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 2ehz_1_A DATA FIRST_RESID 4 DATA SEQUENCE QAAVIELGYM GISVKDPDAW KSFATDMLGL QVLDEGEKDR FYLRMDYWHH DATA SEQUENCE RIVVHHNGQD DLEYLGWRVA GKPEFEALGQ KLIDAGYKIR ICDKVEAQER DATA SEQUENCE MVLGLMKTED PGGNPTEIFW GPRIDMSNPF HPGRPLHGKF VTGDQGLGHC DATA SEQUENCE IVRQTDVAEA HKFYSLLGFR GDVEYRIPLP NGMTAELSFM HCNARDHSIA DATA SEQUENCE FGAMPAAKRL NHLMLEYTHM EDLGYTHQQF VKNEIDIALQ LGIHANDKAL DATA SEQUENCE TFYGATPSGW LIEPGWRGAT AIDEAEYYVG DIFGHGVEAT GYGLDVKLS 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.971 176.000 -0.049 0.000 1.003 4 Q CA 0.000 55.779 55.803 -0.039 0.000 1.022 4 Q CB 0.000 28.714 28.738 -0.039 0.000 1.108 5 A N 1.370 124.158 122.820 -0.053 0.000 2.488 5 A HA 0.721 5.047 4.320 0.009 0.000 0.249 5 A C -0.306 177.233 177.584 -0.075 0.000 1.083 5 A CA 0.827 52.829 52.037 -0.058 0.000 0.768 5 A CB 0.195 19.161 19.000 -0.057 0.000 1.017 5 A HN 0.720 nan 8.150 nan 0.000 0.496 6 A N 2.231 125.003 122.820 -0.080 0.000 2.604 6 A HA 0.597 4.922 4.320 0.009 0.000 0.295 6 A C -0.533 176.979 177.584 -0.119 0.000 1.067 6 A CA -0.532 51.435 52.037 -0.116 0.000 0.683 6 A CB 0.655 19.574 19.000 -0.134 0.000 1.281 6 A HN 1.213 nan 8.150 nan 0.000 0.407 7 V N 2.071 121.885 119.914 -0.167 0.000 2.673 7 V HA 0.079 4.204 4.120 0.009 0.000 0.303 7 V C 1.371 177.338 176.094 -0.211 0.000 1.046 7 V CA 1.337 63.543 62.300 -0.158 0.000 1.126 7 V CB 0.582 32.283 31.823 -0.203 0.000 0.934 7 V HN 0.845 nan 8.190 nan 0.000 0.487 8 I N 1.148 121.668 120.570 -0.083 0.000 4.187 8 I HA 0.478 4.653 4.170 0.009 0.000 0.326 8 I C 0.507 176.632 176.117 0.013 0.000 1.302 8 I CA 0.063 61.329 61.300 -0.055 0.000 1.196 8 I CB 0.405 38.399 38.000 -0.010 0.000 1.095 8 I HN 0.775 nan 8.210 nan 0.000 0.411 9 E N 1.110 121.378 120.200 0.112 0.000 2.396 9 E HA 0.322 4.677 4.350 0.009 0.000 0.280 9 E C -1.491 175.319 176.600 0.350 0.000 1.065 9 E CA -0.996 55.518 56.400 0.190 0.000 0.831 9 E CB 1.486 31.258 29.700 0.120 0.000 1.272 9 E HN 0.042 nan 8.360 nan 0.000 0.443 10 L N 2.734 124.115 121.223 0.263 0.000 2.433 10 L HA 0.403 4.749 4.340 0.009 0.000 0.284 10 L C 0.825 177.625 176.870 -0.116 0.000 1.120 10 L CA 0.914 55.670 54.840 -0.140 0.000 0.879 10 L CB 0.474 42.356 42.059 -0.295 0.000 1.232 10 L HN 0.846 nan 8.230 nan 0.000 0.454 11 G N 4.899 113.708 108.800 0.016 0.000 2.417 11 G HA2 -0.006 3.959 3.960 0.009 0.000 0.212 11 G HA3 -0.006 3.959 3.960 0.009 0.000 0.212 11 G C -0.131 174.838 174.900 0.115 0.000 1.187 11 G CA 0.947 46.185 45.100 0.229 0.000 0.804 11 G HN 0.653 nan 8.290 nan 0.000 0.534 12 Y N -1.354 119.011 120.300 0.109 0.000 2.655 12 Y HA 0.762 5.317 4.550 0.009 0.000 0.336 12 Y C -0.629 175.270 175.900 -0.001 0.000 1.154 12 Y CA -2.217 55.914 58.100 0.052 0.000 1.055 12 Y CB 1.118 39.660 38.460 0.135 0.000 1.295 12 Y HN 0.255 nan 8.280 nan 0.000 0.465 13 M N 0.826 120.582 119.600 0.260 0.000 2.569 13 M HA 0.921 5.407 4.480 0.009 0.000 0.279 13 M C -1.369 174.907 176.300 -0.039 0.000 1.253 13 M CA -0.812 54.520 55.300 0.054 0.000 0.867 13 M CB 2.562 35.068 32.600 -0.157 0.000 1.727 13 M HN 1.105 nan 8.290 nan 0.000 0.467 14 G N 2.242 110.685 108.800 -0.595 0.000 2.513 14 G HA2 0.760 4.725 3.960 0.009 0.000 0.317 14 G HA3 0.760 4.725 3.960 0.009 0.000 0.317 14 G C -1.105 173.438 174.900 -0.595 0.000 1.277 14 G CA -1.001 43.567 45.100 -0.887 0.000 0.955 14 G HN 1.048 nan 8.290 nan 0.000 0.484 15 I N -1.246 119.120 120.570 -0.340 0.000 2.892 15 I HA 0.846 5.022 4.170 0.009 0.000 0.306 15 I C -0.478 175.548 176.117 -0.152 0.000 1.078 15 I CA -0.932 60.219 61.300 -0.248 0.000 1.032 15 I CB 2.580 40.455 38.000 -0.208 0.000 1.229 15 I HN 0.288 nan 8.210 nan 0.000 0.435 16 S N 2.716 118.357 115.700 -0.097 0.000 2.503 16 S HA 0.786 5.261 4.470 0.009 0.000 0.301 16 S C -0.521 174.052 174.600 -0.045 0.000 1.087 16 S CA -0.622 57.551 58.200 -0.045 0.000 1.042 16 S CB 2.068 65.260 63.200 -0.013 0.000 1.043 16 S HN 0.728 nan 8.310 nan 0.000 0.489 17 V N 1.183 121.063 119.914 -0.057 0.000 2.962 17 V HA 0.619 4.745 4.120 0.009 0.000 0.313 17 V C 0.092 176.215 176.094 0.047 0.000 1.099 17 V CA -0.878 61.406 62.300 -0.026 0.000 0.971 17 V CB 1.895 33.594 31.823 -0.206 0.000 1.028 17 V HN 0.824 nan 8.190 nan 0.000 0.430 18 K N 0.266 120.721 120.400 0.091 0.000 2.314 18 K HA 0.190 4.515 4.320 0.009 0.000 0.198 18 K C -0.041 176.598 176.600 0.065 0.000 1.045 18 K CA 0.745 57.074 56.287 0.070 0.000 0.988 18 K CB 0.276 32.815 32.500 0.066 0.000 0.783 18 K HN 0.806 nan 8.250 nan 0.000 0.484 19 D N 0.530 121.003 120.400 0.121 0.000 2.412 19 D HA 0.133 4.778 4.640 0.009 0.000 0.276 19 D C -2.111 174.295 176.300 0.176 0.000 1.196 19 D CA -2.285 51.778 54.000 0.105 0.000 0.905 19 D CB 1.334 42.182 40.800 0.080 0.000 1.081 19 D HN -0.166 nan 8.370 nan 0.000 0.502 20 P HA -0.092 nan 4.420 nan 0.000 0.216 20 P C 0.899 178.276 177.300 0.128 0.000 1.150 20 P CA 0.817 63.997 63.100 0.134 0.000 0.837 20 P CB 0.677 32.229 31.700 -0.248 0.000 0.786 21 D N -0.206 120.206 120.400 0.020 0.000 2.117 21 D HA -0.094 4.551 4.640 0.009 0.000 0.197 21 D C 2.086 178.408 176.300 0.037 0.000 0.987 21 D CA 1.560 55.555 54.000 -0.007 0.000 0.829 21 D CB -0.701 40.085 40.800 -0.024 0.000 0.961 21 D HN 0.081 nan 8.370 nan 0.000 0.460 22 A N -0.011 122.840 122.820 0.052 0.000 1.933 22 A HA -0.161 4.164 4.320 0.009 0.000 0.218 22 A C 2.144 179.747 177.584 0.032 0.000 1.175 22 A CA 1.029 53.068 52.037 0.004 0.000 0.628 22 A CB -1.128 17.837 19.000 -0.060 0.000 0.814 22 A HN 0.279 nan 8.150 nan 0.000 0.444 23 W N 0.313 121.659 121.300 0.077 0.000 2.388 23 W HA -0.080 4.585 4.660 0.008 0.000 0.294 23 W C 2.346 179.016 176.519 0.252 0.000 1.212 23 W CA 1.700 59.160 57.345 0.193 0.000 1.271 23 W CB 0.057 29.666 29.460 0.248 0.000 1.126 23 W HN 0.253 nan 8.180 nan 0.000 0.535 24 K N -0.028 120.568 120.400 0.326 0.000 2.026 24 K HA -0.183 4.143 4.320 0.009 0.000 0.208 24 K C 2.229 178.901 176.600 0.120 0.000 1.048 24 K CA 2.010 58.374 56.287 0.128 0.000 0.929 24 K CB -0.676 31.733 32.500 -0.152 0.000 0.713 24 K HN 0.137 nan 8.250 nan 0.000 0.439 25 S N 0.925 116.673 115.700 0.080 0.000 2.368 25 S HA -0.175 4.300 4.470 0.009 0.000 0.224 25 S C 1.955 176.589 174.600 0.057 0.000 1.029 25 S CA 0.824 59.050 58.200 0.045 0.000 0.988 25 S CB -0.659 62.549 63.200 0.013 0.000 0.838 25 S HN 0.313 nan 8.310 nan 0.000 0.462 26 F N 3.207 123.097 119.950 -0.101 0.000 2.075 26 F HA 0.033 4.565 4.527 0.009 0.000 0.297 26 F C 2.600 178.378 175.800 -0.036 0.000 1.113 26 F CA 1.174 59.067 58.000 -0.179 0.000 1.218 26 F CB -0.991 37.752 39.000 -0.429 0.000 0.984 26 F HN 0.281 nan 8.300 nan 0.000 0.472 27 A N -0.244 122.667 122.820 0.151 0.000 1.902 27 A HA -0.194 4.132 4.320 0.009 0.000 0.217 27 A C 2.235 179.879 177.584 0.100 0.000 1.181 27 A CA 2.650 54.791 52.037 0.173 0.000 0.623 27 A CB -1.577 17.685 19.000 0.437 0.000 0.818 27 A HN 0.569 nan 8.150 nan 0.000 0.443 28 T N -2.425 112.186 114.554 0.094 0.000 2.770 28 T HA -0.084 4.271 4.350 0.009 0.000 0.258 28 T C 1.408 176.129 174.700 0.035 0.000 1.039 28 T CA 1.364 63.510 62.100 0.076 0.000 1.143 28 T CB -0.441 68.458 68.868 0.052 0.000 0.866 28 T HN 0.323 nan 8.240 nan 0.000 0.428 29 D N 1.057 121.451 120.400 -0.010 0.000 2.120 29 D HA 0.066 4.711 4.640 0.009 0.000 0.202 29 D C 2.171 178.454 176.300 -0.028 0.000 0.972 29 D CA 0.936 54.927 54.000 -0.014 0.000 0.837 29 D CB -0.191 40.589 40.800 -0.034 0.000 0.989 29 D HN 0.282 nan 8.370 nan 0.000 0.469 30 M N -0.279 119.217 119.600 -0.174 0.000 2.334 30 M HA 0.102 4.588 4.480 0.009 0.000 0.266 30 M C 1.995 178.289 176.300 -0.009 0.000 1.082 30 M CA 0.823 55.980 55.300 -0.240 0.000 1.141 30 M CB -0.228 31.924 32.600 -0.747 0.000 1.380 30 M HN 0.017 nan 8.290 nan 0.000 0.440 31 L N -1.810 119.410 121.223 -0.004 0.000 2.717 31 L HA 0.338 4.683 4.340 0.009 0.000 0.239 31 L C 1.360 178.495 176.870 0.442 0.000 1.086 31 L CA 0.478 55.471 54.840 0.255 0.000 0.897 31 L CB 0.095 42.248 42.059 0.157 0.000 1.214 31 L HN 0.463 nan 8.230 nan 0.000 0.508 32 G N 1.237 110.220 108.800 0.304 0.000 2.141 32 G HA2 -0.251 3.715 3.960 0.009 0.000 0.242 32 G HA3 -0.251 3.715 3.960 0.009 0.000 0.242 32 G C 0.240 175.448 174.900 0.513 0.000 0.982 32 G CA -0.105 45.200 45.100 0.341 0.000 0.662 32 G HN 0.155 nan 8.290 nan 0.000 0.527 33 L N 0.105 121.596 121.223 0.447 0.000 2.473 33 L HA 0.377 4.722 4.340 0.009 0.000 0.268 33 L C 1.046 178.127 176.870 0.352 0.000 1.215 33 L CA -0.067 55.024 54.840 0.418 0.000 0.823 33 L CB 0.693 42.896 42.059 0.241 0.000 1.099 33 L HN 0.365 nan 8.230 nan 0.000 0.483 34 Q N 1.117 121.162 119.800 0.408 0.000 2.290 34 Q HA 0.363 4.708 4.340 0.009 0.000 0.259 34 Q C -1.297 174.850 176.000 0.245 0.000 0.941 34 Q CA -0.662 55.290 55.803 0.247 0.000 0.912 34 Q CB 1.761 30.640 28.738 0.235 0.000 1.244 34 Q HN 0.420 nan 8.270 nan 0.000 0.441 35 V N 5.477 125.506 119.914 0.191 0.000 2.461 35 V HA 0.220 4.345 4.120 0.009 0.000 0.275 35 V C -0.389 175.817 176.094 0.186 0.000 1.047 35 V CA -0.485 61.944 62.300 0.215 0.000 0.955 35 V CB 1.089 32.972 31.823 0.100 0.000 0.988 35 V HN 0.660 nan 8.190 nan 0.000 0.471 36 L N 5.362 126.741 121.223 0.261 0.000 2.343 36 L HA 0.625 4.970 4.340 0.009 0.000 0.278 36 L C -0.694 176.361 176.870 0.308 0.000 0.996 36 L CA 0.080 55.051 54.840 0.219 0.000 0.831 36 L CB 1.602 43.749 42.059 0.146 0.000 1.232 36 L HN 0.600 nan 8.230 nan 0.000 0.413 37 D N 3.580 124.104 120.400 0.206 0.000 2.381 37 D HA 0.227 4.872 4.640 0.009 0.000 0.235 37 D C -0.018 176.394 176.300 0.187 0.000 1.068 37 D CA -0.098 54.025 54.000 0.205 0.000 0.832 37 D CB 1.430 42.288 40.800 0.096 0.000 1.101 37 D HN 0.599 nan 8.370 nan 0.000 0.515 38 E N 1.906 122.254 120.200 0.247 0.000 2.437 38 E HA 0.162 4.518 4.350 0.009 0.000 0.189 38 E C 1.106 177.782 176.600 0.125 0.000 1.054 38 E CA 0.042 56.559 56.400 0.196 0.000 0.874 38 E CB 0.572 30.432 29.700 0.268 0.000 1.011 38 E HN 0.843 nan 8.360 nan 0.000 0.474 39 G N 2.043 110.904 108.800 0.102 0.000 2.157 39 G HA2 -0.292 3.673 3.960 0.009 0.000 0.248 39 G HA3 -0.292 3.673 3.960 0.009 0.000 0.248 39 G C 0.039 174.964 174.900 0.042 0.000 0.979 39 G CA 0.110 45.248 45.100 0.063 0.000 0.650 39 G HN 0.321 nan 8.290 nan 0.000 0.529 40 E N 0.154 120.378 120.200 0.039 0.000 2.373 40 E HA 0.370 4.725 4.350 0.009 0.000 0.267 40 E C 1.450 178.012 176.600 -0.063 0.000 1.032 40 E CA 0.218 