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 3iw2_1_A DATA FIRST_RESID 20 DATA SEQUENCE PNLPPGFDFT DPAIYAERLP VAEFAELRSA APIWWNGQDP GKGGGFHDGG DATA SEQUENCE FWAITKLNDV KEISRHSDVF SSYENGVIPR FKNDIAREDI EVQRFVMLNM DATA SEQUENCE DAPHHTRLRK IISRGFTPRA VGRLHDELQE RAQKIAAEAA AAGSGDFVEQ DATA SEQUENCE VSCELPLQAI AGLLGVPQED RGKLFHWSNE MTGNEDPEYA HIDPKASSAE DATA SEQUENCE LIGYAMKMAE EKXXXXXXXI VTQLIQADXX GEKLSDDEFG FFVVMLAVAG DATA SEQUENCE NETTRNSITQ GMMAFAEHPD QWELYKKVRP ETAADEIVRW ATPVTAFQRT DATA SEQUENCE ALRDYELSGV QIKKGQRVVM FYRSANFDEE VFQDPFTFNI LRNPNPHVGF DATA SEQUENCE GGTGAHYCIG ANLARMTINL IFNAVADHMP DLKPISAPER LRSGWLNGIK DATA SEQUENCE HWQVDYT 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.187 177.300 -0.188 0.000 1.155 20 P CA 0.000 62.981 63.100 -0.199 0.000 0.800 20 P CB 0.000 31.416 31.700 -0.474 0.000 0.726 21 N N 2.175 120.765 118.700 -0.184 0.000 2.605 21 N HA 0.521 5.254 4.740 -0.011 0.000 0.258 21 N C -0.156 175.189 175.510 -0.276 0.000 1.156 21 N CA -0.110 52.833 53.050 -0.179 0.000 1.008 21 N CB -0.079 38.325 38.487 -0.139 0.000 1.354 21 N HN 0.370 nan 8.380 nan 0.000 0.509 22 L N 0.543 121.586 121.223 -0.300 0.000 2.371 22 L HA 0.628 4.961 4.340 -0.011 0.000 0.262 22 L C -2.137 174.582 176.870 -0.251 0.000 1.006 22 L CA -2.016 52.560 54.840 -0.441 0.000 0.818 22 L CB 2.481 44.167 42.059 -0.622 0.000 1.354 22 L HN 0.305 nan 8.230 nan 0.000 0.415 23 P HA 0.149 nan 4.420 nan 0.000 0.270 23 P C -2.562 174.767 177.300 0.049 0.000 1.223 23 P CA -0.900 62.167 63.100 -0.055 0.000 0.785 23 P CB -0.365 31.341 31.700 0.010 0.000 0.923 24 P HA 0.054 nan 4.420 nan 0.000 0.267 24 P C 0.757 178.119 177.300 0.103 0.000 1.205 24 P CA 0.685 63.838 63.100 0.089 0.000 0.765 24 P CB 0.160 31.893 31.700 0.054 0.000 0.828 25 G N 2.501 111.378 108.800 0.129 0.000 2.153 25 G HA2 -0.301 3.653 3.960 -0.011 0.000 0.252 25 G HA3 -0.301 3.653 3.960 -0.011 0.000 0.252 25 G C -0.092 174.864 174.900 0.094 0.000 0.994 25 G CA -0.280 44.871 45.100 0.086 0.000 0.698 25 G HN 0.563 nan 8.290 nan 0.000 0.521 26 F N 1.462 121.411 119.950 -0.001 0.000 2.529 26 F HA 0.491 5.010 4.527 -0.014 0.000 0.365 26 F C 0.263 176.028 175.800 -0.059 0.000 1.102 26 F CA 0.002 57.936 58.000 -0.109 0.000 1.271 26 F CB 0.897 39.764 39.000 -0.221 0.000 1.120 26 F HN 0.069 nan 8.300 nan 0.000 0.579 27 D N 5.792 125.833 120.400 -0.598 0.000 2.505 27 D HA 0.134 4.767 4.640 -0.011 0.000 0.250 27 D C 0.237 176.308 176.300 -0.381 0.000 1.164 27 D CA -0.422 53.429 54.000 -0.247 0.000 0.870 27 D CB 0.567 41.297 40.800 -0.115 0.000 1.160 27 D HN 0.456 nan 8.370 nan 0.000 0.549 28 F N 1.274 121.270 119.950 0.077 0.000 2.494 28 F HA -0.078 4.445 4.527 -0.008 0.000 0.298 28 F C 2.390 178.418 175.800 0.381 0.000 1.106 28 F CA 1.219 59.266 58.000 0.078 0.000 1.452 28 F CB 0.110 39.045 39.000 -0.108 0.000 1.085 28 F HN 0.393 nan 8.300 nan 0.000 0.569 29 T N -4.038 110.845 114.554 0.549 0.000 3.145 29 T HA 0.049 4.392 4.350 -0.011 0.000 0.255 29 T C 0.246 175.115 174.700 0.282 0.000 1.039 29 T CA -0.414 61.950 62.100 0.440 0.000 0.928 29 T CB -0.417 68.621 68.868 0.284 0.000 1.029 29 T HN -0.041 nan 8.240 nan 0.000 0.554 30 D N 2.755 123.241 120.400 0.144 0.000 2.346 30 D HA 0.212 4.845 4.640 -0.011 0.000 0.260 30 D C -1.561 174.809 176.300 0.117 0.000 1.252 30 D CA -2.424 51.586 54.000 0.017 0.000 0.895 30 D CB 1.696 42.365 40.800 -0.218 0.000 1.097 30 D HN 0.046 nan 8.370 nan 0.000 0.489 31 P HA -0.142 nan 4.420 nan 0.000 0.218 31 P C 0.986 178.331 177.300 0.075 0.000 1.146 31 P CA 1.413 64.594 63.100 0.135 0.000 0.813 31 P CB 0.147 31.896 31.700 0.081 0.000 0.778 32 A N -0.880 121.940 122.820 -0.000 0.000 1.978 32 A HA -0.198 4.116 4.320 -0.011 0.000 0.220 32 A C 2.135 179.659 177.584 -0.100 0.000 1.170 32 A CA 1.452 53.460 52.037 -0.048 0.000 0.636 32 A CB -1.554 17.402 19.000 -0.072 0.000 0.810 32 A HN 0.163 nan 8.150 nan 0.000 0.448 33 I N -2.304 118.156 120.570 -0.183 0.000 2.233 33 I HA -0.224 3.940 4.170 -0.011 0.000 0.243 33 I C 2.148 178.086 176.117 -0.299 0.000 1.093 33 I CA 1.243 62.340 61.300 -0.338 0.000 1.380 33 I CB -0.362 37.253 38.000 -0.643 0.000 1.067 33 I HN 0.388 nan 8.210 nan 0.000 0.413 34 Y N 0.550 120.800 120.300 -0.083 0.000 2.439 34 Y HA -0.012 4.533 4.550 -0.009 0.000 0.292 34 Y C 2.518 178.376 175.900 -0.069 0.000 1.130 34 Y CA 0.686 58.745 58.100 -0.069 0.000 1.254 34 Y CB -0.651 37.773 38.460 -0.060 0.000 1.000 34 Y HN 0.096 nan 8.280 nan 0.000 0.554 35 A N -0.083 122.773 122.820 0.060 0.000 2.024 35 A HA -0.224 4.089 4.320 -0.011 0.000 0.220 35 A C 2.142 179.718 177.584 -0.015 0.000 1.164 35 A CA 2.106 54.152 52.037 0.015 0.000 0.643 35 A CB -0.316 18.685 19.000 0.002 0.000 0.806 35 A HN 0.529 nan 8.150 nan 0.000 0.451 36 E N -1.088 119.086 120.200 -0.044 0.000 2.256 36 E HA 0.062 4.405 4.350 -0.011 0.000 0.198 36 E C 0.476 177.031 176.600 -0.075 0.000 0.908 36 E CA 0.186 56.549 56.400 -0.062 0.000 0.915 36 E CB 0.336 29.988 29.700 -0.081 0.000 0.890 36 E HN 0.715 nan 8.360 nan 0.000 0.484 37 R N -0.506 119.931 120.500 -0.104 0.000 2.712 37 R HA 0.332 4.666 4.340 -0.011 0.000 0.272 37 R C -1.518 174.691 176.300 -0.152 0.000 1.032 37 R CA -0.775 55.254 56.100 -0.119 0.000 0.874 37 R CB 0.339 30.557 30.300 -0.136 0.000 1.256 37 R HN -0.089 nan 8.270 nan 0.000 0.468 38 L N 2.008 123.169 121.223 -0.104 0.000 2.305 38 L HA 0.388 4.722 4.340 -0.011 0.000 0.281 38 L C -1.747 175.041 176.870 -0.138 0.000 1.085 38 L CA -1.938 52.862 54.840 -0.067 0.000 0.813 38 L CB 1.304 43.367 42.059 0.005 0.000 1.157 38 L HN 0.498 nan 8.230 nan 0.000 0.436 39 P HA 0.056 nan 4.420 nan 0.000 0.225 39 P C 0.872 178.094 177.300 -0.129 0.000 1.813 39 P CA -0.126 62.825 63.100 -0.248 0.000 1.013 39 P CB 0.446 31.898 31.700 -0.413 0.000 1.961 40 V N 1.736 121.634 119.914 -0.028 0.000 2.358 40 V HA -0.227 3.887 4.120 -0.011 0.000 0.246 40 V C 2.616 178.723 176.094 0.022 0.000 1.047 40 V CA 2.492 64.829 62.300 0.061 0.000 1.035 40 V CB -1.223 30.554 31.823 -0.076 0.000 0.658 40 V HN 0.321 nan 8.190 nan 0.000 0.452 41 A N -0.142 122.618 122.820 -0.100 0.000 1.968 41 A HA -0.164 4.149 4.320 -0.011 0.000 0.217 41 A C 2.104 179.605 177.584 -0.139 0.000 1.169 41 A CA 1.624 53.583 52.037 -0.130 0.000 0.638 41 