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 2uzt_1_A DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWENPA QNTAHLDQFE RIKTLGTGSF GRVMLVKHME DATA SEQUENCE TGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLV KLEFSFKDNS DATA SEQUENCE NLYMVMEYVP GGEMFSHLRR IGRFSEPHAR FYAAQIVLTF EYLHSLDLIY DATA SEQUENCE RDLKPENLLI DQQGYIQVTD FGFAKRVKGR TWTLCGTPEY LAPEIILSKG DATA SEQUENCE YNKAVDWWAL GVLIYEMAAG YPPFFADQPI QIYEKIVSGK VRFPSHFSSD DATA SEQUENCE LKDLLRNLLQ VDLTKRFGNL KDGVNDIKNH KWFATTDWIA IYQRKVEAPF DATA SEQUENCE IPKFKGPGDT SNFDDYEEEE IRVSINEKCG KEFSEF 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.173 176.094 0.132 0.000 1.182 15 V CA 0.000 62.339 62.300 0.065 0.000 1.235 15 V CB 0.000 31.832 31.823 0.015 0.000 1.184 16 K N 1.466 121.913 120.400 0.078 0.000 2.148 16 K HA -0.104 4.208 4.320 -0.013 0.000 0.204 16 K C 1.773 178.418 176.600 0.075 0.000 1.050 16 K CA 2.066 58.392 56.287 0.065 0.000 0.942 16 K CB -0.059 32.462 32.500 0.034 0.000 0.724 16 K HN 0.615 nan 8.250 nan 0.000 0.446 17 E N -0.562 119.690 120.200 0.087 0.000 2.051 17 E HA -0.141 4.201 4.350 -0.013 0.000 0.192 17 E C 1.725 178.394 176.600 0.115 0.000 0.991 17 E CA 1.286 57.737 56.400 0.084 0.000 0.799 17 E CB -0.473 29.277 29.700 0.082 0.000 0.748 17 E HN 0.325 nan 8.360 nan 0.000 0.449 18 F N 1.178 121.137 119.950 0.015 0.000 2.102 18 F HA -0.129 4.391 4.527 -0.011 0.000 0.298 18 F C 1.729 177.571 175.800 0.070 0.000 1.105 18 F CA 1.348 59.367 58.000 0.032 0.000 1.239 18 F CB -0.149 38.844 39.000 -0.011 0.000 0.991 18 F HN -0.061 nan 8.300 nan 0.000 0.474 19 L N -0.039 121.202 121.223 0.029 0.000 2.046 19 L HA -0.175 4.157 4.340 -0.013 0.000 0.208 19 L C 2.851 179.659 176.870 -0.105 0.000 1.077 19 L CA 1.123 55.920 54.840 -0.072 0.000 0.747 19 L CB -1.418 40.668 42.059 0.045 0.000 0.896 19 L HN 0.255 nan 8.230 nan 0.000 0.432 20 A N 0.413 123.206 122.820 -0.045 0.000 1.883 20 A HA -0.243 4.069 4.320 -0.013 0.000 0.217 20 A C 2.354 179.909 177.584 -0.048 0.000 1.186 20 A CA 1.900 53.918 52.037 -0.032 0.000 0.624 20 A CB -0.393 18.604 19.000 -0.005 0.000 0.822 20 A HN 0.331 nan 8.150 nan 0.000 0.444 21 K N -0.504 119.853 120.400 -0.072 0.000 2.057 21 K HA -0.029 4.283 4.320 -0.013 0.000 0.206 21 K C 2.331 178.874 176.600 -0.095 0.000 1.050 21 K CA 1.062 57.308 56.287 -0.069 0.000 0.935 21 K CB -0.321 32.142 32.500 -0.061 0.000 0.715 21 K HN 0.446 nan 8.250 nan 0.000 0.439 22 A N 1.731 124.423 122.820 -0.215 0.000 1.902 22 A HA -0.217 4.095 4.320 -0.013 0.000 0.217 22 A C 2.039 179.624 177.584 0.003 0.000 1.181 22 A CA 1.708 53.663 52.037 -0.136 0.000 0.623 22 A CB -0.342 18.512 19.000 -0.242 0.000 0.818 22 A HN 0.207 nan 8.150 nan 0.000 0.443 23 K N -0.230 120.149 120.400 -0.036 0.000 2.148 23 K HA -0.129 4.183 4.320 -0.013 0.000 0.204 23 K C 1.887 178.547 176.600 0.100 0.000 1.050 23 K CA 1.406 57.715 56.287 0.036 0.000 0.942 23 K CB -0.111 32.377 32.500 -0.019 0.000 0.724 23 K HN 0.637 nan 8.250 nan 0.000 0.446 24 E N 0.349 120.578 120.200 0.049 0.000 2.028 24 E HA -0.212 4.130 4.350 -0.013 0.000 0.191 24 E C 1.668 178.305 176.600 0.061 0.000 0.988 24 E CA 1.538 57.965 56.400 0.046 0.000 0.799 24 E CB -0.101 29.613 29.700 0.024 0.000 0.755 24 E HN 0.357 nan 8.360 nan 0.000 0.447 25 D N 0.067 120.510 120.400 0.072 0.000 2.117 25 D HA -0.192 4.440 4.640 -0.013 0.000 0.197 25 D C 1.739 178.108 176.300 0.116 0.000 0.987 25 D CA 0.863 54.912 54.000 0.083 0.000 0.829 25 D CB -0.134 40.720 40.800 0.090 0.000 0.961 25 D HN 0.066 nan 8.370 nan 0.000 0.460 26 F N 0.429 120.400 119.950 0.036 0.000 2.069 26 F HA -0.152 4.368 4.527 -0.012 0.000 0.298 26 F C 1.908 177.758 175.800 0.084 0.000 1.113 26 F CA 1.041 59.071 58.000 0.051 0.000 1.214 26 F CB -0.626 38.361 39.000 -0.022 0.000 0.978 26 F HN 0.003 nan 8.300 nan 0.000 0.474 27 L N 0.990 122.153 121.223 -0.101 0.000 2.043 27 L HA -0.243 4.089 4.340 -0.013 0.000 0.212 27 L C 2.420 179.241 176.870 -0.082 0.000 1.075 27 L CA 1.694 56.447 54.840 -0.145 0.000 0.752 27 L CB -1.225 40.846 42.059 0.020 0.000 0.891 27 L HN 0.093 nan 8.230 nan 0.000 0.432 28 K N -0.055 120.321 120.400 -0.040 0.000 2.044 28 K HA -0.197 4.115 4.320 -0.013 0.000 0.210 28 K C 2.047 178.618 176.600 -0.048 0.000 1.049 28 K CA 1.492 57.765 56.287 -0.023 0.000 0.927 28 K CB -0.368 32.129 32.500 -0.004 0.000 0.713 28 K HN 0.397 nan 8.250 nan 0.000 0.443 29 K N -0.358 119.998 120.400 -0.073 0.000 2.097 29 K HA -0.124 4.188 4.320 -0.013 0.000 0.205 29 K C 1.973 178.506 176.600 -0.112 0.000 1.050 29 K CA 0.888 57.128 56.287 -0.078 0.000 0.938 29 K CB -0.164 32.309 32.500 -0.045 0.000 0.718 29 K HN 0.329 nan 8.250 nan 0.000 0.442 30 W N 2.546 123.587 121.300 -0.432 0.000 2.358 30 W HA -0.194 4.458 4.660 -0.013 0.000 0.303 30 W C 1.003 177.392 176.519 -0.217 0.000 1.208 30 W CA 1.605 58.699 57.345 -0.420 0.000 1.274 30 W CB 0.094 29.130 29.460 -0.706 0.000 1.138 30 W HN 0.127 nan 8.180 nan 0.000 0.515 31 E N -0.354 119.802 120.200 -0.072 0.000 2.216 31 E HA -0.095 4.247 4.350 -0.013 0.000 0.192 31 E C 0.167 176.684 176.600 -0.138 0.000 0.988 31 E CA 0.623 56.960 56.400 -0.105 0.000 0.834 31 E CB -0.112 29.589 29.700 0.003 0.000 0.772 31 E HN 0.129 nan 8.360 nan 0.000 0.479 32 N N 1.547 120.174 118.700 -0.121 0.000 2.791 32 N HA 0.161 4.893 4.740 -0.013 0.000 0.265 32 N C -2.714 172.733 175.510 -0.106 0.000 1.580 32 N CA -0.876 52.114 53.050 -0.100 0.000 0.809 32 N CB 1.316 39.768 38.487 -0.057 0.000 1.178 32 N HN 0.058 nan 8.380 nan 0.000 0.499 33 P HA 0.123 nan 4.420 nan 0.000 0.271 33 P C -0.210 177.034 177.300 -0.093 0.000 1.216 33 P CA -0.186 62.833 63.100 -0.137 0.000 0.776 33 P CB 1.068 32.646 31.700 -0.203 0.000 0.881 34 A N 3.139 125.916 122.820 -0.071 0.000 2.351 34 A HA 0.309 4.621 4.320 -0.013 0.000 0.257 34 A C 0.178 177.733 177.584 -0.048 0.000 1.087 34 A CA -0.033 51.981 52.037 -0.039 0.000 0.798 34 A CB 0.095 19.086 19.000 -0.016 0.000 1.033 34 A HN 0.646 nan 8.150 nan 0.000 0.488 35 Q N -0.224 119.570 119.800 -0.009 0.000 2.456 35 Q HA 0.299 4.632 4.340 -0.013 0.000 0.283 35 Q C -1.043 174.995 176.000 0.063 0.000 1.084 35 Q CA -1.045 54.764 55.803 0.010 0.000 0.801 35 Q CB 1.588 30.336 28.738 0.017 0.000 1.434 35 Q HN 0.842 nan 8.270 nan 0.000 0.419 36 N N 1.123 119.889 118.700 0.110 0.000 2.843 36 N HA -0.191 4.541 4.740 -0.013 0.000 0.303 36 N C -0.391 175.180 175.510 0.101 0.000 1.092 36 N CA 1.336 54.467 53.050 0.135 0.000 0.802 36 N CB -0.378 38.157 38.487 0.079 0.000 0.984 36 N HN 0.550 nan 8.380 nan 0.000 0.595 37 T N -2.117 112.539 114.554 0.170 0.000 3.243 37 T HA 0.702 5.045 4.350 -0.013 0.000 0.264 37 T C 0.318 175.094 174.700 0.126 0.000 1.000 37 T CA 0.048 62.250 62.100 0.171 0.000 0.901 37 T CB 0.294 69.305 68.868 0.238 0.000 1.083 37 T HN 0.626 nan 8.240 nan 0.000 0.559 38 A N 0.582 123.392 122.820 -0.016 0.000 2.415 38 A HA 0.664 4.976 4.320 -0.013 0.000 0.294 38 A C -1.970 175.132 177.584 -0.803 0.000 1.019 38 A CA -1.100 50.775 52.037 -0.271 0.000 0.603 38 A CB 0.527 19.366 19.000 -0.268 0.000 1.382 38 A HN 0.498 nan 8.150 nan 0.000 0.483 39 H N -0.511 117.978 119.070 -0.969 0.000 2.895 39 H HA 0.542 5.090 4.556 -0.013 0.000 0.373 39 H C 0.794 175.588 175.328 -0.890 0.000 1.174 39 H CA -0.531 54.888 56.048 -1.048 0.000 1.144 39 H CB 1.448 30.928 29.762 -0.470 0.000 1.793 39 H HN 0.492 nan 8.280 nan 0.000 0.551 40 L N 1.281 122.208 121.223 -0.495 0.000 2.046 40 L HA -0.115 4.217 4.340 -0.013 0.000 0.208 40 L C 0.809 177.714 176.870 0.058 0.000 1.077 40 L CA 2.331 57.136 54.840 -0.059 0.000 0.747 40 L CB -0.687 41.303 42.059 -0.115 0.000 0.896 40 L HN 0.895 nan 8.230 nan 0.000 0.432 41 D N -1.664 118.717 120.400 -0.032 0.000 2.378 41 D HA -0.174 4.458 4.640 -0.013 0.000 0.227 41 D C 1.615 177.840 176.300 -0.125 0.000 1.012 41 D CA 0.437 54.409 54.000 -0.047 0.000 0.905 41 D CB -0.268 40.494 40.800 -0.064 0.000 0.895 41 D HN 0.481 nan 8.370 nan 0.000 0.532 42 Q N -0.968 118.701 119.800 -0.219 0.000 2.360 42 Q HA 0.186 4.518 4.340 -0.013 0.000 0.202 42 Q C -0.515 175.124 176.000 -0.602 0.000 0.915 42 Q CA 0.077 55.596 55.803 -0.473 0.000 0.943 42 Q CB 0.348 28.698 28.738 -0.646 0.000 1.064 42 Q HN 0.287 nan 8.270 nan 0.000 0.511 43 F N 0.478 120.404 119.950 -0.040 0.000 2.522 43 F HA 0.310 4.829 4.527 -0.013 0.000 0.324 43 F C 0.099 175.910 175.800 0.017 0.000 1.077 43 F CA -1.164 56.858 58.000 0.037 0.000 0.944 43 F CB 1.543 40.604 39.000 0.101 0.000 1.175 43 F HN -0.203 nan 8.300 nan 0.000 0.468 44 E N 2.918 123.252 120.200 0.223 0.000 2.081 44 E HA 0.237 4.579 4.350 -0.013 0.000 0.276 44 E C -0.467 176.223 176.600 0.151 0.000 0.950 44 E CA -0.730 55.748 56.400 0.131 0.000 0.776 44 E CB 0.756 30.500 29.700 0.073 0.000 1.094 44 E HN 0.523 nan 8.360 nan 0.000 0.402 45 R N 5.021 125.595 120.500 0.124 0.000 2.351 45 R HA 0.138 4.470 4.340 -0.013 0.000 0.318 45 R C 0.785 177.136 176.300 0.086 0.000 1.055 45 R CA 0.251 56.413 56.100 0.102 0.000 0.968 45 R CB 0.463 30.815 30.300 0.088 0.000 0.974 45 R HN 0.693 nan 8.270 nan 0.000 0.439 46 I N 2.012 122.630 120.570 0.080 0.000 3.300 46 I HA 0.106 4.268 4.170 -0.013 0.000 0.279 46 I C 0.517 176.668 176.117 0.057 0.000 1.172 46 I CA 0.341 61.685 61.300 0.074 0.000 1.431 46 I CB 0.286 38.342 38.000 0.094 0.000 1.240 46 I HN 0.436 nan 8.210 nan 0.000 0.453 47 K N 0.192 120.614 120.400 0.037 0.000 2.622 47 K HA 0.242 4.554 4.320 -0.013 0.000 0.273 47 K C -1.207 175.407 176.600 0.023 0.000 0.957 47 K CA -0.436 55.879 56.287 0.046 0.000 0.861 47 K CB 1.987 34.523 32.500 0.061 0.000 1.405 47 K HN -0.231 nan 8.250 nan 0.000 0.406 48 T N 3.986 118.575 114.554 0.058 0.000 2.761 48 T HA 0.232 4.574 4.350 -0.013 0.000 0.296 48 T C 1.199 175.917 174.700 0.029 0.000 0.934 48 T CA -0.185 61.924 62.100 0.015 0.000 1.091 48 T CB 0.401 69.293 68.868 0.040 0.000 0.896 48 T HN 0.431 nan 8.240 nan 0.000 0.515 49 L N 2.369 123.519 121.223 -0.121 0.000 2.354 49 L HA 0.387 4.719 4.340 -0.013 0.000 0.212 49 L C 1.369 178.130 176.870 -0.181 0.000 1.091 49 L CA 0.034 54.767 54.840 -0.178 0.000 0.828 49 L CB 0.019 41.792 42.059 -0.477 0.000 0.973 49 L HN 0.762 nan 8.230 nan 0.000 0.461 50 G N -1.564 106.958 108.800 -0.463 0.000 2.523 50 G HA2 0.434 4.386 3.960 -0.013 0.000 0.291 50 G HA3 0.434 4.386 3.960 -0.013 0.000 0.291 50 G C -1.646 172.917 174.900 -0.562 0.000 1.450 50 G CA -0.098 44.593 45.100 -0.681 0.000 0.790 50 G HN -0.229 nan 8.290 nan 0.000 0.496 51 T N -1.917 112.354 114.554 -0.471 0.000 2.778 51 T HA 0.954 5.296 4.350 -0.013 0.000 0.293 51 T C 0.024 174.636 174.700 -0.147 0.000 1.144 51 T CA 0.683 62.631 62.100 -0.253 0.000 1.010 51 T CB 1.616 70.358 68.868 -0.210 0.000 1.325 51 T HN 2.315 nan 8.240 nan 0.000 0.515 52 G N 0.077 108.813 108.800 -0.107 0.000 2.342 52 G HA2 0.454 4.406 3.960 -0.013 0.000 0.297 52 G HA3 0.454 4.406 3.960 -0.013 0.000 0.297 52 G C 0.450 175.276 174.900 -0.124 0.000 1.313 52 G CA 0.423 45.456 45.100 -0.112 0.000 0.830 52 G HN 0.985 nan 8.290 nan 0.000 0.506 53 S N -0.425 115.162 115.700 -0.187 0.000 1.803 53 S HA -0.320 4.142 4.470 -0.013 0.000 0.531 53 S C 1.371 175.887 174.600 -0.139 0.000 0.919 53 S CA 3.144 61.188 58.200 -0.259 0.000 3.338 53 S CB -0.752 62.097 63.200 -0.584 0.000 2.326 53 S HN 1.645 nan 8.310 nan 0.000 0.574 54 F N 0.937 120.864 119.950 -0.039 0.000 2.791 54 F HA 0.778 5.298 4.527 -0.013 0.000 0.308 54 F C 0.442 176.193 175.800 -0.082 0.000 1.138 54 F CA -0.889 57.082 58.000 -0.049 0.000 1.294 54 F CB -0.231 38.746 39.000 -0.038 0.000 0.975 54 F HN 0.405 nan 8.300 nan 0.000 0.512 55 G N 0.876 109.818 108.800 0.236 0.000 2.682 55 G HA2 0.705 4.657 3.960 -0.013 0.000 0.290 55 G HA3 0.705 4.657 3.960 -0.013 0.000 0.290 55 G C -1.700 173.201 174.900 0.001 0.000 1.425 55 G CA -1.239 43.937 45.100 0.126 0.000 0.807 55 G HN 