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 2wym_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKVKSITRES WILSTFPEWG SWLNEEIEQE QVAPGTFAMW WLGCTGIWLK DATA SEQUENCE SEGGTNVCVD FWCGTGKQSH GXXXXXXXXX XXXXXXXXXX QPNLRTTPFV DATA SEQUENCE LDPFAIRQID AVLATHDHND HIDVNVAAAV MQNCADDVPF IGPKTCVDLW DATA SEQUENCE IGWGVPKERC IVVKPGDVVK VKDIEIHALD AFXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXGMDDRAVN YLFKTPGGSL YHSGDSHYSN YYAKHGNEHQ IDVALGSYGE DATA SEQUENCE NPRGITDKMT SADMLRMGEA LNAKVVIPFH HDIWSNFQAD PQEIRVLWEM DATA SEQUENCE KKDRLKYGFK PFIWQVGGKF TWPLDKDNFE YHYPRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 K N 0.907 121.306 120.400 -0.002 0.000 2.147 3 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 3 K C 1.808 178.405 176.600 -0.004 0.000 1.049 3 K CA 1.793 58.079 56.287 -0.001 0.000 0.936 3 K CB -0.584 31.916 32.500 -0.000 0.000 0.722 3 K HN 0.806 nan 8.250 nan 0.000 0.446 4 V N -0.703 119.205 119.914 -0.010 0.000 3.590 4 V HA 0.001 4.121 4.120 -0.000 0.000 0.272 4 V C 1.448 177.536 176.094 -0.011 0.000 1.233 4 V CA 1.194 63.485 62.300 -0.016 0.000 1.182 4 V CB -0.448 31.363 31.823 -0.020 0.000 0.901 4 V HN 0.138 nan 8.190 nan 0.000 0.485 5 K N 1.378 121.775 120.400 -0.005 0.000 2.556 5 K HA 0.166 4.486 4.320 -0.000 0.000 0.201 5 K C 1.974 178.576 176.600 0.003 0.000 1.423 5 K CA 1.157 57.443 56.287 -0.003 0.000 1.010 5 K CB 0.023 32.522 32.500 -0.003 0.000 1.409 5 K HN 0.461 nan 8.250 nan 0.000 0.538 6 S N 0.361 116.064 115.700 0.005 0.000 2.425 6 S HA 0.187 4.657 4.470 -0.000 0.000 0.225 6 S C 0.875 175.487 174.600 0.019 0.000 1.024 6 S CA -0.107 58.099 58.200 0.010 0.000 0.951 6 S CB -0.432 62.773 63.200 0.009 0.000 0.796 6 S HN 0.221 nan 8.310 nan 0.000 0.498 7 I N 3.487 124.070 120.570 0.022 0.000 2.496 7 I HA 0.206 4.376 4.170 -0.000 0.000 0.285 7 I C 0.610 176.754 176.117 0.044 0.000 1.080 7 I CA -0.179 61.145 61.300 0.040 0.000 1.404 7 I CB 1.063 39.087 38.000 0.040 0.000 1.403 7 I HN 0.344 nan 8.210 nan 0.000 0.539 8 T N 2.441 117.037 114.554 0.070 0.000 2.942 8 T HA 0.347 4.697 4.350 -0.000 0.000 0.289 8 T C 0.934 175.718 174.700 0.140 0.000 1.044 8 T CA -0.896 61.249 62.100 0.075 0.000 1.023 8 T CB 1.938 70.841 68.868 0.057 0.000 1.123 8 T HN 0.613 nan 8.240 nan 0.000 0.512 9 R N 0.268 120.852 120.500 0.140 0.000 2.119 9 R HA -0.197 4.143 4.340 -0.000 0.000 0.246 9 R C 1.687 178.157 176.300 0.283 0.000 1.146 9 R CA 2.157 58.407 56.100 0.250 0.000 0.962 9 R CB -0.332 30.073 30.300 0.175 0.000 0.863 9 R HN 0.771 nan 8.270 nan 0.000 0.442 10 E N -0.100 120.187 120.200 0.146 0.000 2.072 10 E HA -0.121 4.228 4.350 -0.000 0.000 0.190 10 E C 2.051 178.693 176.600 0.071 0.000 0.982 10 E CA 1.730 58.177 56.400 0.078 0.000 0.803 10 E CB -0.068 29.652 29.700 0.033 0.000 0.755 10 E HN 0.474 nan 8.360 nan 0.000 0.453 11 S N -0.117 115.640 115.700 0.097 0.000 2.383 11 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 11 S C 1.908 176.582 174.600 0.124 0.000 1.026 11 S CA 0.762 59.010 58.200 0.081 0.000 0.981 11 S CB -0.777 62.466 63.200 0.073 0.000 0.818 11 S HN 0.533 nan 8.310 nan 0.000 0.472 12 W N 2.570 123.884 121.300 0.024 0.000 2.358 12 W HA 0.033 4.693 4.660 -0.000 0.000 0.303 12 W C 1.635 178.205 176.519 0.086 0.000 1.208 12 W CA 0.920 58.286 57.345 0.035 0.000 1.274 12 W CB -0.555 28.931 29.460 0.043 0.000 1.138 12 W HN 0.257 nan 8.180 nan 0.000 0.515 13 I N 0.555 120.987 120.570 -0.230 0.000 2.179 13 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 13 I C 2.468 178.511 176.117 -0.122 0.000 1.088 13 I CA 1.455 62.568 61.300 -0.312 0.000 1.357 13 I CB -0.797 37.064 38.000 -0.231 0.000 1.051 13 I HN -0.047 nan 8.210 nan 0.000 0.409 14 L N -0.136 121.032 121.223 -0.092 0.000 2.362 14 L HA -0.144 4.196 4.340 -0.000 0.000 0.219 14 L C 2.288 179.108 176.870 -0.082 0.000 1.134 14 L CA 0.793 55.587 54.840 -0.076 0.000 0.807 14 L CB -0.358 41.666 42.059 -0.059 0.000 0.927 14 L HN 0.201 nan 8.230 nan 0.000 0.447 15 S N -1.733 113.903 115.700 -0.107 0.000 2.470 15 S HA -0.029 4.441 4.470 -0.000 0.000 0.222 15 S C 1.835 176.323 174.600 -0.187 0.000 1.024 15 S CA 0.927 59.066 58.200 -0.102 0.000 0.931 15 S CB 0.310 63.486 63.200 -0.039 0.000 0.791 15 S HN 0.392 nan 8.310 nan 0.000 0.513 16 T N 0.938 115.269 114.554 -0.371 0.000 3.023 16 T HA 0.358 4.708 4.350 -0.000 0.000 0.249 16 T C -0.028 174.227 174.700 -0.742 0.000 1.050 16 T CA 0.343 62.057 62.100 -0.643 0.000 1.088 16 T CB 0.030 68.250 68.868 -1.080 0.000 0.946 16 T HN 0.178 nan 8.240 nan 0.000 0.480 17 F N 2.311 122.104 119.950 -0.261 0.000 2.522 17 F HA 0.518 5.045 4.527 -0.000 0.000 0.324 17 F C -2.205 173.491 175.800 -0.174 0.000 1.077 17 F CA -2.772 55.086 58.000 -0.235 0.000 0.944 17 F CB 0.768 39.555 39.000 -0.355 0.000 1.175 17 F HN -0.188 nan 8.300 nan 0.000 0.468 18 P HA 0.179 nan 4.420 nan 0.000 0.275 18 P C -0.078 177.292 177.300 0.116 0.000 1.228 18 P CA -0.202 62.966 63.100 0.113 0.000 0.786 18 P CB 1.201 32.977 31.700 0.126 0.000 0.927 19 E N 1.012 121.307 120.200 0.160 0.000 2.147 19 E HA -0.191 4.159 4.350 -0.000 0.000 0.199 19 E C 0.908 177.664 176.600 0.260 0.000 1.005 19 E CA 1.899 58.377 56.400 0.130 0.000 0.810 19 E CB -0.426 29.404 29.700 0.217 0.000 0.736 19 E HN 0.570 nan 8.360 nan 0.000 0.460 20 W N 0.340 121.629 121.300 -0.019 0.000 3.290 20 W HA 0.374 5.034 4.660 -0.000 0.000 0.287 20 W C 1.542 178.086 176.519 0.042 0.000 1.288 20 W CA 0.580 57.913 57.345 -0.020 0.000 1.725 20 W CB -0.458 29.004 29.460 0.003 0.000 1.103 20 W HN 0.245 nan 8.180 nan 0.000 0.670 21 G N 1.340 110.272 108.800 0.219 0.000 2.672 21 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.332 21 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.332 21 G C 1.109 176.109 174.900 0.167 0.000 1.213 21 G CA 2.093 47.281 45.100 0.146 0.000 0.980 21 G HN 0.565 nan 8.290 nan 0.000 0.548 22 S N -0.933 114.859 115.700 0.153 0.000 2.749 22 S HA 0.214 4.684 4.470 -0.000 0.000 0.246 22 S C 1.326 175.995 174.600 0.116 0.000 1.023 22 S CA 0.779 59.041 58.200 0.103 0.000 1.012 22 S CB 0.034 63.257 63.200 0.039 0.000 0.942 22 S HN 0.902 nan 8.310 nan 0.000 0.531 23 W N 1.857 123.169 121.300 0.021 0.000 2.318 23 W HA -0.189 4.471 4.660 -0.000 0.000 0.313 23 W C 1.365 177.880 176.519 -0.007 0.000 1.221 23 W CA 1.125 58.469 57.345 -0.003 0.000 1.266 23 W CB -0.546 28.895 29.460 -0.032 0.000 1.150 23 W HN 0.492 nan 8.180 nan 0.000 0.496 24 L N 1.669 123.093 121.223 0.337 0.000 2.072 24 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 24 L C 2.080 178.773 176.870 -0.296 0.000 1.079 24 L CA 2.394 57.288 54.840 0.090 0.000 0.752 24 L CB -1.309 40.851 42.059 0.169 0.000 0.906 24 L HN -0.082 nan 8.230 nan 0.000 0.436 25 N N -0.344 118.202 118.700 -0.256 0.000 2.060 25 N HA -0.262 4.478 4.740 -0.000 0.000 0.195 25 N C 1.666 176.963 175.510 -0.355 0.000 1.028 25 N CA 2.119 54.951 53.050 -0.364 0.000 0.861 25 N CB -0.122 38.243 38.487 -0.203 0.000 1.029 25 N HN 0.467 nan 8.380 nan 0.000 0.428 26 E N 0.120 120.158 120.200 -0.271 0.000 2.106 26 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 26 E C 1.742 178.143 176.600 -0.333 0.000 0.984 26 E CA 0.677 56.910 56.400 -0.279 0.000 0.806 26 E CB 0.014 29.550 29.700 -0.272 0.000 0.750 26 E HN 0.424 nan 8.360 nan 0.000 0.458 27 E N 0.676 120.641 120.200 -0.392 0.000 2.107 27 E HA -0.154 4.195 4.350 -0.000 0.000 0.191 27 E C 2.028 178.426 176.600 -0.337 0.000 0.982 27 E CA 0.611 56.816 56.400 -0.324 0.000 0.809 27 E CB 0.080 29.642 29.700 -0.230 0.000 0.756 27 E HN 0.220 nan 8.360 nan 0.000 0.459 28 I N 0.986 121.168 120.570 -0.646 0.000 2.252 28 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 28 I C 2.610 178.461 176.117 -0.444 0.000 1.102 28 I CA 1.235 61.971 61.300 -0.941 0.000 1.385 28 I CB -0.251 36.871 38.000 -1.462 0.000 1.064 28 I HN 0.215 nan 8.210 nan 0.000 0.414 29 E N 0.607 120.592 120.200 -0.358 0.000 2.058 29 E HA -0.269 4.080 4.350 -0.000 0.000 0.194 29 E C 2.172 178.707 176.600 -0.110 0.000 0.997 29 E CA 1.196 57.482 56.400 -0.189 0.000 0.801 29 E CB 0.076 29.669 29.700 -0.179 0.000 0.746 29 E HN 0.413 nan 8.360 nan 0.000 0.450 30 Q N 0.469 120.194 119.800 -0.125 0.000 2.369 30 Q HA -0.088 4.251 4.340 -0.000 0.000 0.206 30 Q C 0.240 176.239 176.000 -0.001 0.000 0.963 30 Q CA 0.526 56.287 55.803 -0.070 0.000 0.894 30 Q CB 0.010 28.686 28.738 -0.103 0.000 0.965 30 Q HN 0.181 nan 8.270 nan 0.000 0.475 31 E N 1.803 122.029 120.200 0.044 0.000 2.351 31 E HA -0.060 4.290 4.350 -0.000 0.000 0.266 31 E C -0.676 176.008 176.600 0.141 0.000 1.031 31 E CA 0.230 56.727 56.400 0.162 0.000 0.911 31 E CB 0.419 30.353 29.700 0.390 0.000 0.986 31 E HN -0.141 nan 8.360 nan 0.000 0.446 32 Q N 3.909 123.775 119.800 0.111 0.000 2.503 32 Q HA 0.216 4.556 4.340 -0.000 0.000 0.227 32 Q C -0.800 175.255 176.000 0.092 0.000 1.109 32 Q CA -0.539 55.316 55.803 0.087 0.000 0.922 32 Q CB 0.924 29.694 28.738 0.053 0.000 1.249 32 Q HN 0.335 nan 8.270 nan 0.000 0.530 33 V N 2.111 122.096 119.914 0.119 0.000 2.425 33 V HA 0.152 4.272 4.120 -0.000 0.000 0.276 33 V C 0.817 176.953 176.094 0.069 0.000 1.017 33 V CA -0.423 61.941 62.300 0.107 0.000 1.062 33 V CB -0.044 31.872 31.823 0.156 0.000 0.997 33 V HN 0.693 nan 8.190 nan 0.000 0.476 34 A N 9.283 132.123 122.820 0.033 0.000 2.445 34 A HA 0.475 4.795 4.320 -0.000 0.000 0.242 34 A C -1.814 175.783 177.584 0.023 0.000 1.075 34 A CA -1.088 50.958 52.037 0.015 0.000 0.777 34 A CB -0.242 18.747 19.000 -0.017 0.000 1.013 34 A HN 0.691 nan 8.150 nan 0.000 0.493 35 P HA 0.160 nan 4.420 nan 0.000 0.266 35 P C 0.898 178.208 177.300 0.016 0.000 1.195 35 P CA 1.560 64.678 63.100 0.031 0.000 0.768 35 P CB 0.632 32.346 31.700 0.024 0.000 0.838 36 G N 1.154 109.978 108.800 0.040 0.000 2.179 36 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.260 36 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.260 36 G C 0.255 175.161 174.900 0.010 0.000 0.977 36 G CA 0.537 45.654 45.100 0.027 0.000 0.641 36 G HN 0.949 nan 8.290 nan 0.000 0.533 37 T N -1.442 113.129 114.554 0.027 0.000 2.907 37 T HA 0.834 5.184 4.350 -0.000 0.000 0.290 37 T C -0.431 174.366 174.700 0.161 0.000 1.066 37 T CA -0.340 61.752 62.100 -0.013 0.000 1.012 37 T CB 2.551 71.343 68.868 -0.128 0.000 1.184 37 T HN 1.541 nan 8.240 nan 0.000 0.522 38 F N -0.424 119.605 