56.611 56.400 -0.012 0.000 0.889 40 E CB 0.479 30.162 29.700 -0.029 0.000 0.984 40 E HN 0.551 nan 8.360 nan 0.000 0.425 41 K N 1.387 121.747 120.400 -0.066 0.000 2.288 41 K HA -0.128 4.197 4.320 0.009 0.000 0.201 41 K C 0.693 177.173 176.600 -0.200 0.000 1.048 41 K CA 1.365 57.611 56.287 -0.067 0.000 0.956 41 K CB 0.136 32.623 32.500 -0.021 0.000 0.746 41 K HN 0.398 nan 8.250 nan 0.000 0.461 42 D N 0.433 120.648 120.400 -0.308 0.000 2.500 42 D HA 0.026 4.671 4.640 0.009 0.000 0.217 42 D C -0.003 175.896 176.300 -0.668 0.000 1.159 42 D CA -0.425 53.326 54.000 -0.415 0.000 0.828 42 D CB 0.219 40.947 40.800 -0.119 0.000 1.039 42 D HN 0.369 nan 8.370 nan 0.000 0.512 43 R N -0.616 119.456 120.500 -0.712 0.000 2.690 43 R HA 0.560 4.905 4.340 0.009 0.000 0.269 43 R C -1.594 174.480 176.300 -0.377 0.000 1.037 43 R CA -0.957 54.782 56.100 -0.602 0.000 0.877 43 R CB 0.674 30.549 30.300 -0.709 0.000 1.255 43 R HN -0.032 nan 8.270 nan 0.000 0.467 44 F N -0.966 118.693 119.950 -0.485 0.000 2.706 44 F HA 0.749 5.281 4.527 0.009 0.000 0.328 44 F C -1.653 173.718 175.800 -0.715 0.000 1.123 44 F CA -1.431 56.297 58.000 -0.453 0.000 0.978 44 F CB 1.113 40.069 39.000 -0.073 0.000 1.404 44 F HN 0.400 nan 8.300 nan 0.000 0.497 45 Y N 0.735 121.110 120.300 0.124 0.000 2.524 45 Y HA 0.727 5.282 4.550 0.009 0.000 0.344 45 Y C -0.825 175.173 175.900 0.164 0.000 1.012 45 Y CA -1.143 56.944 58.100 -0.022 0.000 1.068 45 Y CB 2.108 40.542 38.460 -0.044 0.000 1.249 45 Y HN 0.459 nan 8.280 nan 0.000 0.468 46 L N 3.485 124.862 121.223 0.257 0.000 2.341 46 L HA 0.648 4.994 4.340 0.009 0.000 0.278 46 L C -0.446 176.560 176.870 0.227 0.000 1.005 46 L CA -0.767 54.228 54.840 0.257 0.000 0.818 46 L CB 1.674 43.856 42.059 0.205 0.000 1.259 46 L HN 0.593 nan 8.230 nan 0.000 0.418 47 R N 3.054 123.694 120.500 0.233 0.000 2.720 47 R HA 0.620 4.966 4.340 0.009 0.000 0.272 47 R C -0.030 176.328 176.300 0.097 0.000 0.991 47 R CA -0.580 55.641 56.100 0.200 0.000 1.010 47 R CB 2.175 32.647 30.300 0.285 0.000 1.141 47 R HN 0.672 nan 8.270 nan 0.000 0.494 48 M N -0.031 119.454 119.600 -0.191 0.000 2.211 48 M HA 0.115 4.600 4.480 0.009 0.000 0.338 48 M C -0.846 174.899 176.300 -0.925 0.000 0.893 48 M CA 0.081 54.935 55.300 -0.745 0.000 1.096 48 M CB 0.728 32.922 32.600 -0.677 0.000 1.923 48 M HN 0.697 nan 8.290 nan 0.000 0.656 49 D N -2.064 118.115 120.400 -0.368 0.000 3.485 49 D HA 0.048 4.693 4.640 0.009 0.000 0.358 49 D C -0.007 176.336 176.300 0.073 0.000 1.487 49 D CA -0.559 53.346 54.000 -0.158 0.000 0.922 49 D CB 0.004 40.743 40.800 -0.101 0.000 1.479 49 D HN -0.021 nan 8.370 nan 0.000 0.567 50 Y N -1.079 119.368 120.300 0.244 0.000 2.516 50 Y HA 0.176 4.731 4.550 0.007 0.000 0.291 50 Y C 0.466 176.550 175.900 0.307 0.000 1.131 50 Y CA -0.122 58.134 58.100 0.260 0.000 1.281 50 Y CB 0.068 38.662 38.460 0.222 0.000 1.013 50 Y HN 0.109 nan 8.280 nan 0.000 0.554 51 W N 0.791 122.191 121.300 0.167 0.000 2.274 51 W HA -0.089 4.576 4.660 0.008 0.000 0.345 51 W C 2.113 178.671 176.519 0.065 0.000 1.265 51 W CA -0.117 57.280 57.345 0.087 0.000 1.293 51 W CB 0.022 29.496 29.460 0.023 0.000 1.175 51 W HN 0.162 nan 8.180 nan 0.000 0.577 52 H N 1.599 120.727 119.070 0.096 0.000 2.321 52 H HA -0.188 4.374 4.556 0.009 0.000 0.295 52 H C 0.394 175.808 175.328 0.143 0.000 1.102 52 H CA 2.539 58.615 56.048 0.047 0.000 1.266 52 H CB 0.187 29.906 29.762 -0.072 0.000 1.363 52 H HN 0.551 nan 8.280 nan 0.000 0.492 53 H N -3.537 115.660 119.070 0.211 0.000 3.014 53 H HA 0.355 4.917 4.556 0.009 0.000 0.337 53 H C 0.043 175.532 175.328 0.268 0.000 1.320 53 H CA -0.947 55.209 56.048 0.179 0.000 1.128 53 H CB 1.116 30.993 29.762 0.191 0.000 1.862 53 H HN -0.034 nan 8.280 nan 0.000 0.536 54 R N 0.452 121.105 120.500 0.255 0.000 2.287 54 R HA 0.415 4.760 4.340 0.009 0.000 0.197 54 R C 0.193 176.638 176.300 0.242 0.000 0.900 54 R CA 0.205 56.388 56.100 0.138 0.000 1.052 54 R CB 0.740 30.982 30.300 -0.097 0.000 1.117 54 R HN 0.559 nan 8.270 nan 0.000 0.568 55 I N 1.308 122.028 120.570 0.251 0.000 2.466 55 I HA 0.265 4.440 4.170 0.009 0.000 0.289 55 I C -0.563 175.585 176.117 0.050 0.000 1.026 55 I CA -1.006 60.368 61.300 0.124 0.000 1.078 55 I CB 2.793 40.803 38.000 0.016 0.000 1.249 55 I HN -0.380 nan 8.210 nan 0.000 0.429 56 V N 6.737 126.611 119.914 -0.067 0.000 2.407 56 V HA 0.305 4.431 4.120 0.009 0.000 0.278 56 V C 0.043 175.803 176.094 -0.556 0.000 1.037 56 V CA -0.653 61.413 62.300 -0.388 0.000 0.900 56 V CB 1.596 33.242 31.823 -0.295 0.000 0.983 56 V HN 0.414 nan 8.190 nan 0.000 0.459 57 V N 5.393 124.793 119.914 -0.857 0.000 2.294 57 V HA 0.352 4.477 4.120 0.009 0.000 0.272 57 V C 0.046 175.699 176.094 -0.734 0.000 1.027 57 V CA -0.634 61.140 62.300 -0.876 0.000 0.823 57 V CB 0.321 31.323 31.823 -1.369 0.000 1.030 57 V HN 0.803 nan 8.190 nan 0.000 0.457 58 H N 3.732 122.598 119.070 -0.340 0.000 2.525 58 H HA 0.417 4.979 4.556 0.009 0.000 0.339 58 H C -0.166 175.182 175.328 0.033 0.000 1.109 58 H CA -0.349 55.606 56.048 -0.155 0.000 1.352 58 H CB 1.372 31.064 29.762 -0.116 0.000 1.461 58 H HN 0.607 nan 8.280 nan 0.000 0.533 59 H N 1.170 120.249 119.070 0.014 0.000 2.408 59 H HA 0.013 4.574 4.556 0.009 0.000 0.345 59 H C 0.733 176.087 175.328 0.043 0.000 1.547 59 H CA -0.698 55.373 56.048 0.040 0.000 1.447 59 H CB 0.304 30.100 29.762 0.057 0.000 1.686 59 H HN 0.612 nan 8.280 nan 0.000 0.625 60 N N -0.397 118.410 118.700 0.178 0.000 2.698 60 N HA -0.158 4.588 4.740 0.009 0.000 0.258 60 N C 0.311 175.865 175.510 0.073 0.000 0.978 60 N CA 1.080 54.192 53.050 0.103 0.000 0.777 60 N CB -1.115 37.431 38.487 0.098 0.000 0.907 60 N HN 0.767 nan 8.380 nan 0.000 0.543 61 G N -0.657 108.182 108.800 0.065 0.000 2.971 61 G HA2 0.476 4.442 3.960 0.009 0.000 0.235 61 G HA3 0.476 4.442 3.960 0.009 0.000 0.235 61 G C 0.399 175.326 174.900 0.046 0.000 1.351 61 G CA -0.304 44.824 45.100 0.047 0.000 1.039 61 G HN 0.196 nan 8.290 nan 0.000 0.563 62 Q N -0.445 119.382 119.800 0.045 0.000 2.171 62 Q HA 0.153 4.498 4.340 0.009 0.000 0.218 62 Q C -0.684 175.373 176.000 0.096 0.000 0.822 62 Q CA -0.228 55.608 55.803 0.056 0.000 0.987 62 Q CB 1.218 29.978 28.738 0.037 0.000 1.144 62 Q HN 0.539 nan 8.270 nan 0.000 0.494 63 D N 2.138 122.611 120.400 0.123 0.000 2.699 63 D HA -0.155 4.491 4.640 0.009 0.000 0.239 63 D C -0.681 175.825 176.300 0.343 0.000 1.136 63 D CA 1.379 55.511 54.000 0.220 0.000 0.668 63 D CB -0.510 40.401 40.800 0.186 0.000 1.060 63 D HN 0.327 nan 8.370 nan 0.000 0.429 64 D N -0.994 119.550 120.400 0.239 0.000 2.643 64 D HA 0.366 5.012 4.640 0.009 0.000 0.283 64 D C -0.821 175.440 176.300 -0.066 0.000 1.242 64 D CA -0.755 53.314 54.000 0.115 0.000 0.863 64 D CB 1.116 41.947 40.800 0.052 0.000 1.382 64 D HN -0.010 nan 8.370 nan 0.000 0.444 65 L N 1.739 122.817 121.223 -0.241 0.000 2.525 65 L HA 0.137 4.482 4.340 0.009 0.000 0.278 65 L C 1.148 177.907 176.870 -0.185 0.000 1.218 65 L CA 0.859 55.533 54.840 -0.277 0.000 0.878 65 L CB 0.387 42.273 42.059 -0.289 0.000 1.127 65 L HN 0.340 nan 8.230 nan 0.000 0.492 66 E N 3.972 124.019 120.200 -0.255 0.000 2.206 66 E HA 0.096 4.451 4.350 0.009 0.000 0.195 66 E C -0.979 175.601 176.600 -0.034 0.000 0.935 66 E CA 0.773 57.060 56.400 -0.189 0.000 0.875 66 E CB 0.327 29.846 29.700 -0.302 0.000 0.841 66 E HN 0.709 nan 8.360 nan 0.000 0.477 67 Y N -1.870 118.418 120.300 -0.020 0.000 2.565 67 Y HA 0.513 5.068 4.550 0.009 0.000 0.330 67 Y C -1.114 174.767 175.900 -0.032 0.000 1.150 67 Y CA -1.093 57.014 58.100 0.011 0.000 1.055 67 Y CB 0.556 39.062 38.460 0.076 0.000 1.337 67 Y HN -0.297 nan 8.280 nan 0.000 0.457 68 L N 2.720 124.002 121.223 0.098 0.000 2.307 68 L HA 0.811 5.157 4.340 0.009 0.000 0.284 68 L C 0.363 177.072 176.870 -0.269 0.000 1.023 68 L CA -0.966 53.770 54.840 -0.174 0.000 0.810 68 L CB 2.006 43.921 42.059 -0.240 0.000 1.231 68 L HN 1.045 nan 8.230 nan 0.000 0.423 69 G N 2.447 110.881 108.800 -0.611 0.000 2.468 69 G HA2 0.428 4.393 3.960 0.009 0.000 0.320 69 G HA3 0.428 4.393 3.960 0.009 0.000 0.320 69 G C -1.551 173.133 174.900 -0.360 0.000 1.137 69 G CA -0.290 44.339 45.100 -0.786 0.000 0.984 69 G HN 0.507 nan 8.290 nan 0.000 0.462 70 W N 2.163 123.587 121.300 0.207 0.000 2.391 70 W HA 0.503 5.168 4.660 0.008 0.000 0.311 70 W C 0.792 177.261 176.519 -0.083 0.000 1.087 70 W CA -1.027 56.414 57.345 0.160 0.000 1.209 70 W CB 1.431 31.016 29.460 0.208 0.000 1.273 70 W HN 0.307 nan 8.180 nan 0.000 0.482 71 R N 2.931 123.393 120.500 -0.063 0.000 2.410 71 R HA 0.536 4.881 4.340 0.009 0.000 0.288 71 R C -0.324 175.870 176.300 -0.176 0.000 1.051 71 R CA -0.453 55.277 56.100 -0.616 0.000 1.021 71 R CB 0.906 30.994 30.300 -0.355 0.000 1.032 71 R HN 0.500 nan 8.270 nan 0.000 0.481 72 V N 0.766 120.593 119.914 -0.145 0.000 3.096 72 V HA 0.616 4.742 4.120 0.009 0.000 0.319 72 V C 0.876 176.985 176.094 0.025 0.000 1.103 72 V CA -0.103 62.194 62.300 -0.004 0.000 1.016 72 V CB 1.415 33.282 31.823 0.074 0.000 1.090 72 V HN 0.935 nan 8.190 nan 0.000 0.449 73 A N 1.454 124.285 122.820 0.018 0.000 1.902 73 A HA 0.514 4.839 4.320 0.009 0.000 0.217 73 A C 1.337 178.938 177.584 0.029 0.000 1.181 73 A CA 1.715 53.766 52.037 0.023 0.000 0.623 73 A CB -0.848 18.150 19.000 -0.004 0.000 0.818 73 A HN 2.053 nan 8.150 nan 0.000 0.443 74 G N -2.590 106.179 108.800 -0.051 0.000 2.554 74 G HA2 0.382 4.348 3.960 0.009 0.000 0.306 74 G HA3 0.382 4.348 3.960 0.009 0.000 0.306 74 G C 0.280 174.801 174.900 -0.631 0.000 1.320 74 G CA 0.203 45.126 45.100 -0.295 0.000 0.800 74 G HN 0.041 nan 8.290 nan 0.000 0.481 75 K N -0.057 119.564 120.400 -1.299 0.000 2.063 75 K HA -0.049 4.276 4.320 0.009 0.000 0.208 75 K C -0.482 175.917 176.600 -0.335 0.000 1.048 75 K CA 2.075 57.715 56.287 -1.079 0.000 0.928 75 K CB -0.581 31.300 32.500 -1.033 0.000 0.713 75 K HN 0.195 nan 8.250 nan 0.000 0.442 76 P HA -0.121 nan 4.420 nan 0.000 0.217 76 P C 0.418 177.678 177.300 -0.066 0.000 1.150 76 P CA 1.359 64.385 63.100 -0.125 0.000 0.832 76 P CB 0.098 31.726 31.700 -0.120 0.000 0.787 77 E N -1.538 118.622 120.200 -0.067 0.000 2.107 77 E HA -0.115 4.240 4.350 0.009 0.000 0.191 77 E C 1.687 178.306 176.600 0.032 0.000 0.982 77 E CA 0.653 57.038 56.400 -0.025 0.000 0.809 77 E CB -1.110 28.575 29.700 -0.026 0.000 0.756 77 E HN 0.200 nan 8.360 nan 0.000 0.459 78 F N 1.932 121.833 119.950 -0.083 0.000 2.069 78 F HA -0.222 4.310 4.527 0.009 0.000 0.298 78 F C 1.881 