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 2f1c_1_X DATA FIRST_RESID 4 DATA SEQUENCE NDWHFNIGAM YEIENVXXXX XXXXGLAEPS VYFNAANGPW RIALAYYQEG DATA SEQUENCE PVDYSXXKRG TWFDRPELEV HYQFLENDDF SFGLTGGFRN YGYHYVDEPG DATA SEQUENCE KDTANMQRWK IAPDWDVKLT DDLRFNGWLS MYKFANDLNT TGYADTRVET DATA SEQUENCE ETGLQYTFNE TVALRVNYYL ERGFNMDDSR NNGEFSTQEI RAYLPLTLGN DATA SEQUENCE HSVTPYTRIG LDRWSNXXXX XXXXXXXXDF NRVGLFYGYD FQNGLSVSLE DATA SEQUENCE YAFEWQDXXX XXXDKFHYAG VGVNYSFHHH 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 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.336 175.510 -0.290 0.000 1.280 4 N CA 0.000 52.876 53.050 -0.290 0.000 0.885 4 N CB 0.000 38.343 38.487 -0.240 0.000 1.341 5 D N 0.614 120.887 120.400 -0.211 0.000 2.390 5 D HA 0.173 4.819 4.640 0.009 0.000 0.249 5 D C -0.575 175.719 176.300 -0.011 0.000 1.144 5 D CA 0.724 54.732 54.000 0.014 0.000 0.880 5 D CB 0.456 41.260 40.800 0.007 0.000 1.182 5 D HN 0.207 nan 8.370 nan 0.000 0.451 6 W N 1.897 123.284 121.300 0.145 0.000 2.342 6 W HA 0.179 4.844 4.660 0.009 0.000 0.310 6 W C 0.170 176.495 176.519 -0.323 0.000 1.128 6 W CA -0.711 56.550 57.345 -0.139 0.000 1.322 6 W CB 0.554 29.956 29.460 -0.098 0.000 1.251 6 W HN 0.379 nan 8.180 nan 0.000 0.439 7 H N 4.510 123.404 119.070 -0.293 0.000 2.519 7 H HA 0.422 4.983 4.556 0.010 0.000 0.316 7 H C -1.299 173.633 175.328 -0.660 0.000 1.065 7 H CA -1.105 54.695 56.048 -0.413 0.000 1.264 7 H CB 0.278 29.895 29.762 -0.242 0.000 1.413 7 H HN 0.242 nan 8.280 nan 0.000 0.465 8 F N 3.285 122.771 119.950 -0.773 0.000 2.507 8 F HA 0.457 4.989 4.527 0.009 0.000 0.327 8 F C 0.208 175.374 175.800 -1.058 0.000 1.068 8 F CA -0.827 56.548 58.000 -1.042 0.000 0.965 8 F CB 1.585 39.830 39.000 -1.257 0.000 1.192 8 F HN 0.487 nan 8.300 nan 0.000 0.476 9 N N 1.965 120.360 118.700 -0.508 0.000 2.264 9 N HA 0.637 5.382 4.740 0.009 0.000 0.288 9 N C -1.706 173.850 175.510 0.077 0.000 1.094 9 N CA -0.468 52.513 53.050 -0.115 0.000 0.817 9 N CB 3.019 41.447 38.487 -0.099 0.000 1.604 9 N HN 0.533 nan 8.380 nan 0.000 0.473 10 I N -2.065 118.669 120.570 0.274 0.000 2.769 10 I HA 0.945 5.120 4.170 0.009 0.000 0.298 10 I C 0.173 176.210 176.117 -0.133 0.000 1.128 10 I CA -0.725 60.668 61.300 0.154 0.000 1.031 10 I CB 2.093 40.305 38.000 0.353 0.000 1.235 10 I HN 0.521 nan 8.210 nan 0.000 0.423 11 G N 2.204 110.588 108.800 -0.694 0.000 2.559 11 G HA2 0.942 4.907 3.960 0.009 0.000 0.291 11 G HA3 0.942 4.907 3.960 0.009 0.000 0.291 11 G C -2.181 172.403 174.900 -0.527 0.000 1.424 11 G CA -0.360 44.363 45.100 -0.628 0.000 0.786 11 G HN 1.254 nan 8.290 nan 0.000 0.485 12 A N -0.386 122.394 122.820 -0.067 0.000 2.572 12 A HA 0.904 5.229 4.320 0.009 0.000 0.295 12 A C -0.892 176.821 177.584 0.215 0.000 1.072 12 A CA -0.498 51.586 52.037 0.079 0.000 0.691 12 A CB 1.750 20.779 19.000 0.047 0.000 1.291 12 A HN 0.805 nan 8.150 nan 0.000 0.404 13 M N 0.665 120.405 119.600 0.234 0.000 2.531 13 M HA 0.482 4.968 4.480 0.009 0.000 0.286 13 M C -2.002 174.434 176.300 0.226 0.000 1.232 13 M CA -0.384 55.059 55.300 0.239 0.000 0.877 13 M CB 2.814 35.568 32.600 0.257 0.000 1.726 13 M HN 0.784 nan 8.290 nan 0.000 0.463 14 Y N 1.305 121.642 120.300 0.062 0.000 2.332 14 Y HA 0.430 4.986 4.550 0.009 0.000 0.325 14 Y C -1.355 174.536 175.900 -0.016 0.000 1.054 14 Y CA -0.420 57.684 58.100 0.006 0.000 1.119 14 Y CB 1.412 39.862 38.460 -0.016 0.000 1.168 14 Y HN 0.595 nan 8.280 nan 0.000 0.439 15 E N 6.091 126.060 120.200 -0.386 0.000 2.256 15 E HA 0.583 4.939 4.350 0.009 0.000 0.267 15 E C -1.345 175.040 176.600 -0.359 0.000 0.892 15 E CA -1.085 55.148 56.400 -0.279 0.000 0.775 15 E CB 2.668 32.354 29.700 -0.023 0.000 1.207 15 E HN 0.354 nan 8.360 nan 0.000 0.420 16 I N 2.061 122.466 120.570 -0.276 0.000 2.447 16 I HA 0.227 4.403 4.170 0.009 0.000 0.287 16 I C -0.673 175.417 176.117 -0.045 0.000 1.023 16 I CA -0.536 60.685 61.300 -0.132 0.000 1.083 16 I CB 1.597 39.575 38.000 -0.037 0.000 1.245 16 I HN 0.587 nan 8.210 nan 0.000 0.434 17 E N 5.567 125.805 120.200 0.062 0.000 2.186 17 E HA 0.365 4.721 4.350 0.009 0.000 0.255 17 E C -0.893 175.806 176.600 0.164 0.000 0.881 17 E CA -0.673 55.831 56.400 0.174 0.000 0.752 17 E CB 1.568 31.389 29.700 0.201 0.000 1.176 17 E HN 0.623 nan 8.360 nan 0.000 0.421 18 N N 0.705 119.539 118.700 0.224 0.000 2.249 18 N HA 0.398 5.143 4.740 0.009 0.000 0.296 18 N C -0.952 174.747 175.510 0.315 0.000 1.051 18 N CA -0.830 52.355 53.050 0.225 0.000 0.815 18 N CB 1.843 40.445 38.487 0.193 0.000 1.487 18 N HN 0.219 nan 8.380 nan 0.000 0.475 29 L N 1.959 123.223 121.223 0.069 0.000 2.317 29 L HA 0.846 5.191 4.340 0.009 0.000 0.281 29 L C 0.070 176.914 176.870 -0.044 0.000 1.024 29 L CA -0.757 54.098 54.840 0.026 0.000 0.810 29 L CB 1.012 43.097 42.059 0.044 0.000 1.240 29 L HN 0.443 nan 8.230 nan 0.000 0.427 30 A N 3.181 125.934 122.820 -0.112 0.000 2.318 30 A HA 0.738 5.064 4.320 0.009 0.000 0.324 30 A C -0.378 176.957 177.584 -0.414 0.000 1.170 30 A CA -0.455 51.437 52.037 -0.241 0.000 0.810 30 A CB 0.750 19.692 19.000 -0.097 0.000 1.198 30 A HN 0.778 nan 8.150 nan 0.000 0.484 31 E N 3.422 123.231 120.200 -0.651 0.000 2.731 31 E HA 0.272 4.628 4.350 0.009 0.000 0.248 31 E C -2.859 173.336 176.600 -0.676 0.000 1.084 31 E CA -1.559 54.444 56.400 -0.660 0.000 0.776 31 E CB 2.225 31.659 29.700 -0.443 0.000 1.404 31 E HN 0.539 nan 8.360 nan 0.000 0.395 32 P HA 0.207 nan 4.420 nan 0.000 0.281 32 P C -0.578 176.626 177.300 -0.159 0.000 1.249 32 P CA -0.383 62.611 63.100 -0.177 0.000 0.810 32 P CB 1.593 33.328 31.700 0.059 0.000 1.008 33 S N 0.160 115.881 115.700 0.036 0.000 2.567 33 S HA 0.694 5.170 4.470 0.009 0.000 0.270 33 S C -0.651 174.067 174.600 0.196 0.000 1.152 33 S CA -0.688 57.586 58.200 0.123 0.000 0.835 33 S CB 1.078 64.414 63.200 0.227 0.000 1.115 33 S HN 0.506 nan 8.310 nan 0.000 0.459 34 V N -1.208 118.845 119.914 0.232 0.000 3.181 34 V HA 1.027 5.153 4.120 0.009 0.000 0.308 34 V C -1.342 174.907 176.094 0.258 0.000 1.214 34 V CA -1.084 61.309 62.300 0.154 0.000 1.053 34 V CB 0.934 32.805 31.823 0.080 0.000 1.069 34 V HN 1.835 nan 8.190 nan 0.000 0.441 35 Y N 0.191 120.594 120.300 0.172 0.000 2.677 35 Y HA 0.872 5.427 4.550 0.009 0.000 0.334 35 Y C -1.719 174.335 175.900 0.257 0.000 1.196 35 Y CA -1.912 56.298 58.100 0.184 0.000 1.059 35 Y CB 1.573 40.108 38.460 0.125 0.000 1.315 35 Y HN 0.991 nan 8.280 nan 0.000 0.455 36 F N 2.941 123.034 119.950 0.240 0.000 2.604 36 F HA 0.598 5.130 4.527 0.010 0.000 0.316 36 F C -2.101 173.824 175.800 0.209 0.000 1.136 36 F CA -0.593 57.508 58.000 0.169 0.000 0.989 36 F CB 1.730 40.782 39.000 0.086 0.000 1.258 36 F HN 0.870 nan 8.300 nan 0.000 0.451 37 N N 4.363 122.708 118.700 -0.591 0.000 2.284 37 N HA 0.811 5.556 4.740 0.009 0.000 0.289 37 N C -2.111 173.026 175.510 -0.621 0.000 1.179 37 N CA -0.943 51.858 53.050 -0.415 0.000 0.774 37 N CB 2.434 40.822 38.487 -0.165 0.000 1.548 37 N HN 0.783 nan 8.380 nan 0.000 0.473 38 A N 0.282 122.937 122.820 -0.275 0.000 2.393 38 A HA 0.860 5.186 4.320 0.009 0.000 0.306 38 A C -1.279 176.294 177.584 -0.017 0.000 1.050 38 A CA -0.650 51.284 52.037 -0.173 0.000 0.724 38 A CB 1.658 20.752 19.000 0.156 0.000 1.248 38 A HN 0.964 nan 8.150 nan 0.000 0.424 39 A N 1.632 124.389 122.820 -0.105 0.000 2.414 39 A HA 0.827 5.152 4.320 0.009 0.000 0.306 39 A C -0.879 176.523 177.584 -0.304 0.000 1.054 39 A CA -0.635 51.340 52.037 -0.104 0.000 0.724 39 A CB 1.369 20.323 19.000 -0.076 0.000 1.267 39 A HN 1.118 nan 8.150 nan 0.000 0.418 40 N N 0.656 119.116 118.700 -0.400 0.000 2.572 40 N HA 0.511 5.257 4.740 0.009 0.000 0.287 40 N C 0.321 175.660 175.510 -0.284 0.000 1.136 40 N CA 1.131 53.806 53.050 -0.625 0.000 0.900 40 N CB 1.325 38.991 38.487 -1.370 0.000 1.484 40 N HN 1.881 nan 8.380 nan 0.000 0.526 41 G N 4.042 112.701 108.800 -0.235 0.000 2.583 41 G HA2 -0.284 3.682 3.960 0.009 0.000 0.292 41 G HA3 -0.284 3.682 3.960 0.009 0.000 0.292 41 G C -1.434 173.345 174.900 -0.202 0.000 1.203 41 G CA 0.197 45.192 45.100 -0.176 0.000 0.987 41 G HN 0.566 nan 8.290 nan 0.000 0.554 42 P HA 0.131 nan 4.420 nan 0.000 0.241 42 P C 0.024 176.991 177.300 -0.555 0.000 1.191 42 P CA 0.755 63.503 63.100 -0.587 0.000 0.771 42 P CB 0.082 31.175 31.700 -1.012 0.000 0.929 43 W N 0.884 122.078 121.300 -0.177 0.000 2.449 43 W HA 0.528 5.193 4.660 0.009 0.000 0.331 43 W C 0.862 177.350 176.519 -0.052 0.000 1.119 43 W CA -0.496 56.819 57.345 -0.051 0.000 1.240 43 W CB 1.185 30.638 29.460 -0.012 0.000 1.251 43 W HN -0.307 