119.950 0.132 0.000 2.588 38 F HA 0.914 5.441 4.527 -0.000 0.000 0.310 38 F C -0.584 175.242 175.800 0.043 0.000 1.082 38 F CA -1.528 56.536 58.000 0.106 0.000 0.929 38 F CB 1.159 40.237 39.000 0.129 0.000 1.254 38 F HN 0.888 nan 8.300 nan 0.000 0.455 39 A N 4.578 127.567 122.820 0.281 0.000 2.306 39 A HA 0.870 5.190 4.320 -0.000 0.000 0.330 39 A C -0.906 176.714 177.584 0.061 0.000 1.146 39 A CA -0.842 51.182 52.037 -0.021 0.000 0.827 39 A CB 1.541 20.453 19.000 -0.146 0.000 1.178 39 A HN 1.079 nan 8.150 nan 0.000 0.490 40 M N 2.013 121.443 119.600 -0.284 0.000 2.325 40 M HA 0.487 4.966 4.480 -0.000 0.000 0.285 40 M C -2.424 173.928 176.300 0.087 0.000 1.119 40 M CA -0.273 55.107 55.300 0.133 0.000 0.959 40 M CB 1.361 34.182 32.600 0.369 0.000 1.737 40 M HN 0.783 nan 8.290 nan 0.000 0.486 41 W N 3.741 125.383 121.300 0.570 0.000 2.702 41 W HA 0.356 5.016 4.660 -0.000 0.000 0.331 41 W C -1.324 175.353 176.519 0.262 0.000 1.049 41 W CA -0.608 56.994 57.345 0.430 0.000 1.230 41 W CB 1.592 31.188 29.460 0.226 0.000 1.408 41 W HN 0.724 nan 8.180 nan 0.000 0.492 42 W N 4.740 125.841 121.300 -0.331 0.000 2.338 42 W HA 0.417 5.077 4.660 -0.000 0.000 0.307 42 W C -0.310 176.043 176.519 -0.277 0.000 1.167 42 W CA -1.059 55.955 57.345 -0.550 0.000 1.208 42 W CB 0.576 29.180 29.460 -1.427 0.000 1.228 42 W HN 0.288 nan 8.180 nan 0.000 0.499 43 L N 6.867 128.140 121.223 0.083 0.000 2.910 43 L HA 0.452 4.792 4.340 -0.000 0.000 0.252 43 L C 0.941 177.674 176.870 -0.230 0.000 1.195 43 L CA 0.035 54.823 54.840 -0.086 0.000 1.003 43 L CB -0.724 41.367 42.059 0.052 0.000 1.328 43 L HN 0.708 nan 8.230 nan 0.000 0.540 44 G N -1.172 107.280 108.800 -0.579 0.000 2.719 44 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 44 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 44 G C -0.001 174.768 174.900 -0.218 0.000 1.201 44 G CA -0.737 44.002 45.100 -0.603 0.000 0.768 44 G HN 0.252 nan 8.290 nan 0.000 0.629 45 C N -0.482 118.671 119.300 -0.245 0.000 0.181 45 C HA -0.293 4.167 4.460 -0.000 0.000 0.017 45 C C 2.703 177.500 174.990 -0.322 0.000 0.173 45 C CA 3.516 62.306 59.018 -0.381 0.000 0.500 45 C CB -1.164 26.220 27.740 -0.594 0.000 3.212 45 C HN 2.802 nan 8.230 nan 0.000 1.118 46 T N 0.201 114.396 114.554 -0.600 0.000 3.176 46 T HA 0.466 4.816 4.350 -0.000 0.000 0.263 46 T C 0.438 175.229 174.700 0.152 0.000 1.021 46 T CA 0.992 62.693 62.100 -0.665 0.000 0.905 46 T CB -0.183 68.295 68.868 -0.650 0.000 1.057 46 T HN 1.729 nan 8.240 nan 0.000 0.558 47 G N 2.108 111.044 108.800 0.228 0.000 2.360 47 G HA2 0.518 4.478 3.960 -0.000 0.000 0.279 47 G HA3 0.518 4.478 3.960 -0.000 0.000 0.279 47 G C -0.495 174.681 174.900 0.460 0.000 1.189 47 G CA -0.386 44.930 45.100 0.361 0.000 0.941 47 G HN 0.447 nan 8.290 nan 0.000 0.445 48 I N 2.816 123.634 120.570 0.414 0.000 2.465 48 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 48 I C -0.814 175.453 176.117 0.249 0.000 1.014 48 I CA -1.315 60.225 61.300 0.400 0.000 1.093 48 I CB 2.045 40.318 38.000 0.455 0.000 1.267 48 I HN 0.516 nan 8.210 nan 0.000 0.431 49 W N 7.813 129.216 121.300 0.173 0.000 2.478 49 W HA 0.532 5.192 4.660 -0.000 0.000 0.318 49 W C -1.767 174.909 176.519 0.261 0.000 1.062 49 W CA -0.750 56.672 57.345 0.128 0.000 1.210 49 W CB 1.859 31.375 29.460 0.093 0.000 1.325 49 W HN 0.328 nan 8.180 nan 0.000 0.496 50 L N 6.378 127.643 121.223 0.069 0.000 2.385 50 L HA 0.494 4.834 4.340 -0.000 0.000 0.273 50 L C -1.019 175.956 176.870 0.174 0.000 0.990 50 L CA -0.458 54.445 54.840 0.105 0.000 0.821 50 L CB 1.801 43.682 42.059 -0.295 0.000 1.279 50 L HN 0.423 nan 8.230 nan 0.000 0.412 51 K N 3.171 123.792 120.400 0.367 0.000 2.545 51 K HA 0.547 4.867 4.320 -0.000 0.000 0.252 51 K C -0.510 176.243 176.600 0.255 0.000 0.948 51 K CA -0.401 56.094 56.287 0.347 0.000 0.827 51 K CB 1.294 34.133 32.500 0.565 0.000 1.128 51 K HN 0.821 nan 8.250 nan 0.000 0.429 52 S N 1.999 117.793 115.700 0.157 0.000 2.641 52 S HA 0.030 4.500 4.470 -0.000 0.000 0.261 52 S C 1.179 175.873 174.600 0.158 0.000 1.257 52 S CA -0.021 58.271 58.200 0.153 0.000 0.983 52 S CB 0.971 64.224 63.200 0.087 0.000 0.990 52 S HN 0.769 nan 8.310 nan 0.000 0.572 53 E N 0.087 120.374 120.200 0.145 0.000 2.204 53 E HA -0.020 4.330 4.350 -0.000 0.000 0.195 53 E C 1.543 178.196 176.600 0.088 0.000 0.990 53 E CA 1.021 57.489 56.400 0.113 0.000 0.821 53 E CB -0.913 28.846 29.700 0.099 0.000 0.750 53 E HN 0.770 nan 8.360 nan 0.000 0.477 54 G N 0.306 109.153 108.800 0.080 0.000 3.124 54 G HA2 0.241 4.201 3.960 -0.000 0.000 0.212 54 G HA3 0.241 4.201 3.960 -0.000 0.000 0.212 54 G C 1.012 175.950 174.900 0.062 0.000 1.181 54 G CA -0.089 45.047 45.100 0.061 0.000 0.803 54 G HN 0.537 nan 8.290 nan 0.000 0.529 55 G N -0.313 108.538 108.800 0.084 0.000 2.160 55 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.251 55 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.251 55 G C 0.343 175.292 174.900 0.082 0.000 1.008 55 G CA 0.349 45.505 45.100 0.093 0.000 0.724 55 G HN 0.595 nan 8.290 nan 0.000 0.514 56 T N 1.708 116.300 114.554 0.063 0.000 2.779 56 T HA 0.373 4.723 4.350 -0.000 0.000 0.296 56 T C 0.311 175.019 174.700 0.013 0.000 0.938 56 T CA -0.220 61.892 62.100 0.021 0.000 1.119 56 T CB 0.699 69.563 68.868 -0.007 0.000 0.891 56 T HN 0.323 nan 8.240 nan 0.000 0.526 57 N N 2.743 121.435 118.700 -0.014 0.000 2.419 57 N HA 0.460 5.200 4.740 -0.000 0.000 0.277 57 N C -1.041 174.230 175.510 -0.399 0.000 1.006 57 N CA -0.313 52.696 53.050 -0.070 0.000 0.923 57 N CB 2.074 40.670 38.487 0.181 0.000 1.140 57 N HN 0.275 nan 8.380 nan 0.000 0.488 58 V N 1.718 121.237 119.914 -0.658 0.000 2.709 58 V HA 0.313 4.433 4.120 -0.000 0.000 0.308 58 V C -0.575 174.901 176.094 -1.029 0.000 1.062 58 V CA -0.731 61.128 62.300 -0.734 0.000 0.901 58 V CB 2.387 33.869 31.823 -0.568 0.000 1.003 58 V HN 0.722 nan 8.190 nan 0.000 0.425 59 C N 6.090 124.874 119.300 -0.861 0.000 2.301 59 C HA 0.802 5.262 4.460 -0.000 0.000 0.323 59 C C -0.451 174.345 174.990 -0.324 0.000 1.265 59 C CA -0.298 58.312 59.018 -0.679 0.000 1.503 59 C CB 0.287 27.628 27.740 -0.665 0.000 2.195 59 C HN 0.687 nan 8.230 nan 0.000 0.477 60 V N 6.024 125.823 119.914 -0.192 0.000 2.495 60 V HA 0.487 4.607 4.120 -0.000 0.000 0.298 60 V C 0.074 176.233 176.094 0.107 0.000 1.031 60 V CA -0.341 61.911 62.300 -0.080 0.000 0.871 60 V CB 1.653 33.342 31.823 -0.224 0.000 0.988 60 V HN 0.918 nan 8.190 nan 0.000 0.432 61 D N 1.546 122.053 120.400 0.179 0.000 2.792 61 D HA -0.229 4.411 4.640 -0.000 0.000 0.231 61 D C -0.174 176.295 176.300 0.281 0.000 1.160 61 D CA 0.866 55.007 54.000 0.235 0.000 0.697 61 D CB -0.629 40.321 40.800 0.250 0.000 1.070 61 D HN 0.480 nan 8.370 nan 0.000 0.426 62 F N 0.901 120.930 119.950 0.131 0.000 2.519 62 F HA 0.294 4.820 4.527 -0.000 0.000 0.375 62 F C -0.003 175.896 175.800 0.166 0.000 1.084 62 F CA -0.891 57.182 58.000 0.123 0.000 1.147 62 F CB 0.044 39.110 39.000 0.111 0.000 1.088 62 F HN 0.052 nan 8.300 nan 0.000 0.555 63 W N 7.496 128.644 121.300 -0.254 0.000 2.532 63 W HA 0.447 5.107 4.660 -0.000 0.000 0.321 63 W C -1.092 175.137 176.519 -0.482 0.000 1.037 63 W CA -1.350 55.782 57.345 -0.356 0.000 1.220 63 W CB 1.436 30.717 29.460 -0.299 0.000 1.361 63 W HN 0.478 nan 8.180 nan 0.000 0.468 64 C N 5.615 124.357 119.300 -0.930 0.000 2.742 64 C HA 0.529 4.989 4.460 -0.000 0.000 0.283 64 C C 1.107 175.713 174.990 -0.639 0.000 1.451 64 C CA -0.072 58.569 59.018 -0.630 0.000 1.785 64 C CB -1.158 26.310 27.740 -0.454 0.000 2.664 64 C HN 0.788 nan 8.230 nan 0.000 0.544 65 G N 0.187 108.043 108.800 -1.573 0.000 2.583 65 G HA2 0.626 4.586 3.960 -0.000 0.000 0.280 65 G HA3 0.626 4.586 3.960 -0.000 0.000 0.280 65 G C -0.577 173.769 174.900 -0.923 0.000 1.376 65 G CA 0.094 44.575 45.100 -1.032 0.000 1.043 65 G HN 0.240 nan 8.290 nan 0.000 0.538 66 T N -2.735 111.686 114.554 -0.220 0.000 2.838 66 T HA 0.628 4.978 4.350 -0.000 0.000 0.292 66 T C 0.759 175.758 174.700 0.499 0.000 1.113 66 T CA 0.411 62.584 62.100 0.122 0.000 1.008 66 T CB 1.179 70.090 68.868 0.072 0.000 1.259 66 T HN 0.842 nan 8.240 nan 0.000 0.520 67 G N 1.022 110.170 108.800 0.580 0.000 2.735 67 G HA2 0.398 4.358 3.960 -0.000 0.000 0.192 67 G HA3 0.398 4.358 3.960 -0.000 0.000 0.192 67 G C -0.451 174.564 174.900 0.191 0.000 1.547 67 G CA -0.382 44.991 45.100 0.454 0.000 1.080 67 G HN 0.688 nan 8.290 nan 0.000 0.569 68 K N 0.297 120.751 120.400 0.089 0.000 2.436 68 K HA 0.107 4.427 4.320 -0.000 0.000 0.275 68 K C 0.542 177.181 176.600 0.065 0.000 0.999 68 K CA 0.401 56.712 56.287 0.040 0.000 0.980 68 K CB 1.354 33.840 32.500 -0.022 0.000 0.919 68 K HN 0.515 nan 8.250 nan 0.000 0.484 69 Q N -0.024 119.806 119.800 0.051 0.000 2.164 69 Q HA 0.116 4.456 4.340 -0.000 0.000 0.226 69 Q C -0.187 175.853 176.000 0.067 0.000 0.813 69 Q CA -0.104 55.732 55.803 0.056 0.000 0.978 69 Q CB 1.250 30.008 28.738 0.034 0.000 1.149 69 Q HN 0.526 nan 8.270 nan 0.000 0.489 70 S N -1.861 113.879 115.700 0.067 0.000 2.588 70 S HA 0.288 4.758 4.470 -0.000 0.000 0.269 70 S C -0.652 174.011 174.600 0.105 0.000 1.157 70 S CA -0.518 57.746 58.200 0.107 0.000 0.824 70 S CB 0.905 64.150 63.200 0.076 0.000 1.126 70 S HN 0.209 nan 8.310 nan 0.000 0.464 71 H N 1.178 120.258 119.070 0.017 0.000 2.384 71 H HA 0.334 4.889 4.556 -0.000 0.000 0.300 71 H C 1.271 176.605 175.328 0.010 0.000 1.057 71 H CA 1.726 57.783 56.048 0.014 0.000 1.370 71 H CB -0.080 29.691 29.762 0.014 0.000 1.417 71 H HN 0.599 nan 8.280 nan 0.000 0.527 93 P HA 0.097 nan 4.420 nan 0.000 0.212 93 P C -0.944 176.319 177.300 -0.062 0.000 1.816 93 P CA -0.214 62.833 63.100 -0.089 0.000 0.944 93 P CB -0.543 31.117 31.700 -0.066 0.000 1.896 94 N N 1.987 120.601 118.700 -0.143 0.000 2.401 94 N HA 0.108 4.848 4.740 -0.000 0.000 0.255 94 N C -0.772 174.737 175.510 -0.001 0.000 1.110 94 N CA -0.157 52.772 53.050 -0.202 0.000 0.949 94 N CB 0.898 38.888 38.487 -0.829 0.000 1.110 94 N HN 0.168 nan 8.380 nan 0.000 0.490 95 L N 1.314 122.684 121.223 0.244 0.000 2.322 95 L HA 0.441 4.781 4.340 -0.000 0.000 0.281 95 L C 0.832 177.999 176.870 0.495 0.000 1.014 95 L CA -1.049 53.979 54.840 0.314 0.000 0.815 95 L CB 1.899 44.076 42.059 0.196 0.000 1.247 95 L HN 0.440 nan 8.230 nan 0.000 0.421 96 R N 0.818 121.597 120.500 0.464 0.000 2.421 96 R HA 0.095 4.435 