A CB -0.356 18.541 19.000 -0.172 0.000 0.812 41 A HN 0.553 nan 8.150 nan 0.000 0.446 42 E N -0.526 119.548 120.200 -0.210 0.000 2.047 42 E HA -0.077 4.266 4.350 -0.011 0.000 0.191 42 E C 1.506 178.101 176.600 -0.009 0.000 0.987 42 E CA 1.118 57.350 56.400 -0.281 0.000 0.799 42 E CB -0.446 28.850 29.700 -0.674 0.000 0.752 42 E HN 0.593 nan 8.360 nan 0.000 0.449 43 F N 0.946 120.987 119.950 0.151 0.000 2.126 43 F HA -0.181 4.341 4.527 -0.008 0.000 0.299 43 F C 2.305 178.093 175.800 -0.020 0.000 1.096 43 F CA 1.183 59.187 58.000 0.007 0.000 1.255 43 F CB -1.021 37.985 39.000 0.010 0.000 0.997 43 F HN 0.048 nan 8.300 nan 0.000 0.479 44 A N -0.541 122.393 122.820 0.190 0.000 1.930 44 A HA -0.197 4.116 4.320 -0.011 0.000 0.217 44 A C 2.110 179.721 177.584 0.045 0.000 1.175 44 A CA 1.708 53.826 52.037 0.135 0.000 0.627 44 A CB -0.710 18.353 19.000 0.105 0.000 0.815 44 A HN 0.317 nan 8.150 nan 0.000 0.443 45 E N 0.463 120.649 120.200 -0.023 0.000 2.051 45 E HA -0.151 4.193 4.350 -0.011 0.000 0.192 45 E C 1.835 178.381 176.600 -0.089 0.000 0.991 45 E CA 1.409 57.758 56.400 -0.086 0.000 0.799 45 E CB -0.458 29.139 29.700 -0.172 0.000 0.748 45 E HN 0.578 nan 8.360 nan 0.000 0.449 46 L N 0.013 121.177 121.223 -0.098 0.000 2.017 46 L HA -0.158 4.176 4.340 -0.011 0.000 0.208 46 L C 2.765 179.634 176.870 -0.002 0.000 1.073 46 L CA 1.588 56.367 54.840 -0.101 0.000 0.745 46 L CB -0.421 41.549 42.059 -0.149 0.000 0.894 46 L HN 0.142 nan 8.230 nan 0.000 0.432 47 R N -0.820 119.704 120.500 0.039 0.000 2.105 47 R HA -0.183 4.150 4.340 -0.011 0.000 0.239 47 R C 2.571 178.902 176.300 0.053 0.000 1.135 47 R CA 1.698 57.837 56.100 0.065 0.000 0.967 47 R CB -0.370 29.988 30.300 0.097 0.000 0.861 47 R HN 0.289 nan 8.270 nan 0.000 0.442 48 S N -0.361 115.359 115.700 0.035 0.000 2.371 48 S HA 0.015 4.478 4.470 -0.011 0.000 0.221 48 S C 1.811 176.421 174.600 0.017 0.000 1.036 48 S CA 0.957 59.173 58.200 0.026 0.000 0.965 48 S CB 0.148 63.356 63.200 0.014 0.000 0.845 48 S HN 0.407 nan 8.310 nan 0.000 0.475 49 A N -0.286 122.532 122.820 -0.004 0.000 2.085 49 A HA 0.784 5.098 4.320 -0.011 0.000 0.208 49 A C 0.951 178.553 177.584 0.029 0.000 1.191 49 A CA 0.623 52.658 52.037 -0.004 0.000 0.799 49 A CB 0.154 19.128 19.000 -0.044 0.000 0.877 49 A HN 1.011 nan 8.150 nan 0.000 0.473 50 A N -0.378 122.464 122.820 0.038 0.000 3.068 50 A HA 0.534 4.847 4.320 -0.011 0.000 0.269 50 A C -2.160 175.518 177.584 0.156 0.000 1.259 50 A CA -0.359 51.754 52.037 0.128 0.000 0.938 50 A CB 0.178 19.279 19.000 0.167 0.000 1.433 50 A HN 0.046 nan 8.150 nan 0.000 0.664 51 P HA -0.052 nan 4.420 nan 0.000 0.221 51 P C 0.305 177.715 177.300 0.183 0.000 1.145 51 P CA 1.176 64.352 63.100 0.126 0.000 0.795 51 P CB 0.176 31.932 31.700 0.094 0.000 0.775 52 I N -1.121 119.591 120.570 0.237 0.000 2.411 52 I HA 0.359 4.523 4.170 -0.011 0.000 0.284 52 I C -1.003 175.447 176.117 0.555 0.000 1.012 52 I CA -0.828 60.667 61.300 0.325 0.000 1.119 52 I CB 1.397 39.491 38.000 0.157 0.000 1.261 52 I HN -0.108 nan 8.210 nan 0.000 0.448 53 W N 8.386 129.943 121.300 0.427 0.000 2.839 53 W HA 0.347 5.000 4.660 -0.012 0.000 0.334 53 W C -1.134 175.611 176.519 0.375 0.000 1.064 53 W CA -1.097 56.485 57.345 0.395 0.000 1.236 53 W CB 1.446 31.027 29.460 0.202 0.000 1.405 53 W HN 0.452 nan 8.180 nan 0.000 0.478 54 W N 7.806 128.734 121.300 -0.620 0.000 2.529 54 W HA 0.122 4.776 4.660 -0.011 0.000 0.319 54 W C -0.511 175.131 176.519 -1.463 0.000 1.362 54 W CA 0.064 56.742 57.345 -1.111 0.000 1.348 54 W CB 0.551 29.316 29.460 -1.158 0.000 1.403 54 W HN 0.549 nan 8.180 nan 0.000 0.519 55 N N 4.729 122.446 118.700 -1.638 0.000 2.602 55 N HA 0.243 4.976 4.740 -0.011 0.000 0.238 55 N C 0.449 174.995 175.510 -1.606 0.000 1.084 55 N CA -0.174 51.974 53.050 -1.503 0.000 0.952 55 N CB 0.211 37.914 38.487 -1.305 0.000 1.244 55 N HN 0.465 nan 8.380 nan 0.000 0.512 56 G N 1.932 110.034 108.800 -1.164 0.000 2.432 56 G HA2 0.098 4.051 3.960 -0.011 0.000 0.239 56 G HA3 0.098 4.051 3.960 -0.011 0.000 0.239 56 G C -0.598 174.067 174.900 -0.392 0.000 1.291 56 G CA -0.134 44.577 45.100 -0.648 0.000 0.863 56 G HN 0.605 nan 8.290 nan 0.000 0.560 57 Q N 1.124 120.777 119.800 -0.245 0.000 2.323 57 Q HA 0.233 4.566 4.340 -0.011 0.000 0.271 57 Q C -1.172 174.817 176.000 -0.019 0.000 1.048 57 Q CA -0.919 54.823 55.803 -0.102 0.000 0.792 57 Q CB 2.404 31.106 28.738 -0.059 0.000 1.280 57 Q HN 0.508 nan 8.270 nan 0.000 0.441 58 D N 2.605 123.005 120.400 0.001 0.000 2.360 58 D HA 0.192 4.826 4.640 -0.011 0.000 0.242 58 D C -2.232 174.100 176.300 0.054 0.000 1.184 58 D CA -1.490 52.526 54.000 0.027 0.000 0.930 58 D CB 0.257 41.070 40.800 0.021 0.000 1.161 58 D HN 0.171 nan 8.370 nan 0.000 0.447 59 P HA 0.156 nan 4.420 nan 0.000 0.266 59 P C 0.723 178.080 177.300 0.096 0.000 1.195 59 P CA 0.365 63.524 63.100 0.099 0.000 0.768 59 P CB 0.546 32.290 31.700 0.074 0.000 0.838 60 G N 2.274 111.161 108.800 0.146 0.000 2.168 60 G HA2 -0.303 3.651 3.960 -0.011 0.000 0.263 60 G HA3 -0.303 3.651 3.960 -0.011 0.000 0.263 60 G C 0.459 175.413 174.900 0.090 0.000 0.977 60 G CA 0.273 45.450 45.100 0.128 0.000 0.659 60 G HN 0.609 nan 8.290 nan 0.000 0.533 61 K N -0.549 119.896 120.400 0.074 0.000 2.564 61 K HA 0.366 4.679 4.320 -0.011 0.000 0.201 61 K C 1.551 178.183 176.600 0.053 0.000 1.086 61 K CA 0.251 56.568 56.287 0.051 0.000 1.062 61 K CB 1.206 33.725 32.500 0.032 0.000 0.849 61 K HN 0.265 nan 8.250 nan 0.000 0.529 62 G N 0.588 109.417 108.800 0.047 0.000 3.337 62 G HA2 0.227 4.180 3.960 -0.011 0.000 0.246 62 G HA3 0.227 4.180 3.960 -0.011 0.000 0.246 62 G C 0.847 175.816 174.900 0.116 0.000 1.131 62 G CA 0.119 45.265 45.100 0.077 0.000 0.773 62 G HN 0.308 nan 8.290 nan 0.000 0.544 63 G N -0.566 108.281 108.800 0.078 0.000 2.249 63 G HA2 0.199 4.153 3.960 -0.011 0.000 0.273 63 G HA3 0.199 4.153 3.960 -0.011 0.000 0.273 63 G C 1.173 176.111 174.900 0.063 0.000 1.036 63 G CA 1.025 46.193 45.100 0.112 0.000 0.824 63 G HN 1.828 nan 8.290 nan 0.000 0.504 64 G N -2.612 106.095 108.800 -0.156 0.000 2.218 64 G HA2 -0.071 3.882 3.960 -0.011 0.000 0.216 64 G HA3 -0.071 3.882 3.960 -0.011 0.000 0.216 64 G C 0.178 174.556 174.900 -0.870 0.000 0.994 64 G CA 0.221 45.075 45.100 -0.411 0.000 