0.457 nan 8.290 nan 0.000 0.482 56 R N -1.402 119.079 120.500 -0.033 0.000 2.774 56 R HA 0.773 5.105 4.340 -0.013 0.000 0.272 56 R C -1.995 174.262 176.300 -0.072 0.000 1.000 56 R CA -0.826 55.227 56.100 -0.078 0.000 0.906 56 R CB 1.952 32.206 30.300 -0.077 0.000 1.227 56 R HN 0.407 nan 8.270 nan 0.000 0.468 57 V N 2.896 122.749 119.914 -0.102 0.000 2.487 57 V HA 0.497 4.609 4.120 -0.013 0.000 0.298 57 V C -0.205 175.830 176.094 -0.098 0.000 1.028 57 V CA -0.656 61.598 62.300 -0.077 0.000 0.860 57 V CB 1.620 33.404 31.823 -0.064 0.000 0.991 57 V HN 0.702 nan 8.190 nan 0.000 0.427 58 M N 4.524 124.085 119.600 -0.064 0.000 2.602 58 M HA 0.550 5.023 4.480 -0.013 0.000 0.312 58 M C -0.858 175.391 176.300 -0.085 0.000 1.181 58 M CA -0.717 54.544 55.300 -0.066 0.000 0.910 58 M CB 2.550 35.140 32.600 -0.016 0.000 1.723 58 M HN 0.390 nan 8.290 nan 0.000 0.459 59 L N 2.605 123.752 121.223 -0.127 0.000 2.319 59 L HA 0.542 4.874 4.340 -0.013 0.000 0.280 59 L C -1.237 175.619 176.870 -0.024 0.000 1.099 59 L CA -0.291 54.428 54.840 -0.201 0.000 0.828 59 L CB 0.804 42.691 42.059 -0.287 0.000 1.150 59 L HN 0.496 nan 8.230 nan 0.000 0.442 60 V N 5.094 125.042 119.914 0.057 0.000 2.962 60 V HA 0.440 4.552 4.120 -0.013 0.000 0.313 60 V C -0.526 175.727 176.094 0.264 0.000 1.099 60 V CA -0.925 61.479 62.300 0.173 0.000 0.971 60 V CB 2.467 34.382 31.823 0.154 0.000 1.028 60 V HN 0.674 nan 8.190 nan 0.000 0.430 61 K N 1.625 122.169 120.400 0.239 0.000 2.413 61 K HA 0.437 4.749 4.320 -0.013 0.000 0.257 61 K C -0.897 175.861 176.600 0.264 0.000 0.946 61 K CA -0.741 55.586 56.287 0.066 0.000 0.823 61 K CB 0.860 33.228 32.500 -0.220 0.000 1.109 61 K HN 0.861 nan 8.250 nan 0.000 0.427 62 H N 5.438 124.666 119.070 0.265 0.000 3.086 62 H HA 0.039 4.587 4.556 -0.013 0.000 0.265 62 H C 1.092 176.378 175.328 -0.070 0.000 1.092 62 H CA 0.566 56.653 56.048 0.066 0.000 1.487 62 H CB 0.388 30.325 29.762 0.292 0.000 1.514 62 H HN 0.708 nan 8.280 nan 0.000 0.497 63 M N 2.884 122.289 119.600 -0.325 0.000 2.082 63 M HA -0.197 4.275 4.480 -0.013 0.000 0.258 63 M C 2.064 178.190 176.300 -0.289 0.000 1.069 63 M CA 1.854 56.995 55.300 -0.265 0.000 1.102 63 M CB -0.109 32.351 32.600 -0.233 0.000 1.336 63 M HN 0.707 nan 8.290 nan 0.000 0.404 64 E N -0.340 119.578 120.200 -0.470 0.000 2.204 64 E HA -0.182 4.161 4.350 -0.013 0.000 0.195 64 E C 1.675 178.179 176.600 -0.160 0.000 0.990 64 E CA 2.069 58.279 56.400 -0.316 0.000 0.821 64 E CB -0.858 28.617 29.700 -0.375 0.000 0.750 64 E HN 0.654 nan 8.360 nan 0.000 0.477 65 T N -4.263 110.230 114.554 -0.102 0.000 2.969 65 T HA 0.425 4.767 4.350 -0.013 0.000 0.250 65 T C 1.587 176.312 174.700 0.042 0.000 1.021 65 T CA 0.622 62.759 62.100 0.061 0.000 1.003 65 T CB 0.560 69.584 68.868 0.260 0.000 1.040 65 T HN 0.345 nan 8.240 nan 0.000 0.492 66 G N 1.989 110.786 108.800 -0.005 0.000 2.179 66 G HA2 -0.243 3.710 3.960 -0.013 0.000 0.260 66 G HA3 -0.243 3.710 3.960 -0.013 0.000 0.260 66 G C -0.090 174.760 174.900 -0.083 0.000 0.977 66 G CA -0.115 44.956 45.100 -0.047 0.000 0.641 66 G HN 0.601 nan 8.290 nan 0.000 0.533 67 N N 1.436 120.147 118.700 0.019 0.000 2.475 67 N HA 0.244 4.976 4.740 -0.013 0.000 0.267 67 N C 0.063 175.438 175.510 -0.225 0.000 1.169 67 N CA 0.162 53.173 53.050 -0.064 0.000 0.947 67 N CB 0.265 38.750 38.487 -0.003 0.000 1.061 67 N HN 0.379 nan 8.380 nan 0.000 0.466 68 H N 2.115 121.095 119.070 -0.151 0.000 2.511 68 H HA 0.281 4.829 4.556 -0.013 0.000 0.346 68 H C -0.463 174.679 175.328 -0.310 0.000 1.128 68 H CA 0.375 56.369 56.048 -0.090 0.000 1.342 68 H CB 0.820 30.582 29.762 -0.000 0.000 1.470 68 H HN 0.473 nan 8.280 nan 0.000 0.546 69 Y N -0.888 119.558 120.300 0.242 0.000 2.644 69 Y HA 0.456 4.998 4.550 -0.013 0.000 0.338 69 Y C -0.331 175.611 175.900 0.071 0.000 1.119 69 Y CA -1.067 57.150 58.100 0.195 0.000 1.060 69 Y CB 1.480 40.058 38.460 0.197 0.000 1.294 69 Y HN 0.678 nan 8.280 nan 0.000 0.472 70 A N 2.312 125.302 122.820 0.283 0.000 2.288 70 A HA 0.723 5.035 4.320 -0.013 0.000 0.320 70 A C -0.957 176.681 177.584 0.089 0.000 1.217 70 A CA -0.615 51.504 52.037 0.138 0.000 0.840 70 A CB 0.588 19.718 19.000 0.216 0.000 1.179 70 A HN 0.757 nan 8.150 nan 0.000 0.504 71 M N 3.519 123.130 119.600 0.018 0.000 2.125 71 M HA 0.398 4.870 4.480 -0.013 0.000 0.321 71 M C -0.563 175.732 176.300 -0.008 0.000 0.983 71 M CA -0.479 54.809 55.300 -0.019 0.000 0.934 71 M CB 1.021 33.578 32.600 -0.071 0.000 1.542 71 M HN 0.708 nan 8.290 nan 0.000 0.424 72 K N 5.906 126.301 120.400 -0.008 0.000 2.201 72 K HA 0.546 4.858 4.320 -0.013 0.000 0.278 72 K C -1.553 175.006 176.600 -0.068 0.000 1.027 72 K CA -0.350 55.925 56.287 -0.020 0.000 0.909 72 K CB 0.824 33.328 32.500 0.006 0.000 1.062 72 K HN 0.770 nan 8.250 nan 0.000 0.465 73 I N 6.104 126.615 120.570 -0.098 0.000 2.382 73 I HA 0.246 4.409 4.170 -0.013 0.000 0.286 73 I C -0.891 175.076 176.117 -0.250 0.000 1.002 73 I CA -1.054 60.105 61.300 -0.235 0.000 1.135 73 I CB 1.298 39.221 38.000 -0.127 0.000 1.288 73 I HN 0.387 nan 8.210 nan 0.000 0.448 74 L N 4.988 125.967 121.223 -0.407 0.000 2.334 74 L HA 0.441 4.773 4.340 -0.013 0.000 0.276 74 L C -0.154 176.409 176.870 -0.511 0.000 1.014 74 L CA -0.363 54.241 54.840 -0.392 0.000 0.815 74 L CB 1.590 43.364 42.059 -0.475 0.000 1.268 74 L HN 0.546 nan 8.230 nan 0.000 0.428 75 D N 2.422 122.570 120.400 -0.421 0.000 2.316 75 D HA 0.102 4.734 4.640 -0.013 0.000 0.245 75 D C 0.945 176.969 176.300 -0.460 0.000 1.171 75 D CA -0.129 53.656 54.000 -0.359 0.000 0.856 75 D CB 1.380 42.060 40.800 -0.200 0.000 1.090 75 D HN 0.447 nan 8.370 nan 0.000 0.476 76 K N 2.412 122.530 120.400 -0.469 0.000 2.044 76 K HA -0.218 4.094 4.320 -0.013 0.000 0.210 76 K C 1.846 178.343 176.600 -0.173 0.000 1.049 76 K CA 1.461 57.469 56.287 -0.466 0.000 0.927 76 K CB 0.168 32.435 32.500 -0.389 0.000 0.713 76 K HN 0.567 nan 8.250 nan 0.000 0.443 77 Q N 0.407 120.134 119.800 -0.121 0.000 2.124 77 Q HA -0.168 4.164 4.340 -0.013 0.000 0.202 77 Q C 2.011 177.981 176.000 -0.050 0.000 0.977 77 Q CA 1.236 57.011 55.803 -0.046 0.000 0.850 77 Q CB -0.015 28.702 28.738 -0.035 0.000 0.901 77 Q HN 0.081 nan 8.270 nan 0.000 0.429 78 K N 0.170 120.505 120.400 -0.108 0.000 2.057 78 K HA -0.102 4.210 4.320 -0.013 0.000 0.206 78 K C 1.914 178.475 176.600 -0.065 0.000 1.050 78 K CA 0.795 57.056 56.287 -0.044 0.000 0.935 78 K CB -0.280 32.209 32.500 -0.019 0.000 0.715 78 K HN -0.015 nan 8.250 nan 0.000 0.439 79 V N 0.015 119.675 119.914 -0.424 0.000 2.287 79 V HA -0.254 3.859 4.120 -0.013 0.000 0.248 79 V C 2.132 178.254 176.094 0.048 0.000 1.053 79 V CA 1.720 63.750 62.300 -0.450 0.000 1.027 79 V CB -0.389 31.119 31.823 -0.526 0.000 0.646 79 V HN 0.081 nan 8.190 nan 0.000 0.447 80 V N -0.390 119.564 119.914 0.068 0.000 2.295 80 V HA -0.301 3.812 4.120 -0.013 0.000 0.246 80 V C 2.449 178.585 176.094 0.071 0.000 1.049 80 V CA 2.300 64.642 62.300 0.070 0.000 1.024 80 V CB -0.693 31.161 31.823 0.051 0.000 0.648 80 V HN 0.514 nan 8.190 nan 0.000 0.447 81 K N -0.164 120.278 120.400 0.071 0.000 2.044 81 K HA -0.159 4.153 4.320 -0.013 0.000 0.210 81 K C 1.775 178.444 176.600 0.116 0.000 1.049 81 K CA 1.607 57.941 56.287 0.080 0.000 0.927 81 K CB -0.220 32.326 32.500 0.076 0.000 0.713 81 K HN 0.404 nan 8.250 nan 0.000 0.443 82 L N 0.962 122.299 121.223 0.189 0.000 2.627 82 L HA 0.059 4.391 4.340 -0.013 0.000 0.232 82 L C 0.057 177.053 176.870 0.211 0.000 1.150 82 L CA 0.167 55.141 54.840 0.223 0.000 0.917 82 L CB -0.139 42.123 42.059 0.339 0.000 1.104 82 L HN 0.160 nan 8.230 nan 0.000 0.445 83 K N 0.593 121.088 120.400 0.158 0.000 3.077 83 K HA -0.216 4.097 4.320 -0.013 0.000 0.264 83 K C 0.254 176.942 176.600 0.147 0.000 1.008 83 K CA 0.199 56.553 56.287 0.111 0.000 0.740 83 K CB -0.851 31.691 32.500 0.070 0.000 1.273 83 K HN 0.351 nan 8.250 nan 0.000 0.477 84 Q N -0.445 119.505 119.800 0.251 0.000 2.189 84 Q HA 0.218 4.550 4.340 -0.013 0.000 0.221 84 Q C 1.541 177.700 176.000 0.265 0.000 0.848 84 Q CA 0.005 56.012 55.803 0.340 0.000 1.007 84 Q CB 0.258 29.375 28.738 0.631 0.000 1.116 84 Q HN 0.507 nan 8.270 nan 0.000 0.481 85 I N 0.377 121.027 120.570 0.133 0.000 2.099 85 I HA -0.324 3.838 4.170 -0.013 0.000 0.239 85 I C 2.303 178.474 176.117 0.089 0.000 1.066 85 I CA 1.501 62.838 61.300 0.063 0.000 1.324 85 I CB -0.012 37.877 38.000 -0.185 0.000 1.037 85 I HN 0.186 nan 8.210 nan 0.000 0.401 86 E N 0.610 120.819 120.200 0.015 0.000 2.077 86 E HA -0.234 4.108 4.350 -0.013 0.000 0.193 86 E C 2.072 178.782 176.600 0.183 0.000 0.989 86 E CA 1.715 58.141 56.400 0.044 0.000 0.800 86 E CB -0.238 29.441 29.700 -0.035 0.000 0.746 86 E HN 0.543 nan 8.360 nan 0.000 0.452 87 H N -1.442 117.754 119.070 0.210 0.000 2.387 87 H HA -0.059 4.490 4.556 -0.013 0.000 0.299 87 H C 1.851 177.328 175.328 0.249 0.000 1.090 87 H CA 1.383 57.579 56.048 0.247 0.000 1.332 87 H CB 0.170 30.111 29.762 0.298 0.000 1.386 87 H HN 0.151 nan 8.280 nan 0.000 0.516 88 T N 0.782 115.573 114.554 0.395 0.000 2.777 88 T HA -0.092 4.251 4.350 -0.013 0.000 0.266 88 T C 2.134 177.051 174.700 0.363 0.000 1.040 88 T CA 0.762 63.082 62.100 0.367 0.000 1.141 88 T CB -0.173 68.917 68.868 0.370 0.000 0.868 88 T HN 0.214 nan 8.240 nan 0.000 0.444 89 L N 1.210 122.635 121.223 0.336 0.000 2.083 89 L HA -0.123 4.210 4.340 -0.013 0.000 0.209 89 L C 2.571 179.556 176.870 0.190 0.000 1.083 89 L CA 0.901 55.896 54.840 0.259 0.000 0.752 89 L CB -0.639 41.527 42.059 0.178 0.000 0.899 89 L HN 0.231 nan 8.230 nan 0.000 0.433 90 N N 0.179 119.028 118.700 0.249 0.000 2.084 90 N HA -0.244 4.489 4.740 -0.013 0.000 0.190 90 N C 1.765 177.449 175.510 0.290 0.000 1.030 90 N CA 1.493 54.720 53.050 0.294 0.000 0.849 90 N CB -0.231 38.468 38.487 0.352 0.000 1.012 90 N HN 0.419 nan 8.380 nan 0.000 0.423 91 E N 0.921 121.290 120.200 0.281 0.000 2.085 91 E HA -0.194 4.148 4.350 -0.013 0.000 0.194 91 E C 1.873 178.569 176.600 0.160 0.000 0.994 91 E CA 1.069 57.629 56.400 0.267 0.000 0.801 91 E CB 0.136 29.995 29.700 0.264 0.000 0.743 91 E HN 0.046 nan 8.360 nan 0.000 0.453 92 K N 1.024 121.479 120.400 0.090 0.000 2.025 92 K HA -0.154 4.159 4.320 -0.013 0.000 0.207 92 K C 2.266 178.803 176.600 -0.105 0.000 1.049 92 K CA 1.319 57.532 56.287 -0.124 0.000 0.933 92 K CB -0.262 31.978 32.500 -0.434 0.000 0.714 92 K HN 0.086 nan 8.250 nan 0.000 0.438 93 R N 0.279 120.755 120.500 -0.040 0.000 2.115 93 R HA 0.017 4.349 4.340 -0.013 0.000 0.230 93 R C 2.388 178.787 176.300 0.165 0.000 1.111 93 R CA 0.963 57.028 56.100 -0.059 0.000 0.976 93 R CB -0.073 30.084 30.300 -0.240 0.000 0.870 93 R HN 0.169 nan 8.270 nan 0.000 0.445 94 I N 0.428 121.189 120.570 0.318 0.000 2.277 94 I HA -0.244 3.918 4.170 -0.013 0.000 0.243 94 I C 2.089 178.334 176.117 0.213 0.000 1.094 94 I CA 0.883 62.441 61.300 0.430 0.000 1.393 94 I CB -0.131 38.120 38.000 0.418 0.000 1.078 94 I HN 0.200 nan 8.210 nan 0.000 0.417 95 L N 0.698 121.950 121.223 0.048 0.000 2.131 95 L HA -0.221 4.111 4.340 -0.013 0.000 0.210 95 L C 2.548 179.407 176.870 -0.018 0.000 1.092 95 L CA 1.316 56.108 54.840 -0.080 0.000 0.759 95 L CB -0.549 41.440 42.059 -0.117 0.000 0.903 95 L HN 0.419 nan 8.230 nan 0.000 0.435 96 Q N -0.384 119.415 119.800 -0.002 0.000 2.472 96 Q HA -0.001 4.332 4.340 -0.013 0.000 0.208 96 Q C 1.533 177.557 176.000 0.040 0.000 0.958 96 Q CA 1.245 57.041 55.803 -0.011 0.000 0.932 96 Q CB -0.130 28.574 28.738 -0.058 0.000 1.007 96 Q HN 0.304 nan 8.270 nan 0.000 0.508 97 A N 0.338 123.229 122.820 0.119 0.000 2.288 97 A HA 0.393 4.705 4.320 -0.013 0.000 0.216 97 A C 0.702 178.505 177.584 0.366 0.000 1.199 97 A CA 0.218 52.360 52.037 0.175 0.000 0.891 97 A CB 0.291 19.341 19.000 0.083 0.000 0.923 97 A HN 0.297 nan 8.150 nan 0.000 0.500 98 V N -1.345 118.769 119.914 0.333 0.000 2.997 98 V HA 