4.340 -0.000 0.000 0.305 96 R C 0.540 176.934 176.300 0.157 0.000 1.039 96 R CA 0.355 56.626 56.100 0.285 0.000 1.003 96 R CB 0.578 30.993 30.300 0.191 0.000 0.959 96 R HN 0.803 nan 8.270 nan 0.000 0.427 97 T N -0.609 113.997 114.554 0.087 0.000 3.054 97 T HA 0.114 4.464 4.350 -0.000 0.000 0.255 97 T C 0.274 174.959 174.700 -0.025 0.000 1.035 97 T CA -0.197 61.941 62.100 0.062 0.000 0.941 97 T CB 0.500 69.426 68.868 0.096 0.000 1.026 97 T HN 0.398 nan 8.240 nan 0.000 0.533 98 T N 4.979 119.461 114.554 -0.120 0.000 2.794 98 T HA 0.516 4.866 4.350 -0.000 0.000 0.280 98 T C -2.532 172.039 174.700 -0.215 0.000 0.987 98 T CA -1.293 60.667 62.100 -0.234 0.000 0.993 98 T CB 1.923 70.548 68.868 -0.404 0.000 0.939 98 T HN 0.134 nan 8.240 nan 0.000 0.449 99 P HA 0.321 nan 4.420 nan 0.000 0.275 99 P C -0.877 176.297 177.300 -0.210 0.000 1.266 99 P CA -0.615 62.456 63.100 -0.048 0.000 0.793 99 P CB 0.579 32.275 31.700 -0.007 0.000 1.074 100 F N -0.019 119.815 119.950 -0.194 0.000 2.350 100 F HA 0.087 4.614 4.527 -0.000 0.000 0.365 100 F C 1.518 177.120 175.800 -0.329 0.000 1.122 100 F CA -0.274 57.594 58.000 -0.220 0.000 1.139 100 F CB 0.424 39.356 39.000 -0.113 0.000 1.220 100 F HN 0.014 nan 8.300 nan 0.000 0.499 101 V N 1.384 121.031 119.914 -0.445 0.000 3.354 101 V HA 0.213 4.332 4.120 -0.000 0.000 0.258 101 V C 0.036 176.021 176.094 -0.183 0.000 1.159 101 V CA 0.430 62.253 62.300 -0.795 0.000 1.125 101 V CB -0.104 30.911 31.823 -1.348 0.000 0.774 101 V HN 0.461 nan 8.190 nan 0.000 0.464 102 L N 1.195 122.410 121.223 -0.012 0.000 2.386 102 L HA 0.689 5.028 4.340 -0.000 0.000 0.271 102 L C -1.137 175.887 176.870 0.256 0.000 0.993 102 L CA -0.308 54.576 54.840 0.072 0.000 0.819 102 L CB 1.878 43.870 42.059 -0.111 0.000 1.294 102 L HN 0.097 nan 8.230 nan 0.000 0.414 103 D N 5.991 126.498 120.400 0.179 0.000 2.347 103 D HA 0.292 4.932 4.640 -0.000 0.000 0.235 103 D C -1.827 174.602 176.300 0.215 0.000 1.149 103 D CA -1.956 52.169 54.000 0.208 0.000 0.850 103 D CB 1.955 42.850 40.800 0.158 0.000 1.061 103 D HN 0.337 nan 8.370 nan 0.000 0.487 104 P HA -0.119 nan 4.420 nan 0.000 0.217 104 P C 1.241 178.501 177.300 -0.068 0.000 1.150 104 P CA 0.821 64.016 63.100 0.159 0.000 0.832 104 P CB -0.007 31.624 31.700 -0.114 0.000 0.787 105 F N -0.150 119.857 119.950 0.095 0.000 2.802 105 F HA 0.174 4.701 4.527 -0.000 0.000 0.300 105 F C 2.239 178.062 175.800 0.038 0.000 1.168 105 F CA 0.468 58.499 58.000 0.052 0.000 1.433 105 F CB -0.526 38.484 39.000 0.017 0.000 1.115 105 F HN -0.039 nan 8.300 nan 0.000 0.582 106 A N -0.229 122.686 122.820 0.158 0.000 2.348 106 A HA 0.300 4.620 4.320 -0.000 0.000 0.224 106 A C 0.780 178.376 177.584 0.021 0.000 1.227 106 A CA -0.261 51.822 52.037 0.078 0.000 0.885 106 A CB -0.461 18.569 19.000 0.050 0.000 0.933 106 A HN 0.202 nan 8.150 nan 0.000 0.506 107 I N 0.736 121.326 120.570 0.034 0.000 2.533 107 I HA 0.096 4.266 4.170 -0.000 0.000 0.284 107 I C 1.338 177.483 176.117 0.046 0.000 1.109 107 I CA -0.319 61.000 61.300 0.032 0.000 1.412 107 I CB 0.712 38.789 38.000 0.127 0.000 1.396 107 I HN 0.224 nan 8.210 nan 0.000 0.543 108 R N 3.755 124.272 120.500 0.028 0.000 2.125 108 R HA 0.196 4.536 4.340 -0.000 0.000 0.195 108 R C 0.140 176.466 176.300 0.044 0.000 1.138 108 R CA 0.394 56.512 56.100 0.029 0.000 1.123 108 R CB -0.009 30.295 30.300 0.007 0.000 1.049 108 R HN 0.587 nan 8.270 nan 0.000 0.503 109 Q N 1.071 120.904 119.800 0.055 0.000 2.349 109 Q HA 0.469 4.809 4.340 -0.000 0.000 0.254 109 Q C -0.860 175.230 176.000 0.150 0.000 0.980 109 Q CA 0.036 55.883 55.803 0.074 0.000 0.924 109 Q CB 1.412 30.186 28.738 0.060 0.000 1.209 109 Q HN 0.163 nan 8.270 nan 0.000 0.445 110 I N 1.528 122.133 120.570 0.059 0.000 2.775 110 I HA 0.177 4.347 4.170 -0.000 0.000 0.295 110 I C -0.680 175.370 176.117 -0.113 0.000 1.287 110 I CA -0.248 61.031 61.300 -0.034 0.000 1.029 110 I CB 2.086 40.037 38.000 -0.083 0.000 1.282 110 I HN 0.611 nan 8.210 nan 0.000 0.426 111 D N 5.582 125.876 120.400 -0.176 0.000 2.423 111 D HA 0.344 4.984 4.640 -0.000 0.000 0.212 111 D C -0.069 176.097 176.300 -0.224 0.000 1.060 111 D CA 0.391 54.294 54.000 -0.162 0.000 0.872 111 D CB 1.407 42.134 40.800 -0.121 0.000 1.012 111 D HN 0.474 nan 8.370 nan 0.000 0.503 112 A N 0.610 123.238 122.820 -0.320 0.000 2.555 112 A HA 0.476 4.796 4.320 -0.000 0.000 0.297 112 A C -1.316 175.985 177.584 -0.472 0.000 1.060 112 A CA -0.526 51.290 52.037 -0.369 0.000 0.710 112 A CB 1.501 20.334 19.000 -0.279 0.000 1.282 112 A HN -0.106 nan 8.150 nan 0.000 0.399 113 V N 2.674 122.240 119.914 -0.580 0.000 2.398 113 V HA 0.624 4.744 4.120 -0.000 0.000 0.286 113 V C -0.620 175.277 176.094 -0.329 0.000 1.026 113 V CA -0.273 61.705 62.300 -0.538 0.000 0.868 113 V CB 1.052 32.361 31.823 -0.856 0.000 0.982 113 V HN 0.728 nan 8.190 nan 0.000 0.443 114 L N 4.058 125.211 121.223 -0.116 0.000 2.370 114 L HA 0.942 5.282 4.340 -0.000 0.000 0.266 114 L C 0.007 177.064 176.870 0.312 0.000 1.002 114 L CA -0.267 54.607 54.840 0.058 0.000 0.818 114 L CB 2.136 44.067 42.059 -0.214 0.000 1.325 114 L HN 0.746 nan 8.230 nan 0.000 0.418 115 A N -0.178 122.947 122.820 0.509 0.000 2.414 115 A HA 0.626 4.946 4.320 -0.000 0.000 0.306 115 A C 0.477 178.297 177.584 0.394 0.000 1.054 115 A CA 0.160 52.436 52.037 0.398 0.000 0.724 115 A CB 1.344 20.489 19.000 0.242 0.000 1.267 115 A HN 0.836 nan 8.150 nan 0.000 0.418 116 T N -0.698 114.033 114.554 0.295 0.000 2.894 116 T HA 0.220 4.570 4.350 -0.000 0.000 0.258 116 T C 0.660 175.436 174.700 0.126 0.000 1.043 116 T CA 1.557 63.752 62.100 0.158 0.000 1.141 116 T CB -0.637 68.368 68.868 0.229 0.000 0.873 116 T HN 1.093 nan 8.240 nan 0.000 0.449 117 H N -1.032 117.985 119.070 -0.089 0.000 2.960 117 H HA 0.557 5.113 4.556 -0.000 0.000 0.323 117 H C -0.401 174.873 175.328 -0.090 0.000 1.326 117 H CA -0.542 55.428 56.048 -0.129 0.000 1.124 117 H CB 0.558 30.211 29.762 -0.182 0.000 1.853 117 H HN 0.000 nan 8.280 nan 0.000 0.536 118 D N -0.944 119.416 120.400 -0.068 0.000 2.340 118 D HA -0.081 4.559 4.640 -0.000 0.000 0.220 118 D C 0.088 176.359 176.300 -0.050 0.000 1.039 118 D CA -0.100 53.827 54.000 -0.121 0.000 0.866 118 D CB -0.294 40.435 40.800 -0.118 0.000 0.913 118 D HN 0.604 nan 8.370 nan 0.000 0.523 119 H N 1.204 120.172 119.070 -0.170 0.000 2.948 119 H HA -0.062 4.494 4.556 -0.000 0.000 0.351 119 H C 1.130 176.404 175.328 -0.090 0.000 1.079 119 H CA 0.195 56.192 56.048 -0.085 0.000 1.407 119 H CB 1.000 30.755 29.762 -0.011 0.000 1.373 119 H HN -0.055 nan 8.280 nan 0.000 0.605 120 N N 2.431 120.805 118.700 -0.543 0.000 2.132 120 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 120 N C 0.594 175.738 175.510 -0.611 0.000 1.015 120 N CA 2.110 54.923 53.050 -0.394 0.000 0.864 120 N CB -0.045 38.243 38.487 -0.333 0.000 1.006 120 N HN 0.585 nan 8.380 nan 0.000 0.430 121 D N -1.686 118.188 120.400 -0.877 0.000 2.349 121 D HA -0.013 4.627 4.640 -0.000 0.000 0.224 121 D C 0.719 176.371 176.300 -1.080 0.000 1.029 121 D CA 0.695 53.835 54.000 -1.433 0.000 0.879 121 D CB -0.072 40.200 40.800 -0.881 0.000 0.906 121 D HN 0.596 nan 8.370 nan 0.000 0.528 122 H N -1.108 117.666 119.070 -0.494 0.000 3.241 122 H HA 0.336 4.892 4.556 -0.000 0.000 0.260 122 H C 0.267 175.570 175.328 -0.042 0.000 1.084 122 H CA -0.134 55.767 56.048 -0.244 0.000 1.203 122 H CB 2.108 31.626 29.762 -0.407 0.000 1.524 122 H HN 0.074 nan 8.280 nan 0.000 0.521 123 I N 1.191 121.825 120.570 0.107 0.000 2.647 123 I HA 0.241 4.410 4.170 -0.000 0.000 0.295 123 I C -1.615 174.718 176.117 0.360 0.000 1.078 123 I CA -0.650 60.788 61.300 0.229 0.000 1.048 123 I CB 3.082 41.117 38.000 0.058 0.000 1.239 123 I HN -0.046 nan 8.210 nan 0.000 0.421 124 D N 3.848 124.467 120.400 0.365 0.000 2.964 124 D HA 0.351 4.991 4.640 -0.000 0.000 0.234 124 D C 0.398 176.607 176.300 -0.151 0.000 1.223 124 D CA -0.552 53.516 54.000 0.114 0.000 0.889 124 D CB 2.226 43.037 40.800 0.017 0.000 1.609 124 D HN 0.213 nan 8.370 nan 0.000 0.523 125 V N 3.229 122.755 119.914 -0.647 0.000 2.379 125 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 125 V C 1.858 177.731 176.094 -0.369 0.000 1.044 125 V CA 1.176 62.892 62.300 -0.973 0.000 1.036 125 V CB -0.588 30.536 31.823 -1.164 0.000 0.664 125 V HN 0.646 nan 8.190 nan 0.000 0.453 126 N N 0.695 119.235 118.700 -0.266 0.000 2.244 126 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 126 N C 1.843 177.173 175.510 -0.300 0.000 1.016 126 N CA 1.347 54.296 53.050 -0.169 0.000 0.866 126 N CB -0.155 38.273 38.487 -0.097 0.000 0.980 126 N HN 0.426 nan 8.380 nan 0.000 0.430 127 V N 1.830 121.616 119.914 -0.214 0.000 2.379 127 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 127 V C 2.609 178.736 176.094 0.055 0.000 1.044 127 V CA 1.632 63.864 62.300 -0.114 0.000 1.036 127 V CB -0.904 30.920 31.823 0.001 0.000 0.664 127 V HN 0.249 nan 8.190 nan 0.000 0.453 128 A N 0.290 123.229 122.820 0.197 0.000 1.883 128 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 128 A C 2.445 180.132 177.584 0.172 0.000 1.186 128 A CA 2.237 54.482 52.037 0.347 0.000 0.624 128 A CB -0.864 18.426 19.000 0.484 0.000 0.822 128 A HN 0.564 nan 8.150 nan 0.000 0.444 129 A N -0.202 122.653 122.820 0.058 0.000 1.902 129 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 129 A C 2.527 180.145 177.584 0.058 0.000 1.181 129 A CA 2.261 54.339 52.037 0.068 0.000 0.623 129 A CB -1.068 17.991 19.000 0.098 0.000 0.818 129 A HN 1.077 nan 8.150 nan 0.000 0.443 130 A N -0.589 122.131 122.820 -0.167 0.000 1.877 130 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 130 A C 2.230 179.800 177.584 -0.022 0.000 1.186 130 A CA 1.853 53.727 52.037 -0.272 0.000 0.620 130 A CB -1.021 17.484 19.000 -0.825 0.000 0.822 130 A HN 0.429 nan 8.150 nan 0.000 0.443 131 V N 0.019 119.946 119.914 0.020 0.000 2.407 131 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 131 V C 2.663 178.823 176.094 0.110 0.000 1.055 131 V CA 1.927 64.266 62.300 0.064 0.000 1.049 131 V CB -0.686 31.158 31.823 0.035 0.000 0.662 131 V HN 0.494 nan 8.190 nan 0.000 0.455 132 M N -0.663 119.032 119.600 0.158 0.000 2.175 132 M HA -0.169 4.311 4.480 -0.000 0.000 0.264 132 M C 2.189 178.545 176.300 0.094 0.000 1.063 132 M CA 1.725 57.103 55.300 0.131 0.000 1.119 132 M CB -0.960 31.702 32.600 0.103 0.000 1.377 132 