0.637 64 G HN 1.155 nan 8.290 nan 0.000 0.505 65 F N 1.166 120.902 119.950 -0.357 0.000 2.450 65 F HA 0.733 5.253 4.527 -0.012 0.000 0.332 65 F C 0.860 176.396 175.800 -0.440 0.000 1.093 65 F CA -0.786 57.036 58.000 -0.296 0.000 1.003 65 F CB 1.528 40.482 39.000 -0.078 0.000 1.151 65 F HN 0.028 nan 8.300 nan 0.000 0.474 66 H N 1.298 120.494 119.070 0.210 0.000 2.637 66 H HA 0.134 4.683 4.556 -0.011 0.000 0.245 66 H C -0.016 175.391 175.328 0.132 0.000 1.190 66 H CA -0.027 56.096 56.048 0.125 0.000 0.934 66 H CB 0.198 30.000 29.762 0.067 0.000 1.950 66 H HN 0.610 nan 8.280 nan 0.000 0.614 67 D N -0.851 119.682 120.400 0.221 0.000 2.398 67 D HA 0.124 4.757 4.640 -0.011 0.000 0.210 67 D C 1.679 178.103 176.300 0.206 0.000 1.094 67 D CA 0.434 54.555 54.000 0.202 0.000 0.839 67 D CB 0.544 41.468 40.800 0.207 0.000 0.963 67 D HN 0.349 nan 8.370 nan 0.000 0.506 68 G N -1.005 107.897 108.800 0.171 0.000 2.175 68 G HA2 0.125 4.079 3.960 -0.011 0.000 0.244 68 G HA3 0.125 4.079 3.960 -0.011 0.000 0.244 68 G C 0.708 175.658 174.900 0.082 0.000 0.982 68 G CA 0.028 45.224 45.100 0.160 0.000 0.641 68 G HN 1.292 nan 8.290 nan 0.000 0.527 69 G N -1.254 107.513 108.800 -0.055 0.000 2.325 69 G HA2 0.647 4.601 3.960 -0.011 0.000 0.285 69 G HA3 0.647 4.601 3.960 -0.011 0.000 0.285 69 G C -0.662 173.767 174.900 -0.785 0.000 1.303 69 G CA 0.035 44.749 45.100 -0.642 0.000 0.970 69 G HN 1.888 nan 8.290 nan 0.000 0.490 70 F N -3.291 115.802 119.950 -1.428 0.000 2.693 70 F HA 0.752 5.273 4.527 -0.011 0.000 0.309 70 F C -1.492 173.836 175.800 -0.787 0.000 1.129 70 F CA -2.334 55.178 58.000 -0.813 0.000 0.948 70 F CB 0.733 39.524 39.000 -0.348 0.000 1.315 70 F HN 0.582 nan 8.300 nan 0.000 0.447 71 W N 2.317 123.744 121.300 0.212 0.000 2.345 71 W HA 0.662 5.316 4.660 -0.010 0.000 0.308 71 W C -0.004 176.762 176.519 0.412 0.000 1.273 71 W CA -0.476 57.039 57.345 0.284 0.000 1.243 71 W CB 1.397 31.046 29.460 0.315 0.000 1.260 71 W HN 0.826 nan 8.180 nan 0.000 0.509 72 A N 5.898 129.101 122.820 0.639 0.000 2.347 72 A HA 0.458 4.771 4.320 -0.011 0.000 0.287 72 A C -0.472 177.420 177.584 0.513 0.000 1.199 72 A CA -0.468 52.019 52.037 0.749 0.000 0.851 72 A CB -0.088 19.295 19.000 0.638 0.000 1.118 72 A HN 0.486 nan 8.150 nan 0.000 0.525 73 I N 4.136 124.958 120.570 0.420 0.000 2.312 73 I HA 0.239 4.402 4.170 -0.011 0.000 0.290 73 I C 1.252 177.493 176.117 0.206 0.000 1.008 73 I CA 0.051 61.486 61.300 0.225 0.000 1.226 73 I CB 0.595 38.631 38.000 0.060 0.000 1.371 73 I HN 0.774 nan 8.210 nan 0.000 0.468 74 T N 1.826 116.466 114.554 0.143 0.000 2.985 74 T HA 0.238 4.582 4.350 -0.011 0.000 0.254 74 T C 0.728 175.465 174.700 0.062 0.000 1.021 74 T CA -0.098 62.050 62.100 0.081 0.000 0.957 74 T CB 0.508 69.417 68.868 0.068 0.000 1.047 74 T HN 0.250 nan 8.240 nan 0.000 0.511 75 K N 1.268 121.711 120.400 0.072 0.000 2.138 75 K HA 0.447 4.761 4.320 -0.011 0.000 0.263 75 K C 0.725 177.367 176.600 0.070 0.000 0.965 75 K CA -0.651 55.678 56.287 0.071 0.000 0.868 75 K CB 2.407 34.945 32.500 0.064 0.000 1.083 75 K HN 0.026 nan 8.250 nan 0.000 0.443 76 L N 2.941 124.216 121.223 0.086 0.000 1.990 76 L HA -0.283 4.051 4.340 -0.011 0.000 0.213 76 L C 1.466 178.373 176.870 0.062 0.000 1.072 76 L CA 1.968 56.864 54.840 0.094 0.000 0.755 76 L CB -0.234 41.886 42.059 0.101 0.000 0.889 76 L HN 0.585 nan 8.230 nan 0.000 0.432 77 N N -0.115 118.609 118.700 0.039 0.000 2.223 77 N HA -0.181 4.552 4.740 -0.011 0.000 0.185 77 N C 1.472 177.005 175.510 0.039 0.000 1.016 77 N CA 1.497 54.567 53.050 0.034 0.000 0.863 77 N CB -0.506 37.995 38.487 0.025 0.000 0.983 77 N HN 0.457 nan 8.380 nan 0.000 0.429 78 D N 0.262 120.682 120.400 0.034 0.000 2.117 78 D HA -0.053 4.581 4.640 -0.011 0.000 0.198 78 D C 2.064 178.350 176.300 -0.023 0.000 0.982 78 D CA 0.452 54.458 54.000 0.011 0.000 0.828 78 D CB -0.270 40.538 40.800 0.013 0.000 0.967 78 D HN -0.002 nan 8.370 nan 0.000 0.464 79 V N 1.302 121.217 119.914 0.001 0.000 2.332 79 V HA -0.264 3.849 4.120 -0.011 0.000 0.248 79 V C 2.383 178.498 176.094 0.034 0.000 1.055 79 V CA 1.647 63.948 62.300 0.001 0.000 1.038 79 V CB -0.324 31.540 31.823 0.068 0.000 0.651 79 V HN 0.184 nan 8.190 nan 0.000 0.450 80 K N -0.448 119.988 120.400 0.060 0.000 2.057 80 K HA -0.224 4.090 4.320 -0.011 0.000 0.206 80 K C 2.252 178.897 176.600 0.075 0.000 1.050 80 K CA 1.704 58.034 56.287 0.072 0.000 0.935 80 K CB -0.168 32.369 32.500 0.061 0.000 0.715 80 K HN 0.547 nan 8.250 nan 0.000 0.439 81 E N 1.121 121.367 120.200 0.076 0.000 2.051 81 E HA -0.194 4.150 4.350 -0.011 0.000 0.192 81 E C 1.975 178.647 176.600 0.120 0.000 0.991 81 E CA 1.131 57.625 56.400 0.156 0.000 0.799 81 E CB -0.029 29.749 29.700 0.131 0.000 0.748 81 E HN 0.210 nan 8.360 nan 0.000 0.449 82 I N 0.616 121.111 120.570 -0.125 0.000 2.194 82 I HA -0.297 3.867 4.170 -0.011 0.000 0.246 82 I C 2.457 178.533 176.117 -0.069 0.000 1.093 82 I CA 1.155 62.225 61.300 -0.382 0.000 1.355 82 I CB -0.207 37.386 38.000 -0.678 0.000 1.046 82 I HN 0.084 nan 8.210 nan 0.000 0.413 83 S N 0.031 115.735 115.700 0.006 0.000 2.406 83 S HA -0.082 4.382 4.470 -0.011 0.000 0.228 83 S C 2.030 176.684 174.600 0.089 0.000 1.020 83 S CA 0.910 59.157 58.200 0.078 0.000 0.965 83 S CB -0.186 63.089 63.200 0.125 0.000 0.798 83 S HN 0.362 nan 8.310 nan 0.000 0.488 84 R N 0.534 121.077 120.500 0.072 0.000 2.075 84 R HA 0.027 4.361 4.340 -0.011 0.000 0.232 84 R C 0.529 176.770 176.300 -0.099 0.000 1.126 84 R CA 0.866 56.950 56.100 -0.026 0.000 0.963 84 R CB -0.170 30.082 30.300 -0.079 0.000 0.858 84 R HN 0.478 nan 8.270 nan 0.000 0.435 85 H N 0.576 119.702 119.070 0.093 0.000 2.638 85 H HA 0.086 4.635 4.556 -0.011 0.000 0.232 85 H C 0.852 176.264 175.328 0.139 0.000 1.756 85 H CA 0.045 56.160 56.048 0.112 0.000 1.234 85 H CB 0.348 30.177 29.762 0.112 0.000 1.616 85 H HN 0.240 nan 8.280 nan 0.000 0.510 86 S N -0.150 115.641 115.700 0.150 0.000 2.603 86 S HA -0.133 4.331 4.470 -0.011 0.000 0.229 86 S C 1.437 176.082 174.600 0.074 0.000 0.972 86 S CA 0.469 58.748 58.200 0.131 0.000 0.935 86 S CB 0.064 63.328 63.200 0.106 0.000 0.769 86 S HN 0.520 nan 8.310 nan 0.000 0.536 87 D N 1.510 121.942 120.400 0.054 0.000 2.269 87 D HA -0.029 4.604 4.640 -0.011 0.000 0.208 87 D C 1.622 