177.684 175.800 0.005 0.000 1.113 78 F CA 1.774 59.778 58.000 0.008 0.000 1.214 78 F CB 0.006 39.058 39.000 0.086 0.000 0.978 78 F HN -0.028 nan 8.300 nan 0.000 0.474 79 E N 0.104 120.363 120.200 0.098 0.000 2.072 79 E HA -0.179 4.177 4.350 0.009 0.000 0.191 79 E C 2.365 178.924 176.600 -0.069 0.000 0.985 79 E CA 0.945 57.345 56.400 -0.000 0.000 0.801 79 E CB -0.445 29.293 29.700 0.063 0.000 0.750 79 E HN 0.512 nan 8.360 nan 0.000 0.452 80 A N 1.217 124.005 122.820 -0.053 0.000 1.902 80 A HA -0.166 4.159 4.320 0.009 0.000 0.217 80 A C 2.146 179.678 177.584 -0.086 0.000 1.181 80 A CA 1.013 53.014 52.037 -0.060 0.000 0.623 80 A CB -0.461 18.509 19.000 -0.050 0.000 0.818 80 A HN 0.195 nan 8.150 nan 0.000 0.443 81 L N 0.062 121.218 121.223 -0.112 0.000 2.093 81 L HA 0.044 4.390 4.340 0.009 0.000 0.208 81 L C 2.423 179.192 176.870 -0.169 0.000 1.085 81 L CA 2.052 56.808 54.840 -0.139 0.000 0.755 81 L CB -1.185 40.789 42.059 -0.141 0.000 0.904 81 L HN 0.317 nan 8.230 nan 0.000 0.435 82 G N -1.303 107.357 108.800 -0.233 0.000 2.446 82 G HA2 -0.376 3.590 3.960 0.009 0.000 0.217 82 G HA3 -0.376 3.590 3.960 0.009 0.000 0.217 82 G C 1.513 176.345 174.900 -0.113 0.000 1.168 82 G CA 0.920 45.886 45.100 -0.223 0.000 0.771 82 G HN 0.437 nan 8.290 nan 0.000 0.551 83 Q N 0.384 120.130 119.800 -0.090 0.000 2.119 83 Q HA 0.022 4.367 4.340 0.009 0.000 0.201 83 Q C 2.390 178.371 176.000 -0.033 0.000 0.972 83 Q CA 1.673 57.447 55.803 -0.047 0.000 0.847 83 Q CB -0.294 28.421 28.738 -0.038 0.000 0.903 83 Q HN 0.548 nan 8.270 nan 0.000 0.433 84 K N -0.505 119.867 120.400 -0.047 0.000 2.057 84 K HA -0.129 4.197 4.320 0.009 0.000 0.207 84 K C 1.955 178.559 176.600 0.007 0.000 1.049 84 K CA 1.274 57.542 56.287 -0.032 0.000 0.931 84 K CB -0.173 32.291 32.500 -0.061 0.000 0.714 84 K HN 0.259 nan 8.250 nan 0.000 0.440 85 L N 0.733 121.951 121.223 -0.008 0.000 2.046 85 L HA -0.203 4.142 4.340 0.009 0.000 0.208 85 L C 2.355 179.319 176.870 0.156 0.000 1.077 85 L CA 1.172 56.066 54.840 0.090 0.000 0.747 85 L CB -0.319 41.738 42.059 -0.002 0.000 0.896 85 L HN 0.223 nan 8.230 nan 0.000 0.432 86 I N -0.279 120.328 120.570 0.062 0.000 2.179 86 I HA -0.305 3.870 4.170 0.009 0.000 0.242 86 I C 2.055 178.188 176.117 0.027 0.000 1.088 86 I CA 1.262 62.587 61.300 0.043 0.000 1.357 86 I CB -0.425 37.583 38.000 0.013 0.000 1.051 86 I HN 0.263 nan 8.210 nan 0.000 0.409 87 D N 1.078 121.489 120.400 0.019 0.000 2.182 87 D HA -0.139 4.506 4.640 0.009 0.000 0.201 87 D C 2.026 178.325 176.300 -0.001 0.000 0.986 87 D CA 1.465 55.468 54.000 0.004 0.000 0.847 87 D CB -0.126 40.674 40.800 0.000 0.000 0.942 87 D HN 0.371 nan 8.370 nan 0.000 0.467 88 A N -0.613 122.224 122.820 0.029 0.000 2.238 88 A HA 0.428 4.754 4.320 0.009 0.000 0.208 88 A C 1.744 179.225 177.584 -0.171 0.000 1.177 88 A CA 1.045 53.078 52.037 -0.006 0.000 0.804 88 A CB -0.067 19.017 19.000 0.140 0.000 0.823 88 A HN 0.251 nan 8.150 nan 0.000 0.482 89 G N -2.343 106.384 108.800 -0.122 0.000 2.157 89 G HA2 -0.262 3.703 3.960 0.009 0.000 0.239 89 G HA3 -0.262 3.703 3.960 0.009 0.000 0.239 89 G C -0.047 174.719 174.900 -0.224 0.000 0.982 89 G CA 0.116 45.105 45.100 -0.184 0.000 0.650 89 G HN 0.432 nan 8.290 nan 0.000 0.527 90 Y N 0.114 120.419 120.300 0.008 0.000 2.304 90 Y HA 0.590 5.145 4.550 0.009 0.000 0.327 90 Y C 0.882 176.789 175.900 0.012 0.000 1.209 90 Y CA -0.379 57.734 58.100 0.023 0.000 1.299 90 Y CB 0.825 39.332 38.460 0.079 0.000 1.249 90 Y HN -0.054 nan 8.280 nan 0.000 0.519 91 K N 3.908 124.409 120.400 0.168 0.000 2.248 91 K HA 0.421 4.747 4.320 0.009 0.000 0.281 91 K C -0.916 175.742 176.600 0.096 0.000 1.054 91 K CA -0.195 56.147 56.287 0.092 0.000 0.903 91 K CB 0.020 32.551 32.500 0.051 0.000 1.077 91 K HN 0.604 nan 8.250 nan 0.000 0.474 92 I N -0.997 119.617 120.570 0.073 0.000 2.892 92 I HA 0.642 4.818 4.170 0.009 0.000 0.306 92 I C -0.879 175.267 176.117 0.049 0.000 1.078 92 I CA -1.154 60.183 61.300 0.061 0.000 1.032 92 I CB 2.378 40.403 38.000 0.041 0.000 1.229 92 I HN 0.391 nan 8.210 nan 0.000 0.435 93 R N 4.389 124.922 120.500 0.056 0.000 2.513 93 R HA 0.641 4.987 4.340 0.009 0.000 0.301 93 R C -1.576 174.774 176.300 0.082 0.000 0.968 93 R CA -0.660 55.474 56.100 0.058 0.000 0.872 93 R CB 1.646 31.977 30.300 0.052 0.000 1.177 93 R HN 0.774 nan 8.270 nan 0.000 0.444 94 I N 4.397 125.021 120.570 0.090 0.000 2.396 94 I HA 0.171 4.346 4.170 0.009 0.000 0.289 94 I C 0.081 176.279 176.117 0.136 0.000 1.056 94 I CA -0.513 60.876 61.300 0.148 0.000 1.365 94 I CB 1.022 39.115 38.000 0.154 0.000 1.407 94 I HN 0.556 nan 8.210 nan 0.000 0.509 95 C N 5.039 124.435 119.300 0.159 0.000 2.539 95 C HA 0.241 4.707 4.460 0.009 0.000 0.392 95 C C 0.543 175.579 174.990 0.076 0.000 1.269 95 C CA -0.655 58.422 59.018 0.097 0.000 2.250 95 C CB 0.114 27.903 27.740 0.083 0.000 2.584 95 C HN 0.814 nan 8.230 nan 0.000 0.589 96 D N 1.182 121.607 120.400 0.042 0.000 2.433 96 D HA 0.179 4.824 4.640 0.009 0.000 0.255 96 D C 0.784 177.084 176.300 -0.001 0.000 1.226 96 D CA -0.537 53.478 54.000 0.025 0.000 1.015 96 D CB 0.526 41.336 40.800 0.017 0.000 1.091 96 D HN 0.483 nan 8.370 nan 0.000 0.527 97 K N -0.638 119.755 120.400 -0.011 0.000 2.063 97 K HA -0.118 4.208 4.320 0.009 0.000 0.208 97 K C 1.980 178.552 176.600 -0.047 0.000 1.048 97 K CA 1.155 57.420 56.287 -0.036 0.000 0.928 97 K CB -0.423 32.058 32.500 -0.031 0.000 0.713 97 K HN 0.225 nan 8.250 nan 0.000 0.442 98 V N 1.754 121.648 119.914 -0.034 0.000 2.295 98 V HA -0.251 3.874 4.120 0.009 0.000 0.246 98 V C 2.105 178.171 176.094 -0.047 0.000 1.049 98 V CA 1.802 64.079 62.300 -0.038 0.000 1.024 98 V CB -0.390 31.418 31.823 -0.025 0.000 0.648 98 V HN 0.339 nan 8.190 nan 0.000 0.447 99 E N -0.192 119.985 120.200 -0.038 0.000 2.106 99 E HA -0.166 4.189 4.350 0.009 0.000 0.192 99 E C 2.324 178.882 176.600 -0.071 0.000 0.984 99 E CA 1.181 57.554 56.400 -0.046 0.000 0.806 99 E CB -0.268 29.417 29.700 -0.024 0.000 0.750 99 E HN 0.598 nan 8.360 nan 0.000 0.458 100 A N 1.029 123.806 122.820 -0.072 0.000 1.902 100 A HA -0.243 4.082 4.320 0.009 0.000 0.217 100 A C 2.005 179.497 177.584 -0.154 0.000 1.181 100 A CA 1.320 53.288 52.037 -0.114 0.000 0.623 100 A CB -0.395 18.527 19.000 -0.130 0.000 0.818 100 A HN 0.187 nan 8.150 nan 0.000 0.443 101 Q N -0.931 118.791 119.800 -0.130 0.000 2.167 101 Q HA -0.193 4.153 4.340 0.009 0.000 0.202 101 Q C 2.080 177.998 176.000 -0.138 0.000 0.970 101 Q CA 1.367 57.086 55.803 -0.140 0.000 0.855 101 Q CB -0.132 28.541 28.738 -0.108 0.000 0.911 101 Q HN 0.858 nan 8.270 nan 0.000 0.438 102 E N 0.624 120.758 120.200 -0.110 0.000 2.085 102 E HA -0.212 4.143 4.350 0.009 0.000 0.194 102 E C 1.658 178.183 176.600 -0.125 0.000 0.994 102 E CA 0.862 57.207 56.400 -0.092 0.000 0.801 102 E CB 0.240 29.899 29.700 -0.068 0.000 0.743 102 E HN 0.126 nan 8.360 nan 0.000 0.453 103 R N -0.424 119.961 120.500 -0.192 0.000 2.299 103 R HA 0.092 4.437 4.340 0.009 0.000 0.197 103 R C 0.679 176.774 176.300 -0.341 0.000 0.971 103 R CA 0.422 56.335 56.100 -0.311 0.000 1.030 103 R CB -0.316 29.747 30.300 -0.396 0.000 0.932 103 R HN 0.345 nan 8.270 nan 0.000 0.477 104 M N 0.452 119.884 119.600 -0.281 0.000 2.347 104 M HA -0.176 4.309 4.480 0.009 0.000 0.198 104 M C -0.505 175.585 176.300 -0.350 0.000 0.549 104 M CA 0.400 55.513 55.300 -0.312 0.000 0.481 104 M CB -1.587 30.799 32.600 -0.357 0.000 1.393 104 M HN -0.010 nan 8.290 nan 0.000 0.905 105 V N -3.153 116.563 119.914 -0.330 0.000 3.102 105 V HA 0.590 4.715 4.120 0.009 0.000 0.312 105 V C 0.712 176.556 176.094 -0.417 0.000 1.135 105 V CA -1.131 60.966 62.300 -0.338 0.000 1.022 105 V CB 2.149 33.818 31.823 -0.258 0.000 1.056 105 V HN 0.405 nan 8.190 nan 0.000 0.436 106 L N 1.306 122.129 121.223 -0.667 0.000 2.270 106 L HA 0.499 4.845 4.340 0.009 0.000 0.210 106 L C 1.204 177.510 176.870 -0.939 0.000 1.104 106 L CA 1.392 55.679 54.840 -0.922 0.000 0.804 106 L CB -0.106 41.064 42.059 -1.481 0.000 0.937 106 L HN 0.969 nan 8.230 nan 0.000 0.450 107 G N -0.063 108.078 108.800 -1.098 0.000 2.719 107 G HA2 0.568 4.533 3.960 0.009 0.000 0.298 107 G HA3 0.568 4.533 3.960 0.009 0.000 0.298 107 G C -2.168 172.484 174.900 -0.413 0.000 1.411 107 G CA -0.234 44.404 45.100 -0.770 0.000 0.991 107 G HN -0.155 nan 8.290 nan 0.000 0.509 108 L N 2.004 123.215 121.223 -0.021 0.000 2.482 108 L HA 0.880 5.226 4.340 0.009 0.000 0.263 108 L C -0.417 176.762 176.870 0.515 0.000 0.957 108 L CA -0.845 54.185 54.840 0.318 0.000 0.836 108 L CB 2.107 44.250 42.059 0.140 0.000 1.324 108 L HN 0.850 nan 8.230 nan 0.000 0.406 109 M N 2.431 122.345 119.600 0.524 0.000 2.572 109 M HA 0.691 5.176 4.480 0.009 0.000 0.299 109 M C -1.611 174.817 176.300 0.214 0.000 1.205 109 M CA -0.672 54.803 55.300 0.291 0.000 0.876 109 M CB 2.503 35.174 32.600 0.118 0.000 1.728 109 M HN 0.458 nan 8.290 nan 0.000 0.458 110 K N 1.033 121.519 120.400 0.143 0.000 2.324 110 K HA 0.784 5.109 4.320 0.009 0.000 0.253 110 K C -1.025 175.635 176.600 0.101 0.000 0.932 110 K CA -0.630 55.729 56.287 0.121 0.000 0.799 110 K CB 2.617 35.166 32.500 0.080 0.000 1.154 110 K HN 0.866 nan 8.250 nan 0.000 0.425 111 T N 0.736 115.355 114.554 0.109 0.000 2.645 111 T HA 0.335 4.690 4.350 0.009 0.000 0.300 111 T C -1.723 173.003 174.700 0.043 0.000 1.210 111 T CA -0.653 61.496 62.100 0.082 0.000 1.034 111 T CB 1.326 70.264 68.868 0.117 0.000 1.537 111 T HN 0.571 nan 8.240 nan 0.000 0.492 112 E N 1.444 121.618 120.200 -0.043 0.000 2.293 112 E HA 0.425 4.780 4.350 0.009 0.000 0.270 112 E C -1.315 175.026 176.600 -0.432 0.000 0.879 112 E CA -0.967 55.351 56.400 -0.136 0.000 0.756 112 E CB 1.668 31.309 29.700 -0.098 0.000 1.208 112 E HN 0.756 nan 8.360 nan 0.000 0.428 113 D N 1.632 121.690 120.400 -0.569 0.000 2.384 113 D HA 0.060 4.706 4.640 0.009 0.000 0.244 113 D C -1.859 174.042 176.300 -0.664 0.000 1.251 113 D CA -1.791 51.532 54.000 -1.130 0.000 0.961 113 D CB 0.324 40.631 40.800 -0.820 0.000 1.116 113 D HN 0.044 nan 8.370 nan 0.000 0.484 114 P HA 0.066 nan 4.420 nan 0.000 0.225 114 P C 1.186 178.356 177.300 -0.216 0.000 1.148 114 P CA 1.485 64.402 63.100 -0.304 0.000 0.779 114 P CB 0.052 31.623 31.700 -0.216 0.000 0.780 115 G N -1.540 107.123 108.800 -0.229 0.000 2.985 115 G HA2 0.274 4.240 3.960 0.009 0.000 0.209 115 G HA3 0.274 4.240 3.960 0.009 0.000 0.209 115 G C 1.085 175.915 174.900 -0.118 0.000 1.165 115 G CA 0.367 45.374 45.100 -0.155 