M HN 0.438 nan 8.290 nan 0.000 0.415 133 Q N -0.594 119.268 119.800 0.103 0.000 2.212 133 Q HA -0.035 4.305 4.340 -0.000 0.000 0.199 133 Q C 1.352 177.406 176.000 0.089 0.000 0.950 133 Q CA 0.831 56.695 55.803 0.102 0.000 0.863 133 Q CB 0.187 29.011 28.738 0.144 0.000 0.944 133 Q HN 0.495 nan 8.270 nan 0.000 0.465 134 N N -1.191 117.563 118.700 0.089 0.000 2.294 134 N HA 0.085 4.824 4.740 -0.000 0.000 0.186 134 N C -0.067 175.474 175.510 0.052 0.000 1.107 134 N CA 0.242 53.337 53.050 0.076 0.000 0.884 134 N CB 0.699 39.241 38.487 0.092 0.000 1.030 134 N HN 0.097 nan 8.380 nan 0.000 0.482 135 C N 0.385 119.713 119.300 0.047 0.000 2.668 135 C HA 0.825 5.285 4.460 -0.000 0.000 0.355 135 C C 0.821 175.826 174.990 0.024 0.000 1.277 135 C CA -1.562 57.474 59.018 0.029 0.000 1.787 135 C CB 0.880 28.628 27.740 0.013 0.000 2.233 135 C HN 0.348 nan 8.230 nan 0.000 0.495 136 A N 0.811 123.637 122.820 0.010 0.000 2.555 136 A HA 0.191 4.511 4.320 -0.000 0.000 0.233 136 A C 0.850 178.441 177.584 0.013 0.000 1.060 136 A CA 0.637 52.678 52.037 0.007 0.000 0.759 136 A CB -0.056 18.941 19.000 -0.004 0.000 0.995 136 A HN 1.001 nan 8.150 nan 0.000 0.506 137 D N 0.149 120.559 120.400 0.016 0.000 2.363 137 D HA -0.088 4.552 4.640 -0.000 0.000 0.220 137 D C 0.577 176.890 176.300 0.021 0.000 0.994 137 D CA 0.952 54.967 54.000 0.025 0.000 0.890 137 D CB 0.098 40.910 40.800 0.021 0.000 0.906 137 D HN 0.597 nan 8.370 nan 0.000 0.530 138 D N 0.460 120.863 120.400 0.005 0.000 2.349 138 D HA -0.045 4.595 4.640 -0.000 0.000 0.214 138 D C 0.300 176.586 176.300 -0.022 0.000 1.063 138 D CA -0.309 53.689 54.000 -0.004 0.000 0.847 138 D CB -0.281 40.513 40.800 -0.010 0.000 0.933 138 D HN 0.075 nan 8.370 nan 0.000 0.513 139 V N 3.536 123.429 119.914 -0.036 0.000 2.458 139 V HA 0.130 4.250 4.120 -0.000 0.000 0.287 139 V C -1.874 174.150 176.094 -0.116 0.000 1.009 139 V CA -0.775 61.460 62.300 -0.109 0.000 1.091 139 V CB 0.389 32.116 31.823 -0.160 0.000 0.960 139 V HN 0.171 nan 8.190 nan 0.000 0.476 140 P HA 0.340 nan 4.420 nan 0.000 0.282 140 P C -1.044 176.072 177.300 -0.306 0.000 1.249 140 P CA -0.470 62.561 63.100 -0.114 0.000 0.806 140 P CB 0.746 32.389 31.700 -0.095 0.000 0.984 141 F N 2.279 122.023 119.950 -0.343 0.000 2.332 141 F HA 0.413 4.940 4.527 -0.000 0.000 0.368 141 F C 0.599 176.193 175.800 -0.343 0.000 1.110 141 F CA -0.447 57.164 58.000 -0.649 0.000 1.087 141 F CB 0.510 38.794 39.000 -1.193 0.000 1.235 141 F HN 0.044 nan 8.300 nan 0.000 0.470 142 I N 3.033 123.570 120.570 -0.054 0.000 2.354 142 I HA 0.829 4.999 4.170 -0.000 0.000 0.292 142 I C 0.416 176.796 176.117 0.439 0.000 0.989 142 I CA -0.322 61.072 61.300 0.156 0.000 1.188 142 I CB 1.400 39.406 38.000 0.009 0.000 1.342 142 I HN 0.672 nan 8.210 nan 0.000 0.457 143 G N 6.116 115.190 108.800 0.458 0.000 2.451 143 G HA2 0.441 4.401 3.960 -0.000 0.000 0.292 143 G HA3 0.441 4.401 3.960 -0.000 0.000 0.292 143 G C -3.312 171.713 174.900 0.209 0.000 1.427 143 G CA -0.789 44.553 45.100 0.402 0.000 0.792 143 G HN 0.279 nan 8.290 nan 0.000 0.498 144 P HA 0.146 nan 4.420 nan 0.000 0.274 144 P C 0.673 177.974 177.300 0.002 0.000 1.260 144 P CA -0.202 62.907 63.100 0.014 0.000 0.793 144 P CB 1.316 32.991 31.700 -0.042 0.000 1.048 145 K N -0.139 120.252 120.400 -0.016 0.000 2.044 145 K HA -0.196 4.123 4.320 -0.000 0.000 0.210 145 K C 2.038 178.600 176.600 -0.063 0.000 1.049 145 K CA 2.358 58.631 56.287 -0.024 0.000 0.927 145 K CB -0.858 31.625 32.500 -0.029 0.000 0.713 145 K HN 0.384 nan 8.250 nan 0.000 0.443 146 T N -0.420 114.081 114.554 -0.088 0.000 2.833 146 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 146 T C 1.887 176.452 174.700 -0.226 0.000 1.054 146 T CA 1.594 63.615 62.100 -0.132 0.000 1.135 146 T CB -0.336 68.467 68.868 -0.108 0.000 0.869 146 T HN 0.461 nan 8.240 nan 0.000 0.466 147 C N 1.076 120.226 119.300 -0.249 0.000 2.486 147 C HA 0.070 4.529 4.460 -0.000 0.000 0.279 147 C C 2.804 177.484 174.990 -0.517 0.000 1.302 147 C CA 0.699 59.411 59.018 -0.510 0.000 1.720 147 C CB -1.021 26.424 27.740 -0.491 0.000 2.030 147 C HN 0.663 nan 8.230 nan 0.000 0.490 148 V N 0.120 119.995 119.914 -0.065 0.000 2.626 148 V HA -0.143 3.977 4.120 -0.000 0.000 0.252 148 V C 1.798 177.896 176.094 0.007 0.000 1.067 148 V CA 2.427 64.850 62.300 0.205 0.000 1.081 148 V CB -0.883 31.073 31.823 0.222 0.000 0.686 148 V HN 0.332 nan 8.190 nan 0.000 0.468 149 D N 1.076 121.404 120.400 -0.120 0.000 2.092 149 D HA -0.117 4.523 4.640 -0.000 0.000 0.193 149 D C 2.158 178.279 176.300 -0.298 0.000 0.994 149 D CA 2.020 55.921 54.000 -0.165 0.000 0.828 149 D CB -0.419 40.286 40.800 -0.158 0.000 0.963 149 D HN 0.468 nan 8.370 nan 0.000 0.450 150 L N -0.362 120.556 121.223 -0.508 0.000 2.042 150 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 150 L C 2.604 178.812 176.870 -1.103 0.000 1.076 150 L CA 0.900 55.176 54.840 -0.939 0.000 0.749 150 L CB -0.370 40.976 42.059 -1.189 0.000 0.893 150 L HN 0.189 nan 8.230 nan 0.000 0.432 151 W N 0.512 121.413 121.300 -0.666 0.000 2.335 151 W HA -0.178 4.482 4.660 -0.000 0.000 0.311 151 W C 2.475 178.835 176.519 -0.264 0.000 1.213 151 W CA 1.070 58.187 57.345 -0.379 0.000 1.274 151 W CB -0.810 28.496 29.460 -0.257 0.000 1.148 151 W HN 0.140 nan 8.180 nan 0.000 0.498 152 I N 0.066 120.630 120.570 -0.011 0.000 2.163 152 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 152 I C 2.691 178.784 176.117 -0.041 0.000 1.085 152 I CA 1.765 63.047 61.300 -0.030 0.000 1.347 152 I CB -1.245 36.736 38.000 -0.032 0.000 1.044 152 I HN -0.063 nan 8.210 nan 0.000 0.408 153 G N 0.069 108.790 108.800 -0.133 0.000 2.462 153 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 153 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 153 G C 1.221 176.153 174.900 0.053 0.000 1.121 153 G CA 0.281 45.321 45.100 -0.102 0.000 0.758 153 G HN 0.338 nan 8.290 nan 0.000 0.559 154 W N -0.267 121.048 121.300 0.025 0.000 2.658 154 W HA 0.336 4.996 4.660 -0.000 0.000 0.263 154 W C 1.835 178.361 176.519 0.013 0.000 1.274 154 W CA 0.674 58.037 57.345 0.029 0.000 1.343 154 W CB -0.366 29.130 29.460 0.061 0.000 1.106 154 W HN 0.400 nan 8.180 nan 0.000 0.615 155 G N -1.186 107.730 108.800 0.192 0.000 2.370 155 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.174 155 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.174 155 G C -0.388 174.526 174.900 0.022 0.000 1.002 155 G CA -0.426 44.730 45.100 0.092 0.000 0.730 155 G HN -0.076 nan 8.290 nan 0.000 0.497 156 V N 2.332 122.233 119.914 -0.021 0.000 2.555 156 V HA 0.353 4.473 4.120 -0.000 0.000 0.286 156 V C -1.447 174.580 176.094 -0.112 0.000 1.044 156 V CA -1.146 61.047 62.300 -0.178 0.000 1.026 156 V CB 1.049 32.581 31.823 -0.485 0.000 0.981 156 V HN 0.118 nan 8.190 nan 0.000 0.480 157 P HA 0.004 nan 4.420 nan 0.000 0.264 157 P C 0.758 178.035 177.300 -0.039 0.000 1.183 157 P CA 0.115 63.188 63.100 -0.045 0.000 0.763 157 P CB 0.523 32.206 31.700 -0.028 0.000 0.807 158 K N 3.198 123.588 120.400 -0.017 0.000 2.063 158 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 158 K C 1.203 177.806 176.600 0.005 0.000 1.048 158 K CA 1.679 57.964 56.287 -0.004 0.000 0.928 158 K CB 0.029 32.529 32.500 -0.002 0.000 0.713 158 K HN 0.448 nan 8.250 nan 0.000 0.442 159 E N -0.312 119.890 120.200 0.003 0.000 2.358 159 E HA -0.109 4.240 4.350 -0.000 0.000 0.195 159 E C 1.924 178.532 176.600 0.013 0.000 1.010 159 E CA 0.295 56.700 56.400 0.008 0.000 0.856 159 E CB 0.132 29.835 29.700 0.006 0.000 0.795 159 E HN 0.209 nan 8.360 nan 0.000 0.504 160 R N 0.153 120.659 120.500 0.010 0.000 2.236 160 R HA 0.037 4.377 4.340 -0.000 0.000 0.208 160 R C 0.109 176.442 176.300 0.055 0.000 1.036 160 R CA 0.081 56.199 56.100 0.030 0.000 1.001 160 R CB 0.159 30.477 30.300 0.030 0.000 0.896 160 R HN 0.098 nan 8.270 nan 0.000 0.464 161 C N 0.688 120.012 119.300 0.039 0.000 2.466 161 C HA 0.434 4.894 4.460 -0.000 0.000 0.379 161 C C 0.270 175.306 174.990 0.076 0.000 1.251 161 C CA -0.755 58.310 59.018 0.078 0.000 2.263 161 C CB 0.562 28.370 27.740 0.114 0.000 2.511 161 C HN 0.310 nan 8.230 nan 0.000 0.573 162 I N 2.546 123.173 120.570 0.095 0.000 2.411 162 I HA 0.246 4.416 4.170 -0.000 0.000 0.284 162 I C -0.040 176.147 176.117 0.116 0.000 1.012 162 I CA -0.222 61.124 61.300 0.077 0.000 1.119 162 I CB 1.187 39.211 38.000 0.041 0.000 1.261 162 I HN 0.406 nan 8.210 nan 0.000 0.448 163 V N 8.699 128.669 119.914 0.093 0.000 2.508 163 V HA 0.392 4.512 4.120 -0.000 0.000 0.281 163 V C -0.035 176.098 176.094 0.066 0.000 1.041 163 V CA 0.009 62.362 62.300 0.089 0.000 1.016 163 V CB 1.373 33.230 31.823 0.056 0.000 0.984 163 V HN 0.494 nan 8.190 nan 0.000 0.478 164 V N 4.420 124.378 119.914 0.073 0.000 2.823 164 V HA 0.758 4.878 4.120 -0.000 0.000 0.312 164 V C -0.526 175.572 176.094 0.008 0.000 1.072 164 V CA -1.036 61.293 62.300 0.048 0.000 0.937 164 V CB 1.807 33.682 31.823 0.088 0.000 1.013 164 V HN 0.893 nan 8.190 nan 0.000 0.430 165 K N 2.358 122.751 120.400 -0.011 0.000 2.400 165 K HA 0.635 4.955 4.320 -0.000 0.000 0.246 165 K C -2.987 173.589 176.600 -0.041 0.000 0.995 165 K CA -2.160 54.107 56.287 -0.034 0.000 0.840 165 K CB 2.327 34.814 32.500 -0.022 0.000 1.293 165 K HN 0.435 nan 8.250 nan 0.000 0.445 166 P HA -0.105 nan 4.420 nan 0.000 0.263 166 P C 0.543 177.855 177.300 0.020 0.000 1.175 166 P CA 1.309 64.395 63.100 -0.024 0.000 0.761 166 P CB 0.360 32.056 31.700 -0.006 0.000 0.794 167 G N 2.213 111.040 108.800 0.045 0.000 2.308 167 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.221 167 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.221 167 G C -0.044 174.877 174.900 0.036 0.000 1.032 167 G CA -0.275 44.866 45.100 0.067 0.000 0.623 167 G HN 0.513 nan 8.290 nan 0.000 0.506 168 D N 0.498 120.899 120.400 0.002 0.000 2.423 168 D HA 0.464 5.104 4.640 -0.000 0.000 0.238 168 D C 0.282 176.535 176.300 -0.078 0.000 1.142 168 D CA 0.437 54.422 54.000 -0.024 0.000 0.884 168 D CB 1.747 42.538 40.800 -0.015 0.000 1.199 168 D HN 0.330 nan 8.370 nan 0.000 0.438 169 V N 2.170 122.012 119.914 -0.120 0.000 2.482 169 V HA 0.244 4.364 4.120 -0.000 0.000 0.295 169 V C -0.177 175.822 176.094 -0.159 0.000 1.026 169 V CA -0.797 61.356 62.300 -0.246 0.000 0.856 169 V CB 2.001 33.613 31.823 -0.351 0.000 1.001 169 V HN 0.239 nan 8.190 nan 0.000 0.424 