177.909 176.300 -0.022 0.000 0.963 87 D CA 0.490 54.504 54.000 0.023 0.000 0.864 87 D CB -0.307 40.513 40.800 0.033 0.000 0.936 87 D HN 0.457 nan 8.370 nan 0.000 0.505 88 V N -0.717 119.150 119.914 -0.078 0.000 2.690 88 V HA 0.119 4.233 4.120 -0.011 0.000 0.240 88 V C 0.270 176.098 176.094 -0.444 0.000 1.078 88 V CA 0.290 62.393 62.300 -0.328 0.000 1.102 88 V CB -0.167 31.317 31.823 -0.565 0.000 0.800 88 V HN -0.065 nan 8.190 nan 0.000 0.479 89 F N 1.375 121.289 119.950 -0.061 0.000 2.335 89 F HA 0.519 5.040 4.527 -0.011 0.000 0.365 89 F C 0.610 176.389 175.800 -0.034 0.000 1.122 89 F CA -0.212 57.751 58.000 -0.062 0.000 1.151 89 F CB 1.131 40.072 39.000 -0.098 0.000 1.282 89 F HN -0.094 nan 8.300 nan 0.000 0.513 90 S N 1.547 117.316 115.700 0.115 0.000 2.562 90 S HA 0.316 4.779 4.470 -0.011 0.000 0.275 90 S C 0.937 175.549 174.600 0.020 0.000 1.281 90 S CA -0.489 57.753 58.200 0.071 0.000 1.045 90 S CB 1.111 64.356 63.200 0.075 0.000 0.962 90 S HN 0.588 nan 8.310 nan 0.000 0.503 91 S N 3.186 118.871 115.700 -0.025 0.000 2.456 91 S HA 0.037 4.500 4.470 -0.011 0.000 0.224 91 S C 1.255 175.818 174.600 -0.063 0.000 1.035 91 S CA 0.105 58.218 58.200 -0.146 0.000 0.940 91 S CB -0.544 62.431 63.200 -0.375 0.000 0.799 91 S HN 0.830 nan 8.310 nan 0.000 0.508 92 Y N 3.048 123.291 120.300 -0.094 0.000 2.128 92 Y HA -0.178 4.366 4.550 -0.011 0.000 0.284 92 Y C 2.293 178.151 175.900 -0.070 0.000 1.154 92 Y CA 1.692 59.740 58.100 -0.087 0.000 1.149 92 Y CB -0.146 38.277 38.460 -0.062 0.000 0.976 92 Y HN 0.109 nan 8.280 nan 0.000 0.505 93 E N -0.054 120.174 120.200 0.048 0.000 2.077 93 E HA -0.178 4.166 4.350 -0.011 0.000 0.193 93 E C 0.917 177.473 176.600 -0.072 0.000 0.989 93 E CA 1.413 57.820 56.400 0.011 0.000 0.800 93 E CB -0.213 29.538 29.700 0.085 0.000 0.746 93 E HN 0.550 nan 8.360 nan 0.000 0.452 94 N N -0.800 117.873 118.700 -0.044 0.000 2.184 94 N HA 0.158 4.891 4.740 -0.011 0.000 0.234 94 N C 0.263 175.809 175.510 0.059 0.000 1.282 94 N CA 0.693 53.780 53.050 0.062 0.000 0.877 94 N CB 1.871 40.404 38.487 0.077 0.000 1.184 94 N HN 0.111 nan 8.380 nan 0.000 0.510 95 G N 0.712 109.461 108.800 -0.085 0.000 2.877 95 G HA2 -0.277 3.676 3.960 -0.011 0.000 0.279 95 G HA3 -0.277 3.676 3.960 -0.011 0.000 0.279 95 G C 0.775 175.563 174.900 -0.188 0.000 1.431 95 G CA -0.007 45.020 45.100 -0.122 0.000 0.883 95 G HN 0.344 nan 8.290 nan 0.000 0.547 96 V N -1.915 117.812 119.914 -0.311 0.000 3.644 96 V HA 0.489 4.603 4.120 -0.011 0.000 0.267 96 V C 1.513 177.364 176.094 -0.405 0.000 1.277 96 V CA 0.961 63.002 62.300 -0.432 0.000 1.096 96 V CB -0.187 31.187 31.823 -0.748 0.000 0.828 96 V HN 0.686 nan 8.190 nan 0.000 0.446 97 I N 3.652 123.972 120.570 -0.418 0.000 2.452 97 I HA 0.227 4.391 4.170 -0.011 0.000 0.287 97 I C -1.205 174.588 176.117 -0.540 0.000 1.079 97 I CA -1.263 59.647 61.300 -0.648 0.000 1.387 97 I CB 1.521 38.932 38.000 -0.982 0.000 1.404 97 I HN 0.147 nan 8.210 nan 0.000 0.522 98 P HA 0.072 nan 4.420 nan 0.000 0.255 98 P C 0.005 177.164 177.300 -0.234 0.000 1.248 98 P CA 0.209 63.049 63.100 -0.433 0.000 0.807 98 P CB 0.428 31.833 31.700 -0.492 0.000 1.150 99 R N -0.450 119.835 120.500 -0.358 0.000 2.536 99 R HA 0.594 4.927 4.340 -0.011 0.000 0.269 99 R C -1.616 174.460 176.300 -0.374 0.000 1.113 99 R CA -0.283 55.729 56.100 -0.145 0.000 0.948 99 R CB 0.613 30.945 30.300 0.053 0.000 1.237 99 R HN -0.247 nan 8.270 nan 0.000 0.441 100 F N 1.025 121.049 119.950 0.125 0.000 2.764 100 F HA 0.539 5.059 4.527 -0.011 0.000 0.347 100 F C 0.180 176.014 175.800 0.056 0.000 1.151 100 F CA -1.025 57.022 58.000 0.078 0.000 1.021 100 F CB 1.040 40.026 39.000 -0.023 0.000 1.438 100 F HN 0.204 nan 8.300 nan 0.000 0.516 101 K N 1.103 121.663 120.400 0.265 0.000 2.489 101 K HA -0.008 4.305 4.320 -0.011 0.000 0.278 101 K C 0.636 177.304 176.600 0.113 0.000 1.000 101 K CA 0.025 56.401 56.287 0.149 0.000 1.012 101 K CB 0.229 32.796 32.500 0.112 0.000 0.903 101 K HN 0.416 nan 8.250 nan 0.000 0.485 102 N N 2.252 121.003 118.700 0.086 0.000 2.289 102 N HA -0.155 4.578 4.740 -0.011 0.000 0.184 102 N C 0.683 176.238 175.510 0.075 0.000 1.016 102 N CA 1.281 54.374 53.050 0.071 0.000 0.872 102 N CB -0.038 38.490 38.487 0.068 0.000 0.973 102 N HN 0.623 nan 8.380 nan 0.000 0.433 103 D N -0.339 120.098 120.400 0.062 0.000 2.339 103 D HA -0.000 4.633 4.640 -0.011 0.000 0.217 103 D C 0.841 177.157 176.300 0.025 0.000 1.050 103 D CA -0.346 53.685 54.000 0.051 0.000 0.856 103 D CB -0.286 40.536 40.800 0.038 0.000 0.922 103 D HN 0.199 nan 8.370 nan 0.000 0.518 104 I N 1.151 121.724 120.570 0.005 0.000 2.775 104 I HA 0.070 4.233 4.170 -0.011 0.000 0.290 104 I C 0.333 176.407 176.117 -0.070 0.000 1.203 104 I CA -0.235 61.026 61.300 -0.065 0.000 1.433 104 I CB 0.614 38.521 38.000 -0.155 0.000 1.354 104 I HN 0.049 nan 8.210 nan 0.000 0.579 105 A N 6.612 129.380 122.820 -0.087 0.000 2.388 105 A HA 0.186 4.499 4.320 -0.011 0.000 0.257 105 A C 1.065 178.570 177.584 -0.133 0.000 1.095 105 A CA -0.486 51.502 52.037 -0.081 0.000 0.791 105 A CB 0.862 19.822 19.000 -0.066 0.000 1.029 105 A HN 0.898 nan 8.150 nan 0.000 0.489 106 R N 0.999 121.438 120.500 -0.102 0.000 2.096 106 R HA -0.145 4.189 4.340 -0.011 0.000 0.235 106 R C 1.393 177.609 176.300 -0.141 0.000 1.127 106 R CA 2.407 58.432 56.100 -0.125 0.000 0.968 106 R CB -0.612 29.652 30.300 -0.060 0.000 0.861 106 R HN 0.879 nan 8.270 nan 0.000 0.440 107 E N 0.328 120.466 120.200 -0.102 0.000 2.130 107 E HA -0.188 4.155 4.350 -0.011 0.000 0.196 107 E C 1.430 177.963 176.600 -0.112 0.000 0.998 107 E CA 1.707 58.056 56.400 -0.084 0.000 0.806 107 E CB -0.208 29.461 29.700 -0.053 0.000 0.738 107 E HN 0.418 nan 8.360 nan 0.000 0.459 108 D N -0.464 119.841 120.400 -0.159 0.000 2.277 108 D HA 0.008 4.642 4.640 -0.011 0.000 0.208 108 D C 1.713 177.819 176.300 -0.324 0.000 0.962 108 D CA 0.507 54.386 54.000 -0.203 0.000 0.865 108 D CB 0.092 40.763 40.800 -0.214 0.000 0.939 108 D HN 0.221 nan 8.370 nan 0.000 0.510 109 I N 0.740 121.080 120.570 -0.384 0.000 2.235 109 I HA -0.143 4.020 4.170 -0.011 0.000 0.241 109 I C 2.117 178.090 176.117 -0.240 0.000 1.085 109 I CA 0.769 61.819 61.300 -0.417 0.000 1.378 109 I CB -0.168 37.590 38.000 -0.404 0.000 1.076 109 I HN -0.095 