nan 8.180 nan 0.000 0.576 44 R N 2.850 123.533 120.500 0.304 0.000 2.564 44 R HA 0.532 4.878 4.340 0.009 0.000 0.284 44 R C -1.561 174.866 176.300 0.212 0.000 1.031 44 R CA -0.776 55.427 56.100 0.173 0.000 0.904 44 R CB 1.667 32.019 30.300 0.086 0.000 1.199 44 R HN 0.606 nan 8.270 nan 0.000 0.443 45 I N 2.391 123.058 120.570 0.162 0.000 2.465 45 I HA 0.547 4.722 4.170 0.009 0.000 0.291 45 I C -0.383 175.803 176.117 0.114 0.000 1.014 45 I CA -0.796 60.603 61.300 0.166 0.000 1.093 45 I CB 2.147 40.263 38.000 0.193 0.000 1.267 45 I HN 0.578 nan 8.210 nan 0.000 0.431 46 A N 7.206 130.097 122.820 0.118 0.000 2.393 46 A HA 0.881 5.206 4.320 0.009 0.000 0.306 46 A C -1.312 176.367 177.584 0.158 0.000 1.050 46 A CA -0.502 51.600 52.037 0.109 0.000 0.724 46 A CB 1.615 20.644 19.000 0.049 0.000 1.248 46 A HN 0.532 nan 8.150 nan 0.000 0.424 47 L N 1.162 122.517 121.223 0.221 0.000 2.365 47 L HA 0.893 5.239 4.340 0.009 0.000 0.273 47 L C 0.170 177.195 176.870 0.260 0.000 1.000 47 L CA -0.202 54.775 54.840 0.228 0.000 0.819 47 L CB 1.311 43.521 42.059 0.252 0.000 1.284 47 L HN 1.044 nan 8.230 nan 0.000 0.418 48 A N 2.975 125.931 122.820 0.226 0.000 2.587 48 A HA 0.726 5.052 4.320 0.009 0.000 0.293 48 A C -2.255 175.493 177.584 0.273 0.000 1.087 48 A CA -0.473 51.721 52.037 0.261 0.000 0.692 48 A CB 2.056 21.176 19.000 0.200 0.000 1.291 48 A HN 0.620 nan 8.150 nan 0.000 0.407 49 Y N 0.512 120.894 120.300 0.136 0.000 2.386 49 Y HA 0.614 5.169 4.550 0.009 0.000 0.334 49 Y C -1.584 174.398 175.900 0.136 0.000 1.002 49 Y CA -0.607 57.553 58.100 0.100 0.000 1.068 49 Y CB 1.767 40.263 38.460 0.061 0.000 1.203 49 Y HN 0.847 nan 8.280 nan 0.000 0.443 50 Y N 5.499 125.483 120.300 -0.526 0.000 2.462 50 Y HA 0.568 5.124 4.550 0.009 0.000 0.346 50 Y C -1.398 174.137 175.900 -0.608 0.000 0.976 50 Y CA -0.603 57.252 58.100 -0.409 0.000 1.044 50 Y CB 1.851 40.157 38.460 -0.257 0.000 1.230 50 Y HN 0.702 nan 8.280 nan 0.000 0.455 51 Q N 4.053 123.229 119.800 -1.040 0.000 2.397 51 Q HA 0.398 4.744 4.340 0.009 0.000 0.275 51 Q C -1.928 173.391 176.000 -1.134 0.000 1.090 51 Q CA -0.888 54.395 55.803 -0.867 0.000 0.809 51 Q CB 2.246 30.674 28.738 -0.516 0.000 1.362 51 Q HN 0.829 nan 8.270 nan 0.000 0.431 52 E N 1.538 121.170 120.200 -0.947 0.000 2.278 52 E HA 0.698 5.054 4.350 0.009 0.000 0.272 52 E C -1.511 174.855 176.600 -0.390 0.000 0.890 52 E CA -0.594 55.364 56.400 -0.736 0.000 0.770 52 E CB 1.622 30.862 29.700 -0.766 0.000 1.212 52 E HN 0.771 nan 8.360 nan 0.000 0.415 53 G N 3.268 111.938 108.800 -0.217 0.000 2.608 53 G HA2 0.441 4.406 3.960 0.009 0.000 0.291 53 G HA3 0.441 4.406 3.960 0.009 0.000 0.291 53 G C -2.983 171.924 174.900 0.011 0.000 1.425 53 G CA -1.100 43.978 45.100 -0.036 0.000 0.787 53 G HN 0.363 nan 8.290 nan 0.000 0.484 54 P HA 0.107 nan 4.420 nan 0.000 0.268 54 P C 1.243 178.603 177.300 0.099 0.000 1.204 54 P CA -0.079 63.100 63.100 0.131 0.000 0.768 54 P CB 1.567 33.381 31.700 0.189 0.000 0.842 55 V N 2.034 121.993 119.914 0.075 0.000 2.568 55 V HA -0.168 3.958 4.120 0.009 0.000 0.253 55 V C 1.322 177.465 176.094 0.081 0.000 1.072 55 V CA 1.887 64.228 62.300 0.069 0.000 1.084 55 V CB -0.995 30.869 31.823 0.070 0.000 0.676 55 V HN 0.562 nan 8.190 nan 0.000 0.469 56 D N -1.120 119.333 120.400 0.088 0.000 2.561 56 D HA 0.078 4.724 4.640 0.009 0.000 0.232 56 D C 0.034 176.378 176.300 0.074 0.000 1.198 56 D CA -0.222 53.819 54.000 0.069 0.000 0.826 56 D CB -0.010 40.820 40.800 0.049 0.000 0.992 56 D HN 0.520 nan 8.370 nan 0.000 0.490 57 Y N 1.606 121.894 120.300 -0.021 0.000 2.530 57 Y HA 0.164 4.719 4.550 0.009 0.000 0.340 57 Y C -0.242 175.625 175.900 -0.056 0.000 1.247 57 Y CA 0.110 58.185 58.100 -0.042 0.000 1.727 57 Y CB -0.319 38.079 38.460 -0.104 0.000 1.613 57 Y HN -0.218 nan 8.280 nan 0.000 0.464 62 R N 0.337 120.672 120.500 -0.275 0.000 2.922 62 R HA 0.893 5.239 4.340 0.009 0.000 0.256 62 R C -0.709 175.555 176.300 -0.060 0.000 1.138 62 R CA -1.111 54.688 56.100 -0.502 0.000 0.995 62 R CB 2.048 31.722 30.300 -1.044 0.000 1.226 62 R HN 0.513 nan 8.270 nan 0.000 0.481 63 G N -0.560 108.370 108.800 0.217 0.000 2.600 63 G HA2 0.305 4.271 3.960 0.009 0.000 0.293 63 G HA3 0.305 4.271 3.960 0.009 0.000 0.293 63 G C -1.163 174.053 174.900 0.527 0.000 1.408 63 G CA -0.429 44.869 45.100 0.329 0.000 0.782 63 G HN 0.625 nan 8.290 nan 0.000 0.482 64 T N 0.849 115.639 114.554 0.393 0.000 2.891 64 T HA 0.392 4.747 4.350 0.009 0.000 0.296 64 T C 0.020 174.980 174.700 0.433 0.000 1.025 64 T CA 0.688 63.003 62.100 0.358 0.000 1.149 64 T CB -0.336 68.728 68.868 0.327 0.000 1.007 64 T HN 1.039 nan 8.240 nan 0.000 0.528 65 W N 4.534 125.948 121.300 0.190 0.000 2.988 65 W HA 0.656 5.322 4.660 0.009 0.000 0.355 65 W C -2.218 174.402 176.519 0.169 0.000 1.233 65 W CA -2.021 55.379 57.345 0.091 0.000 1.176 65 W CB 0.541 29.911 29.460 -0.151 0.000 1.477 65 W HN 0.706 nan 8.180 nan 0.000 0.582 66 F N 0.433 120.434 119.950 0.085 0.000 2.693 66 F HA 0.594 5.127 4.527 0.009 0.000 0.309 66 F C -1.228 174.566 175.800 -0.009 0.000 1.129 66 F CA -1.189 56.655 58.000 -0.260 0.000 0.948 66 F CB 1.198 39.712 39.000 -0.810 0.000 1.315 66 F HN 0.257 nan 8.300 nan 0.000 0.447 67 D N 0.675 121.111 120.400 0.060 0.000 2.392 67 D HA 0.483 5.128 4.640 0.009 0.000 0.246 67 D C -1.132 175.099 176.300 -0.116 0.000 1.013 67 D CA -0.887 53.045 54.000 -0.114 0.000 0.993 67 D CB 2.261 43.087 40.800 0.043 0.000 1.219 67 D HN 0.864 nan 8.370 nan 0.000 0.538 68 R N 0.518 120.828 120.500 -0.317 0.000 2.818 68 R HA 0.269 4.614 4.340 0.009 0.000 0.258 68 R C -2.718 173.444 176.300 -0.231 0.000 1.797 68 R CA -1.363 54.566 56.100 -0.286 0.000 1.532 68 R CB 1.166 31.311 30.300 -0.258 0.000 1.413 68 R HN 0.359 nan 8.270 nan 0.000 0.622 69 P HA 0.024 nan 4.420 nan 0.000 0.269 69 P C -1.047 176.272 177.300 0.032 0.000 1.215 69 P CA 0.215 63.413 63.100 0.162 0.000 0.780 69 P CB 1.187 33.055 31.700 0.280 0.000 0.898 70 E N 1.579 121.834 120.200 0.092 0.000 2.352 70 E HA 0.484 4.839 4.350 0.009 0.000 0.280 70 E C -2.119 174.555 176.600 0.123 0.000 0.930 70 E CA -0.911 55.519 56.400 0.051 0.000 0.765 70 E CB 1.507 31.188 29.700 -0.032 0.000 1.219 70 E HN 0.241 nan 8.360 nan 0.000 0.434 71 L N 2.969 124.280 121.223 0.148 0.000 2.376 71 L HA 0.564 4.910 4.340 0.009 0.000 0.275 71 L C -1.458 175.492 176.870 0.134 0.000 0.987 71 L CA -0.090 54.840 54.840 0.150 0.000 0.828 71 L CB 1.597 43.748 42.059 0.154 0.000 1.249 71 L HN 0.626 nan 8.230 nan 0.000 0.409 72 E N 3.705 123.977 120.200 0.121 0.000 2.288 72 E HA 0.721 5.076 4.350 0.009 0.000 0.268 72 E C -1.542 175.148 176.600 0.151 0.000 0.885 72 E CA -0.977 55.496 56.400 0.122 0.000 0.767 72 E CB 3.040 32.788 29.700 0.080 0.000 1.220 72 E HN 0.419 nan 8.360 nan 0.000 0.427 73 V N 2.230 122.253 119.914 0.182 0.000 2.638 73 V HA 0.260 4.385 4.120 0.009 0.000 0.306 73 V C -0.665 175.583 176.094 0.257 0.000 1.052 73 V CA -0.778 61.665 62.300 0.238 0.000 0.885 73 V CB 1.879 33.861 31.823 0.264 0.000 0.999 73 V HN 0.625 nan 8.190 nan 0.000 0.424 74 H N 3.792 122.961 119.070 0.167 0.000 2.572 74 H HA 0.544 5.106 4.556 0.009 0.000 0.359 74 H C -2.225 173.137 175.328 0.056 0.000 1.134 74 H CA -0.513 55.589 56.048 0.089 0.000 1.187 74 H CB 2.123 31.889 29.762 0.006 0.000 1.597 74 H HN 0.672 nan 8.280 nan 0.000 0.524 75 Y N 3.529 123.396 120.300 -0.721 0.000 2.373 75 Y HA 0.197 4.753 4.550 0.010 0.000 0.336 75 Y C -0.909 174.533 175.900 -0.763 0.000 0.979 75 Y CA -0.813 56.802 58.100 -0.809 0.000 1.080 75 Y CB 1.624 39.459 38.460 -1.042 0.000 1.190 75 Y HN 0.568 nan 8.280 nan 0.000 0.446 76 Q N 5.104 124.230 119.800 -1.124 0.000 2.360 76 Q HA 0.305 4.650 4.340 0.009 0.000 0.254 76 Q C -0.662 174.716 176.000 -1.035 0.000 0.975 76 Q CA 0.094 55.461 55.803 -0.726 0.000 0.912 76 Q CB 0.322 28.802 28.738 -0.429 0.000 1.212 76 Q HN 0.811 nan 8.270 nan 0.000 0.452 77 F N 2.865 122.294 119.950 -0.867 0.000 2.163 77 F HA 0.090 4.622 4.527 0.009 0.000 0.297 77 F C 0.497 175.869 175.800 -0.714 0.000 1.094 77 F CA 0.613 58.122 58.000 -0.819 0.000 1.290 77 F CB 0.308 38.478 39.000 -1.384 0.000 1.017 77 F HN 0.457 nan 8.300 nan 0.000 0.483 78 L N -0.838 120.063 121.223 -0.535 0.000 2.545 78 L HA 0.362 4.708 4.340 0.009 0.000 0.258 78 L C -1.126 175.593 176.870 -0.251 0.000 0.942 78 L CA -0.485 54.168 54.840 -0.310 0.000 0.855 78 L CB 2.054 44.006 42.059 -0.178 0.000 1.374 78 L HN -0.041 nan 8.230 nan 0.000 0.411 79 E N 3.553 123.654 120.200 -0.165 0.000 2.761 79 E HA 0.436 4.791 4.350 0.009 0.000 0.266 