0.000 0.776 115 G HN 0.369 nan 8.290 nan 0.000 0.541 116 G N -0.089 108.629 108.800 -0.137 0.000 2.157 116 G HA2 -0.259 3.706 3.960 0.009 0.000 0.239 116 G HA3 -0.259 3.706 3.960 0.009 0.000 0.239 116 G C 0.090 174.947 174.900 -0.072 0.000 0.982 116 G CA -0.209 44.833 45.100 -0.096 0.000 0.650 116 G HN 0.421 nan 8.290 nan 0.000 0.527 117 N N 1.942 120.596 118.700 -0.077 0.000 2.430 117 N HA 0.385 5.130 4.740 0.009 0.000 0.265 117 N C -2.791 172.724 175.510 0.009 0.000 1.100 117 N CA -1.005 52.032 53.050 -0.022 0.000 0.961 117 N CB 1.265 39.758 38.487 0.011 0.000 1.075 117 N HN 0.109 nan 8.380 nan 0.000 0.478 118 P HA 0.070 nan 4.420 nan 0.000 0.263 118 P C -0.580 176.817 177.300 0.162 0.000 1.195 118 P CA 0.409 63.561 63.100 0.088 0.000 0.762 118 P CB 0.521 32.288 31.700 0.113 0.000 0.799 119 T N 3.527 118.190 114.554 0.181 0.000 2.841 119 T HA 0.331 4.686 4.350 0.009 0.000 0.285 119 T C -0.556 174.321 174.700 0.294 0.000 0.991 119 T CA -0.661 61.621 62.100 0.303 0.000 0.966 119 T CB 1.071 70.142 68.868 0.338 0.000 0.962 119 T HN 0.299 nan 8.240 nan 0.000 0.438 120 E N 2.587 122.983 120.200 0.326 0.000 2.212 120 E HA 0.596 4.951 4.350 0.009 0.000 0.268 120 E C -0.766 176.089 176.600 0.425 0.000 0.902 120 E CA -0.792 55.794 56.400 0.310 0.000 0.779 120 E CB 2.360 32.211 29.700 0.251 0.000 1.172 120 E HN 0.475 nan 8.360 nan 0.000 0.409 121 I N 3.464 124.288 120.570 0.424 0.000 2.465 121 I HA 0.457 4.632 4.170 0.009 0.000 0.291 121 I C -0.719 175.783 176.117 0.641 0.000 1.014 121 I CA -0.860 60.712 61.300 0.453 0.000 1.093 121 I CB 0.747 38.904 38.000 0.262 0.000 1.267 121 I HN 0.470 nan 8.210 nan 0.000 0.431 122 F N 5.447 125.662 119.950 0.441 0.000 2.643 122 F HA 0.806 5.338 4.527 0.009 0.000 0.314 122 F C -1.804 174.218 175.800 0.370 0.000 1.096 122 F CA -0.934 57.288 58.000 0.369 0.000 0.953 122 F CB 1.524 40.675 39.000 0.251 0.000 1.345 122 F HN 0.516 nan 8.300 nan 0.000 0.468 123 W N 0.703 122.044 121.300 0.068 0.000 2.864 123 W HA 0.644 5.309 4.660 0.008 0.000 0.343 123 W C -0.130 176.460 176.519 0.119 0.000 1.109 123 W CA -1.696 55.623 57.345 -0.044 0.000 1.192 123 W CB 1.295 30.694 29.460 -0.101 0.000 1.426 123 W HN 1.501 nan 8.180 nan 0.000 0.529 124 G N 3.092 111.993 108.800 0.168 0.000 2.546 124 G HA2 -0.192 3.773 3.960 0.009 0.000 0.285 124 G HA3 -0.192 3.773 3.960 0.009 0.000 0.285 124 G C -2.251 172.571 174.900 -0.131 0.000 1.105 124 G CA -0.713 44.326 45.100 -0.101 0.000 1.189 124 G HN 0.475 nan 8.290 nan 0.000 0.534 125 P HA 0.236 nan 4.420 nan 0.000 0.272 125 P C 0.164 177.195 177.300 -0.449 0.000 1.230 125 P CA -0.373 62.518 63.100 -0.348 0.000 0.788 125 P CB 0.839 32.006 31.700 -0.889 0.000 0.949 126 R N 2.526 122.762 120.500 -0.440 0.000 2.234 126 R HA 0.344 4.690 4.340 0.009 0.000 0.324 126 R C -0.501 175.603 176.300 -0.325 0.000 1.054 126 R CA -0.433 55.470 56.100 -0.328 0.000 0.912 126 R CB 0.073 30.205 30.300 -0.279 0.000 1.030 126 R HN 0.359 nan 8.270 nan 0.000 0.455 127 I N 4.081 124.506 120.570 -0.242 0.000 2.406 127 I HA 0.212 4.387 4.170 0.009 0.000 0.290 127 I C -0.651 175.463 176.117 -0.005 0.000 0.999 127 I CA -0.846 60.368 61.300 -0.143 0.000 1.124 127 I CB 1.725 39.626 38.000 -0.165 0.000 1.289 127 I HN 0.573 nan 8.210 nan 0.000 0.441 128 D N 7.051 127.517 120.400 0.110 0.000 2.557 128 D HA 0.225 4.870 4.640 0.009 0.000 0.236 128 D C 1.311 177.729 176.300 0.197 0.000 1.154 128 D CA -0.374 53.706 54.000 0.133 0.000 0.985 128 D CB 1.131 42.023 40.800 0.154 0.000 1.010 128 D HN 0.244 nan 8.370 nan 0.000 0.516 129 M N 0.194 119.836 119.600 0.070 0.000 2.279 129 M HA -0.130 4.355 4.480 0.009 0.000 0.264 129 M C 1.956 178.309 176.300 0.089 0.000 1.062 129 M CA 0.941 56.214 55.300 -0.045 0.000 1.099 129 M CB -0.906 31.591 32.600 -0.173 0.000 1.394 129 M HN 0.172 nan 8.290 nan 0.000 0.426 130 S N -0.568 115.189 115.700 0.096 0.000 2.515 130 S HA -0.043 4.432 4.470 0.009 0.000 0.231 130 S C 0.918 175.600 174.600 0.136 0.000 0.987 130 S CA 0.508 58.766 58.200 0.096 0.000 0.936 130 S CB -0.375 62.859 63.200 0.058 0.000 0.766 130 S HN 0.427 nan 8.310 nan 0.000 0.528 131 N N 2.743 121.560 118.700 0.196 0.000 2.851 131 N HA 0.413 5.159 4.740 0.009 0.000 0.248 131 N C -3.101 172.534 175.510 0.209 0.000 1.221 131 N CA -2.161 50.987 53.050 0.164 0.000 0.847 131 N CB 1.011 39.571 38.487 0.121 0.000 1.150 131 N HN 0.129 nan 8.380 nan 0.000 0.507 132 P HA 0.038 nan 4.420 nan 0.000 0.269 132 P C -0.025 177.291 177.300 0.027 0.000 1.209 132 P CA -0.303 62.804 63.100 0.013 0.000 0.776 132 P CB 0.413 32.152 31.700 0.066 0.000 0.876 133 F N 3.025 122.857 119.950 -0.196 0.000 2.623 133 F HA 0.026 4.559 4.527 0.009 0.000 0.383 133 F C 0.211 176.060 175.800 0.082 0.000 1.077 133 F CA 0.643 58.622 58.000 -0.036 0.000 1.268 133 F CB -0.114 38.854 39.000 -0.053 0.000 1.053 133 F HN 0.367 nan 8.300 nan 0.000 0.571 134 H N 7.376 126.031 119.070 -0.691 0.000 2.991 134 H HA 0.439 5.000 4.556 0.008 0.000 0.304 134 H C -2.696 172.132 175.328 -0.832 0.000 1.040 134 H CA -2.501 53.174 56.048 -0.622 0.000 1.410 134 H CB 1.015 30.618 29.762 -0.266 0.000 1.529 134 H HN 0.350 nan 8.280 nan 0.000 0.509 135 P HA 0.102 nan 4.420 nan 0.000 0.272 135 P C 0.972 178.035 177.300 -0.395 0.000 1.230 135 P CA 0.047 62.708 63.100 -0.731 0.000 0.788 135 P CB 1.055 32.535 31.700 -0.367 0.000 0.949 136 G N 1.513 110.246 108.800 -0.111 0.000 2.679 136 G HA2 -0.067 3.898 3.960 0.009 0.000 0.212 136 G HA3 -0.067 3.898 3.960 0.009 0.000 0.212 136 G C 0.675 175.529 174.900 -0.076 0.000 1.137 136 G CA 0.124 45.189 45.100 -0.059 0.000 0.787 136 G HN 0.703 nan 8.290 nan 0.000 0.534 137 R N -1.226 119.215 120.500 -0.098 0.000 2.799 137 R HA 0.570 4.915 4.340 0.009 0.000 0.270 137 R C -3.395 172.784 176.300 -0.203 0.000 1.010 137 R CA -1.923 54.105 56.100 -0.120 0.000 0.916 137 R CB 0.547 30.815 30.300 -0.053 0.000 1.228 137 R HN -0.242 nan 8.270 nan 0.000 0.469 138 P HA 0.094 nan 4.420 nan 0.000 0.265 138 P C -0.998 176.095 177.300 -0.345 0.000 1.193 138 P CA 0.058 62.980 63.100 -0.298 0.000 0.765 138 P CB 0.478 31.995 31.700 -0.305 0.000 0.823 139 L N 2.952 123.982 121.223 -0.322 0.000 2.381 139 L HA 0.338 4.684 4.340 0.009 0.000 0.268 139 L C 1.672 178.314 176.870 -0.379 0.000 0.997 139 L CA -0.877 53.773 54.840 -0.316 0.000 0.818 139 L CB 1.704 43.664 42.059 -0.164 0.000 1.310 139 L HN 0.544 nan 8.230 nan 0.000 0.416 140 H N 1.498 120.387 119.070 -0.302 0.000 2.389 140 H HA -0.020 4.541 4.556 0.009 0.000 0.299 140 H C 0.945 175.914 175.328 -0.598 0.000 1.081 140 H CA 1.289 57.126 56.048 -0.353 0.000 1.345 140 H CB 0.681 30.269 29.762 -0.289 0.000 1.393 140 H HN 0.782 nan 8.280 nan 0.000 0.520 141 G N -0.248 108.252 108.800 -0.501 0.000 3.340 141 G HA2 0.456 4.421 3.960 0.009 0.000 0.176 141 G HA3 0.456 4.421 3.960 0.009 0.000 0.176 141 G C -0.277 174.543 174.900 -0.133 0.000 1.103 141 G CA -0.247 44.515 45.100 -0.563 0.000 0.779 141 G HN 0.288 nan 8.290 nan 0.000 0.673 142 K N -1.801 118.590 120.400 -0.014 0.000 2.056 142 K HA 0.644 4.969 4.320 0.009 0.000 0.252 142 K C -1.501 175.004 176.600 -0.159 0.000 0.900 142 K CA -0.832 55.461 56.287 0.010 0.000 0.763 142 K CB 0.733 33.309 32.500 0.127 0.000 1.558 142 K HN 0.246 nan 8.250 nan 0.000 0.448 143 F N 0.826 120.768 119.950 -0.014 0.000 2.470 143 F HA 0.394 4.927 4.527 0.009 0.000 0.329 143 F C -0.101 175.672 175.800 -0.044 0.000 1.072 143 F CA -0.936 57.021 58.000 -0.073 0.000 0.989 143 F CB 2.068 40.916 39.000 -0.253 0.000 1.193 143 F HN 0.058 nan 8.300 nan 0.000 0.481 144 V N 2.376 122.393 119.914 0.172 0.000 2.389 144 V HA 0.287 4.412 4.120 0.009 0.000 0.264 144 V C 0.314 176.423 176.094 0.025 0.000 1.049 144 V CA 0.271 62.624 62.300 0.088 0.000 0.932 144 V CB 0.100 31.965 31.823 0.070 0.000 1.011 144 V HN 1.061 nan 8.190 nan 0.000 0.475 145 T N 1.910 116.461 114.554 -0.006 0.000 1.832 145 T HA 0.701 5.056 4.350 0.009 0.000 0.171 145 T C 1.107 175.783 174.700 -0.040 0.000 0.718 145 T CA 0.698 62.748 62.100 -0.083 0.000 0.980 145 T CB 0.200 68.953 68.868 -0.191 0.000 3.173 145 T HN 1.361 nan 8.240 nan 0.000 0.399 146 G N 1.789 110.578 108.800 -0.020 0.000 2.611 146 G HA2 -0.319 3.647 3.960 0.009 0.000 0.301 146 G HA3 -0.319 3.647 3.960 0.009 0.000 0.301 146 G C 0.353 175.286 174.900 0.055 0.000 1.233 146 G CA 0.827 45.963 45.100 0.061 0.000 0.993 146 G HN 0.714 nan 8.290 nan 0.000 0.553 147 D N 1.026 121.464 120.400 0.063 0.000 2.351 147 D HA 0.002 4.647 4.640 0.009 0.000 0.216 147 D C 2.440 178.762 176.300 0.037 0.000 0.968 147 D CA 1.331 55.367 54.000 0.059 0.000 0.899 147 D CB -0.047 40.783 40.800 0.049 0.000 0.907 147 D HN 0.623 nan 8.370 nan 0.000 0.514 148 Q N -0.222 119.588 119.800 0.017 0.000 2.360 148 Q HA 0.289 4.635 4.340 0.009 0.000 0.202 148 Q C 1.089 177.085 176.000 -0.008 0.000 0.915 148 Q CA 0.230 56.039 55.803 0.009 0.000 0.943 148 Q CB 0.784 29.522 28.738 0.001 0.000 1.064 148 Q HN 0.185 nan 8.270 nan 0.000 0.511 149 G N 1.451 110.222 108.800 -0.048 0.000 2.697 149 G HA2 -0.326 3.640 3.960 0.009 0.000 0.240 149 G HA3 -0.326 3.640 3.960 0.009 0.000 0.240 149 G C 0.384 175.173 174.900 -0.185 0.000 1.346 149 G CA 0.039 45.062 45.100 -0.127 0.000 0.887 149 G HN 0.341 nan 8.290 nan 0.000 0.569 150 L N -1.517 119.567 121.223 -0.232 0.000 2.240 150 L HA 0.607 4.952 4.340 0.009 0.000 0.211 150 L C 1.472 178.228 176.870 -0.190 0.000 1.106 150 L CA 2.228 56.913 54.840 -0.258 0.000 0.793 150 L CB -0.676 41.217 42.059 -0.277 0.000 0.927 150 L HN 2.398 nan 8.230 nan 0.000 0.446 151 G N -1.214 107.511 108.800 -0.125 0.000 2.398 151 G HA2 0.224 4.190 3.960 0.009 0.000 0.251 151 G HA3 0.224 4.190 3.960 0.009 0.000 0.251 151 G C -1.530 173.358 174.900 -0.019 0.000 1.277 151 G CA -0.232 44.799 45.100 -0.115 0.000 0.927 151 G HN 0.771 nan 8.290 nan 0.000 0.477 152 H N -1.780 117.264 119.070 -0.043 0.000 2.946 152 H HA 0.737 5.298 4.556 0.008 0.000 0.365 152 H C -0.615 174.685 175.328 -0.048 0.000 1.197 152 H CA -0.381 55.667 56.048 -0.000 0.000 1.131 152 H CB 1.747 31.521 29.762 0.020 0.000 1.849 152 H HN 1.337 nan 8.280 nan 0.000 0.555 153 C N 1.315 120.713 119.300 0.164 0.000 2.634 153 C HA 0.697 5.162 4.460 0.009 0.000 0.313 153 C C 0.119 175.073 174.990 -0.059 0.000 1.198 153 C CA -1.026 57.965 59.018 -0.046 0.000 1.605 153 C CB 0.149 27.829 27.740 -0.100 0.000 2.196 153 C HN 0.740 nan 8.230 nan 0.000 0.486 154 I N 3.072 123.464 120.570 -0.297 0.000 