170 V N 4.401 124.227 119.914 -0.148 0.000 2.417 170 V HA 0.505 4.625 4.120 -0.000 0.000 0.291 170 V C -0.085 175.954 176.094 -0.092 0.000 1.024 170 V CA -0.946 61.297 62.300 -0.094 0.000 0.861 170 V CB 1.880 33.663 31.823 -0.067 0.000 0.985 170 V HN 0.775 nan 8.190 nan 0.000 0.436 171 K N 4.068 124.428 120.400 -0.067 0.000 2.299 171 K HA 0.480 4.800 4.320 -0.000 0.000 0.268 171 K C -0.995 175.580 176.600 -0.041 0.000 1.075 171 K CA -0.193 56.065 56.287 -0.048 0.000 0.936 171 K CB 0.993 33.472 32.500 -0.034 0.000 1.228 171 K HN 0.476 nan 8.250 nan 0.000 0.454 172 V N 6.918 126.806 119.914 -0.043 0.000 2.320 172 V HA 0.196 4.316 4.120 -0.000 0.000 0.265 172 V C 0.555 176.628 176.094 -0.036 0.000 1.048 172 V CA -0.504 61.765 62.300 -0.051 0.000 0.865 172 V CB 0.193 31.968 31.823 -0.080 0.000 1.043 172 V HN 0.948 nan 8.190 nan 0.000 0.474 173 K N 3.074 123.458 120.400 -0.027 0.000 1.721 173 K HA -0.293 4.027 4.320 -0.000 0.000 0.121 173 K C 1.030 177.631 176.600 0.000 0.000 1.152 173 K CA 2.130 58.410 56.287 -0.012 0.000 0.360 173 K CB -0.739 31.754 32.500 -0.011 0.000 0.626 173 K HN 0.918 nan 8.250 nan 0.000 0.878 174 D N 1.561 121.966 120.400 0.010 0.000 2.340 174 D HA 0.080 4.719 4.640 -0.000 0.000 0.220 174 D C 0.620 176.937 176.300 0.029 0.000 1.039 174 D CA 0.507 54.522 54.000 0.025 0.000 0.866 174 D CB -0.212 40.610 40.800 0.037 0.000 0.913 174 D HN 0.334 nan 8.370 nan 0.000 0.523 175 I N 1.112 121.691 120.570 0.015 0.000 2.315 175 I HA 0.144 4.314 4.170 -0.000 0.000 0.291 175 I C 0.267 176.402 176.117 0.031 0.000 1.006 175 I CA -0.619 60.696 61.300 0.025 0.000 1.265 175 I CB 1.298 39.300 38.000 0.003 0.000 1.387 175 I HN -0.142 nan 8.210 nan 0.000 0.475 176 E N 7.529 127.762 120.200 0.056 0.000 2.046 176 E HA 0.371 4.721 4.350 -0.000 0.000 0.279 176 E C -0.821 175.808 176.600 0.049 0.000 0.989 176 E CA -0.581 55.843 56.400 0.041 0.000 0.798 176 E CB 0.764 30.525 29.700 0.102 0.000 1.086 176 E HN 0.485 nan 8.360 nan 0.000 0.399 177 I N 4.888 125.423 120.570 -0.060 0.000 2.312 177 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 177 I C 0.140 176.128 176.117 -0.216 0.000 1.031 177 I CA -0.423 60.784 61.300 -0.154 0.000 1.293 177 I CB 0.633 38.527 38.000 -0.177 0.000 1.403 177 I HN 0.394 nan 8.210 nan 0.000 0.484 178 H N 5.966 124.893 119.070 -0.237 0.000 2.597 178 H HA 0.418 4.974 4.556 -0.000 0.000 0.303 178 H C -0.143 175.072 175.328 -0.188 0.000 1.057 178 H CA -0.678 55.260 56.048 -0.184 0.000 1.261 178 H CB 1.575 31.189 29.762 -0.247 0.000 1.397 178 H HN 0.699 nan 8.280 nan 0.000 0.461 179 A N 6.004 128.806 122.820 -0.031 0.000 2.396 179 A HA 0.388 4.708 4.320 -0.000 0.000 0.279 179 A C 0.017 177.519 177.584 -0.138 0.000 1.165 179 A CA -0.222 51.751 52.037 -0.107 0.000 0.824 179 A CB -0.103 18.867 19.000 -0.050 0.000 1.100 179 A HN 0.625 nan 8.150 nan 0.000 0.516 180 L N 1.355 122.424 121.223 -0.257 0.000 2.260 180 L HA 0.422 4.762 4.340 -0.000 0.000 0.265 180 L C -0.131 176.637 176.870 -0.170 0.000 1.015 180 L CA -1.257 53.473 54.840 -0.184 0.000 0.826 180 L CB 0.932 42.720 42.059 -0.452 0.000 1.373 180 L HN 0.534 nan 8.230 nan 0.000 0.450 181 D N 0.971 121.403 120.400 0.054 0.000 2.455 181 D HA 0.339 4.979 4.640 -0.000 0.000 0.241 181 D C -0.318 175.584 176.300 -0.664 0.000 1.138 181 D CA 0.314 54.240 54.000 -0.123 0.000 0.877 181 D CB 1.533 42.421 40.800 0.146 0.000 1.187 181 D HN 0.535 nan 8.370 nan 0.000 0.451 182 A N 2.002 124.321 122.820 -0.834 0.000 2.350 182 A HA 0.788 5.108 4.320 -0.000 0.000 0.318 182 A C -1.011 175.907 177.584 -1.110 0.000 1.132 182 A CA -0.599 50.758 52.037 -1.134 0.000 0.811 182 A CB 0.980 19.632 19.000 -0.580 0.000 1.313 182 A HN 0.440 nan 8.150 nan 0.000 0.454 205 M N 1.292 120.847 119.600 -0.075 0.000 2.236 205 M HA 0.260 4.740 4.480 -0.000 0.000 0.266 205 M C 1.591 177.827 176.300 -0.106 0.000 1.070 205 M CA 1.988 57.228 55.300 -0.099 0.000 1.137 205 M CB -0.418 32.113 32.600 -0.115 0.000 1.378 205 M HN 0.238 nan 8.290 nan 0.000 0.426 206 D N 0.442 120.789 120.400 -0.089 0.000 2.218 206 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 206 D C 1.093 177.350 176.300 -0.073 0.000 0.976 206 D CA 1.353 55.304 54.000 -0.083 0.000 0.853 206 D CB -0.243 40.522 40.800 -0.058 0.000 0.939 206 D HN 0.496 nan 8.370 nan 0.000 0.481 207 D N -1.144 119.217 120.400 -0.064 0.000 2.323 207 D HA 0.056 4.696 4.640 -0.000 0.000 0.209 207 D C 1.875 178.137 176.300 -0.063 0.000 0.973 207 D CA 0.388 54.355 54.000 -0.055 0.000 0.874 207 D CB 0.355 41.127 40.800 -0.048 0.000 0.930 207 D HN 0.038 nan 8.370 nan 0.000 0.521 208 R N -0.433 120.022 120.500 -0.075 0.000 2.191 208 R HA 0.481 4.821 4.340 -0.000 0.000 0.196 208 R C -0.368 175.888 176.300 -0.073 0.000 0.991 208 R CA 0.309 56.367 56.100 -0.070 0.000 1.075 208 R CB 0.734 30.996 30.300 -0.064 0.000 1.040 208 R HN 0.073 nan 8.270 nan 0.000 0.526 209 A N 0.429 123.175 122.820 -0.123 0.000 2.486 209 A HA 0.582 4.901 4.320 -0.000 0.000 0.300 209 A C -1.259 176.175 177.584 -0.250 0.000 1.048 209 A CA -0.636 51.298 52.037 -0.172 0.000 0.696 209 A CB 1.796 20.646 19.000 -0.251 0.000 1.278 209 A HN 0.037 nan 8.150 nan 0.000 0.405 210 V N -0.524 119.199 119.914 -0.319 0.000 3.049 210 V HA 0.706 4.826 4.120 -0.000 0.000 0.309 210 V C -0.930 174.816 176.094 -0.581 0.000 1.148 210 V CA -1.273 60.754 62.300 -0.454 0.000 0.990 210 V CB 2.017 33.542 31.823 -0.498 0.000 1.039 210 V HN 0.736 nan 8.190 nan 0.000 0.430 211 N N 1.122 119.482 118.700 -0.567 0.000 2.487 211 N HA 0.632 5.372 4.740 -0.000 0.000 0.292 211 N C -1.375 173.685 175.510 -0.751 0.000 1.108 211 N CA -0.222 52.486 53.050 -0.569 0.000 0.956 211 N CB 1.077 39.306 38.487 -0.431 0.000 1.176 211 N HN 0.770 nan 8.380 nan 0.000 0.484 212 Y N 0.401 120.391 120.300 -0.517 0.000 2.377 212 Y HA 0.488 5.038 4.550 -0.000 0.000 0.339 212 Y C -0.210 175.176 175.900 -0.857 0.000 1.011 212 Y CA -0.952 56.719 58.100 -0.716 0.000 1.093 212 Y CB 1.405 39.306 38.460 -0.930 0.000 1.201 212 Y HN 0.286 nan 8.280 nan 0.000 0.455 213 L N 4.574 125.454 121.223 -0.572 0.000 2.318 213 L HA 0.558 4.898 4.340 -0.000 0.000 0.277 213 L C -1.748 174.888 176.870 -0.390 0.000 1.008 213 L CA -0.550 54.033 54.840 -0.428 0.000 0.846 213 L CB -0.110 41.731 42.059 -0.362 0.000 1.220 213 L HN 0.382 nan 8.230 nan 0.000 0.423 214 F N 4.296 124.180 119.950 -0.111 0.000 2.405 214 F HA 0.361 4.888 4.527 -0.000 0.000 0.358 214 F C 0.691 176.403 175.800 -0.146 0.000 1.151 214 F CA -0.429 57.489 58.000 -0.136 0.000 1.161 214 F CB 0.323 39.191 39.000 -0.219 0.000 1.245 214 F HN 0.284 nan 8.300 nan 0.000 0.545 215 K N 2.888 123.335 120.400 0.078 0.000 2.273 215 K HA 0.247 4.567 4.320 -0.000 0.000 0.287 215 K C 0.426 177.061 176.600 0.059 0.000 1.089 215 K CA -0.375 55.946 56.287 0.057 0.000 0.909 215 K CB 0.662 33.221 32.500 0.099 0.000 1.123 215 K HN 0.637 nan 8.250 nan 0.000 0.473 216 T N -0.281 114.293 114.554 0.032 0.000 2.936 216 T HA 0.316 4.666 4.350 -0.000 0.000 0.282 216 T C -1.882 172.890 174.700 0.120 0.000 1.003 216 T CA -2.068 60.070 62.100 0.064 0.000 1.005 216 T CB 1.460 70.356 68.868 0.047 0.000 1.097 216 T HN 0.141 nan 8.240 nan 0.000 0.532 217 P HA 0.113 nan 4.420 nan 0.000 0.221 217 P C 1.683 179.085 177.300 0.170 0.000 1.150 217 P CA 0.812 63.987 63.100 0.125 0.000 0.800 217 P CB -0.319 31.440 31.700 0.098 0.000 0.787 218 G N -1.346 107.592 108.800 0.230 0.000 2.430 218 G HA2 0.303 4.263 3.960 -0.000 0.000 0.216 218 G HA3 0.303 4.263 3.960 -0.000 0.000 0.216 218 G C 0.726 175.912 174.900 0.477 0.000 1.146 218 G CA 0.792 46.073 45.100 0.302 0.000 0.793 218 G HN 0.572 nan 8.290 nan 0.000 0.537 219 G N -1.325 107.793 108.800 0.530 0.000 2.335 219 G HA2 0.503 4.463 3.960 -0.000 0.000 0.291 219 G HA3 0.503 4.463 3.960 -0.000 0.000 0.291 219 G C -1.188 173.853 174.900 0.234 0.000 1.261 219 G CA 0.304 45.717 45.100 0.521 0.000 0.871 219 G HN 0.975 nan 8.290 nan 0.000 0.491 220 S N -1.319 114.418 115.700 0.062 0.000 2.548 220 S HA 0.804 5.274 4.470 -0.000 0.000 0.286 220 S C -1.482 173.010 174.600 -0.180 0.000 1.098 220 S CA -0.736 57.402 58.200 -0.103 0.000 0.930 220 S CB 2.167 65.322 63.200 -0.074 0.000 1.070 220 S HN 1.623 nan 8.310 nan 0.000 0.480 221 L N 2.115 123.235 121.223 -0.172 0.000 2.409 221 L HA 0.587 4.927 4.340 -0.000 0.000 0.272 221 L C -1.857 175.049 176.870 0.060 0.000 0.980 221 L CA -0.627 54.161 54.840 -0.088 0.000 0.826 221 L CB 1.694 43.644 42.059 -0.181 0.000 1.268 221 L HN 0.886 nan 8.230 nan 0.000 0.407 222 Y N 4.747 124.995 120.300 -0.087 0.000 2.367 222 Y HA 0.376 4.926 4.550 -0.000 0.000 0.342 222 Y C -0.617 175.295 175.900 0.020 0.000 0.979 222 Y CA -0.179 57.884 58.100 -0.061 0.000 1.161 222 Y CB 0.324 38.705 38.460 -0.133 0.000 1.155 222 Y HN 0.621 nan 8.280 nan 0.000 0.503 223 H N 4.741 123.691 119.070 -0.201 0.000 2.641 223 H HA 0.181 4.737 4.556 -0.000 0.000 0.295 223 H C 0.432 175.721 175.328 -0.063 0.000 1.070 223 H CA 0.257 56.337 56.048 0.054 0.000 1.257 223 H CB 1.316 31.295 29.762 0.361 0.000 1.393 223 H HN 0.821 nan 8.280 nan 0.000 0.464 224 S N 2.552 118.360 115.700 0.179 0.000 2.593 224 S HA 0.141 4.611 4.470 -0.000 0.000 0.217 224 S C 1.414 176.220 174.600 0.343 0.000 0.966 224 S CA 0.248 58.644 58.200 0.327 0.000 0.914 224 S CB 0.135 63.653 63.200 0.530 0.000 0.776 224 S HN 0.939 nan 8.310 nan 0.000 0.523 225 G N 2.404 111.514 108.800 0.517 0.000 2.629 225 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.313 225 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.313 225 G C 0.055 175.200 174.900 0.407 0.000 1.217 225 G CA 0.616 46.019 45.100 0.505 0.000 0.994 225 G HN 0.515 nan 8.290 nan 0.000 0.549 226 D N 1.064 121.570 120.400 0.178 0.000 2.670 226 D HA 0.454 5.093 4.640 -0.000 0.000 0.255 226 D C 0.563 176.831 176.300 -0.053 0.000 1.286 226 D CA 0.352 54.433 54.000 0.135 0.000 0.830 226 D CB -0.199 40.694 40.800 0.155 0.000 1.065 226 D HN 0.318 nan 8.370 nan 0.000 0.486 227 S N 0.155 115.898 115.700 0.071 0.000 2.564 227 S HA 0.147 4.617 4.470 -0.000 0.000 0.278 227 S C 0.203 174.923 174.600 0.200 0.000 1.333 227 S CA -0.272 58.027 58.200 0.165 0.000 1.048 227 S CB 0.590 64.004 63.200 0.356 0.000 0.900 227 S HN 0.340 nan 8.310 nan 0.000 0.505 228 H N 0.187 119.381 119.070 0.207 0.000 2.639 228 H HA 0.199 4.755 4.556 -0.000 0.000 