79 E C -1.475 175.086 176.600 -0.065 0.000 1.097 79 E CA -0.185 56.141 56.400 -0.123 0.000 0.773 79 E CB 0.691 30.306 29.700 -0.140 0.000 1.453 79 E HN 0.813 nan 8.360 nan 0.000 0.388 80 N N 1.552 120.240 118.700 -0.021 0.000 2.469 80 N HA 0.102 4.848 4.740 0.009 0.000 0.286 80 N C 0.101 175.636 175.510 0.042 0.000 1.275 80 N CA -0.736 52.327 53.050 0.020 0.000 0.790 80 N CB 1.489 40.015 38.487 0.065 0.000 1.446 80 N HN 0.269 nan 8.380 nan 0.000 0.501 81 D N 0.028 120.454 120.400 0.042 0.000 2.178 81 D HA -0.145 4.500 4.640 0.009 0.000 0.201 81 D C 0.592 176.943 176.300 0.086 0.000 0.980 81 D CA 1.578 55.606 54.000 0.047 0.000 0.842 81 D CB 0.201 41.020 40.800 0.032 0.000 0.948 81 D HN 0.421 nan 8.370 nan 0.000 0.472 82 D N -1.373 119.098 120.400 0.117 0.000 2.240 82 D HA 0.022 4.668 4.640 0.009 0.000 0.206 82 D C -0.153 176.321 176.300 0.290 0.000 0.963 82 D CA 0.503 54.599 54.000 0.159 0.000 0.863 82 D CB 0.559 41.438 40.800 0.131 0.000 0.973 82 D HN 0.192 nan 8.370 nan 0.000 0.501 83 F N 0.577 120.579 119.950 0.087 0.000 2.623 83 F HA 0.331 4.863 4.527 0.009 0.000 0.323 83 F C -1.562 174.339 175.800 0.168 0.000 1.158 83 F CA -0.970 57.107 58.000 0.128 0.000 1.030 83 F CB 1.659 40.732 39.000 0.121 0.000 1.280 83 F HN -0.434 nan 8.300 nan 0.000 0.474 84 S N 5.950 121.499 115.700 -0.252 0.000 2.538 84 S HA 0.857 5.333 4.470 0.009 0.000 0.288 84 S C -1.563 172.882 174.600 -0.258 0.000 1.108 84 S CA -0.518 57.520 58.200 -0.270 0.000 0.971 84 S CB 1.702 64.847 63.200 -0.092 0.000 1.041 84 S HN 0.594 nan 8.310 nan 0.000 0.483 85 F N -0.384 119.301 119.950 -0.441 0.000 2.608 85 F HA 0.938 5.471 4.527 0.009 0.000 0.309 85 F C -0.205 175.588 175.800 -0.011 0.000 1.103 85 F CA -0.697 57.178 58.000 -0.208 0.000 0.954 85 F CB 0.894 39.724 39.000 -0.283 0.000 1.267 85 F HN 0.716 nan 8.300 nan 0.000 0.444 86 G N 1.748 110.658 108.800 0.183 0.000 2.766 86 G HA2 0.749 4.714 3.960 0.009 0.000 0.288 86 G HA3 0.749 4.714 3.960 0.009 0.000 0.288 86 G C -2.636 172.346 174.900 0.137 0.000 1.408 86 G CA -1.189 43.961 45.100 0.083 0.000 0.852 86 G HN 1.066 nan 8.290 nan 0.000 0.487 87 L N -0.100 121.050 121.223 -0.122 0.000 2.472 87 L HA 0.808 5.153 4.340 0.009 0.000 0.260 87 L C -0.384 176.408 176.870 -0.130 0.000 0.963 87 L CA -0.312 54.541 54.840 0.022 0.000 0.829 87 L CB 2.548 44.746 42.059 0.232 0.000 1.348 87 L HN 0.847 nan 8.230 nan 0.000 0.408 88 T N 1.814 116.405 114.554 0.063 0.000 2.841 88 T HA 0.844 5.199 4.350 0.009 0.000 0.283 88 T C -0.299 174.473 174.700 0.120 0.000 1.000 88 T CA -0.013 62.155 62.100 0.113 0.000 0.977 88 T CB 1.293 70.273 68.868 0.187 0.000 0.979 88 T HN 0.964 nan 8.240 nan 0.000 0.446 89 G N 1.305 110.193 108.800 0.147 0.000 2.415 89 G HA2 0.719 4.685 3.960 0.009 0.000 0.327 89 G HA3 0.719 4.685 3.960 0.009 0.000 0.327 89 G C -0.210 174.796 174.900 0.177 0.000 1.182 89 G CA -0.670 44.534 45.100 0.173 0.000 0.924 89 G HN 1.095 nan 8.290 nan 0.000 0.470 90 G N -0.521 108.392 108.800 0.188 0.000 2.690 90 G HA2 0.659 4.624 3.960 0.009 0.000 0.293 90 G HA3 0.659 4.624 3.960 0.009 0.000 0.293 90 G C -1.987 172.984 174.900 0.118 0.000 1.399 90 G CA -0.750 44.438 45.100 0.146 0.000 0.890 90 G HN 0.812 nan 8.290 nan 0.000 0.485 91 F N 0.678 120.540 119.950 -0.147 0.000 2.581 91 F HA 0.833 5.365 4.527 0.009 0.000 0.311 91 F C -0.568 175.058 175.800 -0.290 0.000 1.113 91 F CA -0.939 56.814 58.000 -0.413 0.000 0.935 91 F CB 1.888 40.542 39.000 -0.576 0.000 1.232 91 F HN 0.488 nan 8.300 nan 0.000 0.445 92 R N 3.395 123.081 120.500 -1.356 0.000 2.698 92 R HA 0.356 4.701 4.340 0.009 0.000 0.275 92 R C -1.880 173.784 176.300 -1.061 0.000 1.001 92 R CA -1.268 54.295 56.100 -0.895 0.000 0.896 92 R CB 2.287 32.286 30.300 -0.500 0.000 1.218 92 R HN 0.728 nan 8.270 nan 0.000 0.462 93 N N 0.771 119.142 118.700 -0.548 0.000 2.284 93 N HA 0.302 5.048 4.740 0.009 0.000 0.300 93 N C -1.816 173.596 175.510 -0.163 0.000 1.047 93 N CA -0.406 52.503 53.050 -0.235 0.000 0.821 93 N CB 0.942 39.430 38.487 0.003 0.000 1.337 93 N HN 0.353 nan 8.380 nan 0.000 0.482 94 Y N 1.023 121.213 120.300 -0.183 0.000 2.417 94 Y HA 0.432 4.988 4.550 0.009 0.000 0.336 94 Y C 0.869 176.628 175.900 -0.234 0.000 0.961 94 Y CA -1.010 56.944 58.100 -0.244 0.000 1.215 94 Y CB 1.680 39.938 38.460 -0.336 0.000 1.120 94 Y HN 0.642 nan 8.280 nan 0.000 0.499 95 G N 4.016 112.745 108.800 -0.117 0.000 2.571 95 G HA2 0.304 4.270 3.960 0.009 0.000 0.327 95 G HA3 0.304 4.270 3.960 0.009 0.000 0.327 95 G C -1.037 173.634 174.900 -0.381 0.000 1.008 95 G CA -0.228 44.776 45.100 -0.161 0.000 1.136 95 G HN 0.458 nan 8.290 nan 0.000 0.444 96 Y N 1.382 121.440 120.300 -0.403 0.000 2.301 96 Y HA 0.354 4.909 4.550 0.009 0.000 0.325 96 Y C 0.853 176.086 175.900 -1.110 0.000 1.203 96 Y CA -0.108 57.601 58.100 -0.653 0.000 1.255 96 Y CB 1.294 39.308 38.460 -0.744 0.000 1.232 96 Y HN 0.432 nan 8.280 nan 0.000 0.501 97 H N 3.527 122.103 119.070 -0.823 0.000 3.092 97 H HA 0.186 4.748 4.556 0.009 0.000 0.308 97 H C -1.457 173.570 175.328 -0.501 0.000 1.047 97 H CA -0.800 54.821 56.048 -0.711 0.000 1.466 97 H CB 0.514 29.594 29.762 -1.137 0.000 1.597 97 H HN 0.667 nan 8.280 nan 0.000 0.512 98 Y N 1.208 121.529 120.300 0.036 0.000 2.299 98 Y HA 0.322 4.878 4.550 0.009 0.000 0.326 98 Y C 0.670 176.645 175.900 0.126 0.000 1.164 98 Y CA -0.691 57.461 58.100 0.087 0.000 1.234 98 Y CB 1.228 39.712 38.460 0.040 0.000 1.219 98 Y HN 0.201 nan 8.280 nan 0.000 0.497 99 V N 2.764 122.859 119.914 0.302 0.000 2.540 99 V HA 0.196 4.322 4.120 0.009 0.000 0.302 99 V C -0.534 175.666 176.094 0.176 0.000 1.035 99 V CA -1.269 61.170 62.300 0.232 0.000 0.873 99 V CB 1.568 33.539 31.823 0.247 0.000 0.992 99 V HN 0.890 nan 8.190 nan 0.000 0.428 100 D N 3.130 123.608 120.400 0.131 0.000 2.697 100 D HA -0.160 4.486 4.640 0.009 0.000 0.238 100 D C 0.146 176.494 176.300 0.080 0.000 1.152 100 D CA 1.220 55.276 54.000 0.092 0.000 0.666 100 D CB -0.199 40.649 40.800 0.079 0.000 1.037 100 D HN 0.830 nan 8.370 nan 0.000 0.423 101 E N 0.001 120.247 120.200 0.077 0.000 2.331 101 E HA 0.380 4.736 4.350 0.009 0.000 0.275 101 E C -2.178 174.419 176.600 -0.004 0.000 0.895 101 E CA -1.509 54.909 56.400 0.030 0.000 0.753 101 E CB 2.144 31.857 29.700 0.023 0.000 1.216 101 E HN -0.071 nan 8.360 nan 0.000 0.434 102 P HA 0.301 nan 4.420 nan 0.000 0.271 102 P C 0.242 177.497 177.300 -0.075 0.000 1.218 102 P CA 0.196 63.273 63.100 -0.039 0.000 0.780 102 P CB 0.906 32.583 31.700 -0.037 0.000 0.901 103 G N 1.714 110.484 108.800 -0.049 0.000 2.447 103 G HA2 -0.083 3.882 3.960 0.009 0.000 0.220 103 G HA3 -0.083 3.882 3.960 0.009 0.000 0.220 103 G C -0.812 174.073 174.900 -0.025 0.000 1.261 103 G CA -0.344 44.721 45.100 -0.059 0.000 1.000 103 G HN 0.909 nan 8.290 nan 0.000 0.515 104 K N -0.217 120.173 120.400 -0.017 0.000 2.168 104 K HA 0.504 4.829 4.320 0.009 0.000 0.258 104 K C 0.406 177.067 176.600 0.101 0.000 1.010 104 K CA 0.325 56.634 56.287 0.038 0.000 0.929 104 K CB 0.986 33.511 32.500 0.042 0.000 0.998 104 K HN 0.546 nan 8.250 nan 0.000 0.479 105 D N -0.213 120.272 120.400 0.143 0.000 2.328 105 D HA -0.043 4.602 4.640 0.009 0.000 0.221 105 D C -0.037 176.391 176.300 0.213 0.000 1.072 105 D CA -0.079 54.059 54.000 0.231 0.000 0.850 105 D CB -0.017 40.886 40.800 0.171 0.000 0.922 105 D HN 0.659 nan 8.370 nan 0.000 0.516 106 T N -3.537 111.109 114.554 0.153 0.000 2.883 106 T HA 0.801 5.157 4.350 0.009 0.000 0.301 106 T C -0.973 173.775 174.700 0.080 0.000 1.158 106 T CA -0.728 61.350 62.100 -0.037 0.000 1.007 106 T CB 2.271 71.062 68.868 -0.128 0.000 1.186 106 T HN 0.261 nan 8.240 nan 0.000 0.499 107 A N 1.610 124.433 122.820 0.006 0.000 2.604 107 A HA 0.779 5.105 4.320 0.009 0.000 0.295 107 A C -1.628 175.990 177.584 0.057 0.000 1.067 107 A CA -0.997 51.093 52.037 0.089 0.000 0.683 107 A CB 1.433 20.555 19.000 0.205 0.000 1.281 107 A HN 0.787 nan 8.150 nan 0.000 0.407 108 N N 1.489 120.231 118.700 0.069 0.000 2.519 108 N HA 0.446 5.191 4.740 0.009 0.000 0.286 108 N C -1.394 174.168 175.510 0.087 0.000 1.079 108 N CA -0.184 52.913 53.050 0.078 0.000 0.878 108 N CB 1.870 40.396 38.487 0.066 0.000 1.375 108 N HN 0.812 nan 8.380 nan 0.000 0.514 109 M N 1.914 121.568 119.600 0.089 0.000 2.321 109 M HA 0.355 4.840 4.480 0.009 0.000 0.315 109 M C -1.286 175.045 176.300 0.051 0.000 1.052 109 M CA -0.455 54.867 55.300 0.037 0.000 0.936 109 M CB 1.554 34.084 32.600 -0.116 0.000 1.639 109 M HN 0.262 nan 8.290 nan 0.000 0.433 110 Q N 2.903 122.728 119.800 0.042 0.000 2.215 110 Q