2.331 154 I HA 0.555 4.731 4.170 0.009 0.000 0.292 154 I C 0.239 176.308 176.117 -0.080 0.000 0.998 154 I CA -0.109 61.094 61.300 -0.161 0.000 1.267 154 I CB 1.504 39.445 38.000 -0.098 0.000 1.386 154 I HN 0.803 nan 8.210 nan 0.000 0.476 155 V N 3.826 123.741 119.914 0.002 0.000 3.046 155 V HA 0.586 4.711 4.120 0.009 0.000 0.316 155 V C -0.105 176.010 176.094 0.034 0.000 1.104 155 V CA -1.182 61.123 62.300 0.008 0.000 1.006 155 V CB 1.787 33.621 31.823 0.019 0.000 1.058 155 V HN 0.808 nan 8.190 nan 0.000 0.440 156 R N 1.754 122.256 120.500 0.003 0.000 2.491 156 R HA 0.429 4.774 4.340 0.009 0.000 0.283 156 R C -0.709 175.564 176.300 -0.045 0.000 1.072 156 R CA -0.098 56.000 56.100 -0.004 0.000 1.048 156 R CB 0.509 30.803 30.300 -0.009 0.000 0.983 156 R HN 0.878 nan 8.270 nan 0.000 0.450 157 Q N 1.514 121.284 119.800 -0.050 0.000 2.421 157 Q HA 0.187 4.533 4.340 0.009 0.000 0.280 157 Q C 0.127 176.086 176.000 -0.067 0.000 1.085 157 Q CA -0.503 55.230 55.803 -0.115 0.000 0.807 157 Q CB 2.224 30.820 28.738 -0.237 0.000 1.405 157 Q HN 0.867 nan 8.270 nan 0.000 0.419 158 T N -3.734 110.773 114.554 -0.078 0.000 2.990 158 T HA 0.145 4.500 4.350 0.009 0.000 0.249 158 T C 0.137 174.812 174.700 -0.041 0.000 1.039 158 T CA 0.211 62.283 62.100 -0.048 0.000 1.036 158 T CB 0.463 69.303 68.868 -0.046 0.000 0.994 158 T HN 0.383 nan 8.240 nan 0.000 0.489 159 D N 0.712 121.076 120.400 -0.060 0.000 2.479 159 D HA 0.301 4.947 4.640 0.009 0.000 0.246 159 D C 0.926 177.200 176.300 -0.043 0.000 1.336 159 D CA -0.351 53.627 54.000 -0.038 0.000 0.967 159 D CB 2.268 43.047 40.800 -0.035 0.000 1.275 159 D HN -0.071 nan 8.370 nan 0.000 0.577 160 V N 3.288 123.206 119.914 0.007 0.000 2.343 160 V HA -0.210 3.915 4.120 0.009 0.000 0.247 160 V C 2.575 178.736 176.094 0.111 0.000 1.051 160 V CA 2.296 64.642 62.300 0.076 0.000 1.036 160 V CB -0.581 31.340 31.823 0.163 0.000 0.654 160 V HN 0.678 nan 8.190 nan 0.000 0.451 161 A N -0.421 122.442 122.820 0.072 0.000 1.908 161 A HA -0.267 4.059 4.320 0.009 0.000 0.218 161 A C 2.196 179.846 177.584 0.110 0.000 1.181 161 A CA 2.030 54.117 52.037 0.082 0.000 0.627 161 A CB -0.472 18.549 19.000 0.034 0.000 0.818 161 A HN 0.629 nan 8.150 nan 0.000 0.445 162 E N -0.427 119.805 120.200 0.054 0.000 2.047 162 E HA -0.102 4.253 4.350 0.009 0.000 0.191 162 E C 2.390 179.019 176.600 0.048 0.000 0.987 162 E CA 0.882 57.313 56.400 0.052 0.000 0.799 162 E CB -0.296 29.406 29.700 0.002 0.000 0.752 162 E HN 0.616 nan 8.360 nan 0.000 0.449 163 A N 1.554 124.342 122.820 -0.053 0.000 1.883 163 A HA -0.254 4.071 4.320 0.009 0.000 0.217 163 A C 2.087 179.745 177.584 0.123 0.000 1.186 163 A CA 1.739 53.683 52.037 -0.154 0.000 0.624 163 A CB -0.861 17.722 19.000 -0.694 0.000 0.822 163 A HN 0.357 nan 8.150 nan 0.000 0.444 164 H N 0.089 119.247 119.070 0.147 0.000 2.352 164 H HA -0.142 4.419 4.556 0.009 0.000 0.299 164 H C 2.107 177.530 175.328 0.159 0.000 1.097 164 H CA 2.095 58.293 56.048 0.250 0.000 1.311 164 H CB -0.148 29.739 29.762 0.208 0.000 1.377 164 H HN 0.573 nan 8.280 nan 0.000 0.504 165 K N -0.347 120.197 120.400 0.241 0.000 2.032 165 K HA -0.189 4.136 4.320 0.009 0.000 0.209 165 K C 2.315 178.956 176.600 0.068 0.000 1.048 165 K CA 1.631 58.021 56.287 0.171 0.000 0.927 165 K CB -0.395 32.224 32.500 0.198 0.000 0.712 165 K HN 0.185 nan 8.250 nan 0.000 0.441 166 F N 0.594 120.458 119.950 -0.143 0.000 2.075 166 F HA -0.216 4.317 4.527 0.009 0.000 0.297 166 F C 1.712 177.201 175.800 -0.518 0.000 1.113 166 F CA 1.610 59.338 58.000 -0.453 0.000 1.218 166 F CB -0.486 38.136 39.000 -0.631 0.000 0.984 166 F HN 0.056 nan 8.300 nan 0.000 0.472 167 Y N -0.706 119.426 120.300 -0.281 0.000 2.293 167 Y HA -0.182 4.374 4.550 0.009 0.000 0.291 167 Y C 2.983 178.688 175.900 -0.324 0.000 1.137 167 Y CA 1.439 59.233 58.100 -0.510 0.000 1.202 167 Y CB -0.942 37.136 38.460 -0.636 0.000 0.990 167 Y HN 0.159 nan 8.280 nan 0.000 0.537 168 S N 0.308 115.895 115.700 -0.189 0.000 2.368 168 S HA -0.198 4.278 4.470 0.009 0.000 0.225 168 S C 2.098 176.619 174.600 -0.132 0.000 1.030 168 S CA 1.111 59.215 58.200 -0.160 0.000 0.999 168 S CB -0.565 62.528 63.200 -0.178 0.000 0.844 168 S HN 0.528 nan 8.310 nan 0.000 0.459 169 L N 1.023 122.129 121.223 -0.195 0.000 2.079 169 L HA -0.005 4.341 4.340 0.009 0.000 0.210 169 L C 1.929 178.647 176.870 -0.254 0.000 1.081 169 L CA 1.435 56.149 54.840 -0.209 0.000 0.752 169 L CB -0.251 41.659 42.059 -0.248 0.000 0.896 169 L HN 0.368 nan 8.230 nan 0.000 0.433 170 L N -0.365 120.651 121.223 -0.346 0.000 2.551 170 L HA 0.024 4.370 4.340 0.009 0.000 0.228 170 L C 1.509 178.313 176.870 -0.109 0.000 1.153 170 L CA 0.756 55.444 54.840 -0.254 0.000 0.851 170 L CB -0.618 41.257 42.059 -0.306 0.000 0.959 170 L HN 0.644 nan 8.230 nan 0.000 0.451 171 G N -1.147 107.608 108.800 -0.075 0.000 2.163 171 G HA2 -0.243 3.722 3.960 0.009 0.000 0.213 171 G HA3 -0.243 3.722 3.960 0.009 0.000 0.213 171 G C 0.072 174.880 174.900 -0.152 0.000 0.991 171 G CA -0.635 44.393 45.100 -0.121 0.000 0.653 171 G HN 0.104 nan 8.290 nan 0.000 0.518 172 F N 0.439 120.253 119.950 -0.228 0.000 2.406 172 F HA 0.762 5.295 4.527 0.010 0.000 0.327 172 F C 0.938 176.565 175.800 -0.289 0.000 1.153 172 F CA -0.221 57.625 58.000 -0.256 0.000 1.218 172 F CB 0.923 39.778 39.000 -0.242 0.000 1.215 172 F HN 0.228 nan 8.300 nan 0.000 0.570 173 R N 0.446 120.801 120.500 -0.241 0.000 2.686 173 R HA 0.779 5.124 4.340 0.009 0.000 0.283 173 R C -0.820 175.315 176.300 -0.275 0.000 0.978 173 R CA -0.323 55.603 56.100 -0.290 0.000 0.897 173 R CB 2.008 32.083 30.300 -0.376 0.000 1.192 173 R HN 0.954 nan 8.270 nan 0.000 0.457 174 G N 1.738 110.540 108.800 0.004 0.000 2.347 174 G HA2 0.213 4.178 3.960 0.009 0.000 0.321 174 G HA3 0.213 4.178 3.960 0.009 0.000 0.321 174 G C -1.957 173.076 174.900 0.222 0.000 1.412 174 G CA -0.342 44.833 45.100 0.125 0.000 0.990 174 G HN 0.622 nan 8.290 nan 0.000 0.637 175 D N -1.905 118.595 120.400 0.166 0.000 3.057 175 D HA 0.431 5.077 4.640 0.009 0.000 0.328 175 D C 0.016 176.370 176.300 0.090 0.000 1.317 175 D CA -0.243 53.825 54.000 0.114 0.000 0.973 175 D CB 1.721 42.543 40.800 0.037 0.000 1.424 175 D HN 0.507 nan 8.370 nan 0.000 0.569 176 V N 1.842 121.780 119.914 0.040 0.000 2.493 176 V HA 0.028 4.153 4.120 0.009 0.000 0.292 176 V C 1.132 177.289 176.094 0.106 0.000 1.016 176 V CA 1.270 63.609 62.300 0.065 0.000 1.097 176 V CB 0.674 32.484 31.823 -0.021 0.000 0.947 176 V HN 0.432 nan 8.190 nan 0.000 0.479 177 E N 3.051 123.404 120.200 0.255 0.000 2.465 177 E HA 0.186 4.542 4.350 0.009 0.000 0.209 177 E C -0.913 175.713 176.600 0.044 0.000 0.951 177 E CA 0.168 56.642 56.400 0.124 0.000 0.997 177 E CB 0.806 30.568 29.700 0.102 0.000 1.025 177 E HN 0.721 nan 8.360 nan 0.000 0.500 178 Y N 0.252 120.709 120.300 0.261 0.000 2.442 178 Y HA 0.422 4.977 4.550 0.009 0.000 0.344 178 Y C -0.338 175.677 175.900 0.192 0.000 0.976 178 Y CA -0.950 57.312 58.100 0.269 0.000 1.040 178 Y CB 1.583 40.208 38.460 0.274 0.000 1.228 178 Y HN -0.293 nan 8.280 nan 0.000 0.451 179 R N 4.425 125.127 120.500 0.337 0.000 2.352 179 R HA 0.522 4.868 4.340 0.009 0.000 0.304 179 R C -1.384 175.055 176.300 0.230 0.000 1.104 179 R CA -0.383 55.845 56.100 0.213 0.000 0.991 179 R CB 0.972 31.344 30.300 0.120 0.000 1.140 179 R HN 0.621 nan 8.270 nan 0.000 0.540 180 I N 4.731 125.426 120.570 0.208 0.000 2.321 180 I HA 0.275 4.450 4.170 0.009 0.000 0.291 180 I C -1.888 174.303 176.117 0.123 0.000 0.998 180 I CA -2.519 58.891 61.300 0.183 0.000 1.227 180 I CB 1.753 39.859 38.000 0.176 0.000 1.368 180 I HN 0.190 nan 8.210 nan 0.000 0.466 181 P HA 0.135 nan 4.420 nan 0.000 0.268 181 P C -0.843 176.500 177.300 0.071 0.000 1.204 181 P CA 0.132 63.282 63.100 0.082 0.000 0.768 181 P CB 0.775 32.522 31.700 0.078 0.000 0.842 182 L N 5.580 126.838 121.223 0.058 0.000 2.344 182 L HA 0.328 4.673 4.340 0.009 0.000 0.272 182 L C -1.075 175.820 176.870 0.043 0.000 1.035 182 L CA -2.310 52.559 54.840 0.049 0.000 0.807 182 L CB 1.255 43.340 42.059 0.044 0.000 1.237 182 L HN 0.153 nan 8.230 nan 0.000 0.442 183 P HA -0.161 nan 4.420 nan 0.000 0.217 183 P C 0.716 178.034 177.300 0.031 0.000 1.148 183 P CA 1.145 64.266 63.100 0.035 0.000 0.828 183 P CB -0.023 31.697 31.700 0.033 0.000 0.783 184 N N -1.248 117.470 118.700 0.030 0.000 2.461 184 N HA 0.037 4.783 4.740 0.009 0.000 0.188 184 N C 1.248 176.773 175.510 0.026 0.000 1.134 184 N CA 0.968 54.034 53.050 0.026 0.000 0.878 184 N CB -0.823 37.678 38.487 0.023 0.000 0.972 184 N HN 0.230 nan 8.380 nan 0.000 0.456 185 G N -0.464 108.354 108.800 0.030 0.000 2.195 185 G HA2 -0.280 3.686 3.960 0.009 0.000 0.246 185 G HA3 -0.280 3.686 3.960 0.009 0.000 0.246 185 G C 0.073 174.992 174.900 0.031 0.000 0.984 185 G CA 0.337 45.455 45.100 0.029 0.000 0.633 185 G HN 0.353 nan 8.290 nan 0.000 0.525 186 M N 0.803 120.422 119.600 0.031 0.000 2.163 186 M HA 0.518 5.003 4.480 0.009 0.000 0.305 186 M C 0.229 176.553 176.300 0.040 0.000 1.166 186 M CA 0.433 55.752 55.300 0.031 0.000 1.132 186 M CB 0.768 33.385 32.600 0.028 0.000 1.413 186 M HN 0.055 nan 8.290 nan 0.000 0.478 187 T N 1.158 115.736 114.554 0.040 0.000 2.809 187 T HA 0.571 4.927 4.350 0.009 0.000 0.284 187 T C -0.657 174.075 174.700 0.053 0.000 0.992 187 T CA -0.731 61.401 62.100 0.052 0.000 0.957 187 T CB 1.283 70.180 68.868 0.049 0.000 0.942 187 T HN 0.680 nan 8.240 nan 0.000 0.439 188 A N 3.541 126.401 122.820 0.068 0.000 2.320 188 A HA 0.504 4.830 4.320 0.009 0.000 0.287 188 A C 0.169 177.807 177.584 0.089 0.000 1.181 188 A CA -0.570 51.508 52.037 0.068 0.000 0.831 188 A CB 0.237 19.276 19.000 0.066 0.000 1.102 188 A HN 0.815 nan 8.150 nan 0.000 0.513 189 E N 2.252 122.495 120.200 0.071 0.000 2.134 189 E HA 0.463 4.818 4.350 0.009 0.000 0.278 189 E C -1.161 175.489 176.600 0.083 0.000 0.959 189 E CA -0.213 56.236 56.400 0.082 0.000 0.783 189 E CB 1.399 31.122 29.700 0.038 0.000 1.095 189 E HN 0.595 nan 8.360 nan 0.000 0.399 190 L N 2.171 123.479 121.223 0.142 0.000 2.341 190 L HA 0.413 4.758 4.340 0.009 0.000 0.278 190 L C -0.202 176.686 176.870 0.031 0.000 1.005 190 L CA -0.672 54.192 54.840 0.039 0.000 0.818 190 L CB 1.889 43.999 42.059 0.084 0.000 1.259 190 L HN 0.411 nan 8.230 nan 0.000 0.418 191 S N 2.236 117.746 115.700 -0.317 0.000 2.509 191 S HA 0.755 5.230 4.470 0.009 0.000 0.297 191 S C -0.940 173.173 174.600 -0.812 0.000 1.118 191 S CA -0.409 57.592 