0.373 228 H C -0.223 175.249 175.328 0.240 0.000 1.372 228 H CA -0.089 56.080 56.048 0.201 0.000 1.448 228 H CB 0.169 30.003 29.762 0.119 0.000 1.544 228 H HN 0.623 nan 8.280 nan 0.000 0.615 229 Y N 0.277 120.736 120.300 0.265 0.000 2.497 229 Y HA 0.195 4.744 4.550 -0.000 0.000 0.334 229 Y C 0.246 176.064 175.900 -0.137 0.000 1.199 229 Y CA 0.412 58.629 58.100 0.194 0.000 1.425 229 Y CB 0.482 39.047 38.460 0.173 0.000 1.291 229 Y HN 0.478 nan 8.280 nan 0.000 0.562 230 S N 3.770 118.714 115.700 -1.261 0.000 2.569 230 S HA 0.330 4.800 4.470 -0.000 0.000 0.280 230 S C 0.117 174.026 174.600 -1.151 0.000 1.111 230 S CA -0.957 56.467 58.200 -1.294 0.000 0.887 230 S CB 0.981 62.771 63.200 -2.350 0.000 1.095 230 S HN 0.819 nan 8.310 nan 0.000 0.476 231 N N 1.568 119.940 118.700 -0.547 0.000 2.453 231 N HA -0.023 4.717 4.740 -0.000 0.000 0.183 231 N C 0.736 176.094 175.510 -0.253 0.000 1.041 231 N CA 0.864 53.762 53.050 -0.254 0.000 0.900 231 N CB -0.383 38.065 38.487 -0.065 0.000 0.961 231 N HN 0.629 nan 8.380 nan 0.000 0.443 232 Y N 0.218 120.155 120.300 -0.605 0.000 2.574 232 Y HA -0.118 4.432 4.550 -0.000 0.000 0.294 232 Y C 1.364 176.958 175.900 -0.510 0.000 1.142 232 Y CA 0.405 58.203 58.100 -0.504 0.000 1.314 232 Y CB -0.350 37.894 38.460 -0.359 0.000 0.991 232 Y HN 0.055 nan 8.280 nan 0.000 0.555 233 Y N -1.079 119.026 120.300 -0.326 0.000 2.207 233 Y HA -0.244 4.306 4.550 -0.000 0.000 0.287 233 Y C 2.481 178.259 175.900 -0.203 0.000 1.156 233 Y CA 0.776 58.743 58.100 -0.222 0.000 1.182 233 Y CB -1.098 37.169 38.460 -0.320 0.000 0.979 233 Y HN 0.093 nan 8.280 nan 0.000 0.521 234 A N -0.204 122.584 122.820 -0.054 0.000 1.969 234 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 234 A C 2.334 179.851 177.584 -0.112 0.000 1.169 234 A CA 1.605 53.607 52.037 -0.057 0.000 0.635 234 A CB -0.555 18.418 19.000 -0.046 0.000 0.810 234 A HN 0.400 nan 8.150 nan 0.000 0.445 235 K N -0.764 119.488 120.400 -0.247 0.000 2.026 235 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 235 K C 1.815 178.353 176.600 -0.103 0.000 1.048 235 K CA 1.769 57.880 56.287 -0.293 0.000 0.929 235 K CB -0.323 31.805 32.500 -0.619 0.000 0.713 235 K HN 0.758 nan 8.250 nan 0.000 0.439 236 H N -1.365 117.735 119.070 0.049 0.000 2.357 236 H HA -0.044 4.512 4.556 -0.000 0.000 0.301 236 H C 2.082 177.473 175.328 0.103 0.000 1.082 236 H CA 0.827 56.973 56.048 0.164 0.000 1.342 236 H CB -0.107 29.771 29.762 0.193 0.000 1.389 236 H HN 0.413 nan 8.280 nan 0.000 0.511 237 G N 0.680 109.547 108.800 0.111 0.000 2.432 237 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.219 237 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.219 237 G C 1.501 176.419 174.900 0.030 0.000 1.135 237 G CA 0.866 45.986 45.100 0.034 0.000 0.767 237 G HN 0.320 nan 8.290 nan 0.000 0.550 238 N N 0.808 119.515 118.700 0.011 0.000 2.135 238 N HA -0.028 4.712 4.740 -0.000 0.000 0.186 238 N C 1.993 177.480 175.510 -0.038 0.000 1.027 238 N CA 0.924 53.964 53.050 -0.017 0.000 0.849 238 N CB -0.228 38.234 38.487 -0.042 0.000 1.002 238 N HN 0.464 nan 8.380 nan 0.000 0.425 239 E N -0.590 119.580 120.200 -0.051 0.000 2.489 239 E HA 0.039 4.389 4.350 -0.000 0.000 0.193 239 E C -0.201 176.118 176.600 -0.469 0.000 1.057 239 E CA 0.383 56.654 56.400 -0.215 0.000 0.866 239 E CB 0.278 29.850 29.700 -0.214 0.000 0.916 239 E HN 0.408 nan 8.360 nan 0.000 0.500 240 H N -0.213 118.850 119.070 -0.011 0.000 2.961 240 H HA 0.181 4.737 4.556 -0.000 0.000 0.371 240 H C -0.997 174.309 175.328 -0.037 0.000 1.190 240 H CA -0.737 55.283 56.048 -0.046 0.000 1.138 240 H CB 1.510 31.229 29.762 -0.072 0.000 1.816 240 H HN -0.053 nan 8.280 nan 0.000 0.551 241 Q N 2.349 122.203 119.800 0.089 0.000 2.314 241 Q HA 0.419 4.759 4.340 -0.000 0.000 0.257 241 Q C -1.125 174.880 176.000 0.008 0.000 0.975 241 Q CA -0.298 55.530 55.803 0.042 0.000 0.933 241 Q CB 0.173 28.937 28.738 0.043 0.000 1.195 241 Q HN 0.432 nan 8.270 nan 0.000 0.426 242 I N 4.382 124.933 120.570 -0.031 0.000 2.406 242 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 242 I C -0.084 175.918 176.117 -0.191 0.000 0.999 242 I CA -0.645 60.596 61.300 -0.099 0.000 1.124 242 I CB 1.736 39.671 38.000 -0.108 0.000 1.289 242 I HN 0.750 nan 8.210 nan 0.000 0.441 243 D N 4.153 124.348 120.400 -0.342 0.000 2.527 243 D HA 0.124 4.764 4.640 -0.000 0.000 0.249 243 D C 0.299 176.190 176.300 -0.683 0.000 1.029 243 D CA 1.227 54.791 54.000 -0.726 0.000 0.951 243 D CB 0.540 40.510 40.800 -1.383 0.000 1.093 243 D HN 0.157 nan 8.370 nan 0.000 0.464 244 V N 0.905 120.500 119.914 -0.531 0.000 2.513 244 V HA 0.700 4.820 4.120 -0.000 0.000 0.299 244 V C -0.293 175.633 176.094 -0.281 0.000 1.035 244 V CA -0.860 61.207 62.300 -0.389 0.000 0.889 244 V CB 1.590 33.230 31.823 -0.306 0.000 0.988 244 V HN 0.236 nan 8.190 nan 0.000 0.440 245 A N 5.246 127.871 122.820 -0.326 0.000 2.356 245 A HA 0.904 5.224 4.320 -0.000 0.000 0.310 245 A C -1.161 176.195 177.584 -0.381 0.000 1.075 245 A CA -0.520 51.354 52.037 -0.272 0.000 0.746 245 A CB 1.145 19.947 19.000 -0.330 0.000 1.221 245 A HN 0.768 nan 8.150 nan 0.000 0.443 246 L N 1.862 122.845 121.223 -0.399 0.000 2.329 246 L HA 0.764 5.104 4.340 -0.000 0.000 0.279 246 L C 0.586 177.123 176.870 -0.555 0.000 1.014 246 L CA -0.300 54.077 54.840 -0.771 0.000 0.814 246 L CB 2.309 43.585 42.059 -1.304 0.000 1.257 246 L HN 0.850 nan 8.230 nan 0.000 0.424 247 G N 0.555 109.095 108.800 -0.433 0.000 2.638 247 G HA2 0.398 4.358 3.960 -0.000 0.000 0.302 247 G HA3 0.398 4.358 3.960 -0.000 0.000 0.302 247 G C -1.123 174.029 174.900 0.420 0.000 1.365 247 G CA -0.404 44.732 45.100 0.059 0.000 0.987 247 G HN 0.389 nan 8.290 nan 0.000 0.495 248 S N 1.045 117.078 115.700 0.555 0.000 2.457 248 S HA 0.194 4.664 4.470 -0.000 0.000 0.294 248 S C -0.601 174.241 174.600 0.404 0.000 1.201 248 S CA -0.076 58.430 58.200 0.510 0.000 1.112 248 S CB -0.312 63.083 63.200 0.324 0.000 1.018 248 S HN 0.444 nan 8.310 nan 0.000 0.511 249 Y N 2.736 123.224 120.300 0.314 0.000 2.457 249 Y HA 0.724 5.274 4.550 -0.000 0.000 0.333 249 Y C 0.317 176.370 175.900 0.255 0.000 1.119 249 Y CA -0.498 57.728 58.100 0.210 0.000 1.143 249 Y CB 1.456 39.973 38.460 0.095 0.000 1.230 249 Y HN 0.673 nan 8.280 nan 0.000 0.469 250 G N 3.255 111.818 108.800 -0.396 0.000 2.377 250 G HA2 0.280 4.240 3.960 -0.000 0.000 0.297 250 G HA3 0.280 4.240 3.960 -0.000 0.000 0.297 250 G C -2.056 172.764 174.900 -0.133 0.000 1.547 250 G CA -1.116 43.892 45.100 -0.154 0.000 0.833 250 G HN 0.543 nan 8.290 nan 0.000 0.583 251 E N 1.081 121.272 120.200 -0.015 0.000 2.052 251 E HA 0.272 4.622 4.350 -0.000 0.000 0.283 251 E C 0.259 176.799 176.600 -0.099 0.000 1.071 251 E CA -0.522 55.844 56.400 -0.056 0.000 0.851 251 E CB 0.133 29.800 29.700 -0.056 0.000 1.066 251 E HN 0.348 nan 8.360 nan 0.000 0.396 252 N N 5.726 124.402 118.700 -0.041 0.000 2.468 252 N HA 0.100 4.840 4.740 -0.000 0.000 0.265 252 N C -2.231 173.152 175.510 -0.211 0.000 1.199 252 N CA -0.864 52.130 53.050 -0.094 0.000 0.928 252 N CB 0.499 39.016 38.487 0.050 0.000 1.059 252 N HN 0.376 nan 8.380 nan 0.000 0.467 253 P HA 0.055 nan 4.420 nan 0.000 0.270 253 P C 0.123 177.354 177.300 -0.115 0.000 1.223 253 P CA -0.295 62.657 63.100 -0.245 0.000 0.785 253 P CB 0.691 32.215 31.700 -0.293 0.000 0.923 254 R N 1.506 121.958 120.500 -0.079 0.000 2.473 254 R HA 0.240 4.580 4.340 -0.000 0.000 0.315 254 R C 0.875 177.157 176.300 -0.030 0.000 0.972 254 R CA 1.215 57.290 56.100 -0.041 0.000 1.047 254 R CB -1.197 29.084 30.300 -0.031 0.000 0.932 254 R HN 0.842 nan 8.270 nan 0.000 0.411 255 G N 3.948 112.740 108.800 -0.012 0.000 2.141 255 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.231 255 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.231 255 G C -0.079 174.828 174.900 0.012 0.000 0.984 255 G CA -0.004 45.096 45.100 -0.000 0.000 0.660 255 G HN 0.576 nan 8.290 nan 0.000 0.525 256 I N 0.567 121.148 120.570 0.018 0.000 2.569 256 I HA 0.508 4.678 4.170 -0.000 0.000 0.290 256 I C -0.212 175.962 176.117 0.095 0.000 1.088 256 I CA -0.663 60.671 61.300 0.057 0.000 1.047 256 I CB 2.563 40.600 38.000 0.062 0.000 1.237 256 I HN 0.079 nan 8.210 nan 0.000 0.421 257 T N 2.740 117.373 114.554 0.131 0.000 2.893 257 T HA 0.350 4.700 4.350 -0.000 0.000 0.324 257 T C -0.333 174.533 174.700 0.276 0.000 1.082 257 T CA -0.194 62.017 62.100 0.186 0.000 0.983 257 T CB 0.551 69.516 68.868 0.163 0.000 1.005 257 T HN 0.655 nan 8.240 nan 0.000 0.475 258 D N 2.803 123.348 120.400 0.241 0.000 2.415 258 D HA 0.295 4.935 4.640 -0.000 0.000 0.269 258 D C 0.092 176.319 176.300 -0.121 0.000 1.099 258 D CA 0.329 54.395 54.000 0.110 0.000 0.865 258 D CB 0.670 41.568 40.800 0.163 0.000 1.359 258 D HN 0.354 nan 8.370 nan 0.000 0.506 259 K N 0.271 120.688 120.400 0.029 0.000 2.395 259 K HA 0.426 4.746 4.320 -0.000 0.000 0.247 259 K C -0.267 176.390 176.600 0.096 0.000 0.973 259 K CA -0.658 55.623 56.287 -0.009 0.000 0.828 259 K CB 2.054 34.566 32.500 0.020 0.000 1.272 259 K HN 0.003 nan 8.250 nan 0.000 0.439 260 M N 1.497 121.186 119.600 0.147 0.000 2.243 260 M HA 0.075 4.555 4.480 -0.000 0.000 0.341 260 M C 0.837 177.294 176.300 0.262 0.000 1.130 260 M CA 0.060 55.494 55.300 0.223 0.000 1.162 260 M CB 0.691 33.451 32.600 0.268 0.000 1.497 260 M HN 0.688 nan 8.290 nan 0.000 0.456 261 T N -1.334 113.357 114.554 0.228 0.000 2.816 261 T HA 0.200 4.550 4.350 -0.000 0.000 0.282 261 T C 1.245 176.145 174.700 0.333 0.000 0.993 261 T CA -0.392 61.861 62.100 0.256 0.000 0.994 261 T CB 0.845 69.806 68.868 0.155 0.000 1.025 261 T HN 0.771 nan 8.240 nan 0.000 0.529 262 S N 0.760 116.692 115.700 0.388 0.000 2.370 262 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 262 S C 2.368 177.019 174.600 0.085 0.000 1.033 262 S CA 0.803 59.109 58.200 0.177 0.000 1.011 262 S CB -1.272 62.035 63.200 0.179 0.000 0.852 262 S HN 1.018 nan 8.310 nan 0.000 0.457 263 A N 2.243 125.122 122.820 0.098 0.000 1.930 263 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 263 A C 1.946 179.526 177.584 -0.006 0.000 1.175 263 A CA 1.563 53.637 52.037 0.063 0.000 0.627 263 A CB -0.772 18.259 19.000 0.052 0.000 0.815 263 A HN 0.456 nan 8.150 nan 0.000 0.443 264 D N -0.521 119.867 120.400 -0.019 0.000 2.178 264 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 264 D C 1.975 