HA 0.584 4.930 4.340 0.009 0.000 0.256 110 Q C -1.042 174.834 176.000 -0.206 0.000 0.972 110 Q CA -0.491 55.221 55.803 -0.152 0.000 0.889 110 Q CB 1.864 30.549 28.738 -0.088 0.000 1.281 110 Q HN 0.618 nan 8.270 nan 0.000 0.456 111 R N 1.023 121.216 120.500 -0.511 0.000 2.476 111 R HA 0.422 4.767 4.340 0.009 0.000 0.305 111 R C -1.674 174.296 176.300 -0.550 0.000 0.965 111 R CA -0.465 55.300 56.100 -0.558 0.000 0.867 111 R CB 0.826 30.814 30.300 -0.520 0.000 1.176 111 R HN 0.625 nan 8.270 nan 0.000 0.447 112 W N 4.158 125.363 121.300 -0.159 0.000 2.433 112 W HA 0.424 5.089 4.660 0.009 0.000 0.315 112 W C -0.033 176.536 176.519 0.084 0.000 1.087 112 W CA -0.494 56.868 57.345 0.027 0.000 1.205 112 W CB 1.330 30.840 29.460 0.084 0.000 1.288 112 W HN 0.280 nan 8.180 nan 0.000 0.504 113 K N 3.881 124.464 120.400 0.305 0.000 2.397 113 K HA 0.685 5.010 4.320 0.009 0.000 0.253 113 K C -1.671 175.020 176.600 0.151 0.000 0.932 113 K CA -0.925 55.496 56.287 0.224 0.000 0.795 113 K CB 1.574 34.239 32.500 0.275 0.000 1.159 113 K HN 0.541 nan 8.250 nan 0.000 0.424 114 I N 1.639 122.246 120.570 0.061 0.000 2.468 114 I HA 0.634 4.810 4.170 0.009 0.000 0.285 114 I C -1.881 174.253 176.117 0.027 0.000 1.039 114 I CA -0.208 61.137 61.300 0.075 0.000 1.074 114 I CB 1.985 40.040 38.000 0.092 0.000 1.228 114 I HN 0.639 nan 8.210 nan 0.000 0.436 115 A N 8.388 131.246 122.820 0.062 0.000 2.446 115 A HA 0.856 5.182 4.320 0.009 0.000 0.282 115 A C -3.082 174.604 177.584 0.170 0.000 1.102 115 A CA -1.196 50.896 52.037 0.091 0.000 0.737 115 A CB 1.129 20.144 19.000 0.026 0.000 1.212 115 A HN 0.548 nan 8.150 nan 0.000 0.434 116 P HA 0.485 nan 4.420 nan 0.000 0.281 116 P C -1.223 176.334 177.300 0.428 0.000 1.249 116 P CA 0.072 63.361 63.100 0.315 0.000 0.810 116 P CB 1.488 33.369 31.700 0.302 0.000 1.008 117 D N 0.221 120.860 120.400 0.399 0.000 2.645 117 D HA 0.708 5.354 4.640 0.009 0.000 0.228 117 D C -1.241 175.257 176.300 0.330 0.000 1.148 117 D CA -0.685 53.441 54.000 0.210 0.000 0.860 117 D CB 1.142 42.005 40.800 0.106 0.000 1.548 117 D HN 0.513 nan 8.370 nan 0.000 0.460 118 W N 0.083 121.420 121.300 0.061 0.000 3.074 118 W HA 0.678 5.344 4.660 0.009 0.000 0.332 118 W C -2.105 174.395 176.519 -0.032 0.000 1.253 118 W CA -0.909 56.452 57.345 0.027 0.000 1.180 118 W CB 1.377 30.867 29.460 0.050 0.000 1.445 118 W HN 0.401 nan 8.180 nan 0.000 0.573 119 D N 1.476 121.986 120.400 0.183 0.000 2.616 119 D HA 0.383 5.028 4.640 0.009 0.000 0.238 119 D C -2.156 174.320 176.300 0.295 0.000 1.354 119 D CA -0.347 53.715 54.000 0.103 0.000 0.970 119 D CB 2.199 43.007 40.800 0.013 0.000 1.369 119 D HN 0.557 nan 8.370 nan 0.000 0.585 120 V N 4.166 124.284 119.914 0.340 0.000 2.540 120 V HA 0.499 4.625 4.120 0.009 0.000 0.302 120 V C -0.540 175.716 176.094 0.270 0.000 1.035 120 V CA -0.818 61.717 62.300 0.393 0.000 0.873 120 V CB 1.695 33.774 31.823 0.427 0.000 0.992 120 V HN 0.534 nan 8.190 nan 0.000 0.428 121 K N 5.384 125.909 120.400 0.208 0.000 2.322 121 K HA 0.375 4.701 4.320 0.009 0.000 0.283 121 K C 0.117 176.791 176.600 0.124 0.000 1.042 121 K CA -0.282 56.091 56.287 0.142 0.000 0.958 121 K CB 1.022 33.586 32.500 0.107 0.000 0.984 121 K HN 0.819 nan 8.250 nan 0.000 0.473 122 L N 2.220 123.511 121.223 0.113 0.000 2.445 122 L HA 0.173 4.519 4.340 0.009 0.000 0.207 122 L C 0.743 177.646 176.870 0.056 0.000 1.053 122 L CA 0.143 55.033 54.840 0.083 0.000 0.841 122 L CB 0.724 42.839 42.059 0.094 0.000 1.074 122 L HN 0.634 nan 8.230 nan 0.000 0.479 123 T N -1.886 112.702 114.554 0.057 0.000 2.816 123 T HA 0.148 4.503 4.350 0.009 0.000 0.299 123 T C -0.641 174.073 174.700 0.024 0.000 1.230 123 T CA -0.593 61.530 62.100 0.038 0.000 1.007 123 T CB 2.007 70.902 68.868 0.045 0.000 1.289 123 T HN -0.097 nan 8.240 nan 0.000 0.508 124 D N 0.483 120.888 120.400 0.009 0.000 2.350 124 D HA 0.001 4.646 4.640 0.009 0.000 0.216 124 D C 0.905 177.179 176.300 -0.044 0.000 0.968 124 D CA 0.979 54.974 54.000 -0.009 0.000 0.894 124 D CB 0.296 41.091 40.800 -0.008 0.000 0.909 124 D HN 0.335 nan 8.370 nan 0.000 0.520 125 D N -0.867 119.495 120.400 -0.063 0.000 2.489 125 D HA 0.121 4.767 4.640 0.009 0.000 0.231 125 D C -0.113 176.090 176.300 -0.160 0.000 1.114 125 D CA -0.160 53.727 54.000 -0.189 0.000 0.842 125 D CB 1.065 41.693 40.800 -0.287 0.000 1.133 125 D HN 0.097 nan 8.370 nan 0.000 0.506 126 L N 1.055 122.276 121.223 -0.003 0.000 2.346 126 L HA 0.482 4.828 4.340 0.009 0.000 0.276 126 L C -0.858 176.070 176.870 0.096 0.000 1.006 126 L CA -0.348 54.541 54.840 0.082 0.000 0.817 126 L CB 1.667 43.813 42.059 0.145 0.000 1.272 126 L HN -0.289 nan 8.230 nan 0.000 0.421 127 R N 3.449 124.025 120.500 0.128 0.000 2.725 127 R HA 0.491 4.836 4.340 0.009 0.000 0.277 127 R C -1.793 174.659 176.300 0.253 0.000 0.987 127 R CA -0.745 55.453 56.100 0.163 0.000 0.901 127 R CB 2.308 32.672 30.300 0.106 0.000 1.207 127 R HN 0.496 nan 8.270 nan 0.000 0.463 128 F N 3.798 123.824 119.950 0.126 0.000 2.402 128 F HA 0.437 4.969 4.527 0.009 0.000 0.355 128 F C -1.008 174.924 175.800 0.219 0.000 1.123 128 F CA -0.867 57.234 58.000 0.168 0.000 1.021 128 F CB 0.603 39.712 39.000 0.181 0.000 1.160 128 F HN 0.635 nan 8.300 nan 0.000 0.451 129 N N 3.297 121.823 118.700 -0.290 0.000 2.831 129 N HA 0.935 5.680 4.740 0.009 0.000 0.276 129 N C -0.596 174.400 175.510 -0.857 0.000 1.416 129 N CA -0.467 52.244 53.050 -0.566 0.000 0.799 129 N CB 1.701 40.000 38.487 -0.312 0.000 1.554 129 N HN 0.886 nan 8.380 nan 0.000 0.541 130 G N -2.555 105.465 108.800 -1.301 0.000 2.341 130 G HA2 0.363 4.328 3.960 0.009 0.000 0.293 130 G HA3 0.363 4.328 3.960 0.009 0.000 0.293 130 G C -2.245 171.677 174.900 -1.628 0.000 1.298 130 G CA -0.739 43.594 45.100 -1.278 0.000 0.868 130 G HN 0.903 nan 8.290 nan 0.000 0.540 131 W N -1.164 119.550 121.300 -0.977 0.000 3.042 131 W HA 0.820 5.485 4.660 0.009 0.000 0.342 131 W C -1.987 174.494 176.519 -0.064 0.000 1.240 131 W CA -1.252 55.780 57.345 -0.523 0.000 1.166 131 W CB 1.623 30.932 29.460 -0.252 0.000 1.469 131 W HN 1.008 nan 8.180 nan 0.000 0.579 132 L N 2.516 124.087 121.223 0.580 0.000 2.505 132 L HA 0.540 4.885 4.340 0.009 0.000 0.266 132 L C -1.455 175.633 176.870 0.362 0.000 0.954 132 L CA -0.166 54.938 54.840 0.439 0.000 0.852 132 L CB 2.134 44.419 42.059 0.377 0.000 1.282 132 L HN 0.556 nan 8.230 nan 0.000 0.403 133 S N 6.141 121.995 115.700 0.257 0.000 2.473 133 S HA 0.701 5.176 4.470 0.009 0.000 0.307 133 S C -0.289 174.121 174.600 -0.317 0.000 1.094 133 S CA -0.556 57.562 58.200 -0.137 0.000 1.070 133 S CB 1.680 64.634 63.200 -0.409 0.000 1.019 133 S HN 0.630 nan 8.310 nan 0.000 0.480 134 M N 3.765 123.184 119.600 -0.301 0.000 2.149 134 M HA 0.473 4.958 4.480 0.009 0.000 0.342 134 M C -1.636 174.548 176.300 -0.194 0.000 1.068 134 M CA -0.395 54.817 55.300 -0.147 0.000 0.991 134 M CB 0.870 33.460 32.600 -0.018 0.000 1.596 134 M HN 0.577 nan 8.290 nan 0.000 0.439 135 Y N 1.705 122.088 120.300 0.137 0.000 2.485 135 Y HA 0.609 5.164 4.550 0.009 0.000 0.345 135 Y C -0.187 175.750 175.900 0.062 0.000 0.998 135 Y CA -1.088 57.041 58.100 0.049 0.000 1.059 135 Y CB 1.464 39.916 38.460 -0.012 0.000 1.234 135 Y HN 0.372 nan 8.280 nan 0.000 0.461 136 K N 2.620 123.115 120.400 0.159 0.000 2.397 136 K HA 0.482 4.807 4.320 0.009 0.000 0.253 136 K C -1.760 174.849 176.600 0.016 0.000 0.932 136 K CA -0.697 55.696 56.287 0.177 0.000 0.795 136 K CB 1.801 34.419 32.500 0.196 0.000 1.159 136 K HN 0.520 nan 8.250 nan 0.000 0.424 137 F N 0.952 121.033 119.950 0.218 0.000 2.458 137 F HA 0.625 5.158 4.527 0.009 0.000 0.336 137 F C 0.237 176.116 175.800 0.133 0.000 1.114 137 F CA -0.728 57.347 58.000 0.125 0.000 0.987 137 F CB 2.109 41.140 39.000 0.053 0.000 1.130 137 F HN 0.486 nan 8.300 nan 0.000 0.458 138 A N 3.407 126.397 122.820 0.283 0.000 2.449 138 A HA 0.774 5.099 4.320 0.009 0.000 0.302 138 A C -1.050 176.635 177.584 0.168 0.000 1.048 138 A CA -0.813 51.360 52.037 0.226 0.000 0.708 138 A CB 1.113 20.272 19.000 0.265 0.000 1.274 138 A HN 0.817 nan 8.150 nan 0.000 0.410 139 N N 1.592 120.368 118.700 0.126 0.000 4.192 139 N HA -0.118 4.627 4.740 0.009 0.000 0.322 139 N C -0.884 174.658 175.510 0.053 0.000 2.204 139 N CA 1.073 54.178 53.050 0.092 0.000 2.882 139 N CB -0.216 38.339 38.487 0.113 0.000 0.323 139 N HN 0.917 nan 8.380 nan 0.000 0.669 140 D N -0.055 120.367 120.400 0.037 0.000 2.911 140 D HA -0.200 4.445 4.640 0.009 0.000 0.227 140 D C 1.305 177.592 176.300 -0.022 0.000 1.164 140 D CA 1.075 55.081 54.000 0.009 0.000 