58.200 -0.331 0.000 1.074 191 S CB 1.203 64.228 63.200 -0.293 0.000 1.038 191 S HN 0.252 nan 8.310 nan 0.000 0.498 192 F N 1.794 121.559 119.950 -0.309 0.000 2.539 192 F HA 0.559 5.092 4.527 0.010 0.000 0.318 192 F C -0.045 175.670 175.800 -0.142 0.000 1.135 192 F CA -0.662 57.158 58.000 -0.301 0.000 0.915 192 F CB 1.416 40.246 39.000 -0.283 0.000 1.176 192 F HN 0.240 nan 8.300 nan 0.000 0.440 193 M N 4.306 123.910 119.600 0.007 0.000 2.464 193 M HA 0.424 4.910 4.480 0.009 0.000 0.308 193 M C -0.909 175.563 176.300 0.286 0.000 1.127 193 M CA -0.739 54.608 55.300 0.078 0.000 0.913 193 M CB 2.545 35.097 32.600 -0.080 0.000 1.689 193 M HN 0.648 nan 8.290 nan 0.000 0.445 194 H N 0.383 119.593 119.070 0.233 0.000 2.670 194 H HA 0.583 5.146 4.556 0.010 0.000 0.361 194 H C -0.251 175.059 175.328 -0.029 0.000 1.169 194 H CA -1.007 55.132 56.048 0.152 0.000 1.198 194 H CB 1.733 31.553 29.762 0.098 0.000 1.700 194 H HN 1.025 nan 8.280 nan 0.000 0.542 195 C N 1.130 120.374 119.300 -0.093 0.000 3.772 195 C HA 0.392 4.857 4.460 0.009 0.000 0.293 195 C C -0.227 174.689 174.990 -0.123 0.000 1.659 195 C CA -0.055 58.734 59.018 -0.382 0.000 1.810 195 C CB -1.706 25.434 27.740 -1.000 0.000 3.059 195 C HN 0.946 nan 8.230 nan 0.000 0.617 196 N N -0.218 118.501 118.700 0.032 0.000 3.496 196 N HA 0.457 5.203 4.740 0.009 0.000 0.331 196 N C 0.551 176.087 175.510 0.043 0.000 1.532 196 N CA 0.037 53.107 53.050 0.034 0.000 0.863 196 N CB 0.328 38.827 38.487 0.020 0.000 1.927 196 N HN 0.062 nan 8.380 nan 0.000 0.529 197 A N -0.864 121.965 122.820 0.014 0.000 2.121 197 A HA 0.004 4.329 4.320 0.009 0.000 0.218 197 A C 1.035 178.606 177.584 -0.022 0.000 1.154 197 A CA 0.651 52.679 52.037 -0.015 0.000 0.679 197 A CB -0.711 18.282 19.000 -0.012 0.000 0.795 197 A HN 0.544 nan 8.150 nan 0.000 0.458 198 R N 0.491 120.995 120.500 0.007 0.000 2.522 198 R HA 0.023 4.368 4.340 0.009 0.000 0.284 198 R C 0.739 177.042 176.300 0.005 0.000 1.032 198 R CA 0.599 56.700 56.100 0.002 0.000 1.049 198 R CB 0.203 30.520 30.300 0.027 0.000 0.956 198 R HN 0.461 nan 8.270 nan 0.000 0.422 199 D N 2.264 122.646 120.400 -0.030 0.000 2.133 199 D HA -0.184 4.461 4.640 0.009 0.000 0.195 199 D C -0.053 176.361 176.300 0.190 0.000 0.997 199 D CA 1.766 55.780 54.000 0.025 0.000 0.840 199 D CB 0.234 41.072 40.800 0.064 0.000 0.947 199 D HN 0.644 nan 8.370 nan 0.000 0.452 200 H N -3.403 115.717 119.070 0.084 0.000 2.996 200 H HA 0.493 5.055 4.556 0.009 0.000 0.368 200 H C -0.439 174.991 175.328 0.170 0.000 1.185 200 H CA -0.787 55.343 56.048 0.135 0.000 1.160 200 H CB 1.655 31.485 29.762 0.113 0.000 1.820 200 H HN -0.181 nan 8.280 nan 0.000 0.547 201 S N 1.081 116.981 115.700 0.333 0.000 2.524 201 S HA 0.195 4.671 4.470 0.009 0.000 0.222 201 S C 0.316 175.186 174.600 0.450 0.000 1.040 201 S CA 0.088 58.535 58.200 0.413 0.000 0.915 201 S CB 0.392 63.928 63.200 0.559 0.000 0.831 201 S HN 0.510 nan 8.310 nan 0.000 0.492 202 I N 0.833 121.565 120.570 0.269 0.000 2.722 202 I HA 0.735 4.911 4.170 0.009 0.000 0.295 202 I C -1.470 174.508 176.117 -0.231 0.000 1.161 202 I CA -0.691 60.625 61.300 0.026 0.000 1.032 202 I CB 1.758 39.590 38.000 -0.279 0.000 1.244 202 I HN 0.055 nan 8.210 nan 0.000 0.421 203 A N 5.721 128.340 122.820 -0.335 0.000 2.606 203 A HA 0.959 5.284 4.320 0.009 0.000 0.293 203 A C -1.729 175.514 177.584 -0.569 0.000 1.082 203 A CA -0.449 51.103 52.037 -0.808 0.000 0.685 203 A CB 1.221 19.629 19.000 -0.987 0.000 1.284 203 A HN 1.005 nan 8.150 nan 0.000 0.408 204 F N -1.824 117.863 119.950 -0.438 0.000 2.769 204 F HA 0.753 5.286 4.527 0.010 0.000 0.313 204 F C 0.013 175.685 175.800 -0.213 0.000 1.146 204 F CA -0.283 57.563 58.000 -0.257 0.000 0.934 204 F CB 0.726 39.627 39.000 -0.166 0.000 1.283 204 F HN 1.147 nan 8.300 nan 0.000 0.443 205 G N -0.490 108.391 108.800 0.133 0.000 3.015 205 G HA2 0.700 4.665 3.960 0.009 0.000 0.281 205 G HA3 0.700 4.665 3.960 0.009 0.000 0.281 205 G C -1.744 173.222 174.900 0.110 0.000 1.386 205 G CA -0.726 44.442 45.100 0.114 0.000 0.959 205 G HN 1.207 nan 8.290 nan 0.000 0.522 206 A N 0.874 123.737 122.820 0.072 0.000 3.016 206 A HA 0.631 4.956 4.320 0.009 0.000 0.303 206 A C 0.037 177.640 177.584 0.032 0.000 1.507 206 A CA -0.254 51.806 52.037 0.039 0.000 1.196 206 A CB -0.472 18.545 19.000 0.028 0.000 1.169 206 A HN 0.379 nan 8.150 nan 0.000 0.544 207 M N 2.500 122.119 119.600 0.033 0.000 2.465 207 M HA 0.425 4.911 4.480 0.009 0.000 0.316 207 M C -2.574 173.742 176.300 0.027 0.000 1.121 207 M CA -2.545 52.774 55.300 0.031 0.000 0.934 207 M CB 1.235 33.858 32.600 0.037 0.000 1.692 207 M HN 0.285 nan 8.290 nan 0.000 0.444 208 P HA 0.485 nan 4.420 nan 0.000 0.271 208 P C -1.380 175.938 177.300 0.030 0.000 1.216 208 P CA -0.252 62.862 63.100 0.022 0.000 0.771 208 P CB 0.607 32.319 31.700 0.020 0.000 0.864 209 A N 1.795 124.633 122.820 0.029 0.000 2.491 209 A HA 0.563 4.889 4.320 0.009 0.000 0.293 209 A C 0.645 178.251 177.584 0.036 0.000 1.047 209 A CA -0.126 51.936 52.037 0.040 0.000 0.735 209 A CB 1.254 20.281 19.000 0.045 0.000 1.281 209 A HN 0.426 nan 8.150 nan 0.000 0.398 210 A N 1.812 124.659 122.820 0.046 0.000 2.066 210 A HA 0.206 4.532 4.320 0.009 0.000 0.218 210 A C 0.967 178.581 177.584 0.050 0.000 1.157 210 A CA 1.200 53.263 52.037 0.042 0.000 0.670 210 A CB -0.062 18.965 19.000 0.044 0.000 0.804 210 A HN 0.658 nan 8.150 nan 0.000 0.453 211 K N -1.289 119.150 120.400 0.065 0.000 2.267 211 K HA 0.468 4.794 4.320 0.009 0.000 0.246 211 K C 0.411 177.023 176.600 0.021 0.000 0.954 211 K CA -0.835 55.488 56.287 0.061 0.000 0.824 211 K CB 1.587 34.160 32.500 0.122 0.000 1.167 211 K HN 0.088 nan 8.250 nan 0.000 0.431 212 R N 0.297 120.789 120.500 -0.014 0.000 2.091 212 R HA -0.118 4.228 4.340 0.009 0.000 0.238 212 R C 0.557 176.813 176.300 -0.074 0.000 1.136 212 R CA 1.129 57.202 56.100 -0.046 0.000 0.959 212 R CB -0.205 30.054 30.300 -0.069 0.000 0.856 212 R HN 0.254 nan 8.270 nan 0.000 0.437 213 L N 1.332 122.475 121.223 -0.134 0.000 2.272 213 L HA 0.159 4.505 4.340 0.009 0.000 0.289 213 L C 0.636 177.478 176.870 -0.047 0.000 1.032 213 L CA -0.033 54.674 54.840 -0.222 0.000 0.810 213 L CB 1.289 42.980 42.059 -0.614 0.000 1.205 213 L HN -0.003 nan 8.230 nan 0.000 0.422 214 N N 3.220 121.937 118.700 0.028 0.000 2.197 214 N HA -0.025 4.720 4.740 0.009 0.000 0.184 214 N C -0.375 175.353 175.510 0.364 0.000 1.030 214 N CA 0.820 53.989 53.050 0.198 0.000 0.851 214 N CB 0.268 38.877 38.487 0.204 0.000 1.003 214 N HN 0.808 nan 8.380 nan 0.000 0.430 215 H N -1.238 117.945 119.070 0.188 0.000 3.042 215 H HA 0.368 4.929 4.556 0.009 0.000 0.346 215 H C -1.810 173.595 175.328 0.129 0.000 1.294 215 H CA -0.876 55.336 56.048 0.274 0.000 1.141 215 H CB 0.897 30.880 29.762 0.368 0.000 1.872 215 H HN 0.046 nan 8.280 nan 0.000 0.541 216 L N 2.563 123.921 121.223 0.225 0.000 2.341 216 L HA 0.480 4.825 4.340 0.009 0.000 0.278 216 L C -0.714 176.191 176.870 0.058 0.000 1.005 216 L CA -0.651 54.213 54.840 0.040 0.000 0.818 216 L CB 1.674 43.789 42.059 0.093 0.000 1.259 216 L HN 0.724 nan 8.230 nan 0.000 0.418 217 M N 6.385 125.852 119.600 -0.221 0.000 2.180 217 M HA 0.472 4.958 4.480 0.009 0.000 0.350 217 M C -1.877 174.256 176.300 -0.278 0.000 1.125 217 M CA -0.445 54.647 55.300 -0.347 0.000 1.031 217 M CB 1.046 33.108 32.600 -0.898 0.000 1.623 217 M HN 0.647 nan 8.290 nan 0.000 0.451 218 L N 3.619 124.730 121.223 -0.187 0.000 2.365 218 L HA 0.549 4.895 4.340 0.009 0.000 0.273 218 L C -0.367 176.423 176.870 -0.134 0.000 1.000 218 L CA -0.583 54.157 54.840 -0.166 0.000 0.819 218 L CB 2.229 44.180 42.059 -0.180 0.000 1.284 218 L HN 0.677 nan 8.230 nan 0.000 0.418 219 E N 1.859 122.031 120.200 -0.047 0.000 2.165 219 E HA 0.356 4.711 4.350 0.009 0.000 0.266 219 E C -1.548 175.093 176.600 0.069 0.000 0.889 219 E CA -0.671 55.739 56.400 0.016 0.000 0.756 219 E CB 1.250 30.970 29.700 0.034 0.000 1.131 219 E HN 0.342 nan 8.360 nan 0.000 0.411 220 Y N 1.634 122.064 120.300 0.216 0.000 2.304 220 Y HA 0.025 4.579 4.550 0.008 0.000 0.327 220 Y C 2.028 178.090 175.900 0.271 0.000 1.209 220 Y CA 0.122 58.282 58.100 0.100 0.000 1.299 220 Y CB 1.381 39.886 38.460 0.075 0.000 1.249 220 Y HN 0.634 nan 8.280 nan 0.000 0.519 221 T N -2.166 112.624 114.554 0.394 0.000 2.904 221 T HA -0.067 4.289 4.350 0.009 0.000 0.267 221 T C 0.121 175.157 174.700 0.560 0.000 1.059 221 T CA 1.105 63.472 62.100 0.444 0.000 1.137 221 T CB -0.367 68.744 68.868 0.404 0.000 0.879 221 T HN 0.517 nan 8.240 nan 0.000 0.467 222 H N -0.264 118.929 119.070 0.205 0.000 2.489 222 H HA 0.508 5.070 4.556 0.010 0.000 0.343 222 H C 0.868 175.865 175.328 -0.552 0.000 1.086 222 H CA -0.830 55.152 56.048 -0.110 0.000 1.198 222 H CB 1.585 31.285 29.762 -0.104 0.000 1.490 222 H HN -0.001 nan 8.280 nan 0.000 0.504 223 M N 1.903 120.785 119.600 -1.197 0.000 2.202 223 M HA -0.199 4.286 4.480 0.009 0.000 0.262 223 M C 0.884 176.829 176.300 -0.592 0.000 1.063 223 M CA 1.856 56.353 55.300 -1.339 0.000 1.097 223 M CB 0.185 31.749 32.600 -1.727 0.000 1.382 223 M HN 0.646 nan 8.290 nan 0.000 0.413 224 E N 0.710 120.631 120.200 -0.465 0.000 2.110 224 E HA -0.191 4.164 4.350 0.009 0.000 0.193 224 E C 1.601 178.055 176.600 -0.243 0.000 0.988 224 E CA 1.593 57.749 56.400 -0.406 0.000 0.804 224 E CB -0.254 28.984 29.700 -0.769 0.000 0.745 224 E HN 0.573 nan 8.360 nan 0.000 0.458 225 D N -0.096 120.147 120.400 -0.263 0.000 2.149 225 D HA -0.104 4.542 4.640 0.009 0.000 0.201 225 D C 1.940 177.875 176.300 -0.609 0.000 0.972 225 D CA 0.474 54.222 54.000 -0.420 0.000 0.835 225 D CB -0.153 40.249 40.800 -0.663 0.000 0.966 225 D HN 0.102 nan 8.370 nan 0.000 0.476 226 L N 1.164 122.100 121.223 -0.478 0.000 2.017 226 L HA -0.021 4.324 4.340 0.009 0.000 0.208 226 L C 2.200 179.098 176.870 0.047 0.000 1.073 226 L CA 2.172 56.963 54.840 -0.082 0.000 0.745 226 L CB -0.978 41.181 42.059 0.167 0.000 0.894 226 L HN 0.031 nan 8.230 nan 0.000 0.432 227 G N -1.803 106.975 108.800 -0.037 0.000 2.418 227 G HA2 -0.378 3.588 3.960 0.009 0.000 0.217 227 G HA3 -0.378 3.588 3.960 0.009 0.000 0.217 227 G C 1.602 176.542 174.900 0.067 0.000 1.158 227 G CA 1.005 46.109 45.100 0.007 0.000 0.771 227 G HN 0.539 nan 8.290 nan 0.000 0.545 228 Y N 1.694 121.962 120.300 -0.054 0.000 2.181 228 Y HA -0.139 4.416 4.550 0.009 0.000 0.288 228 Y C 3.163 179.085 175.900 0.036 0.000 1.146 228 Y CA 2.187 60.275 58.100 -0.020 0.000 