nan 8.210 nan 0.000 0.415 110 E N 0.488 120.566 120.200 -0.204 0.000 2.160 110 E HA -0.230 4.114 4.350 -0.011 0.000 0.195 110 E C 2.225 178.706 176.600 -0.199 0.000 0.991 110 E CA 1.214 57.484 56.400 -0.216 0.000 0.810 110 E CB -0.221 29.372 29.700 -0.179 0.000 0.742 110 E HN 0.293 nan 8.360 nan 0.000 0.466 111 V N 1.635 121.495 119.914 -0.090 0.000 2.867 111 V HA -0.243 3.871 4.120 -0.011 0.000 0.260 111 V C 1.696 177.805 176.094 0.024 0.000 1.099 111 V CA 1.672 64.007 62.300 0.058 0.000 1.122 111 V CB -0.322 31.562 31.823 0.101 0.000 0.708 111 V HN 0.284 nan 8.190 nan 0.000 0.490 112 Q N -0.753 118.994 119.800 -0.088 0.000 2.482 112 Q HA -0.064 4.269 4.340 -0.011 0.000 0.209 112 Q C 1.979 177.890 176.000 -0.149 0.000 0.961 112 Q CA 0.399 56.157 55.803 -0.075 0.000 0.945 112 Q CB -0.119 28.578 28.738 -0.067 0.000 1.012 112 Q HN 0.589 nan 8.270 nan 0.000 0.515 113 R N -0.371 119.957 120.500 -0.287 0.000 2.328 113 R HA -0.051 4.283 4.340 -0.011 0.000 0.207 113 R C 0.832 176.879 176.300 -0.421 0.000 1.056 113 R CA 0.731 56.601 56.100 -0.383 0.000 1.016 113 R CB 0.041 29.990 30.300 -0.585 0.000 0.872 113 R HN 0.179 nan 8.270 nan 0.000 0.471 114 F N 0.019 119.781 119.950 -0.314 0.000 2.789 114 F HA 0.030 4.550 4.527 -0.011 0.000 0.300 114 F C 0.958 176.479 175.800 -0.465 0.000 1.132 114 F CA -0.231 57.405 58.000 -0.606 0.000 1.404 114 F CB 0.175 38.410 39.000 -1.274 0.000 1.114 114 F HN -0.213 nan 8.300 nan 0.000 0.584 115 V N -1.471 118.410 119.914 -0.056 0.000 2.617 115 V HA 0.209 4.322 4.120 -0.011 0.000 0.298 115 V C 1.280 177.425 176.094 0.084 0.000 1.048 115 V CA -0.941 61.401 62.300 0.069 0.000 0.964 115 V CB 1.625 33.504 31.823 0.093 0.000 1.004 115 V HN 0.348 nan 8.190 nan 0.000 0.466 116 M N 3.136 122.830 119.600 0.157 0.000 2.106 116 M HA -0.151 4.323 4.480 -0.011 0.000 0.259 116 M C 1.676 178.150 176.300 0.290 0.000 1.068 116 M CA 2.434 57.862 55.300 0.214 0.000 1.100 116 M CB -0.318 32.399 32.600 0.195 0.000 1.351 116 M HN 0.815 nan 8.290 nan 0.000 0.404 117 L N 1.424 122.745 121.223 0.163 0.000 2.089 117 L HA -0.235 4.098 4.340 -0.011 0.000 0.213 117 L C 0.996 177.782 176.870 -0.141 0.000 1.079 117 L CA 1.913 56.769 54.840 0.026 0.000 0.758 117 L CB -0.651 41.348 42.059 -0.101 0.000 0.891 117 L HN 0.458 nan 8.230 nan 0.000 0.433 118 N N -0.849 117.808 118.700 -0.073 0.000 2.328 118 N HA 0.232 4.966 4.740 -0.011 0.000 0.247 118 N C -0.390 175.135 175.510 0.024 0.000 1.165 118 N CA 0.095 53.073 53.050 -0.120 0.000 0.873 118 N CB 0.317 38.712 38.487 -0.153 0.000 1.125 118 N HN 0.370 nan 8.380 nan 0.000 0.513 119 M N -0.171 119.520 119.600 0.151 0.000 2.598 119 M HA 0.321 4.795 4.480 -0.011 0.000 0.317 119 M C -0.598 175.863 176.300 0.268 0.000 1.201 119 M CA -0.558 54.892 55.300 0.249 0.000 0.971 119 M CB 1.522 34.284 32.600 0.269 0.000 1.657 119 M HN -0.175 nan 8.290 nan 0.000 0.470 120 D N 0.413 120.934 120.400 0.201 0.000 2.414 120 D HA 0.594 5.227 4.640 -0.011 0.000 0.241 120 D C -0.670 175.721 176.300 0.151 0.000 1.008 120 D CA -0.357 53.731 54.000 0.145 0.000 1.001 120 D CB 1.508 42.349 40.800 0.069 0.000 1.277 120 D HN 0.672 nan 8.370 nan 0.000 0.538 121 A N 1.218 124.092 122.820 0.089 0.000 2.498 121 A HA 0.315 4.628 4.320 -0.011 0.000 0.239 121 A C -1.315 176.269 177.584 -0.001 0.000 1.068 121 A CA -0.520 51.548 52.037 0.053 0.000 0.766 121 A CB -0.030 18.982 19.000 0.020 0.000 1.003 121 A HN 0.453 nan 8.150 nan 0.000 0.497 122 P HA 0.013 nan 4.420 nan 0.000 0.251 122 P C 0.419 177.612 177.300 -0.179 0.000 1.223 122 P CA 0.888 63.894 63.100 -0.155 0.000 0.796 122 P CB 0.050 31.609 31.700 -0.235 0.000 1.068 123 H N -1.213 117.859 119.070 0.004 0.000 2.357 123 H HA -0.105 4.444 4.556 -0.011 0.000 0.301 123 H C 2.418 177.766 175.328 0.033 0.000 1.082 123 H CA 1.574 57.628 56.048 0.010 0.000 1.342 123 H CB -0.789 28.970 29.762 -0.006 0.000 1.389 123 H HN 0.255 nan 8.280 nan 0.000 0.511 124 H N 0.729 119.862 119.070 0.106 0.000 2.290 124 H HA -0.149 4.401 4.556 -0.011 0.000 0.298 124 H C 1.487 176.809 175.328 -0.011 0.000 1.087 124 H CA 2.099 58.177 56.048 0.049 0.000 1.291 124 H CB -0.067 29.705 29.762 0.017 0.000 1.369 124 H HN 0.335 nan 8.280 nan 0.000 0.492 125 T N 1.133 115.662 114.554 -0.041 0.000 2.665 125 T HA -0.219 4.124 4.350 -0.011 0.000 0.268 125 T C 2.148 176.770 174.700 -0.131 0.000 1.035 125 T CA 1.856 63.903 62.100 -0.089 0.000 1.151 125 T CB -0.306 68.549 68.868 -0.022 0.000 0.862 125 T HN 0.407 nan 8.240 nan 0.000 0.438 126 R N 0.597 121.043 120.500 -0.090 0.000 2.073 126 R HA 0.018 4.351 4.340 -0.011 0.000 0.234 126 R C 2.423 178.679 176.300 -0.073 0.000 1.134 126 R CA 1.212 57.272 56.100 -0.066 0.000 0.952 126 R CB -0.413 29.863 30.300 -0.039 0.000 0.850 126 R HN 0.363 nan 8.270 nan 0.000 0.433 127 L N 0.145 121.316 121.223 -0.085 0.000 2.109 127 L HA -0.063 4.270 4.340 -0.011 0.000 0.207 127 L C 2.822 179.610 176.870 -0.137 0.000 1.086 127 L CA 1.175 55.972 54.840 -0.072 0.000 0.760 127 L CB -0.301 41.751 42.059 -0.011 0.000 0.910 127 L HN 0.210 nan 8.230 nan 0.000 0.437 128 R N 0.744 121.075 120.500 -0.282 0.000 2.081 128 R HA -0.214 4.119 4.340 -0.011 0.000 0.235 128 R C 2.288 178.509 176.300 -0.133 0.000 1.131 128 R CA 1.630 57.570 56.100 -0.266 0.000 0.960 128 R CB -0.198 29.816 30.300 -0.476 0.000 0.856 128 R HN 0.135 nan 8.270 nan 0.000 0.436 129 K N 0.249 120.578 120.400 -0.118 0.000 2.032 129 K HA -0.149 4.165 4.320 -0.011 0.000 0.209 129 K C 1.942 178.517 176.600 -0.043 0.000 1.048 129 K CA 1.973 58.223 56.287 -0.062 0.000 0.927 129 K CB -0.156 32.312 32.500 -0.054 0.000 0.712 129 K HN 0.264 nan 8.250 nan 0.000 0.441 130 I N 0.786 121.324 120.570 -0.053 0.000 2.202 130 I HA -0.259 3.905 4.170 -0.011 0.000 0.242 130 I C 2.195 178.273 176.117 -0.065 0.000 1.091 130 I CA 1.162 62.432 61.300 -0.050 0.000 1.368 130 I CB -0.138 37.833 38.000 -0.049 0.000 1.058 130 I HN 0.151 nan 8.210 nan 0.000 0.410 131 I N 0.014 120.529 120.570 -0.091 0.000 2.830 131 I HA -0.179 3.985 4.170 -0.011 0.000 0.263 131 I C 2.322 178.503 176.117 0.107 0.000 1.230 131 I CA 0.633 61.859 61.300 -0.125 0.000 1.480 131 I CB -0.185 37.727 38.000 -0.148 0.000 1.095 131 I HN 0.114 nan 8.210 nan 0.000 0.455 132 S N 0.722 116.472 115.700 0.083 0.000 