0.614 4.726 4.120 -0.013 0.000 0.311 98 V C -0.408 175.832 176.094 0.244 0.000 1.066 98 V CA -0.952 61.573 62.300 0.374 0.000 1.039 98 V CB 1.537 33.541 31.823 0.302 0.000 1.081 98 V HN 0.325 nan 8.190 nan 0.000 0.467 99 N N 1.369 120.229 118.700 0.267 0.000 2.655 99 N HA 0.394 5.126 4.740 -0.013 0.000 0.277 99 N C -2.337 173.149 175.510 -0.040 0.000 1.177 99 N CA -0.149 52.958 53.050 0.096 0.000 0.882 99 N CB 1.847 40.395 38.487 0.102 0.000 1.481 99 N HN 0.770 nan 8.380 nan 0.000 0.547 100 F N 4.687 124.450 119.950 -0.311 0.000 2.628 100 F HA 0.498 5.017 4.527 -0.014 0.000 0.309 100 F C -1.682 173.914 175.800 -0.340 0.000 1.108 100 F CA -1.541 56.199 58.000 -0.434 0.000 0.971 100 F CB 1.941 40.548 39.000 -0.655 0.000 1.279 100 F HN 0.216 nan 8.300 nan 0.000 0.441 101 P HA -0.155 nan 4.420 nan 0.000 0.221 101 P C 0.775 177.733 177.300 -0.570 0.000 1.145 101 P CA 1.598 64.180 63.100 -0.863 0.000 0.795 101 P CB 0.030 30.918 31.700 -1.352 0.000 0.775 102 F N -0.939 118.997 119.950 -0.023 0.000 2.664 102 F HA 0.311 4.831 4.527 -0.013 0.000 0.303 102 F C 1.244 177.133 175.800 0.148 0.000 1.092 102 F CA -0.598 57.462 58.000 0.099 0.000 1.305 102 F CB -0.414 38.687 39.000 0.167 0.000 1.054 102 F HN -0.221 nan 8.300 nan 0.000 0.565 103 L N 1.058 122.438 121.223 0.262 0.000 2.325 103 L HA 0.486 4.818 4.340 -0.013 0.000 0.278 103 L C -0.116 176.837 176.870 0.137 0.000 1.023 103 L CA -1.394 53.585 54.840 0.232 0.000 0.811 103 L CB 1.894 44.074 42.059 0.202 0.000 1.249 103 L HN -0.211 nan 8.230 nan 0.000 0.431 104 V N 0.259 120.265 119.914 0.153 0.000 2.572 104 V HA 0.198 4.310 4.120 -0.013 0.000 0.291 104 V C 0.048 176.167 176.094 0.042 0.000 1.039 104 V CA -0.786 61.578 62.300 0.108 0.000 1.055 104 V CB -0.035 31.876 31.823 0.147 0.000 0.969 104 V HN 0.673 nan 8.190 nan 0.000 0.482 105 K N 4.621 125.038 120.400 0.029 0.000 2.258 105 K HA 0.481 4.794 4.320 -0.013 0.000 0.284 105 K C -0.532 176.053 176.600 -0.026 0.000 1.051 105 K CA -0.685 55.597 56.287 -0.008 0.000 0.923 105 K CB 1.446 33.938 32.500 -0.014 0.000 1.046 105 K HN 0.688 nan 8.250 nan 0.000 0.474 106 L N 3.877 125.068 121.223 -0.054 0.000 2.385 106 L HA 0.011 4.343 4.340 -0.013 0.000 0.281 106 L C 0.915 177.689 176.870 -0.161 0.000 1.106 106 L CA 0.681 55.474 54.840 -0.079 0.000 0.856 106 L CB 0.269 42.286 42.059 -0.069 0.000 1.186 106 L HN 0.607 nan 8.230 nan 0.000 0.453 107 E N 4.410 124.438 120.200 -0.287 0.000 2.102 107 E HA 0.102 4.444 4.350 -0.013 0.000 0.190 107 E C -0.478 175.559 176.600 -0.939 0.000 0.971 107 E CA 1.009 56.999 56.400 -0.682 0.000 0.821 107 E CB 0.165 29.298 29.700 -0.944 0.000 0.777 107 E HN 0.524 nan 8.360 nan 0.000 0.460 108 F N -0.725 119.194 119.950 -0.051 0.000 2.645 108 F HA 0.357 4.877 4.527 -0.013 0.000 0.310 108 F C -0.312 175.533 175.800 0.076 0.000 1.102 108 F CA -1.246 56.783 58.000 0.048 0.000 0.952 108 F CB 1.803 40.888 39.000 0.142 0.000 1.326 108 F HN -0.286 nan 8.300 nan 0.000 0.456 109 S N 1.325 117.248 115.700 0.371 0.000 2.533 109 S HA 0.919 5.381 4.470 -0.013 0.000 0.271 109 S C -1.433 173.407 174.600 0.400 0.000 1.143 109 S CA -0.680 57.645 58.200 0.207 0.000 0.891 109 S CB 1.921 65.116 63.200 -0.008 0.000 1.105 109 S HN 0.973 nan 8.310 nan 0.000 0.468 110 F N -0.747 119.385 119.950 0.304 0.000 2.817 110 F HA 0.859 5.378 4.527 -0.013 0.000 0.317 110 F C -1.414 174.589 175.800 0.338 0.000 1.168 110 F CA -1.104 57.035 58.000 0.232 0.000 0.911 110 F CB 0.979 39.989 39.000 0.017 0.000 1.337 110 F HN 0.881 nan 8.300 nan 0.000 0.464 111 K N -0.246 120.394 120.400 0.401 0.000 2.512 111 K HA 0.753 5.066 4.320 -0.013 0.000 0.263 111 K C -2.194 174.556 176.600 0.251 0.000 0.966 111 K CA -0.769 55.638 56.287 0.199 0.000 0.851 111 K CB 2.995 35.465 32.500 -0.051 0.000 1.395 111 K HN 0.775 nan 8.250 nan 0.000 0.440 112 D N -0.493 120.028 120.400 0.201 0.000 2.801 112 D HA 0.158 4.791 4.640 -0.013 0.000 0.277 112 D C 0.203 176.540 176.300 0.061 0.000 1.125 112 D CA -0.739 53.360 54.000 0.165 0.000 1.102 112 D CB 0.111 41.055 40.800 0.241 0.000 1.400 112 D HN 0.655 nan 8.370 nan 0.000 0.601 113 N N -0.981 117.752 118.700 0.056 0.000 2.137 113 N HA -0.127 4.605 4.740 -0.013 0.000 0.190 113 N C 1.027 176.526 175.510 -0.019 0.000 1.017 113 N CA 1.477 54.540 53.050 0.021 0.000 0.859 113 N CB 0.001 38.505 38.487 0.028 0.000 1.002 113 N HN 0.247 nan 8.380 nan 0.000 0.428 114 S N -0.665 115.016 115.700 -0.031 0.000 2.527 114 S HA 0.167 4.629 4.470 -0.013 0.000 0.227 114 S C 0.275 174.743 174.600 -0.220 0.000 1.059 114 S CA -0.195 57.949 58.200 -0.093 0.000 0.919 114 S CB 0.379 63.547 63.200 -0.054 0.000 0.805 114 S HN 0.256 nan 8.310 nan 0.000 0.500 115 N N 0.741 119.275 118.700 -0.277 0.000 2.545 115 N HA 0.573 5.305 4.740 -0.013 0.000 0.289 115 N C -1.288 173.733 175.510 -0.815 0.000 1.279 115 N CA -0.496 52.197 53.050 -0.594 0.000 0.824 115 N CB 1.160 39.179 38.487 -0.780 0.000 1.395 115 N HN 0.068 nan 8.380 nan 0.000 0.526 116 L N 0.897 121.482 121.223 -1.063 0.000 2.346 116 L HA 0.508 4.840 4.340 -0.013 0.000 0.274 116 L C -1.319 174.942 176.870 -1.016 0.000 1.007 116 L CA -0.774 53.405 54.840 -1.101 0.000 0.818 116 L CB 1.079 42.347 42.059 -1.318 0.000 1.284 116 L HN 0.437 nan 8.230 nan 0.000 0.424 117 Y N 2.566 122.573 120.300 -0.489 0.000 2.406 117 Y HA 0.562 5.104 4.550 -0.013 0.000 0.340 117 Y C -0.173 175.521 175.900 -0.343 0.000 0.975 117 Y CA -0.831 56.932 58.100 -0.562 0.000 1.056 117 Y CB 2.206 39.892 38.460 -1.289 0.000 1.210 117 Y HN 0.318 nan 8.280 nan 0.000 0.448 118 M N 4.423 123.984 119.600 -0.065 0.000 2.134 118 M HA 0.447 4.919 4.480 -0.013 0.000 0.310 118 M C -1.389 174.888 176.300 -0.038 0.000 0.966 118 M CA -0.791 54.503 55.300 -0.010 0.000 0.922 118 M CB 1.764 34.390 32.600 0.043 0.000 1.537 118 M HN 0.333 nan 8.290 nan 0.000 0.424 119 V N 5.485 125.379 119.914 -0.033 0.000 2.347 119 V HA 0.553 4.665 4.120 -0.013 0.000 0.280 119 V C -0.092 175.967 176.094 -0.058 0.000 1.021 119 V CA -0.235 62.031 62.300 -0.056 0.000 0.847 119 V CB 1.372 33.169 31.823 -0.044 0.000 0.990 119 V HN 0.901 nan 8.190 nan 0.000 0.444 120 M N 2.474 122.104 119.600 0.049 0.000 2.690 120 M HA 0.511 4.984 4.480 -0.013 0.000 0.302 120 M C -0.132 176.325 176.300 0.261 0.000 1.234 120 M CA -0.722 54.637 55.300 0.098 0.000 0.853 120 M CB 2.078 34.732 32.600 0.091 0.000 1.748 120 M HN 0.636 nan 8.290 nan 0.000 0.469 121 E N 1.159 121.495 120.200 0.226 0.000 2.465 121 E HA -0.069 4.273 4.350 -0.013 0.000 0.260 121 E C -1.563 175.194 176.600 0.263 0.000 0.980 121 E CA 0.006 56.555 56.400 0.249 0.000 0.927 121 E CB 0.520 30.303 29.700 0.138 0.000 0.934 121 E HN 0.470 nan 8.360 nan 0.000 0.459 122 Y N 4.667 125.044 120.300 0.129 0.000 2.335 122 Y HA 0.289 4.831 4.550 -0.012 0.000 0.331 122 Y C -0.856 175.102 175.900 0.097 0.000 1.094 122 Y CA -0.846 57.321 58.100 0.111 0.000 1.253 122 Y CB 0.894 39.421 38.460 0.111 0.000 1.203 122 Y HN 0.293 nan 8.280 nan 0.000 0.508 123 V N 9.455 129.182 119.914 -0.312 0.000 2.277 123 V HA 0.312 4.424 4.120 -0.013 0.000 0.269 123 V C -1.579 174.144 176.094 -0.617 0.000 1.036 123 V CA -0.636 61.468 62.300 -0.327 0.000 0.821 123 V CB 0.087 31.896 31.823 -0.024 0.000 1.052 123 V HN 0.868 nan 8.190 nan 0.000 0.462 124 P HA -0.077 nan 4.420 nan 0.000 0.222 124 P C 1.624 178.698 177.300 -0.377 0.000 1.147 124 P CA 1.692 64.335 63.100 -0.761 0.000 0.790 124 P CB 0.089 31.151 31.700 -1.063 0.000 0.780 125 G N -1.412 107.183 108.800 -0.342 0.000 2.498 125 G HA2 0.333 4.285 3.960 -0.013 0.000 0.219 125 G HA3 0.333 4.285 3.960 -0.013 0.000 0.219 125 G C 0.989 175.820 174.900 -0.115 0.000 1.119 125 G CA 1.108 46.078 45.100 -0.217 0.000 0.766 125 G HN 0.892 nan 8.290 nan 0.000 0.552 126 G N -0.746 107.821 108.800 -0.389 0.000 2.631 126 G HA2 -0.075 3.877 3.960 -0.013 0.000 0.504 126 G HA3 -0.075 3.877 3.960 -0.013 0.000 0.504 126 G C -0.672 174.135 174.900 -0.155 0.000 1.306 126 G CA -0.462 44.173 45.100 -0.776 0.000 0.897 126 G HN 0.442 nan 8.290 nan 0.000 0.520 127 E N -0.265 119.887 120.200 -0.079 0.000 2.301 127 E HA 0.460 4.802 4.350 -0.013 0.000 0.275 127 E C 1.594 178.332 176.600 0.229 0.000 1.030 127 E CA -0.312 56.179 56.400 0.152 0.000 0.852 127 E CB 1.475 31.311 29.700 0.227 0.000 1.060 127 E HN 0.565 nan 8.360 nan 0.000 0.401 128 M N 3.141 122.878 119.600 0.229 0.000 2.159 128 M HA -0.145 4.327 4.480 -0.013 0.000 0.263 128 M C 1.661 178.114 176.300 0.255 0.000 1.063 128 M CA 1.507 56.961 55.300 0.257 0.000 1.110 128 M CB -0.046 32.628 32.600 0.124 0.000 1.374 128 M HN 0.731 nan 8.290 nan 0.000 0.411 129 F N 0.415 120.422 119.950 0.094 0.000 2.091 129 F HA -0.294 4.226 4.527 -0.012 0.000 0.299 129 F C 2.623 178.434 175.800 0.018 0.000 1.103 129 F CA 2.251 60.282 58.000 0.053 0.000 1.228 129 F CB -0.814 38.217 39.000 0.052 0.000 0.984 129 F HN 0.274 nan 8.300 nan 0.000 0.477 130 S N -0.341 115.399 115.700 0.066 0.000 2.354 130 S HA -0.275 4.187 4.470 -0.013 0.000 0.219 130 S C 2.211 176.661 174.600 -0.249 0.000 1.035 130 S CA 1.733 59.851 58.200 -0.137 0.000 1.037 130 S CB -0.820 62.254 63.200 -0.210 0.000 0.956 130 S HN 0.607 nan 8.310 nan 0.000 0.428 131 H N 0.575 119.646 119.070 0.003 0.000 2.352 131 H HA -0.082 4.466 4.556 -0.012 0.000 0.299 131 H C 2.234 177.560 175.328 -0.004 0.000 1.097 131 H CA 1.713 57.770 56.048 0.015 0.000 1.311 131 H CB -0.813 28.999 29.762 0.083 0.000 1.377 131 H HN 0.371 nan 8.280 nan 0.000 0.504 132 L N 1.106 122.337 121.223 0.014 0.000 2.046 132 L HA -0.129 4.203 4.340 -0.013 0.000 0.208 132 L C 2.490 179.144 176.870 -0.360 0.000 1.077 132 L CA 1.411 56.004 54.840 -0.413 0.000 0.747 132 L CB -0.216 41.484 42.059 -0.599 0.000 0.896 132 L HN -0.034 nan 8.230 nan 0.000 0.432 133 R N -0.438 119.822 120.500 -0.400 0.000 2.075 133 R HA -0.127 4.205 4.340 -0.013 0.000 0.232 133 R C 2.404 178.574 176.300 -0.216 0.000 1.126 133 R CA 1.530 57.407 56.100 -0.371 0.000 0.963 133 R CB -0.727 29.242 30.300 -0.552 0.000 0.858 133 R HN 0.441 nan 8.270 nan 0.000 0.435 134 R N 0.610 121.005 120.500 -0.175 0.000 2.062 134 R HA 0.006 4.339 4.340 -0.013 0.000 0.231 134 R C 2.360 178.617 176.300 -0.072 0.000 1.136 134 R CA 1.225 57.265 56.100 -0.101 0.000 0.948 134 R CB -0.224 30.029 30.300 -0.078 0.000 0.845 134 R HN 0.114 nan 8.270 nan 0.000 0.430 135 I N -0.506 120.032 120.570 -0.054 0.000 2.394 135 I HA -0.125 4.037 4.170 -0.013 0.000 0.251 135 I C 1.790 177.869 176.117 -0.064 0.000 1.136 135 I CA 1.353 62.637 61.300 -0.027 0.000 1.425 135 I CB -0.109 37.926 38.000 0.058 0.000 1.079 135 I HN 0.698 nan 8.210 nan 0.000 0.425 136 G N 1.301 110.028 108.800 -0.122 0.000 3.642 136 G HA2 -0.222 3.730 3.960 -0.013 0.000 0.205 136 G HA3 -0.222 3.730 3.960 -0.013 0.000 0.205 136 G C 0.412 175.203 174.900 -0.180 0.000 1.526 136 G CA 0.042 45.071 45.100 -0.118 0.000 1.097 136 G HN 0.474 nan 8.290 nan 0.000 0.596 137 R N -0.762 119.627 120.500 -0.185 0.000 2.692 137 R HA 0.680 5.012 4.340 -0.013 0.000 0.269 137 R C -1.413 174.804 176.300 -0.139 0.000 1.030 137 R CA -0.989 54.954 56.100 -0.262 0.000 0.882 137 R CB 0.628 30.840 30.300 -0.145 0.000 1.250 137 R HN 0.279 nan 8.270 nan 0.000 0.465 138 F N 1.114 120.980 119.950 -0.141 0.000 2.379 138 F HA 0.396 4.915 4.527 -0.014 0.000 0.332 138 F C 1.214 176.950 175.800 -0.107 0.000 1.096 138 F CA -0.936 56.936 58.000 -0.213 0.000 1.105 138 F CB 1.601 40.317 39.000 -0.473 0.000 1.189 138 F HN 0.738 nan 8.300 nan 0.000 0.515 139 S N 0.794 116.591 115.700 0.163 0.000 2.587 139 S HA 0.076 4.538 4.470 -0.013 0.000 0.260 139 S C 0.933 175.583 174.600 0.084 0.000 1.353 139 S CA -0.449 57.795 58.200 0.074 0.000 0.995 139 S CB 0.540 63.765 63.200 0.042 0.000 0.912 139 S HN 0.689 nan 8.310 nan 0.000 0.568 140 E N 1.038 121.271 120.200 0.054 0.000 2.077 140 E HA -0.078 4.264 4.350 -0.013 0.000 0.193 140 E C -0.757 175.840 176.600 -0.005 0.000 0.989 140 E CA 1.225 57.692 56.400 0.112 0.000 0.800 140 E CB -1.302 28.489 29.700 0.151 0.000 0.746 140 E HN 0.583 nan 8.360 nan 0.000 0.452 141 P HA -0.150 nan 4.420 nan 0.000 0.218 141 P C 1.096 178.314 177.300 -0.137 0.000 1.149 141 P CA 1.183 64.168 63.100 -0.191 0.000 0.817 141 P CB -0.043 31.548 31.700 -0.182 0.000 0.785 142 H N -0.640 118.301 119.070 -0.215 0.000 2.357 142 H HA -0.029 4.519 4.556 -0.014 0.000 0.301 142 H C 1.838 176.979 175.328 -0.312 0.000 1.082 142 H CA 1.107 56.949 56.048 -0.344 0.000 1.342 142 H CB -0.054 29.518 29.762 -0.317 0.000 1.389 142 H HN -0.021 nan 8.280 nan 0.000 0.511 143 A N 1.228 124.095 122.820 0.079 0.000 1.898 143 A HA -0.168 4.144 4.320 -0.013 0.000 0.216 143 A C 2.383 180.113 177.584 0.243 0.000 1.181 143 A CA 1.394 53.566 52.037 0.226 0.000 0.620 143 A CB -0.632 18.546 19.000 0.296 0.000 0.819 143 A HN 0.485 nan 8.150 nan 0.000 0.442 144 R N -1.587 118.961 120.500 0.081 0.000 2.105 144 R HA -0.178 4.154 4.340 -0.013 0.000 0.239 144 R C 1.936 178.241 176.300 0.009 0.000 1.135 144 R CA 1.876 57.880 56.100 -0.159 0.000 0.967 144 R CB -0.474 29.351 30.300 -0.793 0.000 0.861 144 R HN 0.484 nan 8.270 nan 0.000 0.442 145 F N 0.541 120.347 119.950 -0.241 0.000 2.095 145 F HA -0.239 4.280 4.527 -0.014 0.000 0.298 145 F C 1.429 177.117 175.800 -0.187 0.000 1.104 145 F CA 1.486 59.298 58.000 -0.314 0.000 1.232 145 F CB -0.433 38.263 39.000 -0.507 0.000 0.987 145 F HN 0.011 nan 8.300 nan 0.000 0.475 146 Y N 0.300 120.525 120.300 -0.125 0.000 2.220 146 Y HA 0.057 4.601 4.550 -0.010 0.000 0.291 146 Y C 2.662 178.489 175.900 -0.122 0.000 1.129 146 Y CA 0.570 58.536 58.100 -0.224 0.000 1.161 146 Y CB -1.667 36.789 38.460 -0.006 0.000 0.997 146 Y HN 0.142 nan 8.280 nan 0.000 0.522 147 A N 0.269 123.243 122.820 0.256 0.000 1.940 147 A HA -0.158 4.154 4.320 -0.013 0.000 0.219 147 A C 2.496 180.258 177.584 0.297 0.000 1.176 147 A CA 2.006 54.251 52.037 0.348 0.000 0.631 147 A CB -1.155 18.209 19.000 0.607 0.000 0.814 147 A HN 0.389 nan 8.150 nan 0.000 0.446 148 A N -0.835 122.086 122.820 0.168 0.000 1.930 148 A HA -0.189 4.123 4.320 -0.013 0.000 0.217 148 A C 2.102 179.710 177.584 0.040 0.000 1.175 148 A CA 1.598 53.634 52.037 -0.001 0.000 0.627 148 A CB -0.492 18.270 19.000 -0.396 0.000 0.815 148 A HN 0.664 nan 8.150 nan 0.000 0.443 149 Q N -0.667 118.992 119.800 -0.234 0.000 2.119 149 Q HA -0.085 4.247 4.340 -0.013 0.000 0.201 149 Q C 1.920 177.850 176.000 -0.115 0.000 0.972 149 Q CA 1.098 56.628 55.803 -0.456 0.000 0.847 149 Q CB -0.200 27.908 28.738 -1.051 0.000 0.903 149 Q HN 0.584 nan 8.270 nan 0.000 0.433 150 I N 0.078 120.571 120.570 -0.127 0.000 2.252 150 I HA -0.199 3.964 4.170 -0.013 0.000 0.245 150 I C 2.313 178.288 176.117 -0.236 0.000 1.102 150 I CA 0.994 62.126 61.300 -0.281 0.000 1.385 150 I CB -1.121 36.686 38.000 -0.322 0.000 1.064 150 I HN 0.053 nan 8.210 nan 0.000 0.414 151 V N 1.330 121.300 119.914 0.093 0.000 2.252 151 V HA -0.288 3.825 4.120 -0.013 0.000 0.249 151 V C 2.657 178.931 176.094 0.300 0.000 1.056 151 V CA 1.745 64.238 62.300 0.321 0.000 1.022 151 V CB -0.658 31.364 31.823 0.332 0.000 0.641 151 V HN 0.328 nan 8.190 nan 0.000 0.445 152 L N -0.452 120.976 121.223 0.341 0.000 2.083 152 L HA -0.176 4.156 4.340 -0.013 0.000 0.209 152 L C 2.591 179.635 176.870 0.290 0.000 1.083 152 L CA 1.920 57.011 54.840 0.418 0.000 0.752 152 L CB -0.990 41.484 42.059 0.692 0.000 0.899 152 L HN 0.372 nan 8.230 nan 0.000 0.433 153 T N -0.518 114.192 114.554 0.259 0.000 2.821 153 T HA -0.106 4.236 4.350 -0.013 0.000 0.267 153 T C 1.655 176.359 174.700 0.006 0.000 1.046 153 T CA 1.035 63.151 62.100 0.027 0.000 1.139 153 T CB -0.166 68.789 68.868 0.144 0.000 0.871 153 T HN 0.079 nan 8.240 nan 0.000 0.454 154 F N 1.536 121.357 119.950 -0.215 0.000 2.259 154 F HA 0.121 4.641 4.527 -0.012 0.000 0.298 154 F C 2.404 177.904 175.800 -0.500 0.000 1.088 154 F CA 0.125 57.766 58.000 -0.598 0.000 1.358 154 F CB -0.858 37.583 39.000 -0.932 0.000 1.040 154 F HN 0.296 nan 8.300 nan 0.000 0.505 155 E N -0.530 119.737 120.200 0.113 0.000 2.051 155 E HA -0.296 4.046 4.350 -0.013 0.000 0.192 155 E C 2.296 178.909 176.600 0.022 0.000 0.991 155 E CA 1.407 57.897 56.400 0.150 0.000 0.799 155 E CB -0.519 29.287 29.700 0.176 0.000 0.748 155 E HN 0.378 nan 8.360 nan 0.000 0.449 156 Y N 1.249 121.413 120.300 -0.225 0.000 2.089 156 Y HA -0.225 4.317 4.550 -0.013 0.000 0.282 156 Y C 2.001 177.737 175.900 -0.273 0.000 1.139 156 Y CA 1.975 59.873 58.100 -0.338 0.000 1.123 156 Y CB -0.496 37.379 38.460 -0.975 0.000 0.980 156 Y HN 0.032 nan 8.280 nan 0.000 0.493 157 L N -0.630 120.390 121.223 -0.337 0.000 1.990 157 L HA -0.323 4.009 4.340 -0.013 0.000 0.213 157 L C 2.592 179.302 176.870 -0.267 0.000 1.072 157 L CA 1.733 56.367 54.840 -0.344 0.000 0.755 157 L CB -0.977 41.030 42.059 -0.087 0.000 0.889 157 L HN 0.337 nan 8.230 nan 0.000 0.432 158 H N -0.336 118.601 119.070 -0.222 0.000 2.387 158 H HA -0.130 4.418 4.556 -0.013 0.000 0.299 158 H C 2.605 177.813 175.328 -0.200 0.000 1.099 158 H CA 1.467 57.404 56.048 -0.185 0.000 1.315 158 H CB -0.650 29.068 29.762 -0.073 0.000 1.380 158 H HN 0.428 nan 8.280 nan 0.000 0.513 159 S N 0.180 115.820 115.700 -0.100 0.000 2.469 159 S HA -0.082 4.380 4.470 -0.013 0.000 0.238 159 S C 1.590 176.035 174.600 -0.258 0.000 0.998 159 S CA 0.771 58.884 58.200 -0.146 0.000 0.957 159 S CB -0.250 62.865 63.200 -0.142 0.000 0.764 159 S HN 0.110 nan 8.310 nan 0.000 0.514 160 L N 1.654 122.623 121.223 -0.424 0.000 2.628 160 L HA 0.338 4.670 4.340 -0.013 0.000 0.229 160 L C 0.051 176.664 176.870 -0.428 0.000 1.137 160 L CA 0.260 54.747 54.840 -0.588 0.000 0.909 160 L CB -0.767 40.579 42.059 -1.188 0.000 1.137 160 L HN 0.178 nan 8.230 nan 0.000 0.470 161 D N -0.763 119.476 120.400 -0.267 0.000 2.907 161 D HA -0.182 4.450 4.640 -0.013 0.000 0.226 161 D C -0.134 176.048 176.300 -0.197 0.000 1.141 161 D CA 0.452 54.331 54.000 -0.201 0.000 0.779 161 D CB -0.857 39.834 40.800 -0.182 0.000 1.095 161 D HN 0.069 nan 8.370 nan 0.000 0.430 162 L N 0.654 121.766 121.223 -0.185 0.000 2.325 162 L HA 0.568 4.900 4.340 -0.013 0.000 0.278 162 L C 0.450 177.321 176.870 0.002 0.000 1.023 162 L CA -0.637 54.145 54.840 -0.097 0.000 0.811 162 L CB 1.686 43.672 42.059 -0.122 0.000 1.249 162 L HN -0.003 nan 8.230 nan 0.000 0.431 163 I N 2.634 123.212 120.570 0.014 0.000 2.433 163 I HA 0.168 4.330 4.170 -0.013 0.000 0.292 163 I C -0.007 176.157 176.117 0.078 0.000 1.001 163 I CA -0.672 60.627 61.300 -0.001 0.000 1.119 163 I CB 1.896 39.864 38.000 -0.053 0.000 1.289 163 I HN 0.571 nan 8.210 nan 0.000 0.438 164 Y N 6.066 126.292 120.300 -0.122 0.000 2.176 164 Y HA 0.008 4.550 4.550 -0.013 0.000 0.291 164 Y C 1.525 177.382 175.900 -0.072 0.000 1.122 164 Y CA 1.130 59.157 58.100 -0.121 0.000 1.128 164 Y CB 0.143 38.518 38.460 -0.143 0.000 1.005 164 Y HN 0.542 nan 8.280 nan 0.000 0.509 165 R N -0.087 120.308 120.500 -0.176 0.000 4.000 165 R HA -0.240 4.093 4.340 -0.013 0.000 0.362 165 R C -0.683 175.444 176.300 -0.287 0.000 1.183 165 R CA 1.123 57.104 56.100 -0.198 0.000 1.011 165 R CB -2.050 28.180 30.300 -0.115 0.000 1.501 165 R HN 0.376 nan 8.270 nan 0.000 0.553 166 D N 0.109 120.137 120.400 -0.620 0.000 3.078 166 D HA 0.155 4.787 4.640 -0.013 0.000 0.363 166 D C -1.134 175.039 176.300 -0.211 0.000 1.391 166 D CA -0.424 53.336 54.000 -0.401 0.000 0.754 166 D CB 0.382 40.965 40.800 -0.361 0.000 1.238 166 D HN 0.043 nan 8.370 nan 0.000 0.500 167 L N 2.179 123.462 121.223 0.100 0.000 2.367 167 L HA 0.459 4.791 4.340 -0.013 0.000 0.275 167 L C -0.240 176.525 176.870 -0.175 0.000 1.129 167 L CA 0.623 55.631 54.840 0.280 0.000 0.839 167 L CB 0.030 42.380 42.059 0.485 0.000 1.133 167 L HN 0.238 nan 8.230 nan 0.000 0.453 168 K N 2.612 122.886 120.400 -0.210 0.000 2.703 168 K HA 0.324 4.636 4.320 -0.013 0.000 0.285 168 K C -2.884 173.659 176.600 -0.094 0.000 1.014 168 K CA -1.276 54.699 56.287 -0.520 0.000 0.858 168 K CB 0.386 32.493 32.500 -0.655 0.000 1.467 168 K HN 0.065 nan 8.250 nan 0.000 0.383 169 P HA -0.197 nan 4.420 nan 0.000 0.216 169 P C 0.424 177.841 177.300 0.195 0.000 1.150 169 P CA 1.541 64.745 63.100 0.174 0.000 0.843 169 P CB 0.147 32.013 31.700 0.277 0.000 0.787 170 E N -1.073 119.211 120.200 0.140 0.000 2.209 170 E HA -0.141 4.202 4.350 -0.013 0.000 0.196 170 E C 1.192 177.831 176.600 0.065 0.000 0.993 170 E CA 0.968 57.399 56.400 0.051 0.000 0.819 170 E CB -0.602 29.021 29.700 -0.130 0.000 0.745 170 E HN 0.269 nan 8.360 nan 0.000 0.477 171 N N -0.382 118.356 118.700 0.064 0.000 2.236 171 N HA 0.113 4.846 4.740 -0.013 0.000 0.196 171 N C -0.643 174.939 175.510 0.121 0.000 1.114 171 N CA 0.178 53.286 53.050 0.097 0.000 0.859 171 N CB 0.570 39.124 38.487 0.112 0.000 0.982 171 N HN 0.101 nan 8.380 nan 0.000 0.493 172 L N 1.453 122.736 121.223 0.101 0.000 2.280 172 L HA 0.471 4.804 4.340 -0.013 0.000 0.287 172 L C -0.322 176.596 176.870 0.079 0.000 1.023 172 L CA -0.486 54.392 54.840 0.064 0.000 0.819 172 L CB 1.335 43.393 42.059 -0.001 0.000 1.212 172 L HN -0.231 nan 8.230 nan 0.000 0.420 173 L N 3.783 125.063 121.223 0.095 0.000 2.352 173 L HA 0.565 4.897 4.340 -0.013 0.000 0.269 173 L C -0.310 176.590 176.870 0.050 0.000 1.034 173 L CA -0.923 53.986 54.840 0.115 0.000 0.806 173 L CB 1.958 44.123 42.059 0.178 0.000 1.244 173 L HN 0.362 nan 8.230 nan 0.000 0.447 174 I N 1.078 121.673 120.570 0.041 0.000 2.359 174 I HA 0.223 4.385 4.170 -0.013 0.000 0.294 174 I C -0.162 175.927 176.117 -0.046 0.000 0.987 174 I CA -0.610 60.693 61.300 0.004 0.000 1.225 174 I CB 1.130 39.138 38.000 0.013 0.000 1.366 174 I HN 0.609 nan 8.210 nan 0.000 0.466 175 D N 4.599 124.985 120.400 -0.023 0.000 2.478 175 D HA 0.133 4.765 4.640 -0.013 0.000 0.274 175 D C 0.674 176.880 176.300 -0.158 0.000 1.234 175 D CA -0.349 53.600 54.000 -0.085 0.000 1.069 175 D CB 0.581 41.375 40.800 -0.010 0.000 1.113 175 D HN 0.450 nan 8.370 nan 0.000 0.571 176 Q N -1.298 118.389 119.800 -0.188 0.000 2.170 176 Q HA -0.159 4.173 4.340 -0.013 0.000 0.203 176 Q C 1.759 177.691 176.000 -0.113 0.000 0.976 176 Q CA 1.217 56.895 55.803 -0.207 0.000 0.858 176 Q CB -0.077 28.577 28.738 -0.140 0.000 0.907 176 Q HN 0.543 nan 8.270 nan 0.000 0.433 177 Q N -1.145 118.643 119.800 -0.020 0.000 2.444 177 Q HA 0.040 4.372 4.340 -0.013 0.000 0.206 177 Q C 0.667 176.749 176.000 0.136 0.000 0.948 177 Q CA 0.475 56.320 55.803 0.071 0.000 0.946 177 Q CB 0.674 29.484 28.738 0.119 0.000 1.027 177 Q HN 0.551 nan 8.270 nan 0.000 0.513 178 G N 0.250 109.069 108.800 0.033 0.000 2.132 178 G HA2 -0.274 3.678 3.960 -0.013 0.000 0.234 178 G HA3 -0.274 3.678 3.960 -0.013 0.000 0.234 178 G C -0.424 174.610 174.900 0.223 0.000 0.989 178 G CA -0.167 44.920 45.100 -0.020 0.000 0.676 178 G HN 0.249 nan 8.290 nan 0.000 0.522 179 Y N -0.299 120.083 120.300 0.136 0.000 2.432 179 Y HA 0.679 5.221 4.550 -0.013 0.000 0.322 179 Y C 1.129 177.057 175.900 0.046 0.000 1.246 179 Y CA -1.372 56.811 58.100 0.138 0.000 1.268 179 Y CB 0.712 39.252 38.460 0.134 0.000 1.276 179 Y HN 0.034 nan 8.280 nan 0.000 0.499 180 I N 2.308 122.920 120.570 0.070 0.000 2.638 180 I HA 0.104 4.267 4.170 -0.013 0.000 0.286 180 I C -0.345 175.851 176.117 0.131 0.000 1.088 180 I CA -0.426 60.868 61.300 -0.010 0.000 1.397 180 I CB 0.858 38.754 38.000 -0.173 0.000 1.414 180 I HN 0.477 nan 8.210 nan 0.000 0.566 181 Q N 5.127 124.990 119.800 0.105 0.000 2.397 181 Q HA 0.312 4.644 4.340 -0.013 0.000 0.260 181 Q C -0.966 175.121 176.000 0.145 0.000 1.002 181 Q CA -0.591 55.304 55.803 0.154 0.000 0.716 181 Q CB 2.270 31.086 28.738 0.131 0.000 1.258 181 Q HN 0.317 nan 8.270 nan 0.000 0.477 182 V N 3.351 123.364 119.914 0.166 0.000 2.521 182 V HA 0.277 4.389 4.120 -0.013 0.000 0.286 182 V C 0.794 177.061 176.094 0.289 0.000 1.034 182 V CA 0.333 62.712 62.300 0.132 0.000 1.045 182 V CB 0.679 32.507 31.823 0.008 0.000 0.974 182 V HN 0.824 nan 8.190 nan 0.000 0.480 183 T N 0.801 115.516 114.554 0.268 0.000 2.907 183 T HA 0.609 4.952 4.350 -0.013 0.000 0.290 183 T C -0.543 174.357 174.700 0.333 0.000 1.066 183 T CA -0.567 61.742 62.100 0.348 0.000 1.012 183 T CB 1.783 70.794 68.868 0.238 0.000 1.184 183 T HN 0.684 nan 8.240 nan 0.000 0.522 184 D N -0.158 120.456 120.400 0.357 0.000 4.465 184 D HA -0.159 4.473 4.640 -0.013 0.000 0.244 184 D C -0.981 175.432 176.300 0.188 0.000 1.062 184 D CA 0.146 54.276 54.000 0.217 0.000 1.227 184 D CB -1.302 39.524 40.800 0.043 0.000 0.829 184 D HN 0.545 nan 8.370 nan 0.000 0.402 185 F N 1.171 121.213 119.950 0.153 0.000 2.730 185 F HA 0.399 4.918 4.527 -0.013 0.000 0.295 185 F C 2.173 178.000 175.800 0.045 0.000 1.143 185 F CA 0.163 58.272 58.000 0.181 0.000 1.367 185 F CB 0.593 39.740 39.000 0.245 0.000 0.970 185 F HN 0.392 nan 8.300 nan 0.000 0.514 186 G N -0.454 108.331 108.800 -0.025 0.000 2.479 186 G HA2 -0.248 3.704 3.960 -0.013 0.000 0.220 186 G HA3 -0.248 3.704 3.960 -0.013 0.000 0.220 186 G C 1.138 175.875 174.900 -0.270 0.000 1.115 186 G CA 0.827 45.815 45.100 -0.187 0.000 0.757 186 G HN 0.297 nan 8.290 nan 0.000 0.560 187 F N 0.723 120.585 119.950 -0.146 0.000 2.682 187 F HA 0.578 5.097 4.527 -0.013 0.000 0.308 187 F C 1.421 177.120 175.800 -0.168 0.000 1.093 187 F CA -1.320 56.507 58.000 -0.288 0.000 1.244 187 F CB -0.085 38.716 39.000 -0.333 0.000 1.052 187 F HN 0.138 nan 8.300 nan 0.000 0.573 188 A N 1.326 124.223 122.820 0.128 0.000 2.445 188 A HA 0.451 4.763 4.320 -0.013 0.000 0.242 188 A C 0.279 178.006 177.584 0.239 0.000 1.075 188 A CA 0.096 52.262 52.037 0.215 0.000 0.777 188 A CB 0.313 19.595 19.000 0.470 0.000 1.013 188 A HN 0.293 nan 8.150 nan 0.000 0.493 189 K N 0.624 121.140 120.400 0.194 0.000 2.546 189 K HA 0.428 4.740 4.320 -0.013 0.000 0.264 189 K C -0.926 175.736 176.600 0.104 0.000 0.937 189 K CA -0.676 55.725 56.287 0.190 0.000 0.833 189 K CB 1.694 34.292 32.500 0.162 0.000 1.378 189 K HN 0.765 nan 8.250 nan 0.000 0.432 190 R N 3.074 123.631 120.500 0.094 0.000 2.198 190 R HA 0.454 4.786 4.340 -0.013 0.000 0.339 190 R C -1.420 174.860 176.300 -0.033 0.000 1.020 190 R CA -0.369 55.686 56.100 -0.074 0.000 0.864 190 R CB 0.779 30.859 30.300 -0.367 0.000 1.105 190 R HN 0.313 nan 8.270 nan 0.000 0.463 191 V N 3.796 123.666 119.914 -0.073 0.000 2.971 191 V HA 0.425 4.537 4.120 -0.013 0.000 0.309 191 V C -0.832 175.205 176.094 -0.096 0.000 1.130 191 V CA -1.116 61.145 62.300 -0.066 0.000 0.964 191 V CB 2.412 34.184 31.823 -0.086 0.000 1.029 191 V HN 0.706 nan 8.190 nan 0.000 0.427 192 K N 1.909 122.264 120.400 -0.076 0.000 2.323 192 K HA 0.762 5.074 4.320 -0.013 0.000 0.259 192 K C 0.368 176.918 176.600 -0.084 0.000 0.947 192 K CA 0.145 56.385 56.287 -0.078 0.000 0.819 192 K CB 1.932 34.402 32.500 -0.051 0.000 1.109 192 K HN 1.280 nan 8.250 nan 0.000 0.429 193 G N 2.375 111.111 108.800 -0.107 0.000 2.484 193 G HA2 -0.231 3.722 3.960 -0.013 0.000 0.225 193 G HA3 -0.231 3.722 3.960 -0.013 0.000 0.225 193 G C -1.011 173.759 174.900 -0.218 0.000 1.250 193 G CA -0.846 44.179 45.100 -0.125 0.000 0.926 193 G HN 0.565 nan 8.290 nan 0.000 0.581 194 R N -0.342 119.975 120.500 -0.305 0.000 2.598 194 R HA 0.736 5.068 4.340 -0.013 0.000 0.279 194 R C -0.208 175.646 176.300 -0.744 0.000 0.984 194 R CA -0.125 55.630 56.100 -0.575 0.000 0.999 194 R CB 1.819 31.669 30.300 -0.750 0.000 1.114 194 R HN 0.652 nan 8.270 nan 0.000 0.493 195 T N -0.656 113.328 114.554 -0.951 0.000 2.907 195 T HA 0.383 4.725 4.350 -0.013 0.000 0.290 195 T C -0.377 173.679 174.700 -1.074 0.000 1.066 195 T CA -0.559 61.090 62.100 -0.751 0.000 1.012 195 T CB 1.005 69.567 68.868 -0.510 0.000 1.184 195 T HN 0.644 nan 8.240 nan 0.000 0.522 196 W N 0.791 121.895 121.300 -0.327 0.000 2.773 196 W HA 0.156 4.808 4.660 -0.012 0.000 0.297 196 W C 0.398 176.947 176.519 0.051 0.000 1.050 196 W CA -0.187 57.077 57.345 -0.136 0.000 1.467 196 W CB -0.237 29.182 29.460 -0.069 0.000 0.977 196 W HN 0.540 nan 8.180 nan 0.000 0.573 197 T N 4.276 118.965 114.554 0.225 0.000 2.800 197 T HA -0.110 4.232 4.350 -0.013 0.000 0.283 197 T C 0.280 175.084 174.700 0.173 0.000 0.999 197 T CA 0.395 62.618 62.100 0.205 0.000 1.176 197 T CB 0.819 69.813 68.868 0.209 0.000 0.973 197 T HN -0.172 nan 8.240 nan 0.000 0.519 198 L N 5.454 126.715 121.223 0.063 0.000 2.462 198 L HA 0.288 4.620 4.340 -0.013 0.000 0.283 198 L C -0.418 176.342 176.870 -0.182 0.000 1.166 198 L CA 0.071 54.872 54.840 -0.065 0.000 0.964 198 L CB -1.254 40.763 42.059 -0.071 0.000 1.294 198 L HN 0.770 nan 8.230 nan 0.000 0.449 199 C N 3.402 122.528 119.300 -0.289 0.000 2.470 199 C HA 0.958 5.410 4.460 -0.013 0.000 0.341 199 C C 0.830 175.525 174.990 -0.491 0.000 1.190 199 C CA 0.562 59.227 59.018 -0.588 0.000 1.904 199 C CB 1.046 28.419 27.740 -0.611 0.000 2.354 199 C HN 1.123 nan 8.230 nan 0.000 0.509 200 G N 1.950 110.399 108.800 -0.585 0.000 2.337 200 G HA2 0.124 4.076 3.960 -0.013 0.000 0.197 200 G HA3 0.124 4.076 3.960 -0.013 0.000 0.197 200 G C -0.868 174.026 174.900 -0.011 0.000 1.238 200 G CA -0.188 44.799 45.100 -0.189 0.000 1.119 200 G HN 0.777 nan 8.290 nan 0.000 0.514 201 T N 2.502 117.096 114.554 0.067 0.000 2.879 201 T HA 0.604 4.946 4.350 -0.013 0.000 0.290 201 T C -1.438 173.387 174.700 0.209 0.000 0.993 201 T CA -0.407 61.771 62.100 0.130 0.000 0.975 201 T CB 2.447 71.384 68.868 0.115 0.000 0.981 201 T HN 0.317 nan 8.240 nan 0.000 0.439 202 P HA -0.234 nan 4.420 nan 0.000 0.221 202 P C 1.187 178.665 177.300 0.297 0.000 1.160 202 P CA 1.441 64.722 63.100 0.301 0.000 0.933 202 P CB 0.246 32.043 31.700 0.163 0.000 0.793 203 E N -2.742 117.644 120.200 0.310 0.000 2.265 203 E HA -0.166 4.176 4.350 -0.013 0.000 0.196 203 E C 1.068 177.830 176.600 0.269 0.000 0.996 203 E CA 1.060 57.644 56.400 0.307 0.000 0.832 203 E CB -0.606 29.288 29.700 0.323 0.000 0.756 203 E HN 0.486 nan 8.360 nan 0.000 0.491 204 Y N -0.501 119.947 120.300 0.246 0.000 2.555 204 Y HA 0.272 4.814 4.550 -0.013 0.000 0.259 204 Y C 0.016 176.063 175.900 0.245 0.000 1.179 204 Y CA -0.363 57.912 58.100 0.292 0.000 1.230 204 Y CB 0.302 38.901 38.460 0.231 0.000 1.146 204 Y HN -0.117 nan 8.280 nan 0.000 0.526 205 L N 0.938 122.294 121.223 0.221 0.000 2.319 205 L HA 0.469 4.802 4.340 -0.013 0.000 0.280 205 L C 0.723 177.390 176.870 -0.340 0.000 1.099 205 L CA -0.768 54.035 54.840 -0.062 0.000 0.828 205 L CB 0.706 42.679 42.059 -0.145 0.000 1.150 205 L HN 0.123 nan 8.230 nan 0.000 0.442 206 A N 5.548 127.995 122.820 -0.621 0.000 2.366 206 A HA 0.336 4.648 4.320 -0.013 0.000 0.249 206 A C -1.635 175.376 177.584 -0.955 0.000 1.084 206 A CA -1.081 50.182 52.037 -1.289 0.000 0.794 206 A CB 0.054 18.573 19.000 -0.802 0.000 1.034 206 A HN 0.600 nan 8.150 nan 0.000 0.491 207 P HA -0.158 nan 4.420 nan 0.000 0.215 207 P C 0.768 177.810 177.300 -0.430 0.000 1.153 207 P CA 1.692 64.415 63.100 -0.629 0.000 0.853 207 P CB 0.103 31.472 31.700 -0.552 0.000 0.788 208 E N -0.496 119.470 120.200 -0.390 0.000 2.160 208 E HA -0.160 4.182 4.350 -0.013 0.000 0.195 208 E C 1.884 178.330 176.600 -0.257 0.000 0.991 208 E CA 0.968 57.220 56.400 -0.246 0.000 0.810 208 E CB -1.086 28.516 29.700 -0.162 0.000 0.742 208 E HN 0.304 nan 8.360 nan 0.000 0.466 209 I N 0.476 120.771 120.570 -0.457 0.000 2.454 209 I HA -0.182 3.980 4.170 -0.013 0.000 0.254 209 I C 2.245 178.169 176.117 -0.321 0.000 1.156 209 I CA 0.914 61.902 61.300 -0.519 0.000 1.433 209 I CB -0.074 37.489 38.000 -0.727 0.000 1.082 209 I HN 0.135 nan 8.210 nan 0.000 0.432 210 I N 0.246 120.610 120.570 -0.343 0.000 3.860 210 I HA -0.004 4.158 4.170 -0.013 0.000 0.319 210 I C 1.370 177.371 176.117 -0.192 0.000 1.279 210 I CA 0.487 61.593 61.300 -0.324 0.000 1.220 210 I CB 0.329 38.065 38.000 -0.440 0.000 1.027 210 I HN 0.115 nan 8.210 nan 0.000 0.428 211 L N 0.243 121.379 121.223 -0.145 0.000 2.653 211 L HA 0.241 4.573 4.340 -0.013 0.000 0.231 211 L C 1.037 177.908 176.870 0.001 0.000 1.153 211 L CA -0.125 54.669 54.840 -0.076 0.000 0.933 211 L CB -0.161 41.846 42.059 -0.087 0.000 1.175 211 L HN 0.078 nan 8.230 nan 0.000 0.473 212 S N 0.997 116.726 115.700 0.050 0.000 3.405 212 S HA -0.239 4.223 4.470 -0.013 0.000 0.378 212 S C 1.322 176.084 174.600 0.270 0.000 1.012 212 S CA 1.508 59.814 58.200 0.177 0.000 1.144 212 S CB -0.998 62.265 63.200 0.104 0.000 0.903 212 S HN 0.758 nan 8.310 nan 0.000 0.470 213 K N 0.269 120.788 120.400 0.199 0.000 2.374 213 K HA 0.488 4.801 4.320 -0.013 0.000 0.202 213 K C 0.934 177.584 176.600 0.084 0.000 1.040 213 K CA 0.136 56.545 56.287 0.203 0.000 1.085 213 K CB 0.475 33.018 32.500 0.072 0.000 0.873 213 K HN 0.666 nan 8.250 nan 0.000 0.539 214 G N 1.309 110.015 108.800 -0.156 0.000 2.712 214 G HA2 -0.153 3.800 3.960 -0.013 0.000 0.683 214 G HA3 -0.153 3.800 3.960 -0.013 0.000 0.683 214 G C -0.987 173.711 174.900 -0.337 0.000 1.320 214 G CA -0.427 44.143 45.100 -0.884 0.000 0.847 214 G HN 0.474 nan 8.290 nan 0.000 0.553 215 Y N -1.568 118.418 120.300 -0.523 0.000 2.713 215 Y HA 0.786 5.328 4.550 -0.013 0.000 0.335 215 Y C -0.357 175.359 175.900 -0.307 0.000 1.222 215 Y CA -0.807 57.095 58.100 -0.329 0.000 1.061 215 Y CB 0.576 38.875 38.460 -0.268 0.000 1.314 215 Y HN 1.353 nan 8.280 nan 0.000 0.453 216 N N -0.952 117.725 118.700 -0.039 0.000 3.379 216 N HA 0.352 5.085 4.740 -0.013 0.000 0.350 216 N C 0.017 175.484 175.510 -0.072 0.000 1.553 216 N CA -0.932 52.041 53.050 -0.127 0.000 0.712 216 N CB 0.549 38.952 38.487 -0.140 0.000 1.880 216 N HN 0.508 nan 8.380 nan 0.000 0.648 217 K N -0.502 119.771 120.400 -0.211 0.000 2.293 217 K HA -0.116 4.197 4.320 -0.013 0.000 0.204 217 K C 1.574 178.018 176.600 -0.261 0.000 1.045 217 K CA 1.365 57.392 56.287 -0.434 0.000 0.933 217 K CB -0.877 31.125 32.500 -0.831 0.000 0.736 217 K HN 0.639 nan 8.250 nan 0.000 0.463 218 A N 1.697 124.513 122.820 -0.008 0.000 2.076 218 A HA -0.126 4.186 4.320 -0.013 0.000 0.220 218 A C 2.416 180.117 177.584 0.195 0.000 1.160 218 A CA 1.630 53.797 52.037 0.215 0.000 0.653 218 A CB -0.772 18.342 19.000 0.189 0.000 0.801 218 A HN 0.215 nan 8.150 nan 0.000 0.455 219 V N -2.246 117.701 119.914 0.055 0.000 2.515 219 V HA -0.193 3.919 4.120 -0.013 0.000 0.250 219 V C 1.684 177.835 176.094 0.095 0.000 1.058 219 V CA 2.258 64.575 62.300 0.028 0.000 1.064 219 V CB -0.784 30.945 31.823 -0.157 0.000 0.675 219 V HN 0.377 nan 8.190 nan 0.000 0.461 220 D N -0.060 120.293 120.400 -0.080 0.000 2.144 220 D HA -0.128 4.504 4.640 -0.013 0.000 0.200 220 D C 1.822 178.167 176.300 0.076 0.000 0.978 220 D CA 1.730 55.590 54.000 -0.234 0.000 0.833 220 D CB -0.317 39.897 40.800 -0.978 0.000 0.961 220 D HN 0.731 nan 8.370 nan 0.000 0.470 221 W N 0.431 121.925 121.300 0.323 0.000 2.402 221 W HA -0.084 4.569 4.660 -0.012 0.000 0.286 221 W C 2.374 179.125 176.519 0.387 0.000 1.221 221 W CA -0.261 57.322 57.345 0.397 0.000 1.257 221 W CB -0.330 29.326 29.460 0.327 0.000 1.120 221 W HN 0.077 nan 8.180 nan 0.000 0.551 222 W N 1.399 122.922 121.300 0.372 0.000 2.381 222 W HA -0.171 4.483 4.660 -0.011 0.000 0.301 222 W C 2.026 178.712 176.519 0.277 0.000 1.205 222 W CA 2.224 59.731 57.345 0.270 0.000 1.285 222 W CB -0.918 28.639 29.460 0.160 0.000 1.133 222 W HN -0.101 nan 8.180 nan 0.000 0.521 223 A N 1.193 124.376 122.820 0.605 0.000 1.940 223 A HA -0.232 4.080 4.320 -0.013 0.000 0.219 223 A C 1.995 179.878 177.584 0.499 0.000 1.176 223 A CA 1.853 54.241 52.037 0.584 0.000 0.631 223 A CB -1.151 18.188 19.000 0.564 0.000 0.814 223 A HN 0.351 nan 8.150 nan 0.000 0.446 224 L N 0.115 121.638 121.223 0.500 0.000 2.046 224 L HA -0.031 4.301 4.340 -0.013 0.000 