0.782 140 D CB -1.076 39.736 40.800 0.019 0.000 1.094 140 D HN 0.553 nan 8.370 nan 0.000 0.425 141 L N -0.588 120.633 121.223 -0.003 0.000 2.291 141 L HA -0.062 4.284 4.340 0.009 0.000 0.214 141 L C 2.182 179.038 176.870 -0.024 0.000 1.120 141 L CA 0.578 55.410 54.840 -0.012 0.000 0.799 141 L CB -0.290 41.790 42.059 0.035 0.000 0.925 141 L HN 0.023 nan 8.230 nan 0.000 0.446 142 N N -0.221 118.464 118.700 -0.025 0.000 2.216 142 N HA -0.109 4.636 4.740 0.009 0.000 0.183 142 N C 1.879 177.341 175.510 -0.080 0.000 1.017 142 N CA 1.631 54.657 53.050 -0.040 0.000 0.861 142 N CB -0.268 38.201 38.487 -0.030 0.000 0.986 142 N HN 0.246 nan 8.380 nan 0.000 0.428 143 T N -0.162 114.333 114.554 -0.098 0.000 2.812 143 T HA -0.051 4.304 4.350 0.009 0.000 0.264 143 T C 1.965 176.544 174.700 -0.203 0.000 1.042 143 T CA 1.192 63.191 62.100 -0.169 0.000 1.140 143 T CB -0.362 68.417 68.868 -0.148 0.000 0.870 143 T HN 0.210 nan 8.240 nan 0.000 0.445 144 T N -0.213 114.240 114.554 -0.168 0.000 2.904 144 T HA 0.181 4.537 4.350 0.009 0.000 0.267 144 T C 1.685 176.333 174.700 -0.086 0.000 1.059 144 T CA 1.432 63.398 62.100 -0.222 0.000 1.137 144 T CB -0.561 68.140 68.868 -0.279 0.000 0.879 144 T HN 0.615 nan 8.240 nan 0.000 0.467 145 G N -0.254 108.511 108.800 -0.058 0.000 2.179 145 G HA2 -0.249 3.716 3.960 0.009 0.000 0.260 145 G HA3 -0.249 3.716 3.960 0.009 0.000 0.260 145 G C 0.023 174.894 174.900 -0.049 0.000 0.977 145 G CA 0.156 45.222 45.100 -0.058 0.000 0.641 145 G HN 0.518 nan 8.290 nan 0.000 0.533 146 Y N 1.232 121.377 120.300 -0.258 0.000 2.397 146 Y HA 0.543 5.098 4.550 0.009 0.000 0.335 146 Y C 1.104 176.877 175.900 -0.211 0.000 1.213 146 Y CA 0.018 57.913 58.100 -0.343 0.000 1.391 146 Y CB 0.856 38.966 38.460 -0.583 0.000 1.293 146 Y HN 0.468 nan 8.280 nan 0.000 0.557 147 A N 1.542 124.322 122.820 -0.067 0.000 2.351 147 A HA 0.193 4.519 4.320 0.009 0.000 0.257 147 A C 0.703 178.373 177.584 0.142 0.000 1.087 147 A CA -0.140 51.922 52.037 0.042 0.000 0.798 147 A CB 0.007 19.034 19.000 0.044 0.000 1.033 147 A HN 0.834 nan 8.150 nan 0.000 0.488 148 D N -0.287 120.238 120.400 0.208 0.000 2.347 148 D HA 0.060 4.706 4.640 0.009 0.000 0.215 148 D C 0.236 176.783 176.300 0.412 0.000 0.976 148 D CA 1.159 55.341 54.000 0.304 0.000 0.884 148 D CB -0.108 40.817 40.800 0.209 0.000 0.915 148 D HN 0.278 nan 8.370 nan 0.000 0.526 149 T N -0.528 114.263 114.554 0.396 0.000 2.909 149 T HA 0.573 4.929 4.350 0.009 0.000 0.299 149 T C -0.855 174.139 174.700 0.490 0.000 1.073 149 T CA -0.946 61.412 62.100 0.430 0.000 0.999 149 T CB 2.762 71.821 68.868 0.319 0.000 1.098 149 T HN 0.049 nan 8.240 nan 0.000 0.477 150 R N 1.114 121.940 120.500 0.543 0.000 2.604 150 R HA 0.737 5.083 4.340 0.009 0.000 0.270 150 R C -2.124 174.465 176.300 0.481 0.000 1.052 150 R CA -0.635 55.768 56.100 0.506 0.000 0.902 150 R CB 2.077 32.778 30.300 0.669 0.000 1.233 150 R HN 0.502 nan 8.270 nan 0.000 0.455 151 V N 2.643 122.770 119.914 0.355 0.000 2.735 151 V HA 0.632 4.758 4.120 0.009 0.000 0.310 151 V C -1.271 174.934 176.094 0.185 0.000 1.061 151 V CA -0.286 62.164 62.300 0.250 0.000 0.913 151 V CB 1.926 33.912 31.823 0.271 0.000 1.005 151 V HN 0.935 nan 8.190 nan 0.000 0.428 152 E N 3.154 123.455 120.200 0.170 0.000 2.331 152 E HA 0.762 5.118 4.350 0.009 0.000 0.275 152 E C -1.662 174.955 176.600 0.029 0.000 0.895 152 E CA -0.477 55.998 56.400 0.125 0.000 0.753 152 E CB 2.597 32.569 29.700 0.455 0.000 1.216 152 E HN 0.773 nan 8.360 nan 0.000 0.434 153 T N 2.137 116.472 114.554 -0.366 0.000 2.982 153 T HA 0.348 4.704 4.350 0.009 0.000 0.321 153 T C -1.412 172.773 174.700 -0.858 0.000 1.229 153 T CA -0.861 60.902 62.100 -0.562 0.000 1.044 153 T CB 1.592 70.335 68.868 -0.208 0.000 1.184 153 T HN 0.504 nan 8.240 nan 0.000 0.477 154 E N 1.307 120.790 120.200 -1.196 0.000 2.283 154 E HA 0.550 4.906 4.350 0.009 0.000 0.258 154 E C -1.387 174.826 176.600 -0.644 0.000 0.893 154 E CA -0.463 55.487 56.400 -0.750 0.000 0.798 154 E CB 1.368 30.680 29.700 -0.646 0.000 1.242 154 E HN 0.631 nan 8.360 nan 0.000 0.414 155 T N 2.223 116.655 114.554 -0.204 0.000 2.912 155 T HA 0.871 5.226 4.350 0.009 0.000 0.299 155 T C -0.437 174.360 174.700 0.162 0.000 1.052 155 T CA 0.229 62.302 62.100 -0.044 0.000 0.996 155 T CB 1.518 70.541 68.868 0.259 0.000 1.070 155 T HN 0.670 nan 8.240 nan 0.000 0.465 156 G N 2.338 111.253 108.800 0.192 0.000 2.435 156 G HA2 0.496 4.461 3.960 0.009 0.000 0.296 156 G HA3 0.496 4.461 3.960 0.009 0.000 0.296 156 G C -2.094 172.998 174.900 0.321 0.000 1.240 156 G CA -0.775 44.496 45.100 0.286 0.000 0.872 156 G HN 0.839 nan 8.290 nan 0.000 0.480 157 L N 0.481 121.853 121.223 0.248 0.000 2.334 157 L HA 0.707 5.052 4.340 0.009 0.000 0.273 157 L C -0.158 176.821 176.870 0.183 0.000 1.013 157 L CA -0.708 54.269 54.840 0.230 0.000 0.816 157 L CB 2.167 44.343 42.059 0.196 0.000 1.278 157 L HN 0.639 nan 8.230 nan 0.000 0.431 158 Q N 2.211 122.112 119.800 0.169 0.000 2.309 158 Q HA 0.297 4.643 4.340 0.009 0.000 0.270 158 Q C -1.973 174.125 176.000 0.163 0.000 1.023 158 Q CA -0.659 55.233 55.803 0.149 0.000 0.758 158 Q CB 1.859 30.647 28.738 0.085 0.000 1.247 158 Q HN 0.566 nan 8.270 nan 0.000 0.455 159 Y N 2.731 123.070 120.300 0.065 0.000 2.331 159 Y HA 0.407 4.962 4.550 0.008 0.000 0.338 159 Y C -0.990 174.927 175.900 0.029 0.000 0.976 159 Y CA -0.220 57.880 58.100 0.001 0.000 1.137 159 Y CB 1.754 40.170 38.460 -0.073 0.000 1.172 159 Y HN 0.509 nan 8.280 nan 0.000 0.478 160 T N 8.327 122.555 114.554 -0.543 0.000 2.743 160 T HA 0.188 4.544 4.350 0.009 0.000 0.292 160 T C 0.687 175.108 174.700 -0.465 0.000 0.972 160 T CA -0.179 61.745 62.100 -0.293 0.000 0.967 160 T CB 0.265 69.036 68.868 -0.162 0.000 0.926 160 T HN 0.632 nan 8.240 nan 0.000 0.459 161 F N 2.649 122.487 119.950 -0.186 0.000 2.098 161 F HA 0.081 4.613 4.527 0.008 0.000 0.294 161 F C 1.461 177.227 175.800 -0.057 0.000 1.107 161 F CA 0.698 58.667 58.000 -0.051 0.000 1.234 161 F CB 0.031 39.089 39.000 0.097 0.000 1.002 161 F HN 0.643 nan 8.300 nan 0.000 0.472 162 N N -2.879 115.927 118.700 0.177 0.000 3.339 162 N HA 0.080 4.825 4.740 0.009 0.000 0.275 162 N C -0.176 175.374 175.510 0.067 0.000 1.514 162 N CA -0.586 52.518 53.050 0.089 0.000 0.879 162 N CB 0.198 38.747 38.487 0.103 0.000 1.557 162 N HN -0.083 nan 8.380 nan 0.000 0.524 163 E N -0.963 119.263 120.200 0.045 0.000 2.267 163 E HA -0.127 4.229 4.350 0.009 0.000 0.197 163 E C 0.388 177.015 176.600 0.044 0.000 0.998 163 E CA 1.815 58.235 56.400 0.034 0.000 0.830 163 E CB -0.284 29.430 29.700 0.025 0.000 0.751 163 E HN 0.597 nan 8.360 nan 0.000 0.491 164 T N -0.133 114.453 114.554 0.054 0.000 3.031 164 T HA 0.070 4.426 4.350 0.009 0.000 0.254 164 T C 0.489 175.223 174.700 0.057 0.000 1.060 164 T CA 0.301 62.432 62.100 0.052 0.000 1.135 164 T CB 0.566 69.459 68.868 0.042 0.000 0.896 164 T HN -0.133 nan 8.240 nan 0.000 0.472 165 V N 0.845 120.803 119.914 0.073 0.000 2.789 165 V HA 0.866 4.991 4.120 0.009 0.000 0.311 165 V C -0.868 175.352 176.094 0.210 0.000 1.073 165 V CA -1.177 61.169 62.300 0.076 0.000 0.921 165 V CB 1.734 33.497 31.823 -0.100 0.000 1.009 165 V HN 0.346 nan 8.190 nan 0.000 0.426 166 A N 3.878 126.835 122.820 0.229 0.000 2.549 166 A HA 0.869 5.194 4.320 0.009 0.000 0.297 166 A C -1.736 176.047 177.584 0.331 0.000 1.061 166 A CA -0.492 51.721 52.037 0.294 0.000 0.690 166 A CB 2.001 21.091 19.000 0.151 0.000 1.287 166 A HN 0.803 nan 8.150 nan 0.000 0.402 167 L N 1.358 122.823 121.223 0.403 0.000 2.346 167 L HA 0.763 5.109 4.340 0.009 0.000 0.276 167 L C -0.852 176.188 176.870 0.283 0.000 1.006 167 L CA -0.548 54.514 54.840 0.370 0.000 0.817 167 L CB 1.665 44.007 42.059 0.472 0.000 1.272 167 L HN 0.946 nan 8.230 nan 0.000 0.421 168 R N 3.771 124.436 120.500 0.275 0.000 2.532 168 R HA 0.659 5.004 4.340 0.009 0.000 0.297 168 R C -1.482 174.999 176.300 0.301 0.000 0.984 168 R CA -0.649 55.603 56.100 0.254 0.000 0.884 168 R CB 2.604 33.019 30.300 0.191 0.000 1.182 168 R HN 0.390 nan 8.270 nan 0.000 0.442 169 V N 3.674 123.730 119.914 0.235 0.000 2.443 169 V HA 0.433 4.559 4.120 0.009 0.000 0.293 169 V C -0.759 175.457 176.094 0.204 0.000 1.021 169 V CA -0.957 61.466 62.300 0.205 0.000 0.848 169 V CB 1.700 33.615 31.823 0.153 0.000 0.998 169 V HN 0.730 nan 8.190 nan 0.000 0.424 170 N N 2.255 121.085 118.700 0.216 0.000 2.312 170 N HA 0.472 5.218 4.740 0.009 0.000 0.296 170 N C -1.283 174.357 175.510 0.217 0.000 1.193 170 N CA -0.578 52.595 53.050 0.205 0.000 0.773 170 N CB 2.423 41.016 38.487 