2.442 132 S HA -0.132 4.331 4.470 -0.011 0.000 0.236 132 S C 1.984 176.673 174.600 0.148 0.000 1.007 132 S CA 0.887 59.173 58.200 0.145 0.000 0.965 132 S CB -0.222 63.017 63.200 0.064 0.000 0.773 132 S HN 0.436 nan 8.310 nan 0.000 0.504 133 R N 0.603 121.148 120.500 0.075 0.000 2.117 133 R HA -0.096 4.238 4.340 -0.011 0.000 0.243 133 R C 2.460 178.790 176.300 0.050 0.000 1.143 133 R CA 1.447 57.574 56.100 0.044 0.000 0.968 133 R CB -0.907 29.397 30.300 0.006 0.000 0.863 133 R HN 0.456 nan 8.270 nan 0.000 0.444 134 G N -0.348 108.495 108.800 0.070 0.000 2.572 134 G HA2 -0.124 3.829 3.960 -0.011 0.000 0.216 134 G HA3 -0.124 3.829 3.960 -0.011 0.000 0.216 134 G C 0.734 175.437 174.900 -0.328 0.000 1.133 134 G CA 0.143 45.186 45.100 -0.095 0.000 0.791 134 G HN 0.241 nan 8.290 nan 0.000 0.538 135 F N 0.939 120.942 119.950 0.088 0.000 2.781 135 F HA 0.213 4.734 4.527 -0.011 0.000 0.322 135 F C 1.417 177.253 175.800 0.060 0.000 1.108 135 F CA -0.528 57.522 58.000 0.084 0.000 1.179 135 F CB 0.148 39.204 39.000 0.093 0.000 1.072 135 F HN -0.056 nan 8.300 nan 0.000 0.545 136 T N -1.560 113.093 114.554 0.164 0.000 2.939 136 T HA -0.000 4.343 4.350 -0.011 0.000 0.319 136 T C -1.645 173.110 174.700 0.092 0.000 1.082 136 T CA -1.033 61.132 62.100 0.107 0.000 1.133 136 T CB 0.935 69.843 68.868 0.066 0.000 1.019 136 T HN -0.107 nan 8.240 nan 0.000 0.548 137 P HA -0.043 nan 4.420 nan 0.000 0.218 137 P C 2.021 179.354 177.300 0.055 0.000 1.148 137 P CA 1.691 64.833 63.100 0.070 0.000 0.822 137 P CB -0.167 31.566 31.700 0.056 0.000 0.784 138 R N 0.254 120.781 120.500 0.045 0.000 2.066 138 R HA 0.026 4.360 4.340 -0.011 0.000 0.232 138 R C 2.339 178.660 176.300 0.034 0.000 1.131 138 R CA 1.953 58.074 56.100 0.035 0.000 0.955 138 R CB -2.082 28.235 30.300 0.027 0.000 0.851 138 R HN 0.271 nan 8.270 nan 0.000 0.432 139 A N 0.201 123.038 122.820 0.030 0.000 1.933 139 A HA 0.037 4.350 4.320 -0.011 0.000 0.218 139 A C 2.550 180.140 177.584 0.010 0.000 1.175 139 A CA 1.710 53.753 52.037 0.009 0.000 0.628 139 A CB -0.351 18.637 19.000 -0.020 0.000 0.814 139 A HN 0.345 nan 8.150 nan 0.000 0.444 140 V N -0.403 119.530 119.914 0.032 0.000 2.488 140 V HA -0.074 4.040 4.120 -0.011 0.000 0.246 140 V C 2.795 178.937 176.094 0.079 0.000 1.046 140 V CA 1.560 63.891 62.300 0.052 0.000 1.053 140 V CB -1.221 30.656 31.823 0.091 0.000 0.679 140 V HN 0.595 nan 8.190 nan 0.000 0.458 141 G N 0.034 108.880 108.800 0.076 0.000 2.475 141 G HA2 -0.265 3.688 3.960 -0.011 0.000 0.220 141 G HA3 -0.265 3.688 3.960 -0.011 0.000 0.220 141 G C 1.695 176.652 174.900 0.095 0.000 1.125 141 G CA 0.590 45.739 45.100 0.083 0.000 0.755 141 G HN 0.419 nan 8.290 nan 0.000 0.565 142 R N -0.405 120.137 120.500 0.070 0.000 2.237 142 R HA 0.141 4.475 4.340 -0.011 0.000 0.219 142 R C 2.184 178.532 176.300 0.081 0.000 1.080 142 R CA 0.348 56.489 56.100 0.067 0.000 0.995 142 R CB -0.212 30.114 30.300 0.044 0.000 0.875 142 R HN 0.381 nan 8.270 nan 0.000 0.462 143 L N -0.495 120.780 121.223 0.086 0.000 2.509 143 L HA -0.051 4.282 4.340 -0.011 0.000 0.222 143 L C 2.488 179.413 176.870 0.091 0.000 1.123 143 L CA 0.303 55.188 54.840 0.076 0.000 0.856 143 L CB -0.542 41.553 42.059 0.060 0.000 0.985 143 L HN 0.281 nan 8.230 nan 0.000 0.456 144 H N 1.308 120.406 119.070 0.045 0.000 2.289 144 H HA -0.231 4.318 4.556 -0.011 0.000 0.296 144 H C 1.327 176.685 175.328 0.049 0.000 1.091 144 H CA 2.392 58.471 56.048 0.052 0.000 1.274 144 H CB 0.236 30.029 29.762 0.052 0.000 1.364 144 H HN 0.311 nan 8.280 nan 0.000 0.490 145 D N 0.209 120.689 120.400 0.132 0.000 2.117 145 D HA -0.152 4.481 4.640 -0.011 0.000 0.198 145 D C 2.390 178.682 176.300 -0.014 0.000 0.982 145 D CA 1.485 55.531 54.000 0.077 0.000 0.828 145 D CB -0.320 40.568 40.800 0.145 0.000 0.967 145 D HN 0.777 nan 8.370 nan 0.000 0.464 146 E N 0.831 121.036 120.200 0.009 0.000 2.106 146 E HA -0.136 4.207 4.350 -0.011 0.000 0.192 146 E C 2.239 178.827 176.600 -0.020 0.000 0.984 146 E CA 0.680 57.082 56.400 0.004 0.000 0.806 146 E CB -0.556 29.158 29.700 0.023 0.000 0.750 146 E HN 0.262 nan 8.360 nan 0.000 0.458 147 L N 0.728 121.926 121.223 -0.041 0.000 2.109 147 L HA -0.143 4.191 4.340 -0.011 0.000 0.207 147 L C 3.010 179.829 176.870 -0.085 0.000 1.086 147 L CA 1.381 56.192 54.840 -0.049 0.000 0.760 147 L CB -0.471 41.569 42.059 -0.031 0.000 0.910 147 L HN 0.259 nan 8.230 nan 0.000 0.437 148 Q N 0.512 120.211 119.800 -0.169 0.000 2.061 148 Q HA -0.293 4.041 4.340 -0.011 0.000 0.204 148 Q C 2.123 178.090 176.000 -0.056 0.000 0.984 148 Q CA 2.068 57.780 55.803 -0.151 0.000 0.846 148 Q CB 0.008 28.595 28.738 -0.251 0.000 0.902 148 Q HN 0.471 nan 8.270 nan 0.000 0.421 149 E N -0.153 120.022 120.200 -0.042 0.000 2.077 149 E HA -0.212 4.131 4.350 -0.011 0.000 0.193 149 E C 2.089 178.674 176.600 -0.025 0.000 0.989 149 E CA 0.953 57.344 56.400 -0.016 0.000 0.800 149 E CB 0.099 29.796 29.700 -0.005 0.000 0.746 149 E HN 0.305 nan 8.360 nan 0.000 0.452 150 R N 0.010 120.493 120.500 -0.029 0.000 2.075 150 R HA -0.086 4.247 4.340 -0.011 0.000 0.232 150 R C 2.446 178.713 176.300 -0.056 0.000 1.126 150 R CA 1.101 57.181 56.100 -0.034 0.000 0.963 150 R CB -0.318 29.971 30.300 -0.018 0.000 0.858 150 R HN 0.160 nan 8.270 nan 0.000 0.435 151 A N 1.163 123.953 122.820 -0.050 0.000 1.883 151 A HA -0.201 4.112 4.320 -0.011 0.000 0.217 151 A C 2.079 179.622 177.584 -0.069 0.000 1.186 151 A CA 1.219 53.222 52.037 -0.056 0.000 0.624 151 A CB -0.368 18.619 19.000 -0.021 0.000 0.822 151 A HN 0.230 nan 8.150 nan 0.000 0.444 152 Q N -0.544 119.233 119.800 -0.037 0.000 2.124 152 Q HA -0.202 4.131 4.340 -0.011 0.000 0.202 152 Q C 2.074 177.934 176.000 -0.233 0.000 0.977 152 Q CA 1.929 57.707 55.803 -0.041 0.000 0.850 152 Q CB -0.269 28.514 28.738 0.076 0.000 0.901 152 Q HN 0.797 nan 8.270 nan 0.000 0.429 153 K N 0.679 120.986 120.400 -0.155 0.000 2.062 153 K HA -0.038 4.276 4.320 -0.011 0.000 0.205 153 K C 2.132 178.609 176.600 -0.204 0.000 1.051 153 K CA 0.459 56.644 56.287 -0.170 0.000 0.941 153 K CB -0.068 32.377 32.500 -0.093 0.000 0.719 153 K HN 0.038 nan 8.250 nan 0.000 0.440 154 I N 1.198 121.661 120.570 -0.179 0.000 2.113 154 I HA -0.362 3.802 4.170 -0.011 0.000 0.242 154 I C 2.448 178.397 176.117 -0.279 