0.208 224 L C 2.362 179.403 176.870 0.284 0.000 1.077 224 L CA 2.310 57.412 54.840 0.436 0.000 0.747 224 L CB -1.069 41.334 42.059 0.574 0.000 0.896 224 L HN 0.288 nan 8.230 nan 0.000 0.432 225 G N -1.274 107.632 108.800 0.177 0.000 2.422 225 G HA2 -0.172 3.780 3.960 -0.013 0.000 0.218 225 G HA3 -0.172 3.780 3.960 -0.013 0.000 0.218 225 G C 1.487 176.356 174.900 -0.051 0.000 1.146 225 G CA 1.017 46.114 45.100 -0.005 0.000 0.769 225 G HN 0.347 nan 8.290 nan 0.000 0.547 226 V N 0.583 120.434 119.914 -0.104 0.000 2.358 226 V HA -0.095 4.017 4.120 -0.013 0.000 0.246 226 V C 2.633 178.712 176.094 -0.025 0.000 1.047 226 V CA 1.503 63.663 62.300 -0.233 0.000 1.035 226 V CB -0.454 31.043 31.823 -0.544 0.000 0.658 226 V HN 0.347 nan 8.190 nan 0.000 0.452 227 L N 0.062 121.452 121.223 0.278 0.000 1.994 227 L HA -0.141 4.191 4.340 -0.013 0.000 0.208 227 L C 2.211 179.234 176.870 0.255 0.000 1.071 227 L CA 1.944 57.040 54.840 0.428 0.000 0.745 227 L CB -0.476 41.849 42.059 0.443 0.000 0.892 227 L HN 0.204 nan 8.230 nan 0.000 0.431 228 I N -1.709 118.970 120.570 0.182 0.000 2.163 228 I HA -0.355 3.808 4.170 -0.013 0.000 0.243 228 I C 2.389 178.514 176.117 0.014 0.000 1.085 228 I CA 1.679 63.021 61.300 0.069 0.000 1.347 228 I CB -0.532 37.419 38.000 -0.082 0.000 1.044 228 I HN 0.357 nan 8.210 nan 0.000 0.408 229 Y N 1.661 121.924 120.300 -0.061 0.000 2.097 229 Y HA -0.332 4.212 4.550 -0.011 0.000 0.282 229 Y C 2.607 178.516 175.900 0.015 0.000 1.152 229 Y CA 2.171 60.282 58.100 0.019 0.000 1.136 229 Y CB -0.435 38.016 38.460 -0.015 0.000 0.975 229 Y HN 0.167 nan 8.280 nan 0.000 0.498 230 E N -0.510 119.884 120.200 0.323 0.000 2.110 230 E HA -0.235 4.107 4.350 -0.013 0.000 0.193 230 E C 2.218 178.829 176.600 0.019 0.000 0.988 230 E CA 1.512 58.024 56.400 0.187 0.000 0.804 230 E CB -0.188 29.637 29.700 0.208 0.000 0.745 230 E HN 0.549 nan 8.360 nan 0.000 0.458 231 M N -0.094 119.528 119.600 0.036 0.000 2.086 231 M HA -0.150 4.322 4.480 -0.013 0.000 0.261 231 M C 2.418 178.655 176.300 -0.106 0.000 1.067 231 M CA 1.601 56.864 55.300 -0.060 0.000 1.116 231 M CB -0.157 32.575 32.600 0.220 0.000 1.348 231 M HN 0.170 nan 8.290 nan 0.000 0.407 232 A N -0.458 122.319 122.820 -0.072 0.000 2.067 232 A HA 0.188 4.500 4.320 -0.013 0.000 0.217 232 A C 2.111 179.739 177.584 0.072 0.000 1.156 232 A CA 1.561 53.534 52.037 -0.108 0.000 0.683 232 A CB -0.452 18.258 19.000 -0.484 0.000 0.808 232 A HN 0.506 nan 8.150 nan 0.000 0.455 233 A N -2.708 120.110 122.820 -0.004 0.000 2.167 233 A HA 0.460 4.773 4.320 -0.013 0.000 0.208 233 A C 1.794 179.197 177.584 -0.301 0.000 1.198 233 A CA 1.130 53.081 52.037 -0.144 0.000 0.863 233 A CB -0.217 18.385 19.000 -0.664 0.000 0.904 233 A HN 1.725 nan 8.150 nan 0.000 0.484 234 G N -1.860 106.805 108.800 -0.225 0.000 2.195 234 G HA2 -0.251 3.701 3.960 -0.013 0.000 0.246 234 G HA3 -0.251 3.701 3.960 -0.013 0.000 0.246 234 G C 0.066 174.967 174.900 0.002 0.000 0.984 234 G CA 0.711 45.730 45.100 -0.135 0.000 0.633 234 G HN 1.627 nan 8.290 nan 0.000 0.525 235 Y N -2.349 118.001 120.300 0.083 0.000 2.581 235 Y HA 0.749 5.292 4.550 -0.012 0.000 0.337 235 Y C -2.992 173.049 175.900 0.235 0.000 1.108 235 Y CA -2.923 55.225 58.100 0.080 0.000 1.033 235 Y CB 0.388 38.844 38.460 -0.006 0.000 1.318 235 Y HN 0.065 nan 8.280 nan 0.000 0.459 236 P HA 0.151 nan 4.420 nan 0.000 0.272 236 P C -2.073 175.158 177.300 -0.115 0.000 1.240 236 P CA -1.422 61.750 63.100 0.120 0.000 0.791 236 P CB 0.681 32.469 31.700 0.148 0.000 0.978 237 P HA -0.011 nan 4.420 nan 0.000 0.225 237 P C -0.452 176.153 177.300 -1.158 0.000 1.156 237 P CA 1.348 63.468 63.100 -1.633 0.000 0.787 237 P CB 0.168 30.649 31.700 -2.032 0.000 0.802 238 F N 1.303 121.122 119.950 -0.218 0.000 2.553 238 F HA 0.429 4.948 4.527 -0.012 0.000 0.335 238 F C -0.117 175.693 175.800 0.015 0.000 1.148 238 F CA -1.278 56.636 58.000 -0.143 0.000 0.963 238 F CB 1.045 40.005 39.000 -0.067 0.000 1.217 238 F HN -0.208 nan 8.300 nan 0.000 0.441 239 F N 0.943 120.948 119.950 0.092 0.000 2.613 239 F HA 1.016 5.535 4.527 -0.014 0.000 0.310 239 F C -0.975 174.839 175.800 0.023 0.000 1.085 239 F CA -1.728 56.308 58.000 0.059 0.000 0.945 239 F CB 1.498 40.527 39.000 0.049 0.000 1.298 239 F HN 0.660 nan 8.300 nan 0.000 0.455 240 A N 1.436 124.446 122.820 0.317 0.000 2.544 240 A HA 0.411 4.723 4.320 -0.013 0.000 0.291 240 A C -0.236 177.425 177.584 0.130 0.000 1.055 240 A CA -0.502 51.640 52.037 0.174 0.000 0.651 240 A CB 0.423 19.440 19.000 0.028 0.000 1.296 240 A HN 0.757 nan 8.150 nan 0.000 0.431 241 D N 0.361 120.807 120.400 0.078 0.000 2.149 241 D HA -0.113 4.519 4.640 -0.013 0.000 0.198 241 D C 0.670 176.976 176.300 0.011 0.000 0.990 241 D CA 2.154 56.180 54.000 0.043 0.000 0.839 241 D CB 0.174 40.990 40.800 0.026 0.000 0.948 241 D HN 0.678 nan 8.370 nan 0.000 0.460 242 Q N -0.947 118.841 119.800 -0.021 0.000 2.423 242 Q HA 0.340 4.672 4.340 -0.013 0.000 0.278 242 Q C -2.639 173.271 176.000 -0.151 0.000 1.097 242 Q CA -1.818 53.947 55.803 -0.064 0.000 0.809 242 Q CB 2.425 31.129 28.738 -0.057 0.000 1.391 242 Q HN -0.308 nan 8.270 nan 0.000 0.428 243 P HA -0.270 nan 4.420 nan 0.000 0.217 243 P C 1.475 178.259 177.300 -0.861 0.000 1.162 243 P CA 2.207 64.981 63.100 -0.543 0.000 0.901 243 P CB -0.180 31.266 31.700 -0.424 0.000 0.793 244 I N -2.298 117.980 120.570 -0.486 0.000 2.248 244 I HA -0.314 3.848 4.170 -0.013 0.000 0.248 244 I C 2.099 178.102 176.117 -0.190 0.000 1.107 244 I CA 1.798 62.932 61.300 -0.277 0.000 1.373 244 I CB -1.345 36.604 38.000 -0.084 0.000 1.055 244 I HN 0.017 nan 8.210 nan 0.000 0.418 245 Q N 1.373 121.074 119.800 -0.166 0.000 2.079 245 Q HA -0.086 4.246 4.340 -0.013 0.000 0.200 245 Q C 2.461 178.403 176.000 -0.096 0.000 0.974 245 Q CA 1.702 57.448 55.803 -0.096 0.000 0.840 245 Q CB -0.167 28.532 28.738 -0.066 0.000 0.898 245 Q HN 0.618 nan 8.270 nan 0.000 0.430 246 I N -0.205 120.272 120.570 -0.156 0.000 2.179 246 I HA -0.279 3.883 4.170 -0.013 0.000 0.242 246 I C 1.856 177.959 176.117 -0.023 0.000 1.088 246 I CA 1.089 62.339 61.300 -0.083 0.000 1.357 246 I CB -0.448 37.496 38.000 -0.093 0.000 1.051 246 I HN 0.185 nan 8.210 nan 0.000 0.409 247 Y N 1.087 121.346 120.300 -0.069 0.000 2.207 247 Y HA -0.275 4.266 4.550 -0.013 0.000 0.287 247 Y C 2.590 178.402 175.900 -0.146 0.000 1.156 247 Y CA 1.312 59.340 58.100 -0.120 0.000 1.182 247 Y CB -1.119 37.284 38.460 -0.094 0.000 0.979 247 Y HN 0.327 nan 8.280 nan 0.000 0.521 248 E N 0.569 120.794 120.200 0.041 0.000 2.072 248 E HA -0.192 4.150 4.350 -0.013 0.000 0.191 248 E C 1.970 178.532 176.600 -0.064 0.000 0.985 248 E CA 1.316 57.706 56.400 -0.017 0.000 0.801 248 E CB 0.000 29.691 29.700 -0.016 0.000 0.750 248 E HN 0.410 nan 8.360 nan 0.000 0.452 249 K N 0.225 120.583 120.400 -0.070 0.000 2.057 249 K HA -0.116 4.196 4.320 -0.013 0.000 0.207 249 K C 2.178 178.591 176.600 -0.311 0.000 1.049 249 K CA 1.427 57.676 56.287 -0.063 0.000 0.931 249 K CB -0.152 32.390 32.500 0.070 0.000 0.714 249 K HN 0.237 nan 8.250 nan 0.000 0.440 250 I N 1.098 121.327 120.570 -0.568 0.000 2.335 250 I HA -0.242 3.920 4.170 -0.013 0.000 0.251 250 I C 2.217 178.071 176.117 -0.438 0.000 1.129 250 I CA 1.082 61.844 61.300 -0.897 0.000 1.402 250 I CB -0.286 37.373 38.000 -0.567 0.000 1.069 250 I HN 0.057 nan 8.210 nan 0.000 0.424 251 V N -2.252 117.509 119.914 -0.255 0.000 3.052 251 V HA -0.031 4.081 4.120 -0.013 0.000 0.254 251 V C 2.293 178.338 176.094 -0.082 0.000 1.100 251 V CA 1.182 63.386 62.300 -0.159 0.000 1.112 251 V CB -0.512 31.236 31.823 -0.124 0.000 0.738 251 V HN 0.466 nan 8.190 nan 0.000 0.469 252 S N 0.963 116.624 115.700 -0.065 0.000 2.547 252 S HA 0.137 4.600 4.470 -0.013 0.000 0.235 252 S C 1.826 176.445 174.600 0.032 0.000 0.980 252 S CA 0.703 58.897 58.200 -0.011 0.000 0.941 252 S CB -0.960 62.240 63.200 0.001 0.000 0.763 252 S HN 1.873 nan 8.310 nan 0.000 0.532 253 G N 1.289 110.122 108.800 0.055 0.000 2.361 253 G HA2 -0.290 3.663 3.960 -0.013 0.000 0.294 253 G HA3 -0.290 3.663 3.960 -0.013 0.000 0.294 253 G C -0.196 174.794 174.900 0.149 0.000 1.004 253 G CA 0.606 45.792 45.100 0.143 0.000 0.870 253 G HN 0.624 nan 8.290 nan 0.000 0.510 254 K N -0.524 119.978 120.400 0.170 0.000 2.376 254 K HA 0.604 4.917 4.320 -0.013 0.000 0.257 254 K C -0.580 176.030 176.600 0.018 0.000 0.939 254 K CA -0.823 55.506 56.287 0.069 0.000 0.809 254 K CB 2.895 35.406 32.500 0.019 0.000 1.121 254 K HN 0.031 nan 8.250 nan 0.000 0.425 255 V N 3.533 123.325 119.914 -0.204 0.000 2.656 255 V HA 0.438 4.550 4.120 -0.013 0.000 0.307 255 V C -0.423 175.267 176.094 -0.673 0.000 1.051 255 V CA -1.063 60.918 62.300 -0.531 0.000 0.893 255 V CB 1.837 33.236 31.823 -0.708 0.000 0.999 255 V HN 0.638 nan 8.190 nan 0.000 0.426 256 R N 3.115 123.269 120.500 -0.576 0.000 2.346 256 R HA 0.595 4.928 4.340 -0.013 0.000 0.311 256 R C -1.349 174.656 176.300 -0.492 0.000 0.983 256 R CA -0.352 55.480 56.100 -0.447 0.000 0.880 256 R CB 1.389 31.548 30.300 -0.234 0.000 1.100 256 R HN 0.488 nan 8.270 nan 0.000 0.453 257 F N 2.544 122.359 119.950 -0.225 0.000 2.443 257 F HA 0.437 4.958 4.527 -0.009 0.000 0.335 257 F C -1.531 173.873 175.800 -0.660 0.000 1.104 257 F CA -2.693 54.964 58.000 -0.572 0.000 1.013 257 F CB 0.780 39.504 39.000 -0.459 0.000 1.136 257 F HN 0.258 nan 8.300 nan 0.000 0.470 258 P HA 0.072 nan 4.420 nan 0.000 0.269 258 P C 0.601 177.608 177.300 -0.488 0.000 1.215 258 P CA -0.021 62.682 63.100 -0.663 0.000 0.780 258 P CB 0.733 31.813 31.700 -1.033 0.000 0.898 259 S N 0.892 116.453 115.700 -0.230 0.000 2.474 259 S HA -0.193 4.269 4.470 -0.013 0.000 0.235 259 S C 1.421 176.008 174.600 -0.022 0.000 0.997 259 S CA 1.154 59.301 58.200 -0.088 0.000 0.949 259 S CB -1.224 61.968 63.200 -0.014 0.000 0.766 259 S HN 0.675 nan 8.310 nan 0.000 0.517 260 H N -1.115 117.996 119.070 0.069 0.000 2.547 260 H HA 0.380 4.927 4.556 -0.015 0.000 0.266 260 H C -0.126 175.314 175.328 0.186 0.000 0.988 260 H CA -0.544 55.567 56.048 0.105 0.000 1.147 260 H CB -0.692 29.124 29.762 0.090 0.000 1.365 260 H HN 0.298 nan 8.280 nan 0.000 0.589 261 F N 2.909 122.684 119.950 -0.292 0.000 2.495 261 F HA 0.160 4.680 4.527 -0.012 0.000 0.365 261 F C 0.984 176.688 175.800 -0.160 0.000 1.090 261 F CA -0.851 56.998 58.000 -0.251 0.000 1.235 261 F CB 0.500 39.257 39.000 -0.405 0.000 1.119 261 F HN 0.295 nan 8.300 nan 0.000 0.562 262 S N 1.262 116.952 115.700 -0.017 0.000 2.600 262 S HA 0.139 4.601 4.470 -0.013 0.000 0.265 262 S C 1.280 175.844 174.600 -0.061 0.000 1.325 262 S CA -0.177 58.020 58.200 -0.004 0.000 1.002 262 S CB 0.977 64.207 63.200 0.051 0.000 0.921 262 S HN 0.682 nan 8.310 nan 0.000 0.554 263 S N 0.701 116.384 115.700 -0.028 0.000 2.356 263 S HA -0.187 4.275 4.470 -0.013 0.000 0.223 263 S C 1.143 175.710 174.600 -0.055 0.000 1.032 263 S CA 1.338 59.508 58.200 -0.049 0.000 1.005 263 S CB -0.943 62.248 63.200 -0.015 0.000 0.867 263 S HN 0.780 nan 8.310 nan 0.000 0.449 264 D N 1.434 121.850 120.400 0.027 0.000 2.144 264 D HA -0.030 4.602 4.640 -0.013 0.000 0.199 264 D C 1.904 178.178 176.300 -0.043 0.000 0.984 264 D CA 0.885 54.970 54.000 0.141 0.000 0.834 264 D CB -0.413 40.561 40.800 0.291 0.000 0.955 264 D HN 0.372 nan 8.370 nan 0.000 0.465 265 L N 1.377 122.409 121.223 -0.319 0.000 2.056 265 L HA -0.095 4.237 4.340 -0.013 0.000 0.207 265 L C 1.925 178.355 176.870 -0.733 0.000 1.078 265 L CA 1.688 55.982 54.840 -0.910 0.000 0.749 265 L CB -0.305 41.153 42.059 -1.001 0.000 0.901 265 L HN -0.194 nan 8.230 nan 0.000 0.433 266 K N -0.556 119.491 120.400 -0.588 0.000 2.097 266 K HA -0.211 4.101 4.320 -0.013 0.000 0.206 266 K C 1.815 178.082 176.600 -0.555 0.000 1.049 266 K CA 1.612 57.382 56.287 -0.861 0.000 0.933 266 K CB -0.244 31.800 32.500 -0.761 0.000 0.717 266 K HN 0.436 nan 