0.177 0.000 1.435 170 N HN 0.677 nan 8.380 nan 0.000 0.484 171 Y N 0.936 121.294 120.300 0.096 0.000 2.323 171 Y HA 0.468 5.024 4.550 0.009 0.000 0.331 171 Y C -1.249 174.708 175.900 0.094 0.000 1.092 171 Y CA -0.762 57.391 58.100 0.088 0.000 1.150 171 Y CB 0.582 39.083 38.460 0.068 0.000 1.200 171 Y HN 0.531 nan 8.280 nan 0.000 0.472 172 Y N 7.239 127.117 120.300 -0.704 0.000 2.425 172 Y HA 0.667 5.222 4.550 0.009 0.000 0.344 172 Y C -2.254 173.195 175.900 -0.752 0.000 0.969 172 Y CA -1.246 56.506 58.100 -0.581 0.000 1.052 172 Y CB 1.488 39.798 38.460 -0.249 0.000 1.215 172 Y HN 0.762 nan 8.280 nan 0.000 0.451 173 L N 5.512 125.976 121.223 -1.265 0.000 2.455 173 L HA 0.611 4.957 4.340 0.009 0.000 0.264 173 L C -1.796 174.608 176.870 -0.776 0.000 0.968 173 L CA -0.402 53.959 54.840 -0.798 0.000 0.827 173 L CB 2.274 44.084 42.059 -0.414 0.000 1.317 173 L HN 0.791 nan 8.230 nan 0.000 0.407 174 E N 4.124 124.078 120.200 -0.410 0.000 2.308 174 E HA 0.681 5.036 4.350 0.009 0.000 0.275 174 E C -1.611 174.794 176.600 -0.325 0.000 0.890 174 E CA -0.783 55.509 56.400 -0.180 0.000 0.754 174 E CB 1.812 31.612 29.700 0.167 0.000 1.207 174 E HN 0.705 nan 8.360 nan 0.000 0.426 175 R N 2.413 122.597 120.500 -0.526 0.000 2.604 175 R HA 0.574 4.919 4.340 0.009 0.000 0.270 175 R C -1.400 174.170 176.300 -1.216 0.000 1.052 175 R CA -0.576 54.857 56.100 -1.111 0.000 0.902 175 R CB 1.896 31.680 30.300 -0.860 0.000 1.233 175 R HN 0.542 nan 8.270 nan 0.000 0.455 176 G N 3.060 110.870 108.800 -1.650 0.000 2.372 176 G HA2 0.626 4.592 3.960 0.009 0.000 0.323 176 G HA3 0.626 4.592 3.960 0.009 0.000 0.323 176 G C -1.280 173.215 174.900 -0.675 0.000 1.152 176 G CA -0.350 44.249 45.100 -0.835 0.000 0.906 176 G HN 0.328 nan 8.290 nan 0.000 0.460 177 F N 0.346 120.258 119.950 -0.064 0.000 2.631 177 F HA 0.518 5.051 4.527 0.009 0.000 0.328 177 F C 0.079 175.907 175.800 0.047 0.000 1.067 177 F CA -1.277 56.723 58.000 0.001 0.000 0.969 177 F CB 2.320 41.330 39.000 0.017 0.000 1.332 177 F HN 0.176 nan 8.300 nan 0.000 0.490 178 N N 1.586 120.447 118.700 0.270 0.000 2.448 178 N HA 0.208 4.953 4.740 0.009 0.000 0.279 178 N C 0.457 176.049 175.510 0.138 0.000 1.025 178 N CA -0.387 52.769 53.050 0.176 0.000 0.898 178 N CB 1.890 40.452 38.487 0.125 0.000 1.303 178 N HN 0.727 nan 8.380 nan 0.000 0.495 179 M N 1.344 121.015 119.600 0.119 0.000 2.132 179 M HA -0.038 4.448 4.480 0.009 0.000 0.263 179 M C 0.437 176.775 176.300 0.063 0.000 1.065 179 M CA 1.547 56.891 55.300 0.074 0.000 1.122 179 M CB -0.154 32.486 32.600 0.067 0.000 1.365 179 M HN 0.353 nan 8.290 nan 0.000 0.411 180 D N 1.569 122.012 120.400 0.071 0.000 2.359 180 D HA -0.092 4.553 4.640 0.009 0.000 0.273 180 D C 0.208 176.540 176.300 0.054 0.000 1.362 180 D CA 0.279 54.313 54.000 0.057 0.000 1.010 180 D CB 0.054 40.889 40.800 0.059 0.000 1.090 180 D HN 0.380 nan 8.370 nan 0.000 0.521 181 D N 1.744 122.170 120.400 0.044 0.000 2.200 181 D HA -0.176 4.469 4.640 0.009 0.000 0.192 181 D C 0.219 176.543 176.300 0.040 0.000 1.008 181 D CA 1.165 55.189 54.000 0.041 0.000 0.872 181 D CB 0.255 41.073 40.800 0.029 0.000 0.923 181 D HN 0.244 nan 8.370 nan 0.000 0.447 182 S N 0.119 115.839 115.700 0.034 0.000 2.891 182 S HA 0.364 4.839 4.470 0.009 0.000 0.186 182 S C -0.144 174.474 174.600 0.031 0.000 1.401 182 S CA -0.398 57.819 58.200 0.030 0.000 1.035 182 S CB 0.866 64.079 63.200 0.022 0.000 1.293 182 S HN 0.128 nan 8.310 nan 0.000 0.493 183 R N 2.219 122.742 120.500 0.039 0.000 2.678 183 R HA 0.147 4.492 4.340 0.009 0.000 0.267 183 R C -0.781 175.549 176.300 0.050 0.000 1.173 183 R CA -0.129 55.994 56.100 0.039 0.000 1.061 183 R CB 0.539 30.864 30.300 0.043 0.000 1.262 183 R HN 0.451 nan 8.270 nan 0.000 0.427 184 N N 2.778 121.505 118.700 0.045 0.000 2.197 184 N HA 0.019 4.764 4.740 0.009 0.000 0.228 184 N C -1.019 174.522 175.510 0.052 0.000 1.212 184 N CA -0.428 52.657 53.050 0.059 0.000 0.883 184 N CB 0.419 38.941 38.487 0.058 0.000 1.107 184 N HN 0.439 nan 8.380 nan 0.000 0.519 185 N N 1.310 120.029 118.700 0.032 0.000 2.407 185 N HA 0.116 4.862 4.740 0.009 0.000 0.250 185 N C 1.193 176.703 175.510 0.001 0.000 1.236 185 N CA 1.506 54.561 53.050 0.009 0.000 0.879 185 N CB 0.452 38.936 38.487 -0.005 0.000 1.088 185 N HN 0.439 nan 8.380 nan 0.000 0.450 186 G N 0.771 109.552 108.800 -0.032 0.000 2.180 186 G HA2 -0.316 3.650 3.960 0.009 0.000 0.263 186 G HA3 -0.316 3.650 3.960 0.009 0.000 0.263 186 G C -0.044 174.885 174.900 0.048 0.000 0.989 186 G CA 0.345 45.407 45.100 -0.065 0.000 0.692 186 G HN 0.707 nan 8.290 nan 0.000 0.526 187 E N -0.570 119.665 120.200 0.057 0.000 2.354 187 E HA 0.592 4.947 4.350 0.009 0.000 0.269 187 E C 0.214 176.806 176.600 -0.013 0.000 1.036 187 E CA 0.314 56.716 56.400 0.003 0.000 0.876 187 E CB 0.608 30.359 29.700 0.085 0.000 1.009 187 E HN 0.787 nan 8.360 nan 0.000 0.416 188 F N -1.365 118.248 119.950 -0.563 0.000 2.858 188 F HA 0.561 5.094 4.527 0.009 0.000 0.319 188 F C -1.275 173.791 175.800 -1.224 0.000 1.166 188 F CA -1.011 56.405 58.000 -0.973 0.000 0.899 188 F CB 1.460 40.110 39.000 -0.584 0.000 1.332 188 F HN 0.270 nan 8.300 nan 0.000 0.461 189 S N 0.240 115.124 115.700 -1.361 0.000 2.572 189 S HA 0.767 5.243 4.470 0.009 0.000 0.274 189 S C -1.686 172.641 174.600 -0.454 0.000 1.150 189 S CA -0.244 57.370 58.200 -0.977 0.000 0.944 189 S CB 1.816 64.435 63.200 -0.968 0.000 1.071 189 S HN 0.923 nan 8.310 nan 0.000 0.479 190 T N 4.340 118.797 114.554 -0.162 0.000 2.881 190 T HA 0.542 4.898 4.350 0.009 0.000 0.290 190 T C -1.312 173.451 174.700 0.105 0.000 1.000 190 T CA -0.561 61.562 62.100 0.038 0.000 0.978 190 T CB 1.677 70.638 68.868 0.155 0.000 0.997 190 T HN 0.637 nan 8.240 nan 0.000 0.443 191 Q N 1.844 121.781 119.800 0.227 0.000 2.347 191 Q HA 0.590 4.936 4.340 0.009 0.000 0.271 191 Q C -1.003 175.121 176.000 0.207 0.000 1.064 191 Q CA -0.793 55.099 55.803 0.149 0.000 0.800 191 Q CB 2.673 31.527 28.738 0.194 0.000 1.304 191 Q HN 0.640 nan 8.270 nan 0.000 0.438 192 E N 1.484 121.742 120.200 0.097 0.000 2.449 192 E HA 0.525 4.881 4.350 0.009 0.000 0.278 192 E C -1.129 175.491 176.600 0.033 0.000 0.992 192 E CA -0.892 55.525 56.400 0.029 0.000 0.807 192 E CB 1.875 31.586 29.700 0.018 0.000 1.350 192 E HN 0.286 nan 8.360 nan 0.000 0.462 193 I N 1.580 122.148 120.570 -0.004 0.000 2.436 193 I HA 0.393 4.568 4.170 0.009 0.000 0.289 193 I C -0.541 175.564 176.117 -0.021 0.000 1.010 193 I CA -0.509 60.817 61.300 0.043 0.000 1.098 193 I CB 1.340 39.364 38.000 0.040 0.000 1.266 193 I HN 0.408 nan 8.210 nan 0.000 0.434 194 R N 4.188 124.694 120.500 0.010 0.000 2.480 194 R HA 0.823 5.169 4.340 0.009 0.000 0.306 194 R C -0.703 175.546 176.300 -0.086 0.000 0.958 194 R CA -0.682 55.357 56.100 -0.101 0.000 0.861 194 R CB 2.545 32.804 30.300 -0.068 0.000 1.171 194 R HN 0.735 nan 8.270 nan 0.000 0.445 195 A N 3.306 125.995 122.820 -0.218 0.000 2.355 195 A HA 0.730 5.055 4.320 0.009 0.000 0.317 195 A C -1.449 176.032 177.584 -0.172 0.000 1.094 195 A CA -0.578 51.428 52.037 -0.050 0.000 0.764 195 A CB 0.823 19.838 19.000 0.025 0.000 1.230 195 A HN 0.702 nan 8.150 nan 0.000 0.448 196 Y N 0.775 121.166 120.300 0.151 0.000 2.512 196 Y HA 0.563 5.118 4.550 0.009 0.000 0.348 196 Y C -0.184 175.815 175.900 0.164 0.000 0.990 196 Y CA -0.895 57.311 58.100 0.177 0.000 1.033 196 Y CB 2.308 40.838 38.460 0.117 0.000 1.259 196 Y HN 0.500 nan 8.280 nan 0.000 0.461 197 L N 4.654 126.073 121.223 0.326 0.000 2.556 197 L HA 0.439 4.785 4.340 0.009 0.000 0.243 197 L C -2.897 174.100 176.870 0.212 0.000 1.331 197 L CA -1.726 53.254 54.840 0.234 0.000 0.927 197 L CB 0.962 43.122 42.059 0.169 0.000 1.219 197 L HN 0.406 nan 8.230 nan 0.000 0.490 198 P HA 0.077 nan 4.420 nan 0.000 0.261 198 P C -0.825 176.556 177.300 0.135 0.000 1.203 198 P CA 0.586 63.785 63.100 0.164 0.000 0.767 198 P CB 0.406 32.170 31.700 0.105 0.000 0.785 199 L N 3.601 124.911 121.223 0.144 0.000 2.313 199 L HA 0.518 4.863 4.340 0.009 0.000 0.283 199 L C 0.523 177.463 176.870 0.118 0.000 1.013 199 L CA -0.557 54.351 54.840 0.113 0.000 0.816 199 L CB 1.812 43.937 42.059 0.111 0.000 1.236 199 L HN 0.265 nan 8.230 nan 0.000 0.419 200 T N 1.017 115.625 114.554 0.090 0.000 2.809 200 T HA 0.654 5.010 4.350 0.009 0.000 0.296 200 T C -0.619 174.132 174.700 0.085 0.000 1.015 200 T CA -0.608 61.541 62.100 0.083 0.000 0.954 200 T CB 0.805 69.705 68.868 0.054 0.000 0.950 200 T HN 0.198 nan 8.240 nan 0.000 0.450 201 L N 4.421 125.716 121.223 0.120 0.000 2.384 201 L HA 0.672 5.018 4.340 