178.254 176.300 -0.036 0.000 0.974 264 D CA 0.926 54.864 54.000 -0.103 0.000 0.841 264 D CB -0.263 40.550 40.800 0.022 0.000 0.953 264 D HN 0.254 nan 8.370 nan 0.000 0.478 265 M N 0.117 119.711 119.600 -0.010 0.000 2.080 265 M HA -0.105 4.375 4.480 -0.000 0.000 0.260 265 M C 2.348 178.531 176.300 -0.196 0.000 1.068 265 M CA 1.024 56.265 55.300 -0.098 0.000 1.109 265 M CB -0.916 31.591 32.600 -0.156 0.000 1.342 265 M HN 0.083 nan 8.290 nan 0.000 0.405 266 L N -1.153 120.011 121.223 -0.099 0.000 2.156 266 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 266 L C 2.586 179.354 176.870 -0.169 0.000 1.095 266 L CA 0.869 55.666 54.840 -0.071 0.000 0.770 266 L CB -0.588 41.570 42.059 0.164 0.000 0.914 266 L HN 0.297 nan 8.230 nan 0.000 0.439 267 R N -0.392 120.051 120.500 -0.095 0.000 2.092 267 R HA -0.134 4.205 4.340 -0.000 0.000 0.231 267 R C 2.307 178.642 176.300 0.058 0.000 1.119 267 R CA 1.261 57.330 56.100 -0.052 0.000 0.970 267 R CB -0.240 29.863 30.300 -0.328 0.000 0.864 267 R HN 0.340 nan 8.270 nan 0.000 0.440 268 M N 0.073 119.675 119.600 0.003 0.000 2.086 268 M HA -0.090 4.390 4.480 -0.000 0.000 0.261 268 M C 2.092 178.108 176.300 -0.475 0.000 1.067 268 M CA 2.119 57.292 55.300 -0.212 0.000 1.116 268 M CB -0.364 32.002 32.600 -0.391 0.000 1.348 268 M HN 0.267 nan 8.290 nan 0.000 0.407 269 G N -0.181 108.180 108.800 -0.731 0.000 2.442 269 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 269 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 269 G C 1.318 175.764 174.900 -0.756 0.000 1.141 269 G CA 1.223 45.606 45.100 -1.194 0.000 0.763 269 G HN 0.666 nan 8.290 nan 0.000 0.554 270 E N 0.311 120.286 120.200 -0.375 0.000 2.028 270 E HA 0.043 4.392 4.350 -0.000 0.000 0.190 270 E C 2.827 179.445 176.600 0.030 0.000 0.984 270 E CA 0.831 57.275 56.400 0.074 0.000 0.800 270 E CB -0.234 29.618 29.700 0.253 0.000 0.758 270 E HN 0.304 nan 8.360 nan 0.000 0.448 271 A N 0.989 123.814 122.820 0.007 0.000 1.933 271 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 271 A C 2.094 179.649 177.584 -0.049 0.000 1.175 271 A CA 1.072 53.125 52.037 0.027 0.000 0.628 271 A CB -0.517 18.549 19.000 0.110 0.000 0.814 271 A HN 0.329 nan 8.150 nan 0.000 0.444 272 L N -1.518 119.603 121.223 -0.170 0.000 2.554 272 L HA 0.042 4.382 4.340 -0.000 0.000 0.226 272 L C 0.251 177.039 176.870 -0.136 0.000 1.137 272 L CA 0.370 55.079 54.840 -0.219 0.000 0.863 272 L CB -0.616 41.175 42.059 -0.446 0.000 0.985 272 L HN 0.507 nan 8.230 nan 0.000 0.451 273 N N -0.307 118.348 118.700 -0.075 0.000 2.708 273 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 273 N C 0.330 175.829 175.510 -0.018 0.000 1.097 273 N CA 0.344 53.394 53.050 0.001 0.000 0.710 273 N CB -0.653 37.848 38.487 0.023 0.000 1.032 273 N HN 0.489 nan 8.380 nan 0.000 0.551 274 A N 0.191 122.947 122.820 -0.108 0.000 2.366 274 A HA 0.297 4.617 4.320 -0.000 0.000 0.250 274 A C 1.285 178.878 177.584 0.016 0.000 1.099 274 A CA 0.278 52.233 52.037 -0.137 0.000 0.794 274 A CB 0.476 19.303 19.000 -0.287 0.000 1.056 274 A HN 0.172 nan 8.150 nan 0.000 0.499 275 K N -0.757 119.636 120.400 -0.012 0.000 2.370 275 K HA 0.262 4.582 4.320 -0.000 0.000 0.194 275 K C -0.411 176.275 176.600 0.143 0.000 1.070 275 K CA 0.586 56.960 56.287 0.145 0.000 0.998 275 K CB 0.466 33.124 32.500 0.264 0.000 0.911 275 K HN 0.413 nan 8.250 nan 0.000 0.533 276 V N 1.549 121.452 119.914 -0.018 0.000 2.709 276 V HA 0.388 4.508 4.120 -0.000 0.000 0.308 276 V C -0.648 175.311 176.094 -0.226 0.000 1.062 276 V CA -1.024 61.227 62.300 -0.081 0.000 0.901 276 V CB 2.600 34.341 31.823 -0.136 0.000 1.003 276 V HN -0.270 nan 8.190 nan 0.000 0.425 277 V N 5.703 125.494 119.914 -0.204 0.000 2.407 277 V HA 0.546 4.666 4.120 -0.000 0.000 0.291 277 V C -0.496 175.436 176.094 -0.271 0.000 1.018 277 V CA -0.249 61.860 62.300 -0.319 0.000 0.842 277 V CB 1.637 33.210 31.823 -0.417 0.000 0.996 277 V HN 0.710 nan 8.190 nan 0.000 0.426 278 I N 8.038 128.396 120.570 -0.353 0.000 2.418 278 I HA 0.435 4.605 4.170 -0.000 0.000 0.287 278 I C -2.392 173.531 176.117 -0.323 0.000 1.008 278 I CA -2.060 59.054 61.300 -0.311 0.000 1.104 278 I CB 2.661 40.396 38.000 -0.443 0.000 1.264 278 I HN 0.403 nan 8.210 nan 0.000 0.438 279 P HA 0.298 nan 4.420 nan 0.000 0.278 279 P C -1.103 176.295 177.300 0.164 0.000 1.238 279 P CA 0.116 63.188 63.100 -0.046 0.000 0.794 279 P CB 0.767 32.336 31.700 -0.219 0.000 0.955 280 F N -1.165 118.877 119.950 0.154 0.000 2.869 280 F HA 0.518 5.045 4.527 -0.000 0.000 0.325 280 F C 0.861 176.945 175.800 0.473 0.000 1.184 280 F CA -1.162 56.904 58.000 0.110 0.000 0.951 280 F CB 0.944 39.672 39.000 -0.453 0.000 1.421 280 F HN 0.370 nan 8.300 nan 0.000 0.501 281 H N 0.647 119.882 119.070 0.274 0.000 4.580 281 H HA -0.214 4.342 4.556 -0.000 0.000 0.103 281 H C 1.538 176.923 175.328 0.096 0.000 0.617 281 H CA 2.169 58.228 56.048 0.019 0.000 1.189 281 H CB -1.637 28.096 29.762 -0.048 0.000 0.548 281 H HN 0.904 nan 8.280 nan 0.000 0.662 282 H N 1.313 120.628 119.070 0.408 0.000 2.546 282 H HA -0.002 4.554 4.556 -0.000 0.000 0.277 282 H C 1.573 177.068 175.328 0.277 0.000 1.004 282 H CA 1.212 57.444 56.048 0.306 0.000 1.231 282 H CB -0.151 29.814 29.762 0.339 0.000 1.382 282 H HN 0.660 nan 8.280 nan 0.000 0.580 283 D N 1.022 121.332 120.400 -0.150 0.000 2.183 283 D HA -0.115 4.525 4.640 -0.000 0.000 0.203 283 D C 2.020 178.242 176.300 -0.131 0.000 0.969 283 D CA 0.288 54.182 54.000 -0.177 0.000 0.842 283 D CB -0.292 40.276 40.800 -0.386 0.000 0.957 283 D HN 0.392 nan 8.370 nan 0.000 0.484 284 I N -0.468 119.995 120.570 -0.177 0.000 2.296 284 I HA 0.059 4.229 4.170 -0.000 0.000 0.242 284 I C 0.286 176.262 176.117 -0.235 0.000 1.087 284 I CA 0.406 61.471 61.300 -0.392 0.000 1.393 284 I CB 0.111 37.655 38.000 -0.761 0.000 1.093 284 I HN -0.039 nan 8.210 nan 0.000 0.421 285 W N 0.877 122.266 121.300 0.150 0.000 2.361 285 W HA 0.245 4.905 4.660 -0.000 0.000 0.309 285 W C 1.876 178.518 176.519 0.205 0.000 1.122 285 W CA -0.276 57.182 57.345 0.188 0.000 1.208 285 W CB 1.110 30.712 29.460 0.237 0.000 1.246 285 W HN 0.084 nan 8.180 nan 0.000 0.490 286 S N 1.052 117.024 115.700 0.453 0.000 2.365 286 S HA -0.349 4.121 4.470 -0.000 0.000 0.225 286 S C 1.545 176.286 174.600 0.236 0.000 1.039 286 S CA 1.897 60.264 58.200 0.278 0.000 1.033 286 S CB -0.507 62.821 63.200 0.213 0.000 0.887 286 S HN 0.699 nan 8.310 nan 0.000 0.447 287 N N 0.917 119.761 118.700 0.239 0.000 2.550 287 N HA -0.015 4.725 4.740 -0.000 0.000 0.186 287 N C 0.661 176.132 175.510 -0.065 0.000 1.110 287 N CA 0.632 53.721 53.050 0.064 0.000 0.912 287 N CB -0.745 37.731 38.487 -0.018 0.000 0.968 287 N HN 0.559 nan 8.380 nan 0.000 0.448 288 F N 0.636 120.676 119.950 0.150 0.000 2.653 288 F HA 0.250 4.776 4.527 -0.000 0.000 0.304 288 F C 1.014 176.873 175.800 0.098 0.000 1.092 288 F CA -0.740 57.330 58.000 0.115 0.000 1.279 288 F CB 0.023 39.120 39.000 0.161 0.000 1.044 288 F HN -0.019 nan 8.300 nan 0.000 0.564 289 Q N 2.370 122.313 119.800 0.238 0.000 2.520 289 Q HA 0.154 4.494 4.340 -0.000 0.000 0.320 289 Q C -0.438 175.642 176.000 0.134 0.000 1.104 289 Q CA 0.095 56.014 55.803 0.193 0.000 1.062 289 Q CB 0.359 29.190 28.738 0.154 0.000 1.005 289 Q HN 0.361 nan 8.270 nan 0.000 0.390 290 A N 4.234 127.144 122.820 0.151 0.000 2.387 290 A HA 0.422 4.742 4.320 -0.000 0.000 0.303 290 A C -1.202 176.501 177.584 0.198 0.000 1.145 290 A CA -0.763 51.309 52.037 0.058 0.000 0.801 290 A CB 1.659 20.474 19.000 -0.307 0.000 1.342 290 A HN 0.782 nan 8.150 nan 0.000 0.440 291 D N 0.607 121.138 120.400 0.219 0.000 2.412 291 D HA 0.417 5.057 4.640 -0.000 0.000 0.224 291 D C -1.626 174.877 176.300 0.338 0.000 1.093 291 D CA -1.935 52.215 54.000 0.251 0.000 0.850 291 D CB 1.345 42.249 40.800 0.174 0.000 1.046 291 D HN 0.117 nan 8.370 nan 0.000 0.507 292 P HA -0.147 nan 4.420 nan 0.000 0.225 292 P C 1.071 178.366 177.300 -0.008 0.000 1.148 292 P CA 0.635 63.753 63.100 0.031 0.000 0.779 292 P CB 0.487 32.190 31.700 0.004 0.000 0.780 293 Q N 0.434 120.277 119.800 0.072 0.000 2.291 293 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 293 Q C 1.960 177.997 176.000 0.061 0.000 0.976 293 Q CA 1.134 56.970 55.803 0.056 0.000 0.875 293 Q CB -0.383 28.397 28.738 0.070 0.000 0.927 293 Q HN 0.515 nan 8.270 nan 0.000 0.450 294 E N 0.266 120.520 120.200 0.089 0.000 2.118 294 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 294 E C 2.013 178.656 176.600 0.073 0.000 0.992 294 E CA 0.777 57.239 56.400 0.102 0.000 0.804 294 E CB -0.145 29.656 29.700 0.169 0.000 0.741 294 E HN 0.366 nan 8.360 nan 0.000 0.458 295 I N 0.687 121.250 120.570 -0.012 0.000 2.179 295 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 295 I C 2.623 178.804 176.117 0.107 0.000 1.088 295 I CA 0.997 62.285 61.300 -0.019 0.000 1.357 295 I CB -0.175 37.709 38.000 -0.193 0.000 1.051 295 I HN -0.000 nan 8.210 nan 0.000 0.409 296 R N 1.111 121.657 120.500 0.078 0.000 2.073 296 R HA -0.117 4.222 4.340 -0.000 0.000 0.234 296 R C 2.098 178.529 176.300 0.218 0.000 1.134 296 R CA 1.726 57.909 56.100 0.138 0.000 0.952 296 R CB -0.877 29.443 30.300 0.034 0.000 0.850 296 R HN 0.151 nan 8.270 nan 0.000 0.433 297 V N 0.925 120.920 119.914 0.135 0.000 2.343 297 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 297 V C 2.370 178.544 176.094 0.133 0.000 1.051 297 V CA 1.939 64.307 62.300 0.113 0.000 1.036 297 V CB -0.508 31.362 31.823 0.078 0.000 0.654 297 V HN 0.301 nan 8.190 nan 0.000 0.451 298 L N -1.694 119.625 121.223 0.159 0.000 2.056 298 L HA -0.189 4.150 4.340 -0.000 0.000 0.207 298 L C 2.336 179.342 176.870 0.228 0.000 1.078 298 L CA 2.065 57.003 54.840 0.164 0.000 0.749 298 L CB -0.560 41.600 42.059 0.169 0.000 0.901 298 L HN 0.518 nan 8.230 nan 0.000 0.433 299 W N 1.486 122.859 121.300 0.122 0.000 2.318 299 W HA -0.235 4.425 4.660 -0.000 0.000 0.313 299 W C 2.538 179.110 176.519 0.089 0.000 1.221 299 W CA 1.647 59.089 57.345 0.162 0.000 1.266 299 W CB -0.009 29.531 29.460 0.134 0.000 1.150 299 W HN 0.047 nan 8.180 nan 0.000 0.496 300 E N -0.114 120.194 120.200 0.181 0.000 2.130 300 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 300 E C 2.109 178.622 176.600 -0.145 0.000 0.998 300 E CA 2.119 58.493 56.400 -0.043 0.000 0.806 300 E CB -0.921 28.817 29.700 0.063 0.000 0.738 300 E HN 0.485 