8.250 nan 0.000 0.442 267 D N 1.213 121.433 120.400 -0.300 0.000 2.097 267 D HA -0.149 4.484 4.640 -0.013 0.000 0.195 267 D C 1.884 178.048 176.300 -0.225 0.000 0.989 267 D CA 0.741 54.660 54.000 -0.135 0.000 0.827 267 D CB 0.014 40.850 40.800 0.061 0.000 0.966 267 D HN 0.021 nan 8.370 nan 0.000 0.456 268 L N -0.198 120.770 121.223 -0.424 0.000 2.012 268 L HA -0.188 4.144 4.340 -0.013 0.000 0.210 268 L C 2.098 178.690 176.870 -0.464 0.000 1.073 268 L CA 0.987 55.395 54.840 -0.719 0.000 0.748 268 L CB -0.249 41.252 42.059 -0.930 0.000 0.891 268 L HN 0.204 nan 8.230 nan 0.000 0.431 269 L N -0.142 120.839 121.223 -0.404 0.000 2.083 269 L HA -0.201 4.131 4.340 -0.013 0.000 0.209 269 L C 2.715 179.548 176.870 -0.062 0.000 1.083 269 L CA 1.658 56.383 54.840 -0.193 0.000 0.752 269 L CB -0.889 41.125 42.059 -0.074 0.000 0.899 269 L HN 0.215 nan 8.230 nan 0.000 0.433 270 R N -0.792 119.676 120.500 -0.053 0.000 2.115 270 R HA -0.105 4.227 4.340 -0.013 0.000 0.230 270 R C 1.850 178.106 176.300 -0.072 0.000 1.111 270 R CA 1.459 57.573 56.100 0.024 0.000 0.976 270 R CB -0.431 29.889 30.300 0.034 0.000 0.870 270 R HN 0.541 nan 8.270 nan 0.000 0.445 271 N N -0.169 118.389 118.700 -0.236 0.000 2.409 271 N HA -0.069 4.663 4.740 -0.013 0.000 0.179 271 N C 1.111 176.512 175.510 -0.181 0.000 1.032 271 N CA 0.161 52.983 53.050 -0.381 0.000 0.898 271 N CB 0.208 37.994 38.487 -1.167 0.000 0.971 271 N HN 0.009 nan 8.380 nan 0.000 0.441 272 L N 0.327 121.470 121.223 -0.132 0.000 2.200 272 L HA 0.181 4.513 4.340 -0.013 0.000 0.200 272 L C 0.706 177.556 176.870 -0.034 0.000 1.072 272 L CA 1.053 55.895 54.840 0.003 0.000 0.787 272 L CB -0.111 41.940 42.059 -0.013 0.000 0.957 272 L HN 0.112 nan 8.230 nan 0.000 0.459 273 L N 0.656 121.752 121.223 -0.211 0.000 2.873 273 L HA 0.180 4.512 4.340 -0.013 0.000 0.236 273 L C -0.110 176.748 176.870 -0.020 0.000 1.375 273 L CA -0.225 54.277 54.840 -0.563 0.000 1.239 273 L CB -0.412 41.296 42.059 -0.586 0.000 1.603 273 L HN 0.182 nan 8.230 nan 0.000 0.430 274 Q N -0.051 119.892 119.800 0.238 0.000 2.331 274 Q HA 0.184 4.516 4.340 -0.013 0.000 0.257 274 Q C 0.575 176.832 176.000 0.428 0.000 0.957 274 Q CA -0.123 55.855 55.803 0.292 0.000 0.923 274 Q CB 1.803 30.661 28.738 0.200 0.000 1.212 274 Q HN 0.195 nan 8.270 nan 0.000 0.443 275 V N 2.634 122.764 119.914 0.361 0.000 2.427 275 V HA -0.123 3.989 4.120 -0.013 0.000 0.248 275 V C 0.818 176.982 176.094 0.117 0.000 1.051 275 V CA 1.648 64.071 62.300 0.204 0.000 1.048 275 V CB -0.399 31.492 31.823 0.113 0.000 0.666 275 V HN 0.813 nan 8.190 nan 0.000 0.456 276 D N 2.164 122.638 120.400 0.124 0.000 2.348 276 D HA 0.019 4.651 4.640 -0.013 0.000 0.259 276 D C 1.346 177.711 176.300 0.108 0.000 1.296 276 D CA -0.232 53.822 54.000 0.091 0.000 0.931 276 D CB 1.104 41.956 40.800 0.085 0.000 1.067 276 D HN 0.199 nan 8.370 nan 0.000 0.503 277 L N 3.123 124.396 121.223 0.083 0.000 2.349 277 L HA -0.114 4.218 4.340 -0.013 0.000 0.220 277 L C 1.705 178.627 176.870 0.087 0.000 1.130 277 L CA 1.361 56.256 54.840 0.091 0.000 0.791 277 L CB -2.637 39.454 42.059 0.053 0.000 0.918 277 L HN 0.394 nan 8.230 nan 0.000 0.444 278 T N -3.191 111.407 114.554 0.073 0.000 3.100 278 T HA 0.067 4.409 4.350 -0.013 0.000 0.253 278 T C 1.355 176.105 174.700 0.084 0.000 1.118 278 T CA 0.302 62.440 62.100 0.064 0.000 1.058 278 T CB -0.042 68.854 68.868 0.047 0.000 0.953 278 T HN 0.506 nan 8.240 nan 0.000 0.515 279 K N 0.002 120.471 120.400 0.115 0.000 2.438 279 K HA 0.291 4.603 4.320 -0.013 0.000 0.206 279 K C 0.597 177.331 176.600 0.223 0.000 1.081 279 K CA -0.455 55.923 56.287 0.151 0.000 1.053 279 K CB 0.932 33.511 32.500 0.130 0.000 0.908 279 K HN 0.158 nan 8.250 nan 0.000 0.556 280 R N 1.285 121.916 120.500 0.218 0.000 2.340 280 R HA 0.163 4.495 4.340 -0.013 0.000 0.300 280 R C -0.758 175.736 176.300 0.323 0.000 1.069 280 R CA -0.477 55.789 56.100 0.277 0.000 0.984 280 R CB 0.357 30.824 30.300 0.278 0.000 1.003 280 R HN -0.204 nan 8.270 nan 0.000 0.459 281 F N 2.503 122.467 119.950 0.024 0.000 2.563 281 F HA 0.184 4.702 4.527 -0.015 0.000 0.363 281 F C 1.718 177.355 175.800 -0.272 0.000 1.123 281 F CA 1.379 59.329 58.000 -0.084 0.000 1.307 281 F CB 1.123 40.087 39.000 -0.059 0.000 1.115 281 F HN 0.894 nan 8.300 nan 0.000 0.592 282 G N 2.637 111.187 108.800 -0.417 0.000 2.268 282 G HA2 -0.365 3.587 3.960 -0.013 0.000 0.240 282 G HA3 -0.365 3.587 3.960 -0.013 0.000 0.240 282 G C 0.848 175.530 174.900 -0.362 0.000 1.010 282 G CA 0.417 44.942 45.100 -0.958 0.000 0.618 282 G HN 0.683 nan 8.290 nan 0.000 0.516 283 N N 0.081 118.721 118.700 -0.099 0.000 2.235 283 N HA 0.435 5.167 4.740 -0.013 0.000 0.231 283 N C 0.839 176.347 175.510 -0.004 0.000 1.177 283 N CA -0.119 52.956 53.050 0.042 0.000 0.874 283 N CB 0.053 38.623 38.487 0.138 0.000 1.097 283 N HN 0.514 nan 8.380 nan 0.000 0.518 284 L N 0.177 121.354 121.223 -0.077 0.000 2.635 284 L HA 0.348 4.680 4.340 -0.013 0.000 0.250 284 L C 1.825 178.645 176.870 -0.084 0.000 1.117 284 L CA -0.942 53.851 54.840 -0.079 0.000 0.834 284 L CB 0.315 42.295 42.059 -0.133 0.000 1.544 284 L HN 0.017 nan 8.230 nan 0.000 0.511 285 K N -0.181 120.173 120.400 -0.077 0.000 2.032 285 K HA -0.180 4.132 4.320 -0.013 0.000 0.209 285 K C 0.853 177.402 176.600 -0.085 0.000 1.048 285 K CA 1.849 58.096 56.287 -0.066 0.000 0.927 285 K CB -0.640 31.829 32.500 -0.053 0.000 0.712 285 K HN 0.510 nan 8.250 nan 0.000 0.441 286 D N 1.203 121.527 120.400 -0.127 0.000 2.349 286 D HA 0.087 4.719 4.640 -0.013 0.000 0.224 286 D C 1.130 177.330 176.300 -0.166 0.000 1.029 286 D CA 0.914 54.830 54.000 -0.141 0.000 0.879 286 D CB 0.178 40.879 40.800 -0.166 0.000 0.906 286 D HN 0.480 nan 8.370 nan 0.000 0.528 287 G N 1.313 110.009 108.800 -0.174 0.000 2.594 287 G HA2 -0.404 3.548 3.960 -0.013 0.000 0.297 287 G HA3 -0.404 3.548 3.960 -0.013 0.000 0.297 287 G C 1.157 175.886 174.900 -0.286 0.000 1.273 287 G CA 0.305 45.298 45.100 -0.179 0.000 0.974 287 G HN 0.266 nan 8.290 nan 0.000 0.552 288 V N 1.422 121.192 119.914 -0.241 0.000 2.527 288 V HA -0.225 3.887 4.120 -0.013 0.000 0.255 288 V C 2.581 178.469 176.094 -0.344 0.000 1.081 288 V CA 3.119 65.216 62.300 -0.339 0.000 1.092 288 V CB -0.653 31.092 31.823 -0.131 0.000 0.673 288 V HN 0.659 nan 8.190 nan 0.000 0.470 289 N N 0.206 118.739 118.700 -0.278 0.000 2.289 289 N HA -0.137 4.595 4.740 -0.013 0.000 0.184 289 N C 1.430 176.797 175.510 -0.238 0.000 1.016 289 N CA 1.554 54.447 53.050 -0.262 0.000 0.872 289 N CB -0.391 37.981 38.487 -0.192 0.000 0.973 289 N HN 0.572 nan 8.380 nan 0.000 0.433 290 D N 0.646 120.846 120.400 -0.333 0.000 2.263 290 D HA -0.028 4.604 4.640 -0.013 0.000 0.208 290 D C 1.919 178.149 176.300 -0.117 0.000 0.971 290 D CA 0.449 54.173 54.000 -0.461 0.000 0.867 290 D CB 0.207 40.332 40.800 -1.124 0.000 0.929 290 D HN 0.378 nan 8.370 nan 0.000 0.492 291 I N 0.337 120.870 120.570 -0.062 0.000 2.512 291 I HA -0.111 4.052 4.170 -0.013 0.000 0.247 291 I C 2.190 178.431 176.117 0.207 0.000 1.094 291 I CA 0.406 61.825 61.300 0.200 0.000 1.427 291 I CB 0.037 38.036 38.000 -0.003 0.000 1.149 291 I HN -0.209 nan 8.210 nan 0.000 0.438 292 K N 0.958 121.229 120.400 -0.215 0.000 2.152 292 K HA -0.130 4.182 4.320 -0.013 0.000 0.206 292 K C 1.184 177.878 176.600 0.156 0.000 1.048 292 K CA 1.223 57.254 56.287 -0.427 0.000 0.933 292 K CB -0.181 31.656 32.500 -1.106 0.000 0.721 292 K HN 0.289 nan 8.250 nan 0.000 0.447 293 N N 0.031 118.812 118.700 0.136 0.000 2.280 293 N HA -0.066 4.667 4.740 -0.013 0.000 0.192 293 N C 0.103 175.793 175.510 0.300 0.000 1.109 293 N CA 0.167 53.336 53.050 0.199 0.000 0.855 293 N CB 0.027 38.557 38.487 0.072 0.000 0.974 293 N HN 0.246 nan 8.380 nan 0.000 0.482 294 H N 1.719 121.000 119.070 0.353 0.000 2.771 294 H HA 0.049 4.597 4.556 -0.013 0.000 0.364 294 H C 0.696 176.222 175.328 0.330 0.000 1.133 294 H CA 0.431 56.700 56.048 0.368 0.000 1.423 294 H CB 1.250 31.290 29.762 0.463 0.000 1.425 294 H HN -0.250 nan 8.280 nan 0.000 0.606 295 K N 3.209 123.577 120.400 -0.052 0.000 2.089 295 K HA -0.212 4.100 4.320 -0.013 0.000 0.210 295 K C 1.885 178.670 176.600 0.309 0.000 1.048 295 K CA 1.599 57.940 56.287 0.090 0.000 0.926 295 K CB -0.679 31.776 32.500 -0.075 0.000 0.714 295 K HN 0.645 nan 8.250 nan 0.000 0.448 296 W N -0.280 121.246 121.300 0.376 0.000 2.387 296 W HA -0.110 4.545 4.660 -0.010 0.000 0.272 296 W C 0.527 176.968 176.519 -0.130 0.000 1.224 296 W CA 1.072 58.422 57.345 0.008 0.000 1.210 296 W CB -0.041 29.281 29.460 -0.230 0.000 1.125 296 W HN -0.021 nan 8.180 nan 0.000 0.572 297 F N -0.310 119.795 119.950 0.259 0.000 2.647 297 F HA 0.325 4.844 4.527 -0.014 0.000 0.300 297 F C 1.928 177.767 175.800 0.065 0.000 1.106 297 F CA 0.247 58.306 58.000 0.099 0.000 1.313 297 F CB -0.872 38.386 39.000 0.431 0.000 1.007 297 F HN -0.083 nan 8.300 nan 0.000 0.536 298 A N -0.156 122.769 122.820 0.175 0.000 1.972 298 A HA -0.192 4.120 4.320 -0.013 0.000 0.219 298 A C 2.260 179.865 177.584 0.034 0.000 1.169 298 A CA 2.273 54.379 52.037 0.115 0.000 0.635 298 A CB -1.046 17.992 19.000 0.064 0.000 0.810 298 A HN 0.360 nan 8.150 nan 0.000 0.446 299 T N -3.636 110.887 114.554 -0.051 0.000 3.129 299 T HA 0.129 4.471 4.350 -0.013 0.000 0.251 299 T C 0.526 175.146 174.700 -0.133 0.000 1.117 299 T CA 0.658 62.700 62.100 -0.096 0.000 1.034 299 T CB -0.450 68.330 68.868 -0.147 0.000 0.968 299 T HN 0.169 nan 8.240 nan 0.000 0.526 300 T N 3.511 117.971 114.554 -0.156 0.000 2.749 300 T HA 0.211 4.553 4.350 -0.013 0.000 0.295 300 T C -0.451 173.999 174.700 -0.417 0.000 0.936 300 T CA -0.439 61.445 62.100 -0.360 0.000 1.060 300 T CB 0.944 69.455 68.868 -0.594 0.000 0.904 300 T HN 0.210 nan 8.240 nan 0.000 0.500 301 D N 2.786 123.007 120.400 -0.299 0.000 2.494 301 D HA 0.095 4.727 4.640 -0.013 0.000 0.217 301 D C 0.436 176.657 176.300 -0.132 0.000 1.153 301 D CA -0.698 53.221 54.000 -0.135 0.000 0.954 301 D CB 0.215 40.987 40.800 -0.046 0.000 1.034 301 D HN 0.595 nan 8.370 nan 0.000 0.518 302 W N 2.616 123.936 121.300 0.034 0.000 2.305 302 W HA -0.219 4.434 4.660 -0.013 0.000 0.308 302 W C 1.985 178.551 176.519 0.078 0.000 1.226 302 W CA 0.099 57.467 57.345 0.039 0.000 1.253 302 W CB -0.346 29.114 29.460 0.000 0.000 1.146 302 W HN 0.407 nan 8.180 nan 0.000 0.507 303 I N 0.525 121.244 120.570 0.248 0.000 2.179 303 I HA -0.256 3.906 4.170 -0.013 0.000 0.242 303 I C 2.600 178.824 176.117 0.177 0.000 1.088 303 I CA 1.852 63.259 61.300 0.178 0.000 1.357 303 I CB -1.468 36.597 38.000 0.108 0.000 1.051 303 I HN -0.013 nan 8.210 nan 0.000 0.409 304 A N 0.347 123.240 122.820 0.121 0.000 1.940 304 A HA -0.184 4.128 4.320 -0.013 0.000 0.219 304 A C 2.387 180.063 177.584 0.153 0.000 1.176 304 A CA 1.695 53.793 52.037 0.102 0.000 0.631 304 A CB -0.945 18.092 19.000 0.063 0.000 0.814 304 A HN 0.415 nan 8.150 nan 0.000 0.446 305 I N -2.124 118.552 120.570 0.176 0.000 2.202 305 I HA -0.255 3.907 4.170 -0.013 0.000 0.242 305 I C 2.465 178.822 176.117 0.399 0.000 1.091 305 I CA 1.799 63.257 61.300 0.263 0.000 1.368 305 I CB -0.485 37.579 38.000 0.107 0.000 1.058 305 I HN 0.549 nan 8.210 nan 0.000 0.410 306 Y N 2.037 122.471 120.300 0.224 0.000 2.151 306 Y HA -0.305 4.237 4.550 -0.014 0.000 0.284 306 Y C 2.370 178.199 175.900 -0.118 0.000 1.166 306 Y CA 1.725 59.859 58.100 0.057 0.000 1.163 306 Y CB -0.383 38.043 38.460 -0.058 0.000 0.974 306 Y HN 0.223 nan 8.280 nan 0.000 0.511 307 Q N 0.443 120.186 119.800 -0.095 0.000 2.482 307 Q HA 0.007 4.339 4.340 -0.013 0.000 0.209 307 Q C 0.126 175.998 176.000 -0.213 0.000 0.961 307 Q CA 0.438 56.115 55.803 -0.210 0.000 0.945 307 Q CB -0.007 28.713 28.738 -0.029 0.000 1.012 307 Q HN 0.443 nan 8.270 nan 0.000 0.515 308 R N 0.454 120.863 120.500 -0.151 0.000 3.641 308 R HA -0.213 4.120 4.340 -0.013 0.000 