0.000 1.064 154 I CA 1.618 62.797 61.300 -0.202 0.000 1.320 154 I CB -0.439 37.454 38.000 -0.179 0.000 1.028 154 I HN 0.307 nan 8.210 nan 0.000 0.406 155 A N 0.475 123.115 122.820 -0.300 0.000 1.877 155 A HA -0.174 4.140 4.320 -0.011 0.000 0.216 155 A C 2.541 179.865 177.584 -0.434 0.000 1.186 155 A CA 1.917 53.762 52.037 -0.320 0.000 0.620 155 A CB -0.978 17.931 19.000 -0.152 0.000 0.822 155 A HN 0.463 nan 8.150 nan 0.000 0.443 156 A N -0.124 122.283 122.820 -0.689 0.000 1.908 156 A HA -0.225 4.089 4.320 -0.011 0.000 0.218 156 A C 1.921 179.354 177.584 -0.250 0.000 1.181 156 A CA 1.857 53.589 52.037 -0.508 0.000 0.627 156 A CB -0.572 18.173 19.000 -0.425 0.000 0.818 156 A HN 0.662 nan 8.150 nan 0.000 0.445 157 E N -0.489 119.566 120.200 -0.241 0.000 2.152 157 E HA 0.016 4.359 4.350 -0.011 0.000 0.192 157 E C 2.277 178.751 176.600 -0.211 0.000 0.983 157 E CA 0.730 57.024 56.400 -0.176 0.000 0.818 157 E CB -0.241 29.371 29.700 -0.146 0.000 0.758 157 E HN 0.626 nan 8.360 nan 0.000 0.467 158 A N 1.581 124.195 122.820 -0.344 0.000 1.898 158 A HA -0.062 4.252 4.320 -0.011 0.000 0.216 158 A C 2.406 179.650 177.584 -0.566 0.000 1.181 158 A CA 1.494 53.163 52.037 -0.613 0.000 0.620 158 A CB -0.626 17.779 19.000 -0.992 0.000 0.819 158 A HN 0.280 nan 8.150 nan 0.000 0.442 159 A N 0.083 122.697 122.820 -0.344 0.000 1.883 159 A HA 0.091 4.405 4.320 -0.011 0.000 0.217 159 A C 2.520 180.099 177.584 -0.009 0.000 1.186 159 A CA 2.303 54.284 52.037 -0.094 0.000 0.624 159 A CB -1.120 17.885 19.000 0.009 0.000 0.822 159 A HN 1.123 nan 8.150 nan 0.000 0.444 160 A N -0.285 122.510 122.820 -0.041 0.000 1.940 160 A HA 0.118 4.432 4.320 -0.011 0.000 0.219 160 A C 2.403 179.998 177.584 0.017 0.000 1.176 160 A CA 2.138 54.171 52.037 -0.008 0.000 0.631 160 A CB -0.897 18.085 19.000 -0.029 0.000 0.814 160 A HN 1.164 nan 8.150 nan 0.000 0.446 161 A N -2.284 120.546 122.820 0.016 0.000 2.168 161 A HA 0.361 4.675 4.320 -0.011 0.000 0.215 161 A C 2.208 179.874 177.584 0.137 0.000 1.152 161 A CA 1.400 53.477 52.037 0.066 0.000 0.716 161 A CB -0.888 18.151 19.000 0.064 0.000 0.794 161 A HN 1.881 nan 8.150 nan 0.000 0.465 162 G N -0.939 107.980 108.800 0.198 0.000 2.900 162 G HA2 -0.261 3.693 3.960 -0.011 0.000 0.223 162 G HA3 -0.261 3.693 3.960 -0.011 0.000 0.223 162 G C 0.600 175.629 174.900 0.215 0.000 1.293 162 G CA 0.979 46.193 45.100 0.190 0.000 0.792 162 G HN 2.132 nan 8.290 nan 0.000 0.527 163 S N -1.251 114.536 115.700 0.145 0.000 2.615 163 S HA 0.948 5.411 4.470 -0.011 0.000 0.269 163 S C -0.072 174.488 174.600 -0.065 0.000 1.161 163 S CA 0.666 58.755 58.200 -0.185 0.000 0.817 163 S CB 1.793 64.887 63.200 -0.177 0.000 1.131 163 S HN 2.580 nan 8.310 nan 0.000 0.467 164 G N 0.398 109.052 108.800 -0.243 0.000 2.352 164 G HA2 0.289 4.243 3.960 -0.011 0.000 0.283 164 G HA3 0.289 4.243 3.960 -0.011 0.000 0.283 164 G C -2.077 172.802 174.900 -0.035 0.000 1.308 164 G CA -0.390 44.686 45.100 -0.039 0.000 0.892 164 G HN 0.875 nan 8.290 nan 0.000 0.504 165 D N 0.026 120.483 120.400 0.095 0.000 2.359 165 D HA 0.301 4.935 4.640 -0.011 0.000 0.250 165 D C 1.139 177.597 176.300 0.263 0.000 1.264 165 D CA -0.559 53.542 54.000 0.170 0.000 0.911 165 D CB 0.282 41.197 40.800 0.192 0.000 1.056 165 D HN 0.293 nan 8.370 nan 0.000 0.499 166 F N 3.846 123.872 119.950 0.127 0.000 2.216 166 F HA -0.204 4.316 4.527 -0.011 0.000 0.300 166 F C 1.736 177.650 175.800 0.191 0.000 1.085 166 F CA 1.023 59.142 58.000 0.199 0.000 1.326 166 F CB 0.291 39.369 39.000 0.131 0.000 1.027 166 F HN 0.275 nan 8.300 nan 0.000 0.497 167 V N 0.482 120.643 119.914 0.412 0.000 2.295 167 V HA -0.309 3.804 4.120 -0.011 0.000 0.246 167 V C 2.389 178.530 176.094 0.077 0.000 1.049 167 V CA 2.352 64.799 62.300 0.244 0.000 1.024 167 V CB -0.784 31.170 31.823 0.219 0.000 0.648 167 V HN 0.452 nan 8.190 nan 0.000 0.447 168 E N -0.113 120.153 120.200 0.110 0.000 2.046 168 E HA -0.234 4.109 4.350 -0.011 0.000 0.190 168 E C 2.223 178.813 176.600 -0.017 0.000 0.982 168 E CA 1.330 57.767 56.400 0.061 0.000 0.800 168 E CB -0.047 29.725 29.700 0.120 0.000 0.756 168 E HN 0.682 nan 8.360 nan 0.000 0.449 169 Q N -0.528 119.256 119.800 -0.026 0.000 2.331 169 Q HA -0.009 4.324 4.340 -0.011 0.000 0.203 169 Q C 1.772 177.611 176.000 -0.269 0.000 0.944 169 Q CA 0.852 56.592 55.803 -0.105 0.000 0.892 169 Q CB 0.982 29.706 28.738 -0.023 0.000 0.983 169 Q HN 0.216 nan 8.270 nan 0.000 0.482 170 V N -1.826 117.835 119.914 -0.421 0.000 3.251 170 V HA 0.041 4.154 4.120 -0.011 0.000 0.239 170 V C 1.557 177.372 176.094 -0.465 0.000 1.332 170 V CA 0.564 62.495 62.300 -0.615 0.000 1.224 170 V CB 0.977 32.039 31.823 -1.268 0.000 1.004 170 V HN 0.049 nan 8.190 nan 0.000 0.464 171 S N -0.719 114.772 115.700 -0.349 0.000 2.439 171 S HA -0.110 4.354 4.470 -0.011 0.000 0.224 171 S C 1.818 176.355 174.600 -0.105 0.000 1.029 171 S CA 1.181 59.297 58.200 -0.141 0.000 0.946 171 S CB -0.061 63.178 63.200 0.064 0.000 0.797 171 S HN 0.627 nan 8.310 nan 0.000 0.504 172 C N 2.008 121.240 119.300 -0.114 0.000 2.476 172 C HA 0.070 4.523 4.460 -0.011 0.000 0.278 172 C C 2.643 177.525 174.990 -0.180 0.000 1.274 172 C CA 0.901 59.847 59.018 -0.119 0.000 1.713 172 C CB -0.903 26.782 27.740 -0.092 0.000 2.039 172 C HN 0.686 nan 8.230 nan 0.000 0.484 173 E N -0.327 119.767 120.200 -0.177 0.000 2.107 173 E HA -0.178 4.165 4.350 -0.011 0.000 0.191 173 E C 2.018 178.495 176.600 -0.204 0.000 0.982 173 E CA 0.864 57.133 56.400 -0.217 0.000 0.809 173 E CB -0.172 29.456 29.700 -0.119 0.000 0.756 173 E HN 0.537 nan 8.360 nan 0.000 0.459 174 L N 1.086 122.227 121.223 -0.137 0.000 2.056 174 L HA -0.057 4.277 4.340 -0.011 0.000 0.207 174 L C -1.079 175.745 176.870 -0.076 0.000 1.078 174 L CA 1.660 56.448 54.840 -0.087 0.000 0.749 174 L CB -0.914 41.108 42.059 -0.061 0.000 0.901 174 L HN 0.110 nan 8.230 nan 0.000 0.433 175 P HA -0.152 nan 4.420 nan 0.000 0.217 175 P C 2.086 179.322 177.300 -0.106 0.000 1.150 175 P CA 1.382 64.449 63.100 -0.055 0.000 0.832 175 P CB 0.031 31.705 31.700 -0.043 0.000 0.787 176 L N -0.903 120.163 121.223 -0.262 0.000 2.056 176 L HA -0.191 4.142 4.340 -0.011 0.000 0.207 176 L C 2.596 179.343 176.870 -0.204 0.000 1.078 176 L CA 1.363 55.926 54.840 -0.461 0.000 0.749 176 L