1.164 228 Y CB -0.337 38.106 38.460 -0.028 0.000 0.982 228 Y HN 0.197 nan 8.280 nan 0.000 0.515 229 T N -0.480 114.194 114.554 0.201 0.000 2.684 229 T HA -0.283 4.072 4.350 0.009 0.000 0.267 229 T C 1.810 176.721 174.700 0.352 0.000 1.036 229 T CA 1.797 64.086 62.100 0.314 0.000 1.148 229 T CB -0.644 68.481 68.868 0.428 0.000 0.863 229 T HN 0.589 nan 8.240 nan 0.000 0.436 230 H N 0.847 119.966 119.070 0.082 0.000 2.319 230 H HA -0.099 4.463 4.556 0.009 0.000 0.299 230 H C 2.309 177.509 175.328 -0.213 0.000 1.092 230 H CA 1.452 57.275 56.048 -0.374 0.000 1.302 230 H CB 0.091 29.544 29.762 -0.513 0.000 1.373 230 H HN 0.285 nan 8.280 nan 0.000 0.497 231 Q N 0.248 119.924 119.800 -0.206 0.000 2.124 231 Q HA -0.143 4.202 4.340 0.009 0.000 0.202 231 Q C 2.351 178.187 176.000 -0.272 0.000 0.977 231 Q CA 0.909 56.544 55.803 -0.281 0.000 0.850 231 Q CB -0.169 28.404 28.738 -0.275 0.000 0.901 231 Q HN 0.629 nan 8.270 nan 0.000 0.429 232 Q N -0.399 119.254 119.800 -0.244 0.000 2.084 232 Q HA -0.105 4.241 4.340 0.009 0.000 0.202 232 Q C 2.079 178.010 176.000 -0.115 0.000 0.978 232 Q CA 1.014 56.699 55.803 -0.197 0.000 0.844 232 Q CB -0.359 28.295 28.738 -0.140 0.000 0.898 232 Q HN 0.352 nan 8.270 nan 0.000 0.426 233 F N 0.291 120.156 119.950 -0.142 0.000 2.102 233 F HA -0.202 4.330 4.527 0.009 0.000 0.298 233 F C 2.530 178.232 175.800 -0.163 0.000 1.105 233 F CA 0.914 58.861 58.000 -0.087 0.000 1.239 233 F CB -0.773 38.232 39.000 0.008 0.000 0.991 233 F HN -0.154 nan 8.300 nan 0.000 0.474 234 V N 0.025 119.872 119.914 -0.112 0.000 2.261 234 V HA -0.316 3.809 4.120 0.009 0.000 0.246 234 V C 2.302 178.325 176.094 -0.117 0.000 1.047 234 V CA 1.946 64.149 62.300 -0.162 0.000 1.015 234 V CB -0.686 30.972 31.823 -0.274 0.000 0.642 234 V HN 0.264 nan 8.190 nan 0.000 0.446 235 K N 0.233 120.551 120.400 -0.136 0.000 2.063 235 K HA -0.138 4.187 4.320 0.009 0.000 0.208 235 K C 1.678 178.219 176.600 -0.097 0.000 1.048 235 K CA 1.490 57.707 56.287 -0.117 0.000 0.928 235 K CB -0.249 32.168 32.500 -0.139 0.000 0.713 235 K HN 0.460 nan 8.250 nan 0.000 0.442 236 N N 1.148 119.781 118.700 -0.110 0.000 2.383 236 N HA -0.032 4.714 4.740 0.009 0.000 0.192 236 N C -0.728 174.735 175.510 -0.080 0.000 1.141 236 N CA 0.330 53.317 53.050 -0.104 0.000 0.851 236 N CB 0.552 38.952 38.487 -0.146 0.000 0.976 236 N HN 0.180 nan 8.380 nan 0.000 0.465 237 E N 0.463 120.628 120.200 -0.058 0.000 2.440 237 E HA -0.200 4.156 4.350 0.009 0.000 0.246 237 E C -0.559 176.038 176.600 -0.005 0.000 1.165 237 E CA 0.316 56.701 56.400 -0.026 0.000 0.726 237 E CB -1.451 28.235 29.700 -0.023 0.000 1.271 237 E HN 0.468 nan 8.360 nan 0.000 0.397 238 I N 1.390 121.959 120.570 -0.002 0.000 2.441 238 I HA 0.056 4.231 4.170 0.009 0.000 0.287 238 I C 0.840 177.052 176.117 0.157 0.000 1.049 238 I CA -0.541 60.784 61.300 0.042 0.000 1.381 238 I CB 0.505 38.462 38.000 -0.073 0.000 1.409 238 I HN -0.067 nan 8.210 nan 0.000 0.523 239 D N 6.825 127.296 120.400 0.119 0.000 2.533 239 D HA 0.110 4.755 4.640 0.009 0.000 0.236 239 D C -0.103 176.256 176.300 0.098 0.000 1.137 239 D CA 0.767 54.821 54.000 0.090 0.000 0.867 239 D CB 0.643 41.476 40.800 0.055 0.000 1.170 239 D HN 0.268 nan 8.370 nan 0.000 0.474 240 I N 2.324 122.957 120.570 0.106 0.000 2.328 240 I HA 0.202 4.377 4.170 0.009 0.000 0.287 240 I C 1.158 177.324 176.117 0.081 0.000 1.012 240 I CA -0.536 60.848 61.300 0.141 0.000 1.195 240 I CB 1.724 39.828 38.000 0.173 0.000 1.350 240 I HN 0.400 nan 8.210 nan 0.000 0.464 241 A N 7.588 130.418 122.820 0.018 0.000 1.874 241 A HA 0.222 4.547 4.320 0.009 0.000 0.214 241 A C 0.803 178.428 177.584 0.068 0.000 1.189 241 A CA 0.985 53.034 52.037 0.020 0.000 0.615 241 A CB 0.103 19.074 19.000 -0.048 0.000 0.830 241 A HN 0.591 nan 8.150 nan 0.000 0.443 242 L N 0.384 121.674 121.223 0.111 0.000 2.381 242 L HA 0.332 4.678 4.340 0.009 0.000 0.274 242 L C -0.385 176.678 176.870 0.321 0.000 0.988 242 L CA -0.878 54.048 54.840 0.144 0.000 0.824 242 L CB 1.756 43.782 42.059 -0.055 0.000 1.263 242 L HN 0.250 nan 8.230 nan 0.000 0.410 243 Q N 1.210 121.170 119.800 0.266 0.000 2.407 243 Q HA 0.268 4.613 4.340 0.009 0.000 0.214 243 Q C -0.293 175.873 176.000 0.276 0.000 1.043 243 Q CA -0.758 55.200 55.803 0.258 0.000 0.983 243 Q CB 1.178 30.012 28.738 0.160 0.000 1.211 243 Q HN 0.398 nan 8.270 nan 0.000 0.564 244 L N 0.407 121.700 121.223 0.117 0.000 2.593 244 L HA 0.192 4.537 4.340 0.009 0.000 0.287 244 L C 0.362 177.165 176.870 -0.112 0.000 1.243 244 L CA 1.576 56.415 54.840 -0.001 0.000 0.890 244 L CB -0.066 41.877 42.059 -0.194 0.000 1.134 244 L HN 0.680 nan 8.230 nan 0.000 0.502 245 G N 4.698 113.251 108.800 -0.413 0.000 2.550 245 G HA2 0.505 4.470 3.960 0.009 0.000 0.293 245 G HA3 0.505 4.470 3.960 0.009 0.000 0.293 245 G C -1.770 172.592 174.900 -0.896 0.000 1.402 245 G CA -0.765 43.849 45.100 -0.811 0.000 0.784 245 G HN 0.553 nan 8.290 nan 0.000 0.482 246 I N 1.138 121.178 120.570 -0.885 0.000 2.466 246 I HA 0.311 4.486 4.170 0.009 0.000 0.289 246 I C -0.512 175.377 176.117 -0.381 0.000 1.026 246 I CA -1.002 59.955 61.300 -0.571 0.000 1.078 246 I CB 1.999 39.647 38.000 -0.587 0.000 1.249 246 I HN 0.388 nan 8.210 nan 0.000 0.429 247 H N 4.339 123.397 119.070 -0.020 0.000 2.764 247 H HA 0.170 4.731 4.556 0.008 0.000 0.341 247 H C 0.821 176.059 175.328 -0.150 0.000 1.072 247 H CA 0.044 56.104 56.048 0.020 0.000 1.444 247 H CB 1.594 31.408 29.762 0.086 0.000 1.458 247 H HN 0.801 nan 8.280 nan 0.000 0.572 248 A N 4.121 126.884 122.820 -0.096 0.000 1.930 248 A HA -0.234 4.092 4.320 0.009 0.000 0.217 248 A C 2.090 179.242 177.584 -0.720 0.000 1.175 248 A CA 1.504 53.197 52.037 -0.573 0.000 0.627 248 A CB -0.253 18.114 19.000 -1.055 0.000 0.815 248 A HN 0.832 nan 8.150 nan 0.000 0.443 249 N N 1.304 119.718 118.700 -0.478 0.000 2.092 249 N HA -0.142 4.603 4.740 0.009 0.000 0.189 249 N C 0.923 176.391 175.510 -0.070 0.000 1.040 249 N CA 1.842 54.761 53.050 -0.218 0.000 0.845 249 N CB -0.797 37.599 38.487 -0.150 0.000 1.017 249 N HN 0.517 nan 8.380 nan 0.000 0.426 250 D N -0.860 119.545 120.400 0.008 0.000 2.349 250 D HA 0.041 4.687 4.640 0.009 0.000 0.214 250 D C -0.098 176.204 176.300 0.003 0.000 1.063 250 D CA 0.040 54.064 54.000 0.040 0.000 0.847 250 D CB 0.085 40.948 40.800 0.105 0.000 0.933 250 D HN 0.103 nan 8.370 nan 0.000 0.513 251 K N -1.056 119.337 120.400 -0.011 0.000 3.274 251 K HA -0.167 4.158 4.320 0.009 0.000 0.300 251 K C 0.276 176.838 176.600 -0.063 0.000 1.230 251 K CA 0.932 57.180 56.287 -0.065 0.000 0.884 251 K CB -2.785 29.660 32.500 -0.092 0.000 1.242 251 K HN 0.488 nan 8.250 nan 0.000 0.467 252 A N 0.897 123.731 122.820 0.023 0.000 2.354 252 A HA 0.490 4.815 4.320 0.009 0.000 0.269 252 A C 0.200 177.793 177.584 0.015 0.000 1.109 252 A CA -0.546 51.502 52.037 0.019 0.000 0.800 252 A CB 0.506 19.578 19.000 0.119 0.000 1.045 252 A HN 0.256 nan 8.150 nan 0.000 0.489 253 L N 3.255 124.510 121.223 0.053 0.000 2.278 253 L HA 0.579 4.925 4.340 0.009 0.000 0.287 253 L C 0.488 177.443 176.870 0.142 0.000 1.072 253 L CA 0.962 55.858 54.840 0.093 0.000 0.819 253 L CB 0.550 42.759 42.059 0.251 0.000 1.176 253 L HN 0.923 nan 8.230 nan 0.000 0.435 254 T N 1.964 116.581 114.554 0.106 0.000 2.843 254 T HA 0.752 5.107 4.350 0.009 0.000 0.302 254 T C -0.649 174.207 174.700 0.260 0.000 1.232 254 T CA -0.644 61.533 62.100 0.129 0.000 1.009 254 T CB 1.347 70.215 68.868 0.001 0.000 1.254 254 T HN 0.495 nan 8.240 nan 0.000 0.504 255 F N -0.654 119.286 119.950 -0.017 0.000 2.675 255 F HA 0.873 5.405 4.527 0.008 0.000 0.324 255 F C -2.255 173.482 175.800 -0.105 0.000 1.106 255 F CA -1.784 56.256 58.000 0.066 0.000 0.970 255 F CB 1.284 40.322 39.000 0.063 0.000 1.385 255 F HN 0.582 nan 8.300 nan 0.000 0.489 256 Y N 0.794 121.051 120.300 -0.071 0.000 2.331 256 Y HA 0.703 5.258 4.550 0.010 0.000 0.334 256 Y C 0.314 176.147 175.900 -0.112 0.000 0.960 256 Y CA -1.229 56.737 58.100 -0.223 0.000 1.130 256 Y CB 1.890 40.260 38.460 -0.149 0.000 1.164 256 Y HN 0.992 nan 8.280 nan 0.000 0.458 257 G N 0.928 109.652 108.800 -0.128 0.000 2.498 257 G HA2 0.672 4.637 3.960 0.009 0.000 0.312 257 G HA3 0.672 4.637 3.960 0.009 0.000 0.312 257 G C -1.023 173.949 174.900 0.120 0.000 1.230 257 G CA -1.033 44.081 45.100 0.024 0.000 0.968 257 G HN 0.806 nan 8.290 nan 0.000 0.481 258 A N 0.608 123.473 122.820 0.074 0.000 2.462 258 A HA 0.595 4.921 4.320 0.009 0.000 0.243 258 A C 1.063 178.599 177.584 -0.080 0.000 1.076 258 A CA 0.569 52.557 52.037 -0.082 0.000 0.773 258 A CB -0.048 18.863 19.000 -0.148 0.000 1.010 258 A HN 1.450 nan 8.150 nan 0.000 0.493 259 T N -0.283 114.032 114.554 -0.399 0.000 2.936 259 T HA 0.559 4.914 4.350 0.009 0.000 0.282 259 T C -2.074 172.050 174.700 -0.961 0.000 1.003 259 T CA -1.673 59.772 62.100 -1.091 0.000 1.005 259 T CB 1.125 69.280 68.868 -1.189 0.000 1.097 259 T HN 0.282 nan 8.240 nan 0.000 0.532 260 P HA 0.041 nan 4.420 nan 0.000 0.223 260 P C 1.179 178.309 177.300 -0.283 0.000 1.144 260 P CA 0.646 63.316 63.100 -0.716 0.000 0.783 260 P CB 0.015 31.176 31.700 -0.899 0.000 0.771 261 S N -2.118 113.452 115.700 -0.216 0.000 2.593 261 S HA 0.267 4.743 4.470 0.009 0.000 0.217 261 S C 1.731 176.282 174.600 -0.082 0.000 0.966 261 S CA 0.717 58.898 58.200 -0.032 0.000 0.914 261 S CB -0.406 62.845 63.200 0.085 0.000 0.776 261 S HN 0.334 nan 8.310 nan 0.000 0.523 262 G N 1.581 110.293 108.800 -0.145 0.000 2.299 262 G HA2 -0.230 3.735 3.960 0.009 0.000 0.237 262 G HA3 -0.230 3.735 3.960 0.009 0.000 0.237 262 G C 0.227 175.268 174.900 0.236 0.000 1.027 262 G CA 0.047 45.200 45.100 0.087 0.000 0.619 262 G HN 0.559 nan 8.290 nan 0.000 0.513 263 W N 0.901 122.335 121.300 0.223 0.000 2.086 263 W HA 0.714 5.379 4.660 0.008 0.000 0.355 263 W C 0.033 176.689 176.519 0.229 0.000 1.313 263 W CA -0.977 56.507 57.345 0.231 0.000 1.358 263 W CB 0.130 29.705 29.460 0.190 0.000 1.166 263 W HN 0.130 nan 8.180 nan 0.000 0.630 264 L N 2.110 123.710 121.223 0.628 0.000 2.343 264 L HA 0.394 4.739 4.340 0.009 0.000 0.275 264 L C -0.106 177.082 176.870 0.531 0.000 1.056 264 L CA -1.111 53.977 54.840 0.413 0.000 0.804 264 L CB 1.248 43.530 42.059 0.372 0.000 1.203 264 L HN 0.320 nan 8.230 nan 0.000 0.440 265 I N 1.877 122.626 120.570 0.299 0.000 2.392 265 I HA 0.186 4.361 4.170 0.009 0.000 0.295 265 I C -0.063 176.004 176.117 -0.084 0.000 0.985 265 I CA 0.205 61.653 61.300 0.247 0.000 1.221 