0.286 308 R C 0.535 176.774 176.300 -0.102 0.000 1.153 308 R CA 1.334 57.245 56.100 -0.314 0.000 0.775 308 R CB -1.569 28.346 30.300 -0.643 0.000 1.215 308 R HN 0.423 nan 8.270 nan 0.000 0.474 309 K N -1.138 119.297 120.400 0.059 0.000 2.358 309 K HA 0.200 4.512 4.320 -0.013 0.000 0.197 309 K C 0.435 177.111 176.600 0.126 0.000 1.025 309 K CA -0.206 56.119 56.287 0.063 0.000 1.104 309 K CB 0.812 33.323 32.500 0.019 0.000 0.855 309 K HN -0.053 nan 8.250 nan 0.000 0.531 310 V N 3.370 123.435 119.914 0.252 0.000 2.649 310 V HA 0.037 4.149 4.120 -0.013 0.000 0.292 310 V C -0.187 175.976 176.094 0.115 0.000 1.055 310 V CA -0.614 61.788 62.300 0.170 0.000 1.023 310 V CB 1.103 33.056 31.823 0.216 0.000 0.992 310 V HN 0.316 nan 8.190 nan 0.000 0.480 311 E N 3.225 123.381 120.200 -0.073 0.000 2.265 311 E HA 0.448 4.791 4.350 -0.013 0.000 0.272 311 E C 0.183 176.489 176.600 -0.490 0.000 1.067 311 E CA -0.058 56.231 56.400 -0.185 0.000 0.900 311 E CB 0.189 29.779 29.700 -0.183 0.000 1.017 311 E HN 0.776 nan 8.360 nan 0.000 0.431 312 A N 5.731 128.236 122.820 -0.524 0.000 2.477 312 A HA 0.216 4.529 4.320 -0.013 0.000 0.246 312 A C -1.041 176.065 177.584 -0.797 0.000 1.078 312 A CA -1.073 50.358 52.037 -1.010 0.000 0.770 312 A CB 0.114 18.798 19.000 -0.526 0.000 1.011 312 A HN 0.618 nan 8.150 nan 0.000 0.494 313 P HA -0.020 nan 4.420 nan 0.000 0.223 313 P C -0.170 176.824 177.300 -0.512 0.000 1.151 313 P CA 1.005 63.661 63.100 -0.740 0.000 0.787 313 P CB 0.106 31.226 31.700 -0.966 0.000 0.788 314 F N 1.297 120.864 119.950 -0.639 0.000 2.562 314 F HA 0.468 4.986 4.527 -0.014 0.000 0.319 314 F C -1.360 174.287 175.800 -0.254 0.000 1.154 314 F CA -2.156 55.598 58.000 -0.409 0.000 0.931 314 F CB 1.215 39.977 39.000 -0.396 0.000 1.198 314 F HN -0.345 nan 8.300 nan 0.000 0.444 315 I N 8.518 128.667 120.570 -0.701 0.000 2.405 315 I HA 0.280 4.442 4.170 -0.013 0.000 0.280 315 I C -2.269 173.359 176.117 -0.815 0.000 1.027 315 I CA -2.048 58.844 61.300 -0.680 0.000 1.161 315 I CB 1.431 39.251 38.000 -0.300 0.000 1.300 315 I HN 0.387 nan 8.210 nan 0.000 0.463 316 P HA 0.131 nan 4.420 nan 0.000 0.220 316 P C 0.165 177.348 177.300 -0.196 0.000 1.806 316 P CA -0.537 62.225 63.100 -0.563 0.000 0.976 316 P CB 0.382 31.763 31.700 -0.531 0.000 1.952 317 K N 2.450 122.797 120.400 -0.088 0.000 2.457 317 K HA 0.143 4.456 4.320 -0.013 0.000 0.269 317 K C 0.119 176.880 176.600 0.268 0.000 0.969 317 K CA 0.735 57.077 56.287 0.092 0.000 0.921 317 K CB -0.117 32.427 32.500 0.074 0.000 0.940 317 K HN 0.302 nan 8.250 nan 0.000 0.517 318 F N -1.623 118.326 119.950 -0.002 0.000 2.711 318 F HA 0.496 5.016 4.527 -0.013 0.000 0.313 318 F C -1.357 174.462 175.800 0.031 0.000 1.141 318 F CA -1.778 56.240 58.000 0.029 0.000 0.941 318 F CB 0.558 39.587 39.000 0.049 0.000 1.349 318 F HN 0.244 nan 8.300 nan 0.000 0.464 319 K N 2.472 122.782 120.400 -0.150 0.000 2.228 319 K HA 0.545 4.857 4.320 -0.013 0.000 0.284 319 K C 0.572 176.853 176.600 -0.531 0.000 1.088 319 K CA 0.607 56.736 56.287 -0.263 0.000 0.941 319 K CB -0.130 32.316 32.500 -0.089 0.000 1.158 319 K HN 1.192 nan 8.250 nan 0.000 0.438 320 G N 4.158 112.566 108.800 -0.653 0.000 2.846 320 G HA2 -0.234 3.718 3.960 -0.013 0.000 0.283 320 G HA3 -0.234 3.718 3.960 -0.013 0.000 0.283 320 G C -2.248 172.211 174.900 -0.736 0.000 1.405 320 G CA -0.921 43.833 45.100 -0.576 0.000 0.920 320 G HN 0.461 nan 8.290 nan 0.000 0.559 321 P HA 0.359 nan 4.420 nan 0.000 0.272 321 P C 1.010 178.178 177.300 -0.219 0.000 1.223 321 P CA 1.482 64.549 63.100 -0.056 0.000 0.784 321 P CB 0.813 32.570 31.700 0.095 0.000 0.923 322 G N 1.275 109.870 108.800 -0.342 0.000 2.179 322 G HA2 -0.242 3.710 3.960 -0.013 0.000 0.260 322 G HA3 -0.242 3.710 3.960 -0.013 0.000 0.260 322 G C 0.089 174.959 174.900 -0.050 0.000 0.977 322 G CA 0.397 45.123 45.100 -0.622 0.000 0.641 322 G HN 0.738 nan 8.290 nan 0.000 0.533 323 D N 0.628 121.145 120.400 0.195 0.000 2.424 323 D HA 0.491 5.123 4.640 -0.013 0.000 0.244 323 D C 1.549 178.134 176.300 0.475 0.000 1.134 323 D CA 1.028 55.211 54.000 0.305 0.000 0.881 323 D CB 0.734 41.743 40.800 0.348 0.000 1.191 323 D HN 0.364 nan 8.370 nan 0.000 0.445 324 T N -0.849 113.929 114.554 0.373 0.000 3.200 324 T HA 0.081 4.423 4.350 -0.013 0.000 0.284 324 T C 1.498 176.458 174.700 0.433 0.000 1.009 324 T CA 0.165 62.552 62.100 0.479 0.000 0.907 324 T CB -0.386 68.669 68.868 0.312 0.000 1.120 324 T HN 0.294 nan 8.240 nan 0.000 0.534 325 S N 2.315 118.210 115.700 0.324 0.000 2.440 325 S HA -0.132 4.330 4.470 -0.013 0.000 0.238 325 S C 1.540 176.249 174.600 0.182 0.000 1.010 325 S CA 0.685 59.023 58.200 0.229 0.000 0.972 325 S CB -0.627 62.690 63.200 0.195 0.000 0.774 325 S HN 0.505 nan 8.310 nan 0.000 0.501 326 N N 0.527 119.320 118.700 0.154 0.000 2.383 326 N HA 0.304 5.036 4.740 -0.013 0.000 0.192 326 N C -0.785 174.535 175.510 -0.317 0.000 1.141 326 N CA 0.247 53.257 53.050 -0.066 0.000 0.851 326 N CB -0.034 38.378 38.487 -0.126 0.000 0.976 326 N HN 0.418 nan 8.380 nan 0.000 0.465 327 F N 0.210 120.261 119.950 0.167 0.000 2.575 327 F HA 0.352 4.872 4.527 -0.012 0.000 0.330 327 F C 0.998 176.888 175.800 0.150 0.000 1.056 327 F CA -1.024 57.089 58.000 0.188 0.000 0.964 327 F CB 1.198 40.349 39.000 0.252 0.000 1.258 327 F HN -0.248 nan 8.300 nan 0.000 0.484 328 D N -0.064 120.549 120.400 0.354 0.000 2.478 328 D HA 0.185 4.817 4.640 -0.013 0.000 0.269 328 D C -1.124 175.166 176.300 -0.017 0.000 1.232 328 D CA -0.007 54.036 54.000 0.072 0.000 1.059 328 D CB 0.721 41.454 40.800 -0.112 0.000 1.104 328 D HN 0.364 nan 8.370 nan 0.000 0.566 329 D N -0.167 120.083 120.400 -0.250 0.000 2.217 329 D HA 0.340 4.973 4.640 -0.013 0.000 0.243 329 D C -0.718 175.325 176.300 -0.429 0.000 1.054 329 D CA -0.120 53.779 54.000 -0.168 0.000 0.838 329 D CB 1.044 41.812 40.800 -0.054 0.000 1.162 329 D HN 0.228 nan 8.370 nan 0.000 0.472 330 Y N -0.155 120.184 120.300 0.065 0.000 2.536 330 Y HA 0.181 4.723 4.550 -0.013 0.000 0.347 330 Y C 0.602 176.528 175.900 0.043 0.000 1.000 330 Y CA -1.257 56.873 58.100 0.051 0.000 1.051 330 Y CB 1.337 39.825 38.460 0.047 0.000 1.259 330 Y HN 0.225 nan 8.280 nan 0.000 0.468 331 E N 1.334 121.645 120.200 0.185 0.000 2.324 331 E HA 0.115 4.458 4.350 -0.013 0.000 0.271 331 E C -0.843 175.826 176.600 0.115 0.000 1.028 331 E CA -0.581 55.889 56.400 0.117 0.000 0.890 331 E CB 0.704 30.456 29.700 0.087 0.000 1.004 331 E HN 0.356 nan 8.360 nan 0.000 0.431 332 E N 2.652 122.907 120.200 0.092 0.000 2.390 332 E HA 0.141 4.483 4.350 -0.013 0.000 0.261 332 E C -0.529 176.107 176.600 0.060 0.000 1.076 332 E CA 0.012 56.458 56.400 0.076 0.000 0.905 332 E CB 1.118 30.859 29.700 0.068 0.000 0.984 332 E HN 0.652 nan 8.360 nan 0.000 0.427 333 E N 0.744 120.975 120.200 0.052 0.000 2.331 333 E HA 0.180 4.522 4.350 -0.013 0.000 0.275 333 E C -1.042 175.583 176.600 0.042 0.000 0.895 333 E CA -0.467 55.959 56.400 0.043 0.000 0.753 333 E CB 1.461 31.184 29.700 0.038 0.000 1.216 333 E HN 0.297 nan 8.360 nan 0.000 0.434 334 E N 2.444 122.668 120.200 0.039 0.000 2.390 334 E HA 0.142 4.484 4.350 -0.013 0.000 0.261 334 E C -0.117 176.510 176.600 0.044 0.000 1.076 334 E CA -0.368 56.058 56.400 0.042 0.000 0.905 334 E CB 0.813 30.536 29.700 0.038 0.000 0.984 334 E HN 0.312 nan 8.360 nan 0.000 0.427 335 I N 3.275 123.880 120.570 0.058 0.000 2.291 335 I HA 0.130 4.293 4.170 -0.013 0.000 0.292 335 I C 0.499 176.656 176.117 0.065 0.000 1.064 335 I CA -0.033 61.310 61.300 0.071 0.000 1.269 335 I CB 0.080 38.153 38.000 0.122 0.000 1.418 335 I HN 0.292 nan 8.210 nan 0.000 0.485 336 R N 4.914 125.440 120.500 0.043 0.000 2.357 336 R HA 0.655 4.988 4.340 -0.013 0.000 0.296 336 R C -0.844 175.479 176.300 0.038 0.000 1.052 336 R CA -0.665 55.456 56.100 0.035 0.000 0.988 336 R CB 1.696 32.007 30.300 0.018 0.000 1.025 336 R HN 0.306 nan 8.270 nan 0.000 0.469 337 V N 1.876 121.816 119.914 0.043 0.000 2.462 337 V HA 0.108 4.220 4.120 -0.013 0.000 0.288 337 V C 0.171 176.284 176.094 0.032 0.000 1.020 337 V CA -0.641 61.687 62.300 0.047 0.000 0.857 337 V CB 1.549 33.419 31.823 0.078 0.000 1.013 337 V HN 0.817 nan 8.190 nan 0.000 0.431 338 S N 3.600 119.311 115.700 0.019 0.000 2.589 338 S HA 0.300 4.762 4.470 -0.013 0.000 0.265 338 S C 1.305 175.916 174.600 0.019 0.000 1.342 338 S CA -0.459 57.750 58.200 0.015 0.000 1.005 338 S CB 0.478 63.682 63.200 0.007 0.000 0.909 338 S HN 0.544 nan 8.310 nan 0.000 0.555 339 I N 1.928 122.508 120.570 0.016 0.000 2.928 339 I HA 0.051 4.213 4.170 -0.013 0.000 0.266 339 I C 0.445 176.572 176.117 0.016 0.000 1.234 339 I CA 0.665 61.975 61.300 0.017 0.000 1.483 339 I CB -1.242 36.766 38.000 0.014 0.000 1.097 339 I HN 0.438 nan 8.210 nan 0.000 0.455 340 N N 2.207 120.915 118.700 0.014 0.000 2.408 340 N HA 0.104 4.836 4.740 -0.013 0.000 0.280 340 N C 0.062 175.580 175.510 0.013 0.000 1.002 340 N CA -0.243 52.815 53.050 0.013 0.000 0.907 340 N CB 1.794 40.286 38.487 0.010 0.000 1.161 340 N HN 0.204 nan 8.380 nan 0.000 0.488 341 E N 2.304 122.514 120.200 0.017 0.000 2.415 341 E HA -0.034 4.308 4.350 -0.013 0.000 0.263 341 E C 0.079 176.689 176.600 0.016 0.000 0.995 341 E CA -0.014 56.397 56.400 0.019 0.000 0.915 341 E CB 0.608 30.323 29.700 0.025 0.000 0.951 341 E HN 0.266 nan 8.360 nan 0.000 0.449 342 K N 2.741 123.148 120.400 0.012 0.000 3.736 342 K HA 0.128 4.441 4.320 -0.013 0.000 0.223 342 K C 0.784 177.409 176.600 0.042 0.000 1.121 342 K CA -0.060 56.236 56.287 0.017 0.000 1.731 342 K CB -0.611 31.888 32.500 -0.001 0.000 2.462 342 K HN 0.604 nan 8.250 nan 0.000 0.657 343 C N 3.026 122.373 119.300 0.078 0.000 4.060 343 C HA 0.050 4.502 4.460 -0.013 0.000 0.570 343 C C 1.971 177.047 174.990 0.144 0.000 1.106 343 C CA -0.370 58.719 59.018 0.118 0.000 1.105 343 C CB -2.310 25.575 27.740 0.241 0.000 1.358 343 C HN 0.711 nan 8.230 nan 0.000 0.644 344 G N 1.797 110.644 108.800 0.078 0.000 2.459 344 G HA2 -0.196 3.757 3.960 -0.013 0.000 0.217 344 G HA3 -0.196 3.757 3.960 -0.013 0.000 0.217 344 G C 1.822 176.755 174.900 0.055 0.000 1.183 344 G CA 0.538 45.682 45.100 0.073 0.000 0.776 344 G HN 0.568 nan 8.290 nan 0.000 0.552 345 K N 0.607 121.012 120.400 0.008 0.000 2.026 345 K HA -0.090 4.222 4.320 -0.013 0.000 0.208 345 K C 2.468 179.020 176.600 -0.080 0.000 1.048 345 K CA 1.513 57.785 56.287 -0.025 0.000 0.929 345 K CB -0.382 32.096 32.500 -0.037 0.000 0.713 345 K HN 0.330 nan 8.250 nan 0.000 0.439 346 E N -0.097 120.002 120.200 -0.169 0.000 2.130 346 E HA -0.148 4.194 4.350 -0.013 0.000 0.196 346 E C 1.038 177.304 176.600 -0.556 0.000 0.998 346 E CA 1.255 57.405 56.400 -0.417 0.000 0.806 346 E CB -0.141 29.178 29.700 -0.634 0.000 0.738 346 E HN 0.252 nan 8.360 nan 0.000 0.459 347 F N -0.257 119.682 119.950 -0.018 0.000 2.708 347 F HA 0.207 4.726 4.527 -0.013 0.000 0.300 347 F C 1.638 177.471 175.800 0.054 0.000 1.118 347 F CA -0.130 57.876 58.000 0.010 0.000 1.307 347 F CB 0.063 39.014 39.000 -0.082 0.000 0.986 347 F HN -0.068 nan 8.300 nan 0.000 0.522 348 S N 0.305 116.083 115.700 0.129 0.000 2.387 348 S HA -0.300 4.163 4.470 -0.013 0.000 0.230 348 S C 1.746 176.416 174.600 0.116 0.000 1.035 348 S CA 1.782 60.045 58.200 0.105 0.000 1.014 348 S CB -0.622 62.604 63.200 0.044 0.000 0.836 348 S HN 0.705 nan 8.310 nan 0.000 0.466 349 E N -0.152 120.112 120.200 0.107 0.000 2.481 349 E HA 0.131 4.473 4.350 -0.013 0.000 0.195 349 E C 0.668 177.336 176.600 0.114 0.000 1.047 349 E CA -0.442 56.000 56.400 0.071 0.000 0.867 349 E CB -0.291 29.414 29.700 0.007 0.000 0.858 349 E HN 0.547 nan 8.360 nan 0.000 0.513 350 F N 0.000 119.990 119.950 0.067 0.000 2.286 350 F HA 0.000 4.519 4.527 -0.013 0.000 0.279 350 F CA 0.000 58.038 58.000 0.063 0.000 1.383 350 F CB 0.000 39.060 39.000 0.100 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574