0.009 0.000 0.261 201 L C 1.268 178.240 176.870 0.170 0.000 1.024 201 L CA 0.451 55.372 54.840 0.134 0.000 0.899 201 L CB 0.449 42.593 42.059 0.140 0.000 1.243 201 L HN 1.126 nan 8.230 nan 0.000 0.449 202 G N 2.503 111.362 108.800 0.098 0.000 2.675 202 G HA2 -0.398 3.567 3.960 0.009 0.000 0.312 202 G HA3 -0.398 3.567 3.960 0.009 0.000 0.312 202 G C 0.990 175.880 174.900 -0.016 0.000 1.186 202 G CA 0.624 45.765 45.100 0.067 0.000 0.965 202 G HN 0.491 nan 8.290 nan 0.000 0.548 203 N N 1.519 120.166 118.700 -0.088 0.000 2.254 203 N HA 0.140 4.885 4.740 0.009 0.000 0.190 203 N C 0.315 175.548 175.510 -0.462 0.000 1.107 203 N CA 0.373 53.182 53.050 -0.402 0.000 0.869 203 N CB 0.092 38.145 38.487 -0.723 0.000 0.983 203 N HN 0.662 nan 8.380 nan 0.000 0.487 204 H N 0.228 119.292 119.070 -0.011 0.000 2.481 204 H HA 0.374 4.935 4.556 0.009 0.000 0.339 204 H C -0.194 175.128 175.328 -0.009 0.000 1.131 204 H CA 0.193 56.280 56.048 0.066 0.000 1.301 204 H CB 1.407 31.324 29.762 0.257 0.000 1.476 204 H HN -0.170 nan 8.280 nan 0.000 0.529 205 S N 1.867 117.581 115.700 0.023 0.000 2.647 205 S HA 0.349 4.825 4.470 0.009 0.000 0.300 205 S C -0.611 174.076 174.600 0.145 0.000 1.129 205 S CA -0.683 57.570 58.200 0.089 0.000 1.029 205 S CB 1.366 64.632 63.200 0.111 0.000 1.007 205 S HN 0.311 nan 8.310 nan 0.000 0.484 206 V N 3.160 123.224 119.914 0.249 0.000 2.531 206 V HA 0.598 4.724 4.120 0.009 0.000 0.301 206 V C -0.492 175.798 176.094 0.327 0.000 1.034 206 V CA -0.591 61.897 62.300 0.313 0.000 0.865 206 V CB 2.077 34.068 31.823 0.281 0.000 0.995 206 V HN 0.865 nan 8.190 nan 0.000 0.424 207 T N 6.680 121.495 114.554 0.434 0.000 3.068 207 T HA 0.373 4.729 4.350 0.009 0.000 0.364 207 T C -2.787 172.202 174.700 0.482 0.000 1.161 207 T CA -0.958 61.400 62.100 0.430 0.000 1.155 207 T CB 1.598 70.729 68.868 0.439 0.000 1.060 207 T HN 0.466 nan 8.240 nan 0.000 0.513 208 P HA 0.435 nan 4.420 nan 0.000 0.278 208 P C -1.338 176.143 177.300 0.303 0.000 1.238 208 P CA -0.413 62.838 63.100 0.253 0.000 0.794 208 P CB 0.831 32.620 31.700 0.149 0.000 0.955 209 Y N -1.814 118.548 120.300 0.104 0.000 2.670 209 Y HA 0.809 5.364 4.550 0.009 0.000 0.334 209 Y C -1.181 174.670 175.900 -0.082 0.000 1.185 209 Y CA -1.020 57.050 58.100 -0.050 0.000 1.053 209 Y CB 0.742 39.103 38.460 -0.165 0.000 1.298 209 Y HN 0.273 nan 8.280 nan 0.000 0.459 210 T N 1.482 116.002 114.554 -0.056 0.000 2.923 210 T HA 0.573 4.928 4.350 0.009 0.000 0.311 210 T C -1.244 173.390 174.700 -0.110 0.000 1.183 210 T CA -1.062 60.983 62.100 -0.092 0.000 1.020 210 T CB 1.802 70.629 68.868 -0.067 0.000 1.165 210 T HN 0.645 nan 8.240 nan 0.000 0.482 211 R N 1.504 121.927 120.500 -0.129 0.000 2.409 211 R HA 0.543 4.889 4.340 0.009 0.000 0.313 211 R C -1.235 174.905 176.300 -0.267 0.000 0.953 211 R CA -0.801 55.194 56.100 -0.175 0.000 0.849 211 R CB 1.184 31.397 30.300 -0.145 0.000 1.171 211 R HN 0.391 nan 8.270 nan 0.000 0.458 212 I N 2.062 122.478 120.570 -0.257 0.000 2.328 212 I HA 0.216 4.392 4.170 0.009 0.000 0.287 212 I C 0.950 176.783 176.117 -0.473 0.000 1.012 212 I CA -0.161 60.944 61.300 -0.325 0.000 1.195 212 I CB 1.701 39.588 38.000 -0.188 0.000 1.350 212 I HN 0.599 nan 8.210 nan 0.000 0.464 213 G N 6.029 114.300 108.800 -0.882 0.000 2.343 213 G HA2 0.307 4.273 3.960 0.009 0.000 0.254 213 G HA3 0.307 4.273 3.960 0.009 0.000 0.254 213 G C 0.760 175.261 174.900 -0.665 0.000 1.277 213 G CA -0.253 43.887 45.100 -1.599 0.000 0.909 213 G HN 0.682 nan 8.290 nan 0.000 0.502 214 L N 1.087 122.151 121.223 -0.265 0.000 2.221 214 L HA 0.317 4.663 4.340 0.009 0.000 0.202 214 L C 0.659 177.612 176.870 0.139 0.000 1.074 214 L CA 0.553 55.391 54.840 -0.005 0.000 0.795 214 L CB 0.253 42.372 42.059 0.100 0.000 0.960 214 L HN 0.616 nan 8.230 nan 0.000 0.458 215 D N -1.070 119.531 120.400 0.335 0.000 2.842 215 D HA 0.298 4.944 4.640 0.009 0.000 0.248 215 D C -1.303 175.240 176.300 0.404 0.000 1.140 215 D CA -0.578 53.662 54.000 0.400 0.000 0.728 215 D CB 1.099 42.060 40.800 0.269 0.000 1.595 215 D HN 0.113 nan 8.370 nan 0.000 0.450 216 R N 1.777 122.417 120.500 0.232 0.000 2.594 216 R HA 0.758 5.104 4.340 0.009 0.000 0.265 216 R C -1.515 174.818 176.300 0.054 0.000 1.070 216 R CA -1.028 55.039 56.100 -0.056 0.000 0.909 216 R CB 1.217 31.176 30.300 -0.568 0.000 1.243 216 R HN 0.502 nan 8.270 nan 0.000 0.455 217 W N 1.739 123.021 121.300 -0.030 0.000 3.256 217 W HA 0.670 5.335 4.660 0.009 0.000 0.324 217 W C -1.205 175.318 176.519 0.006 0.000 1.196 217 W CA -0.737 56.595 57.345 -0.022 0.000 1.206 217 W CB 1.303 30.759 29.460 -0.006 0.000 1.385 217 W HN 0.937 nan 8.180 nan 0.000 0.522 218 S N 1.987 117.845 115.700 0.264 0.000 3.728 218 S HA 0.690 5.165 4.470 0.009 0.000 0.253 218 S C -0.963 173.798 174.600 0.268 0.000 1.032 218 S CA -0.606 57.686 58.200 0.153 0.000 1.323 218 S CB 1.638 64.817 63.200 -0.035 0.000 1.223 218 S HN 0.527 nan 8.310 nan 0.000 0.728 233 F N 1.370 121.210 119.950 -0.185 0.000 2.539 233 F HA 0.712 5.244 4.527 0.010 0.000 0.318 233 F C -0.671 174.862 175.800 -0.444 0.000 1.135 233 F CA -0.864 56.962 58.000 -0.290 0.000 0.915 233 F CB 1.177 40.084 39.000 -0.154 0.000 1.176 233 F HN 0.014 nan 8.300 nan 0.000 0.440 234 N N 2.427 120.630 118.700 -0.830 0.000 2.380 234 N HA 0.627 5.372 4.740 0.009 0.000 0.290 234 N C -1.586 173.345 175.510 -0.964 0.000 1.236 234 N CA -0.883 51.551 53.050 -1.027 0.000 0.780 234 N CB 3.000 40.641 38.487 -1.409 0.000 1.438 234 N HN 0.868 nan 8.380 nan 0.000 0.491 235 R N 0.270 120.423 120.500 -0.579 0.000 2.584 235 R HA 0.526 4.872 4.340 0.009 0.000 0.276 235 R C -1.711 174.531 176.300 -0.097 0.000 1.046 235 R CA -0.642 55.307 56.100 -0.251 0.000 0.906 235 R CB 1.260 31.505 30.300 -0.091 0.000 1.215 235 R HN 0.398 nan 8.270 nan 0.000 0.449 236 V N 0.282 120.237 119.914 0.069 0.000 2.735 236 V HA 1.020 5.145 4.120 0.009 0.000 0.310 236 V C -0.284 175.732 176.094 -0.129 0.000 1.061 236 V CA -0.264 62.032 62.300 -0.006 0.000 0.913 236 V CB 1.635 33.576 31.823 0.196 0.000 1.005 236 V HN 0.906 nan 8.190 nan 0.000 0.428 237 G N 2.108 110.563 108.800 -0.574 0.000 2.682 237 G HA2 0.729 4.695 3.960 0.009 0.000 0.290 237 G HA3 0.729 4.695 3.960 0.009 0.000 0.290 237 G C -2.173 172.485 174.900 -0.403 0.000 1.425 237 G CA -0.846 43.909 45.100 -0.575 0.000 0.807 237 G HN 1.285 nan 8.290 nan 0.000 0.482 238 L N 0.268 121.556 121.223 0.107 0.000 2.528 238 L HA 0.734 5.080 4.340 0.009 0.000 0.267 238 L C -1.778 175.393 176.870 0.502 0.000 0.961 238 L CA -0.875 54.147 54.840 0.303 0.000 0.866 238 L CB 1.585 43.784 42.059 0.233 0.000 1.248 238 L HN 0.545 nan 8.230 nan 0.000 0.404 239 F N 5.591 125.807 119.950 0.444 0.000 2.421 239 F HA 0.631 5.163 4.527 0.009 0.000 0.337 239 F C -1.600 174.415 175.800 0.358 0.000 1.105 239 F CA -0.356 57.874 58.000 0.383 0.000 1.049 239 F CB 1.225 40.414 39.000 0.315 0.000 1.139 239 F HN 0.556 nan 8.300 nan 0.000 0.479 240 Y N 4.281 124.038 120.300 -0.906 0.000 2.406 240 Y HA 0.701 5.256 4.550 0.008 0.000 0.340 240 Y C -0.842 174.544 175.900 -0.856 0.000 0.975 240 Y CA -1.046 56.714 58.100 -0.568 0.000 1.056 240 Y CB 1.939 40.303 38.460 -0.161 0.000 1.210 240 Y HN 0.816 nan 8.280 nan 0.000 0.448 241 G N 4.177 112.244 108.800 -1.221 0.000 2.662 241 G HA2 0.445 4.410 3.960 0.009 0.000 0.302 241 G HA3 0.445 4.410 3.960 0.009 0.000 0.302 241 G C -2.750 171.747 174.900 -0.672 0.000 1.389 241 G CA -0.698 43.992 45.100 -0.683 0.000 0.998 241 G HN 0.584 nan 8.290 nan 0.000 0.502 242 Y N 1.616 121.611 120.300 -0.508 0.000 2.376 242 Y HA 0.560 5.115 4.550 0.008 0.000 0.340 242 Y C -1.080 174.618 175.900 -0.336 0.000 0.965 242 Y CA -1.150 56.675 58.100 -0.459 0.000 1.078 242 Y CB 2.409 40.614 38.460 -0.425 0.000 1.193 242 Y HN 0.444 nan 8.280 nan 0.000 0.452 243 D N 5.305 125.065 120.400 -1.066 0.000 2.381 243 D HA 0.144 4.789 4.640 0.009 0.000 0.235 243 D C -0.116 175.685 176.300 -0.832 0.000 1.068 243 D CA -0.218 53.403 54.000 -0.631 0.000 0.832 243 D CB 0.738 41.326 40.800 -0.354 0.000 1.101 243 D HN 0.619 nan 8.370 nan 0.000 0.515 244 F N 2.084 121.895 119.950 -0.233 0.000 2.771 244 F HA 0.008 4.541 4.527 0.010 0.000 0.299 244 F C 1.859 177.642 175.800 -0.030 0.000 1.177 244 F CA 0.313 58.297 58.000 -0.027 0.000 1.450 244 F CB -0.005 39.081 39.000 0.142 0.000 1.114 244 F HN 0.472 nan 8.300 nan 0.000 0.587 245 Q N -0.193 119.644 119.800 0.062 0.000 2.406 245 Q HA -0.280 4.065 4.340 0.009 0.000 0.236 245 Q C 0.204 176.271 176.000 0.111 0.000 0.799 245 Q CA 0.900 56.733 55.803 0.050 0.000 