265 I CB 1.452 39.636 38.000 0.307 0.000 1.366 265 I HN 0.614 nan 8.210 nan 0.000 0.467 266 E N 8.539 128.634 120.200 -0.176 0.000 2.376 266 E HA 0.425 4.781 4.350 0.009 0.000 0.236 266 E C -2.556 173.788 176.600 -0.426 0.000 0.962 266 E CA -2.173 53.897 56.400 -0.550 0.000 0.768 266 E CB 0.771 30.046 29.700 -0.708 0.000 1.236 266 E HN 0.338 nan 8.360 nan 0.000 0.431 267 P HA 0.253 nan 4.420 nan 0.000 0.275 267 P C -0.345 176.903 177.300 -0.087 0.000 1.227 267 P CA -0.102 62.867 63.100 -0.218 0.000 0.781 267 P CB 1.510 33.157 31.700 -0.089 0.000 0.906 268 G N 0.751 109.606 108.800 0.092 0.000 2.687 268 G HA2 0.602 4.568 3.960 0.009 0.000 0.291 268 G HA3 0.602 4.568 3.960 0.009 0.000 0.291 268 G C -2.622 172.501 174.900 0.371 0.000 1.420 268 G CA -0.608 44.608 45.100 0.192 0.000 0.796 268 G HN 0.511 nan 8.290 nan 0.000 0.485 269 W N 0.321 121.693 121.300 0.119 0.000 3.479 269 W HA 0.677 5.341 4.660 0.007 0.000 0.304 269 W C 0.283 176.842 176.519 0.068 0.000 1.243 269 W CA -0.740 56.675 57.345 0.116 0.000 1.202 269 W CB 1.207 30.744 29.460 0.129 0.000 1.346 269 W HN 0.885 nan 8.180 nan 0.000 0.539 270 R N 3.014 122.964 120.500 -0.917 0.000 3.305 270 R HA -0.118 4.228 4.340 0.009 0.000 0.268 270 R C 0.049 176.099 176.300 -0.416 0.000 1.087 270 R CA 0.787 56.295 56.100 -0.987 0.000 0.725 270 R CB -1.467 27.917 30.300 -1.527 0.000 1.233 270 R HN 0.999 nan 8.270 nan 0.000 0.416 271 G N 0.694 109.352 108.800 -0.236 0.000 2.406 271 G HA2 0.501 4.466 3.960 0.009 0.000 0.251 271 G HA3 0.501 4.466 3.960 0.009 0.000 0.251 271 G C 0.333 175.159 174.900 -0.124 0.000 1.271 271 G CA 0.232 45.261 45.100 -0.119 0.000 0.859 271 G HN 0.489 nan 8.290 nan 0.000 0.540 272 A N 2.264 125.029 122.820 -0.092 0.000 2.271 272 A HA 0.707 5.033 4.320 0.009 0.000 0.288 272 A C 0.895 178.439 177.584 -0.067 0.000 1.094 272 A CA -0.366 51.620 52.037 -0.084 0.000 0.828 272 A CB 0.418 19.374 19.000 -0.073 0.000 1.091 272 A HN 0.692 nan 8.150 nan 0.000 0.493 273 T N 1.903 116.418 114.554 -0.066 0.000 2.916 273 T HA 0.420 4.775 4.350 0.009 0.000 0.303 273 T C 0.790 175.435 174.700 -0.092 0.000 1.025 273 T CA 0.553 62.612 62.100 -0.068 0.000 1.142 273 T CB 0.437 69.270 68.868 -0.058 0.000 0.947 273 T HN 1.091 nan 8.240 nan 0.000 0.544 274 A N 3.594 126.334 122.820 -0.134 0.000 2.555 274 A HA 0.421 4.746 4.320 0.009 0.000 0.233 274 A C 0.456 177.870 177.584 -0.283 0.000 1.060 274 A CA -0.259 51.613 52.037 -0.275 0.000 0.759 274 A CB -0.477 18.237 19.000 -0.477 0.000 0.995 274 A HN 0.914 nan 8.150 nan 0.000 0.506 275 I N -1.611 118.784 120.570 -0.291 0.000 2.569 275 I HA 0.482 4.657 4.170 0.009 0.000 0.296 275 I C -0.461 175.600 176.117 -0.093 0.000 1.028 275 I CA -0.856 60.351 61.300 -0.155 0.000 1.082 275 I CB 2.088 40.053 38.000 -0.057 0.000 1.264 275 I HN 0.441 nan 8.210 nan 0.000 0.429 276 D N 2.861 123.275 120.400 0.023 0.000 2.277 276 D HA -0.023 4.623 4.640 0.009 0.000 0.208 276 D C -0.032 176.336 176.300 0.114 0.000 0.962 276 D CA 1.178 55.273 54.000 0.157 0.000 0.865 276 D CB 0.210 41.088 40.800 0.130 0.000 0.939 276 D HN 0.624 nan 8.370 nan 0.000 0.510 277 E N 0.682 120.918 120.200 0.059 0.000 2.180 277 E HA 0.407 4.762 4.350 0.009 0.000 0.283 277 E C -0.279 176.343 176.600 0.037 0.000 1.061 277 E CA -0.226 56.198 56.400 0.040 0.000 0.861 277 E CB 1.046 30.756 29.700 0.016 0.000 1.056 277 E HN 0.022 nan 8.360 nan 0.000 0.407 278 A N 4.618 127.462 122.820 0.041 0.000 2.492 278 A HA 0.309 4.634 4.320 0.009 0.000 0.254 278 A C 0.198 177.769 177.584 -0.021 0.000 1.091 278 A CA -0.214 51.840 52.037 0.028 0.000 0.768 278 A CB 0.033 19.056 19.000 0.038 0.000 1.028 278 A HN 0.696 nan 8.150 nan 0.000 0.498 279 E N 1.407 121.556 120.200 -0.085 0.000 2.433 279 E HA 0.729 5.084 4.350 0.009 0.000 0.273 279 E C -1.322 175.053 176.600 -0.376 0.000 0.950 279 E CA -0.779 55.495 56.400 -0.211 0.000 0.796 279 E CB 1.450 30.988 29.700 -0.271 0.000 1.330 279 E HN 0.815 nan 8.360 nan 0.000 0.455 280 Y N -0.953 118.932 120.300 -0.690 0.000 2.609 280 Y HA 0.708 5.264 4.550 0.009 0.000 0.342 280 Y C -1.858 173.420 175.900 -1.036 0.000 1.058 280 Y CA -1.190 56.404 58.100 -0.843 0.000 1.055 280 Y CB 1.317 39.559 38.460 -0.362 0.000 1.292 280 Y HN 0.577 nan 8.280 nan 0.000 0.476 281 Y N 0.101 120.208 120.300 -0.322 0.000 2.605 281 Y HA 0.516 5.071 4.550 0.008 0.000 0.343 281 Y C 0.435 176.285 175.900 -0.083 0.000 1.036 281 Y CA -1.129 56.754 58.100 -0.362 0.000 1.065 281 Y CB 2.018 40.177 38.460 -0.503 0.000 1.288 281 Y HN 0.562 nan 8.280 nan 0.000 0.481 282 V N -1.924 118.074 119.914 0.141 0.000 3.578 282 V HA 0.832 4.958 4.120 0.009 0.000 0.290 282 V C 0.289 176.530 176.094 0.245 0.000 1.376 282 V CA 0.671 63.096 62.300 0.208 0.000 1.083 282 V CB -0.051 31.862 31.823 0.151 0.000 0.911 282 V HN 1.013 nan 8.190 nan 0.000 0.433 283 G N -1.048 107.919 108.800 0.279 0.000 2.356 283 G HA2 0.400 4.365 3.960 0.009 0.000 0.294 283 G HA3 0.400 4.365 3.960 0.009 0.000 0.294 283 G C -2.035 173.031 174.900 0.277 0.000 1.423 283 G CA -0.528 44.747 45.100 0.292 0.000 0.806 283 G HN 0.041 nan 8.290 nan 0.000 0.527 284 D N -0.786 119.761 120.400 0.245 0.000 2.398 284 D HA 0.346 4.992 4.640 0.009 0.000 0.247 284 D C 1.939 178.230 176.300 -0.016 0.000 1.227 284 D CA -0.586 53.499 54.000 0.141 0.000 0.980 284 D CB 1.120 42.032 40.800 0.188 0.000 1.106 284 D HN 0.239 nan 8.370 nan 0.000 0.493 285 I N -0.494 119.966 120.570 -0.184 0.000 2.226 285 I HA -0.126 4.050 4.170 0.009 0.000 0.245 285 I C 0.477 176.522 176.117 -0.120 0.000 1.100 285 I CA 1.252 62.412 61.300 -0.234 0.000 1.374 285 I CB -0.230 37.518 38.000 -0.421 0.000 1.057 285 I HN 0.320 nan 8.210 nan 0.000 0.413 286 F N -2.005 117.921 119.950 -0.039 0.000 3.032 286 F HA 0.572 5.104 4.527 0.008 0.000 0.331 286 F C -0.053 175.683 175.800 -0.107 0.000 1.125 286 F CA -0.895 57.080 58.000 -0.042 0.000 0.873 286 F CB -0.347 38.628 39.000 -0.041 0.000 1.374 286 F HN 0.079 nan 8.300 nan 0.000 0.452 287 G N 0.083 109.049 108.800 0.276 0.000 2.598 287 G HA2 -0.009 3.956 3.960 0.009 0.000 0.244 287 G HA3 -0.009 3.956 3.960 0.009 0.000 0.244 287 G C -0.204 174.724 174.900 0.048 0.000 1.302 287 G CA 0.930 46.093 45.100 0.105 0.000 0.903 287 G HN 2.214 nan 8.290 nan 0.000 0.575 288 H N -1.181 117.934 119.070 0.075 0.000 2.791 288 H HA -0.103 4.458 4.556 0.009 0.000 0.302 288 H C 1.444 176.803 175.328 0.050 0.000 1.198 288 H CA 0.915 57.001 56.048 0.063 0.000 1.145 288 H CB -1.394 28.385 29.762 0.028 0.000 1.385 288 H HN 1.547 nan 8.280 nan 0.000 0.409 289 G N 0.058 108.956 108.800 0.164 0.000 2.539 289 G HA2 0.412 4.377 3.960 0.009 0.000 0.258 289 G HA3 0.412 4.377 3.960 0.009 0.000 0.258 289 G C 0.186 175.148 174.900 0.102 0.000 1.202 289 G CA -0.375 44.794 45.100 0.114 0.000 0.851 289 G HN 0.182 nan 8.290 nan 0.000 0.556 290 V N 0.860 120.821 119.914 0.078 0.000 2.555 290 V HA 0.165 4.290 4.120 0.009 0.000 0.286 290 V C 0.925 177.068 176.094 0.081 0.000 1.044 290 V CA 0.330 62.673 62.300 0.072 0.000 1.026 290 V CB 1.127 32.987 31.823 0.062 0.000 0.981 290 V HN 1.069 nan 8.190 nan 0.000 0.480 291 E N 3.936 124.191 120.200 0.092 0.000 2.645 291 E HA 0.428 4.783 4.350 0.009 0.000 0.198 291 E C 0.831 177.492 176.600 0.101 0.000 1.091 291 E CA 0.223 56.677 56.400 0.090 0.000 1.096 291 E CB 0.537 30.293 29.700 0.093 0.000 2.013 291 E HN 0.747 nan 8.360 nan 0.000 0.537 292 A N 1.883 124.776 122.820 0.122 0.000 2.454 292 A HA 0.316 4.641 4.320 0.009 0.000 0.260 292 A C 0.285 178.009 177.584 0.233 0.000 1.106 292 A CA 0.120 52.262 52.037 0.176 0.000 0.780 292 A CB 0.001 19.124 19.000 0.205 0.000 1.044 292 A HN 0.420 nan 8.150 nan 0.000 0.498 293 T N -0.296 114.373 114.554 0.191 0.000 2.902 293 T HA 0.593 4.949 4.350 0.009 0.000 0.280 293 T C 1.004 175.780 174.700 0.127 0.000 0.992 293 T CA 0.206 62.397 62.100 0.152 0.000 1.015 293 T CB 1.347 70.263 68.868 0.080 0.000 1.044 293 T HN 2.329 nan 8.240 nan 0.000 0.520 294 G N -0.024 108.801 108.800 0.042 0.000 2.132 294 G HA2 -0.171 3.795 3.960 0.009 0.000 0.228 294 G HA3 -0.171 3.795 3.960 0.009 0.000 0.228 294 G C -0.309 174.398 174.900 -0.322 0.000 1.000 294 G CA 0.030 45.053 45.100 -0.127 0.000 0.693 294 G HN 0.807 nan 8.290 nan 0.000 0.515 295 Y N -1.124 119.208 120.300 0.052 0.000 2.654 295 Y HA 0.551 5.107 4.550 0.009 0.000 0.327 295 Y C 1.909 177.850 175.900 0.068 0.000 1.122 295 Y CA 0.131 58.273 58.100 0.070 0.000 1.227 295 Y CB 0.688 39.198 38.460 0.083 0.000 1.370 295 Y HN 0.039 nan 8.280 nan 0.000 0.528 296 G N 0.333 109.305 108.800 0.285 0.000 2.485 296 G HA2 -0.127 3.838 3.960 0.009 0.000 0.221 296 G HA3 -0.127 3.838 3.960 0.009 0.000 0.221 296 G C 0.105 175.081 174.900 0.128 0.000 1.115 296 G CA 0.708 45.922 45.100 0.191 0.000 0.751 296 G HN 0.321 nan 8.290 nan 0.000 0.567 297 L N 0.931 122.221 121.223 0.111 0.000 2.318 297 L HA 0.396 4.742 4.340 0.009 0.000 0.277 297 L C -0.347 176.545 176.870 0.037 0.000 1.008 297 L CA -0.512 54.335 54.840 0.011 0.000 0.846 297 L CB 2.012 43.980 42.059 -0.153 0.000 1.220 297 L HN -0.057 nan 8.230 nan 0.000 0.423 298 D N 1.645 122.069 120.400 0.040 0.000 2.398 298 D HA 0.137 4.782 4.640 0.009 0.000 0.210 298 D C 0.170 176.492 176.300 0.035 0.000 1.094 298 D CA 0.504 54.536 54.000 0.052 0.000 0.839 298 D CB 1.708 42.539 40.800 0.052 0.000 0.963 298 D HN 0.161 nan 8.370 nan 0.000 0.506 299 V N 2.167 122.090 119.914 0.016 0.000 2.604 299 V HA 0.149 4.275 4.120 0.009 0.000 0.305 299 V C 0.220 176.321 176.094 0.010 0.000 1.043 299 V CA -1.201 61.111 62.300 0.021 0.000 0.888 299 V CB 2.461 34.299 31.823 0.026 0.000 0.995 299 V HN 0.016 nan 8.190 nan 0.000 0.429 300 K N 4.113 124.533 120.400 0.034 0.000 2.355 300 K HA 0.337 4.662 4.320 0.009 0.000 0.270 300 K C 0.053 176.687 176.600 0.056 0.000 1.003 300 K CA -0.147 56.169 56.287 0.049 0.000 0.957 300 K CB 0.836 33.377 32.500 0.068 0.000 0.939 300 K HN 0.572 nan 8.250 nan 0.000 0.482 301 L N 1.040 122.308 121.223 0.076 0.000 2.585 301 L HA 0.049 4.394 4.340 0.009 0.000 0.226 301 L C 0.625 177.585 176.870 0.149 0.000 1.113 301 L CA -0.121 54.775 54.840 0.094 0.000 0.876 301 L CB 0.068 42.172 42.059 0.075 0.000 1.072 301 L HN 0.961 nan 8.230 nan 0.000 0.468 302 S N 0.000 115.783 115.700 0.138 0.000 2.498 302 S HA 0.000 4.475 4.470 0.009 0.000 0.327 302 S CA 0.000 58.281 58.200 0.134 0.000 1.107 302 S CB 0.000 63.277 63.200 0.129 0.000 0.593 302 S HN 0.000 nan 8.310 nan 0.000 0.517