nan 8.360 nan 0.000 0.459 301 M N -0.258 119.301 119.600 -0.070 0.000 2.254 301 M HA -0.101 4.379 4.480 -0.000 0.000 0.265 301 M C 1.806 178.012 176.300 -0.157 0.000 1.066 301 M CA 1.334 56.583 55.300 -0.086 0.000 1.123 301 M CB 0.036 32.620 32.600 -0.027 0.000 1.388 301 M HN -0.091 nan 8.290 nan 0.000 0.425 302 K N -0.027 120.252 120.400 -0.202 0.000 2.370 302 K HA 0.041 4.361 4.320 -0.000 0.000 0.194 302 K C 1.759 177.994 176.600 -0.608 0.000 1.070 302 K CA 0.176 56.266 56.287 -0.329 0.000 0.998 302 K CB 0.205 32.574 32.500 -0.219 0.000 0.911 302 K HN 0.236 nan 8.250 nan 0.000 0.533 303 K N 1.270 121.269 120.400 -0.667 0.000 2.044 303 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 303 K C 1.006 177.280 176.600 -0.544 0.000 1.049 303 K CA 2.070 57.882 56.287 -0.792 0.000 0.927 303 K CB -0.228 31.495 32.500 -1.296 0.000 0.713 303 K HN -0.052 nan 8.250 nan 0.000 0.443 304 D N 0.509 120.657 120.400 -0.421 0.000 2.123 304 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 304 D C 2.166 178.322 176.300 -0.240 0.000 0.976 304 D CA 0.916 54.751 54.000 -0.275 0.000 0.831 304 D CB -0.164 40.508 40.800 -0.213 0.000 0.974 304 D HN 0.302 nan 8.370 nan 0.000 0.469 305 R N 0.164 120.509 120.500 -0.259 0.000 2.073 305 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 305 R C 1.512 177.672 176.300 -0.232 0.000 1.134 305 R CA 0.974 56.948 56.100 -0.211 0.000 0.952 305 R CB -0.070 30.114 30.300 -0.194 0.000 0.850 305 R HN 0.044 nan 8.270 nan 0.000 0.433 306 L N 1.231 122.233 121.223 -0.369 0.000 2.592 306 L HA 0.172 4.511 4.340 -0.000 0.000 0.227 306 L C 0.254 176.961 176.870 -0.272 0.000 1.127 306 L CA 0.783 55.399 54.840 -0.373 0.000 0.884 306 L CB -0.052 41.620 42.059 -0.646 0.000 1.065 306 L HN 0.123 nan 8.230 nan 0.000 0.457 307 K N -0.633 119.623 120.400 -0.239 0.000 3.077 307 K HA -0.252 4.068 4.320 -0.000 0.000 0.264 307 K C -0.720 175.881 176.600 0.001 0.000 1.008 307 K CA 0.229 56.451 56.287 -0.109 0.000 0.740 307 K CB -1.555 30.918 32.500 -0.044 0.000 1.273 307 K HN 0.062 nan 8.250 nan 0.000 0.477 308 Y N 0.449 120.669 120.300 -0.134 0.000 2.802 308 Y HA -0.023 4.527 4.550 -0.000 0.000 0.333 308 Y C 1.835 177.676 175.900 -0.098 0.000 1.244 308 Y CA 0.822 58.821 58.100 -0.168 0.000 1.558 308 Y CB 0.236 38.404 38.460 -0.487 0.000 1.233 308 Y HN 0.305 nan 8.280 nan 0.000 0.547 309 G N 3.932 112.867 108.800 0.225 0.000 2.985 309 G HA2 0.075 4.035 3.960 -0.000 0.000 0.209 309 G HA3 0.075 4.035 3.960 -0.000 0.000 0.209 309 G C 0.106 175.152 174.900 0.244 0.000 1.165 309 G CA -0.094 45.128 45.100 0.203 0.000 0.776 309 G HN 0.500 nan 8.290 nan 0.000 0.541 310 F N -1.309 118.765 119.950 0.206 0.000 2.585 310 F HA 0.875 5.402 4.527 -0.000 0.000 0.350 310 F C -0.231 175.683 175.800 0.190 0.000 1.074 310 F CA -1.936 56.136 58.000 0.120 0.000 1.032 310 F CB 1.587 40.575 39.000 -0.020 0.000 1.330 310 F HN -0.275 nan 8.300 nan 0.000 0.495 311 K N 1.406 121.891 120.400 0.143 0.000 2.422 311 K HA 0.508 4.828 4.320 -0.000 0.000 0.251 311 K C -2.943 173.515 176.600 -0.237 0.000 0.933 311 K CA -2.376 53.730 56.287 -0.302 0.000 0.798 311 K CB 2.414 34.708 32.500 -0.344 0.000 1.238 311 K HN 0.395 nan 8.250 nan 0.000 0.428 312 P HA 0.215 nan 4.420 nan 0.000 0.276 312 P C -1.258 176.020 177.300 -0.037 0.000 1.244 312 P CA -0.269 62.710 63.100 -0.202 0.000 0.801 312 P CB 0.567 32.124 31.700 -0.238 0.000 1.006 313 F N 1.434 121.284 119.950 -0.168 0.000 2.573 313 F HA 0.486 5.013 4.527 -0.000 0.000 0.316 313 F C -1.026 174.752 175.800 -0.038 0.000 1.148 313 F CA -0.929 57.013 58.000 -0.096 0.000 0.940 313 F CB 1.140 40.030 39.000 -0.183 0.000 1.214 313 F HN 0.073 nan 8.300 nan 0.000 0.448 314 I N 6.215 126.516 120.570 -0.449 0.000 2.307 314 I HA 0.147 4.317 4.170 -0.000 0.000 0.289 314 I C -0.905 175.096 176.117 -0.193 0.000 1.021 314 I CA -0.401 60.786 61.300 -0.188 0.000 1.224 314 I CB 0.459 38.428 38.000 -0.051 0.000 1.376 314 I HN 0.531 nan 8.210 nan 0.000 0.470 315 W N 6.223 127.495 121.300 -0.047 0.000 2.415 315 W HA 0.445 5.105 4.660 -0.000 0.000 0.355 315 W C -0.456 176.302 176.519 0.399 0.000 1.161 315 W CA -0.545 56.902 57.345 0.170 0.000 1.315 315 W CB 1.287 30.884 29.460 0.228 0.000 1.261 315 W HN 0.311 nan 8.180 nan 0.000 0.636 316 Q N 1.706 121.708 119.800 0.337 0.000 2.375 316 Q HA 0.343 4.683 4.340 -0.000 0.000 0.271 316 Q C -0.786 175.029 176.000 -0.308 0.000 1.074 316 Q CA -1.100 54.739 55.803 0.060 0.000 0.808 316 Q CB 1.840 30.525 28.738 -0.089 0.000 1.327 316 Q HN 0.207 nan 8.270 nan 0.000 0.441 317 V N 1.265 120.840 119.914 -0.565 0.000 2.617 317 V HA 0.234 4.354 4.120 -0.000 0.000 0.304 317 V C 1.454 177.310 176.094 -0.397 0.000 1.040 317 V CA 1.779 63.550 62.300 -0.881 0.000 1.149 317 V CB 0.227 31.415 31.823 -1.058 0.000 0.914 317 V HN 1.091 nan 8.190 nan 0.000 0.487 318 G N 3.451 111.996 108.800 -0.425 0.000 2.199 318 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.254 318 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.254 318 G C 0.547 175.670 174.900 0.371 0.000 0.982 318 G CA -0.078 44.911 45.100 -0.185 0.000 0.632 318 G HN 1.395 nan 8.290 nan 0.000 0.529 319 G N -0.097 108.736 108.800 0.056 0.000 2.476 319 G HA2 0.517 4.477 3.960 -0.000 0.000 0.269 319 G HA3 0.517 4.477 3.960 -0.000 0.000 0.269 319 G C -0.047 175.024 174.900 0.285 0.000 1.195 319 G CA 0.272 45.347 45.100 -0.041 0.000 0.843 319 G HN 0.500 nan 8.290 nan 0.000 0.545 320 K N 0.109 120.756 120.400 0.412 0.000 2.118 320 K HA 0.528 4.848 4.320 -0.000 0.000 0.267 320 K C -1.537 175.252 176.600 0.314 0.000 0.991 320 K CA -0.669 55.670 56.287 0.087 0.000 0.916 320 K CB 0.872 33.364 32.500 -0.013 0.000 1.041 320 K HN 0.299 nan 8.250 nan 0.000 0.455 321 F N 1.769 121.640 119.950 -0.130 0.000 2.539 321 F HA 0.330 4.857 4.527 -0.000 0.000 0.318 321 F C -1.236 174.325 175.800 -0.398 0.000 1.135 321 F CA -0.379 57.386 58.000 -0.393 0.000 0.915 321 F CB 2.095 40.529 39.000 -0.943 0.000 1.176 321 F HN 0.383 nan 8.300 nan 0.000 0.440 322 T N 6.085 120.078 114.554 -0.935 0.000 2.788 322 T HA 0.118 4.468 4.350 -0.000 0.000 0.296 322 T C -0.945 173.205 174.700 -0.917 0.000 1.009 322 T CA -0.330 61.345 62.100 -0.708 0.000 0.949 322 T CB 0.583 69.176 68.868 -0.459 0.000 0.946 322 T HN 0.635 nan 8.240 nan 0.000 0.453 323 W N 6.905 127.633 121.300 -0.952 0.000 2.272 323 W HA 0.283 4.943 4.660 -0.000 0.000 0.318 323 W C -2.413 173.769 176.519 -0.561 0.000 1.255 323 W CA -2.592 54.285 57.345 -0.780 0.000 1.200 323 W CB 1.536 30.364 29.460 -1.052 0.000 1.170 323 W HN 0.435 nan 8.180 nan 0.000 0.549 324 P HA 0.052 nan 4.420 nan 0.000 0.263 324 P C 1.180 177.988 177.300 -0.821 0.000 1.448 324 P CA 0.281 62.456 63.100 -1.542 0.000 0.983 324 P CB 0.126 30.628 31.700 -1.997 0.000 1.481 325 L N -0.465 120.366 121.223 -0.653 0.000 2.201 325 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 325 L C 1.053 177.640 176.870 -0.471 0.000 1.105 325 L CA 1.314 55.866 54.840 -0.479 0.000 0.775 325 L CB -0.534 41.294 42.059 -0.385 0.000 0.913 325 L HN -0.062 nan 8.230 nan 0.000 0.440 326 D N -0.447 119.538 120.400 -0.692 0.000 2.402 326 D HA -0.013 4.627 4.640 -0.000 0.000 0.216 326 D C 1.706 177.733 176.300 -0.455 0.000 1.128 326 D CA 0.146 53.736 54.000 -0.683 0.000 0.833 326 D CB 0.271 40.343 40.800 -1.213 0.000 0.971 326 D HN 0.415 nan 8.370 nan 0.000 0.503 327 K N 0.225 120.443 120.400 -0.304 0.000 2.209 327 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 327 K C 0.227 176.744 176.600 -0.137 0.000 1.048 327 K CA 1.011 57.261 56.287 -0.063 0.000 0.940 327 K CB 0.181 32.676 32.500 -0.008 0.000 0.729 327 K HN -0.185 nan 8.250 nan 0.000 0.451 328 D N 0.285 120.565 120.400 -0.200 0.000 2.402 328 D HA 0.060 4.700 4.640 -0.000 0.000 0.216 328 D C 0.439 176.563 176.300 -0.295 0.000 1.128 328 D CA -0.036 53.775 54.000 -0.316 0.000 0.833 328 D CB 0.347 41.027 40.800 -0.200 0.000 0.971 328 D HN 0.156 nan 8.370 nan 0.000 0.503 329 N N -0.008 118.653 118.700 -0.065 0.000 2.409 329 N HA -0.047 4.693 4.740 -0.000 0.000 0.179 329 N C 0.623 176.282 175.510 0.247 0.000 1.032 329 N CA 0.150 53.292 53.050 0.153 0.000 0.898 329 N CB 0.080 38.779 38.487 0.354 0.000 0.971 329 N HN 0.056 nan 8.380 nan 0.000 0.441 330 F N -0.532 119.545 119.950 0.212 0.000 2.575 330 F HA -0.358 4.168 4.527 -0.000 0.000 0.673 330 F C 0.275 175.951 175.800 -0.206 0.000 0.487 330 F CA 1.578 59.586 58.000 0.014 0.000 0.705 330 F CB -0.876 38.106 39.000 -0.029 0.000 1.604 330 F HN 0.060 nan 8.300 nan 0.000 0.262 331 E N -1.379 118.827 120.200 0.009 0.000 2.256 331 E HA 0.387 4.737 4.350 -0.000 0.000 0.268 331 E C -1.241 175.297 176.600 -0.103 0.000 0.877 331 E CA -0.867 55.427 56.400 -0.177 0.000 0.757 331 E CB 1.902 31.607 29.700 0.008 0.000 1.183 331 E HN 0.200 nan 8.360 nan 0.000 0.418 332 Y N 3.273 123.376 120.300 -0.329 0.000 2.346 332 Y HA 0.177 4.727 4.550 -0.000 0.000 0.330 332 Y C -0.643 175.318 175.900 0.103 0.000 1.178 332 Y CA 0.107 58.257 58.100 0.084 0.000 1.331 332 Y CB 0.634 39.299 38.460 0.342 0.000 1.253 332 Y HN 0.501 nan 8.280 nan 0.000 0.529 333 H N 5.612 124.266 119.070 -0.693 0.000 2.637 333 H HA 0.242 4.798 4.556 -0.000 0.000 0.363 333 H C -1.248 173.499 175.328 -0.968 0.000 1.131 333 H CA -0.729 54.959 56.048 -0.600 0.000 1.183 333 H CB 0.838 30.477 29.762 -0.205 0.000 1.637 333 H HN 0.756 nan 8.280 nan 0.000 0.531 334 Y N 2.955 122.963 120.300 -0.485 0.000 2.550 334 Y HA 0.045 4.595 4.550 -0.000 0.000 0.343 334 Y C -1.529 174.449 175.900 0.129 0.000 1.245 334 Y CA -1.251 56.827 58.100 -0.036 0.000 1.462 334 Y CB -0.343 38.153 38.460 0.060 0.000 1.340 334 Y HN 0.514 nan 8.280 nan 0.000 0.604 335 P HA 0.040 nan 4.420 nan 0.000 0.262 335 P C -0.069 177.347 177.300 0.194 0.000 1.182 335 P CA 0.443 63.685 63.100 0.238 0.000 0.761 335 P CB 0.530 32.383 31.700 0.255 0.000 0.795 336 R N 2.596 123.184 120.500 0.147 0.000 2.254 336 R HA 0.230 4.570 4.340 -0.000 0.000 0.195 336 R C 1.209 177.544 176.300 0.058 0.000 0.957 336 R CA 0.473 56.636 56.100 0.104 0.000 1.024 336 R CB -0.179 30.146 30.300 0.041 0.000 0.952 336 R HN 0.786 nan 8.270 nan 0.000 0.484 337 G N 0.000 108.838 108.800 0.063 0.000 5.446 337 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 337 G CA 0.000 45.130 45.100 0.051 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925