1.286 245 Q CB -1.890 26.856 28.738 0.013 0.000 1.615 245 Q HN 0.625 nan 8.270 nan 0.000 0.621 246 N N -1.182 117.625 118.700 0.179 0.000 2.282 246 N HA 0.279 5.025 4.740 0.009 0.000 0.240 246 N C 0.986 176.633 175.510 0.229 0.000 1.182 246 N CA 0.779 53.941 53.050 0.188 0.000 0.874 246 N CB 1.103 39.703 38.487 0.189 0.000 1.126 246 N HN 0.324 nan 8.380 nan 0.000 0.516 247 G N -0.035 108.857 108.800 0.153 0.000 2.258 247 G HA2 -0.250 3.715 3.960 0.009 0.000 0.233 247 G HA3 -0.250 3.715 3.960 0.009 0.000 0.233 247 G C -0.413 174.521 174.900 0.056 0.000 1.006 247 G CA 0.178 45.268 45.100 -0.017 0.000 0.620 247 G HN 0.427 nan 8.290 nan 0.000 0.511 248 L N 2.603 124.020 121.223 0.323 0.000 2.312 248 L HA 0.771 5.117 4.340 0.009 0.000 0.281 248 L C 0.416 177.536 176.870 0.417 0.000 1.070 248 L CA 0.269 55.354 54.840 0.407 0.000 0.805 248 L CB 1.658 43.911 42.059 0.323 0.000 1.174 248 L HN 0.841 nan 8.230 nan 0.000 0.434 249 S N 4.002 119.919 115.700 0.361 0.000 2.556 249 S HA 0.887 5.363 4.470 0.009 0.000 0.271 249 S C -0.778 174.006 174.600 0.307 0.000 1.135 249 S CA -0.339 58.035 58.200 0.291 0.000 0.858 249 S CB 1.452 64.739 63.200 0.146 0.000 1.114 249 S HN 0.919 nan 8.310 nan 0.000 0.468 250 V N -1.061 119.017 119.914 0.273 0.000 3.102 250 V HA 1.031 5.156 4.120 0.009 0.000 0.312 250 V C -0.448 175.736 176.094 0.151 0.000 1.135 250 V CA -0.504 61.948 62.300 0.253 0.000 1.022 250 V CB 1.294 33.310 31.823 0.322 0.000 1.056 250 V HN 1.574 nan 8.190 nan 0.000 0.436 251 S N 2.028 117.817 115.700 0.148 0.000 2.556 251 S HA 0.893 5.369 4.470 0.009 0.000 0.271 251 S C -1.411 173.224 174.600 0.058 0.000 1.135 251 S CA -0.704 57.517 58.200 0.035 0.000 0.858 251 S CB 1.853 65.180 63.200 0.211 0.000 1.114 251 S HN 1.871 nan 8.310 nan 0.000 0.468 252 L N 0.837 122.036 121.223 -0.040 0.000 2.445 252 L HA 0.854 5.200 4.340 0.009 0.000 0.262 252 L C -1.077 175.774 176.870 -0.031 0.000 0.974 252 L CA -0.187 54.656 54.840 0.006 0.000 0.822 252 L CB 1.906 44.030 42.059 0.108 0.000 1.339 252 L HN 1.100 nan 8.230 nan 0.000 0.409 253 E N 2.918 123.094 120.200 -0.040 0.000 2.352 253 E HA 0.506 4.861 4.350 0.009 0.000 0.280 253 E C -2.132 174.483 176.600 0.025 0.000 0.930 253 E CA -0.513 55.998 56.400 0.185 0.000 0.765 253 E CB 1.623 31.634 29.700 0.518 0.000 1.219 253 E HN 0.582 nan 8.360 nan 0.000 0.434 254 Y N 0.797 121.326 120.300 0.383 0.000 2.512 254 Y HA 0.800 5.355 4.550 0.009 0.000 0.348 254 Y C -0.198 175.953 175.900 0.418 0.000 0.990 254 Y CA -0.615 57.703 58.100 0.364 0.000 1.033 254 Y CB 2.642 41.231 38.460 0.215 0.000 1.259 254 Y HN 0.620 nan 8.280 nan 0.000 0.461 255 A N 2.429 125.640 122.820 0.652 0.000 2.549 255 A HA 0.758 5.084 4.320 0.009 0.000 0.297 255 A C -2.396 175.522 177.584 0.557 0.000 1.061 255 A CA -0.574 51.755 52.037 0.487 0.000 0.690 255 A CB 1.290 20.539 19.000 0.415 0.000 1.287 255 A HN 0.560 nan 8.150 nan 0.000 0.402 256 F N 1.338 121.461 119.950 0.289 0.000 2.536 256 F HA 0.682 5.215 4.527 0.009 0.000 0.322 256 F C -0.362 175.635 175.800 0.329 0.000 1.144 256 F CA -0.530 57.642 58.000 0.286 0.000 0.924 256 F CB 1.589 40.746 39.000 0.262 0.000 1.181 256 F HN 0.743 nan 8.300 nan 0.000 0.438 257 E N 5.790 125.868 120.200 -0.204 0.000 2.277 257 E HA 0.652 5.007 4.350 0.009 0.000 0.266 257 E C -1.864 174.469 176.600 -0.445 0.000 0.901 257 E CA -0.682 55.578 56.400 -0.234 0.000 0.782 257 E CB 2.222 31.986 29.700 0.107 0.000 1.228 257 E HN 0.689 nan 8.360 nan 0.000 0.424 258 W N 2.344 123.298 121.300 -0.577 0.000 2.989 258 W HA 0.322 4.987 4.660 0.009 0.000 0.344 258 W C -0.637 175.736 176.519 -0.243 0.000 1.233 258 W CA -0.502 56.502 57.345 -0.567 0.000 1.187 258 W CB 0.705 29.795 29.460 -0.617 0.000 1.443 258 W HN 0.411 nan 8.180 nan 0.000 0.573 259 Q N 0.127 119.916 119.800 -0.019 0.000 2.631 259 Q HA 0.190 4.535 4.340 0.009 0.000 0.220 259 Q C -0.703 175.402 176.000 0.175 0.000 0.819 259 Q CA 0.982 56.797 55.803 0.020 0.000 0.914 259 Q CB 0.499 29.270 28.738 0.055 0.000 1.248 259 Q HN 0.617 nan 8.270 nan 0.000 0.629 268 K N 1.209 121.207 120.400 -0.670 0.000 2.185 268 K HA 0.607 4.932 4.320 0.009 0.000 0.269 268 K C -0.649 175.601 176.600 -0.583 0.000 0.987 268 K CA -0.454 55.507 56.287 -0.542 0.000 0.865 268 K CB 1.415 33.898 32.500 -0.028 0.000 1.090 268 K HN 0.024 nan 8.250 nan 0.000 0.450 269 F N 1.121 121.044 119.950 -0.045 0.000 2.576 269 F HA 0.385 4.918 4.527 0.009 0.000 0.313 269 F C 0.282 176.048 175.800 -0.057 0.000 1.078 269 F CA -0.923 57.070 58.000 -0.012 0.000 0.921 269 F CB 1.369 40.395 39.000 0.044 0.000 1.232 269 F HN 0.356 nan 8.300 nan 0.000 0.459 270 H N 1.036 120.410 119.070 0.507 0.000 2.637 270 H HA 0.372 4.933 4.556 0.009 0.000 0.363 270 H C -1.766 173.811 175.328 0.415 0.000 1.131 270 H CA -0.696 55.624 56.048 0.453 0.000 1.183 270 H CB 2.775 32.738 29.762 0.335 0.000 1.637 270 H HN 0.760 nan 8.280 nan 0.000 0.531 271 Y N 1.296 121.846 120.300 0.417 0.000 2.442 271 Y HA 0.593 5.148 4.550 0.009 0.000 0.344 271 Y C -1.702 174.353 175.900 0.257 0.000 0.976 271 Y CA -0.712 57.562 58.100 0.289 0.000 1.040 271 Y CB 1.450 40.059 38.460 0.248 0.000 1.228 271 Y HN 0.763 nan 8.280 nan 0.000 0.451 272 A N 3.425 125.826 122.820 -0.698 0.000 2.486 272 A HA 0.921 5.246 4.320 0.009 0.000 0.300 272 A C -0.927 176.129 177.584 -0.880 0.000 1.048 272 A CA -0.261 51.391 52.037 -0.642 0.000 0.696 272 A CB 1.449 20.304 19.000 -0.241 0.000 1.278 272 A HN 1.454 nan 8.150 nan 0.000 0.405 273 G N -0.554 107.901 108.800 -0.574 0.000 2.742 273 G HA2 0.652 4.618 3.960 0.009 0.000 0.296 273 G HA3 0.652 4.618 3.960 0.009 0.000 0.296 273 G C -1.879 172.985 174.900 -0.060 0.000 1.436 273 G CA -0.222 44.730 45.100 -0.246 0.000 0.928 273 G HN 1.673 nan 8.290 nan 0.000 0.520 274 V N 0.441 120.385 119.914 0.050 0.000 2.876 274 V HA 1.014 5.139 4.120 0.009 0.000 0.312 274 V C 0.135 176.328 176.094 0.165 0.000 1.085 274 V CA 0.385 62.743 62.300 0.097 0.000 0.945 274 V CB 2.059 33.933 31.823 0.084 0.000 1.017 274 V HN 1.606 nan 8.190 nan 0.000 0.428 275 G N 3.398 112.308 108.800 0.183 0.000 2.690 275 G HA2 0.713 4.679 3.960 0.009 0.000 0.291 275 G HA3 0.713 4.679 3.960 0.009 0.000 0.291 275 G C -1.418 173.611 174.900 0.216 0.000 1.403 275 G CA -0.032 45.200 45.100 0.220 0.000 0.864 275 G HN 1.574 nan 8.290 nan 0.000 0.480 276 V N -1.204 118.841 119.914 0.219 0.000 2.760 276 V HA 0.795 4.921 4.120 0.009 0.000 0.309 276 V C -0.998 175.234 176.094 0.230 0.000 1.077 276 V CA -1.161 61.265 62.300 0.210 0.000 0.910 276 V CB 1.854 33.768 31.823 0.153 0.000 1.008 276 V HN 0.822 nan 8.190 nan 0.000 0.424 277 N N 2.503 121.359 118.700 0.261 0.000 2.249 277 N HA 0.445 5.191 4.740 0.009 0.000 0.296 277 N C -2.296 173.393 175.510 0.298 0.000 1.051 277 N CA -0.336 52.883 53.050 0.282 0.000 0.815 277 N CB 2.919 41.593 38.487 0.313 0.000 1.487 277 N HN 0.998 nan 8.380 nan 0.000 0.475 278 Y N 1.947 122.350 120.300 0.173 0.000 2.331 278 Y HA 0.347 4.903 4.550 0.009 0.000 0.334 278 Y C -0.658 175.440 175.900 0.330 0.000 0.960 278 Y CA -0.463 57.748 58.100 0.184 0.000 1.130 278 Y CB 1.276 39.776 38.460 0.068 0.000 1.164 278 Y HN 0.420 nan 8.280 nan 0.000 0.458 279 S N 7.149 122.641 115.700 -0.347 0.000 2.451 279 S HA 0.766 5.242 4.470 0.009 0.000 0.301 279 S C -1.370 173.142 174.600 -0.145 0.000 1.116 279 S CA -0.392 57.747 58.200 -0.102 0.000 1.093 279 S CB 0.062 63.295 63.200 0.055 0.000 1.017 279 S HN 0.564 nan 8.310 nan 0.000 0.482 280 F N 1.803 121.580 119.950 -0.289 0.000 2.619 280 F HA 0.708 5.240 4.527 0.009 0.000 0.308 280 F C -0.859 174.966 175.800 0.042 0.000 1.097 280 F CA -1.271 56.713 58.000 -0.027 0.000 0.953 280 F CB 0.226 39.309 39.000 0.138 0.000 1.287 280 F HN 0.499 nan 8.300 nan 0.000 0.446 281 H N -0.532 118.737 119.070 0.333 0.000 2.858 281 H HA 0.698 5.259 4.556 0.009 0.000 0.318 281 H C -1.176 174.388 175.328 0.395 0.000 1.419 281 H CA -0.821 55.398 56.048 0.285 0.000 1.373 281 H CB 0.968 30.823 29.762 0.156 0.000 1.915 281 H HN 0.854 nan 8.280 nan 0.000 0.704 282 H N -0.231 119.070 119.070 0.386 0.000 2.865 282 H HA 0.410 4.972 4.556 0.009 0.000 0.372 282 H C -0.703 174.813 175.328 0.314 0.000 1.173 282 H CA -0.264 55.977 56.048 0.322 0.000 1.147 282 H CB 0.806 30.785 29.762 0.362 0.000 1.805 282 H HN 0.681 nan 8.280 nan 0.000 0.553 283 H N 0.000 118.840 119.070 -0.383 0.000 2.539 283 H HA 0.000 4.562 4.556 0.009 0.000 0.296 283 H CA 0.000 55.846 56.048 -0.336 0.000 1.023 283 H CB 0.000 29.581 29.762 -0.302 0.000 1.292 283 H HN 0.000 nan 8.280 nan 0.000 0.496