CB -0.939 40.393 42.059 -1.211 0.000 0.901 176 L HN -0.018 nan 8.230 nan 0.000 0.433 177 Q N -0.258 119.477 119.800 -0.109 0.000 2.167 177 Q HA -0.137 4.196 4.340 -0.011 0.000 0.202 177 Q C 2.381 178.430 176.000 0.081 0.000 0.970 177 Q CA 1.536 57.401 55.803 0.104 0.000 0.855 177 Q CB -0.321 28.465 28.738 0.081 0.000 0.911 177 Q HN 0.540 nan 8.270 nan 0.000 0.438 178 A N 0.833 123.675 122.820 0.038 0.000 1.898 178 A HA -0.123 4.190 4.320 -0.011 0.000 0.216 178 A C 2.154 179.777 177.584 0.066 0.000 1.181 178 A CA 0.941 53.009 52.037 0.052 0.000 0.620 178 A CB -0.535 18.497 19.000 0.054 0.000 0.819 178 A HN 0.278 nan 8.150 nan 0.000 0.442 179 I N -0.372 120.239 120.570 0.068 0.000 2.252 179 I HA -0.229 3.935 4.170 -0.011 0.000 0.245 179 I C 2.957 179.141 176.117 0.112 0.000 1.102 179 I CA 0.969 62.316 61.300 0.079 0.000 1.385 179 I CB -0.271 37.770 38.000 0.068 0.000 1.064 179 I HN 0.341 nan 8.210 nan 0.000 0.414 180 A N 0.754 123.676 122.820 0.171 0.000 1.902 180 A HA -0.132 4.182 4.320 -0.011 0.000 0.217 180 A C 2.399 180.064 177.584 0.136 0.000 1.181 180 A CA 1.976 54.130 52.037 0.195 0.000 0.623 180 A CB -1.372 17.801 19.000 0.288 0.000 0.818 180 A HN 0.468 nan 8.150 nan 0.000 0.443 181 G N -0.503 108.362 108.800 0.109 0.000 2.394 181 G HA2 -0.066 3.888 3.960 -0.011 0.000 0.215 181 G HA3 -0.066 3.888 3.960 -0.011 0.000 0.215 181 G C 1.485 176.424 174.900 0.065 0.000 1.165 181 G CA 0.940 46.088 45.100 0.080 0.000 0.784 181 G HN 0.437 nan 8.290 nan 0.000 0.535 182 L N 0.250 121.502 121.223 0.047 0.000 2.081 182 L HA 0.033 4.366 4.340 -0.011 0.000 0.212 182 L C 2.413 179.324 176.870 0.069 0.000 1.080 182 L CA 1.391 56.237 54.840 0.011 0.000 0.754 182 L CB -0.072 41.950 42.059 -0.061 0.000 0.893 182 L HN 0.180 nan 8.230 nan 0.000 0.433 183 L N -1.111 120.183 121.223 0.119 0.000 2.567 183 L HA 0.248 4.582 4.340 -0.011 0.000 0.225 183 L C 1.373 178.352 176.870 0.182 0.000 1.119 183 L CA 0.421 55.379 54.840 0.197 0.000 0.871 183 L CB -0.608 41.588 42.059 0.228 0.000 1.036 183 L HN 0.458 nan 8.230 nan 0.000 0.459 184 G N 1.254 110.132 108.800 0.129 0.000 2.273 184 G HA2 -0.255 3.698 3.960 -0.011 0.000 0.280 184 G HA3 -0.255 3.698 3.960 -0.011 0.000 0.280 184 G C 0.225 175.203 174.900 0.130 0.000 1.047 184 G CA 0.124 45.289 45.100 0.108 0.000 0.869 184 G HN 0.128 nan 8.290 nan 0.000 0.502 185 V N 1.206 121.213 119.914 0.155 0.000 2.540 185 V HA 0.191 4.305 4.120 -0.011 0.000 0.297 185 V C -0.940 175.217 176.094 0.105 0.000 1.024 185 V CA -0.784 61.623 62.300 0.178 0.000 1.105 185 V CB 0.746 32.673 31.823 0.173 0.000 0.938 185 V HN 0.246 nan 8.190 nan 0.000 0.482 186 P HA 0.055 nan 4.420 nan 0.000 0.266 186 P C 0.353 177.654 177.300 0.002 0.000 1.193 186 P CA -0.026 63.108 63.100 0.057 0.000 0.770 186 P CB 0.469 32.212 31.700 0.071 0.000 0.836 187 Q N 1.526 121.316 119.800 -0.017 0.000 2.135 187 Q HA -0.218 4.116 4.340 -0.011 0.000 0.204 187 Q C 1.480 177.420 176.000 -0.101 0.000 0.981 187 Q CA 1.853 57.622 55.803 -0.058 0.000 0.856 187 Q CB -0.630 28.088 28.738 -0.034 0.000 0.902 187 Q HN 0.557 nan 8.270 nan 0.000 0.425 188 E N 0.454 120.613 120.200 -0.068 0.000 2.268 188 E HA -0.128 4.216 4.350 -0.011 0.000 0.195 188 E C 0.753 177.282 176.600 -0.118 0.000 0.995 188 E CA 1.168 57.521 56.400 -0.078 0.000 0.836 188 E CB 0.022 29.701 29.700 -0.035 0.000 0.763 188 E HN 0.338 nan 8.360 nan 0.000 0.491 189 D N -0.361 119.968 120.400 -0.119 0.000 2.360 189 D HA 0.085 4.719 4.640 -0.011 0.000 0.210 189 D C 1.385 177.457 176.300 -0.379 0.000 1.047 189 D CA 0.132 54.016 54.000 -0.193 0.000 0.854 189 D CB 0.133 40.911 40.800 -0.036 0.000 0.936 189 D HN 0.066 nan 8.370 nan 0.000 0.514 190 R N 0.366 120.613 120.500 -0.423 0.000 2.092 190 R HA 0.012 4.345 4.340 -0.011 0.000 0.231 190 R C 2.221 177.872 176.300 -1.083 0.000 1.119 190 R CA 1.139 56.766 56.100 -0.788 0.000 0.970 190 R CB -0.298 29.556 30.300 -0.744 0.000 0.864 190 R HN 0.113 nan 8.270 nan 0.000 0.440 191 G N 2.544 110.946 108.800 -0.663 0.000 2.440 191 G HA2 -0.317 3.637 3.960 -0.011 0.000 0.218 191 G HA3 -0.317 3.637 3.960 -0.011 0.000 0.218 191 G C 1.323 175.955 174.900 -0.446 0.000 1.154 191 G CA 1.116 45.928 45.100 -0.480 0.000 0.767 191 G HN 0.392 nan 8.290 nan 0.000 0.552 192 K N -0.037 120.021 120.400 -0.570 0.000 2.167 192 K HA 0.153 4.466 4.320 -0.011 0.000 0.203 192 K C 2.368 178.377 176.600 -0.986 0.000 1.052 192 K CA 0.966 56.741 56.287 -0.854 0.000 0.956 192 K CB -0.397 31.491 32.500 -1.021 0.000 0.735 192 K HN 0.279 nan 8.250 nan 0.000 0.451 193 L N 1.161 122.009 121.223 -0.625 0.000 2.017 193 L HA -0.095 4.238 4.340 -0.011 0.000 0.208 193 L C 2.055 179.020 176.870 0.160 0.000 1.073 193 L CA 1.660 56.410 54.840 -0.151 0.000 0.745 193 L CB -0.544 41.424 42.059 -0.151 0.000 0.894 193 L HN 0.040 nan 8.230 nan 0.000 0.432 194 F N -0.408 119.479 119.950 -0.104 0.000 2.146 194 F HA -0.144 4.377 4.527 -0.011 0.000 0.298 194 F C 2.678 178.453 175.800 -0.043 0.000 1.096 194 F CA 1.398 59.366 58.000 -0.052 0.000 1.275 194 F CB -1.563 37.403 39.000 -0.056 0.000 1.008 194 F HN 0.383 nan 8.300 nan 0.000 0.480 195 H N -0.786 118.282 119.070 -0.003 0.000 2.290 195 H HA -0.219 4.331 4.556 -0.011 0.000 0.298 195 H C 2.160 177.495 175.328 0.012 0.000 1.087 195 H CA 2.581 58.580 56.048 -0.082 0.000 1.291 195 H CB -0.307 29.299 29.762 -0.259 0.000 1.369 195 H HN 0.050 nan 8.280 nan 0.000 0.492 196 W N 0.646 121.990 121.300 0.073 0.000 2.333 196 W HA -0.137 4.517 4.660 -0.011 0.000 0.316 196 W C 2.860 179.355 176.519 -0.039 0.000 1.215 196 W CA 1.372 58.717 57.345 0.000 0.000 1.278 196 W CB -1.342 28.138 29.460 0.033 0.000 1.154 196 W HN 0.227 nan 8.180 nan 0.000 0.486 197 S N 0.690 116.539 115.700 0.249 0.000 2.387 197 S HA -0.207 4.257 4.470 -0.011 0.000 0.230 197 S C 1.420 176.037 174.600 0.028 0.000 1.035 197 S CA 1.684 59.961 58.200 0.128 0.000 1.014 197 S CB -0.450 62.828 63.200 0.131 0.000 0.836 197 S HN 0.253 nan 8.310 nan 0.000 0.466 198 N N 0.993 119.680 118.700 -0.022 0.000 2.463 198 N HA 0.025 4.758 4.740 -0.011 0.000 0.181 198 N C 0.948 176.357 175.510 -0.168 0.000 1.078 198 N CA 0.471 53.456 53.050 -0.109 0.000 0.902 198 N CB -0.015 38.404 38.487 -0.113 0.000 0.970 198 N HN 0.585 nan 8.380 nan 0.000 0.451 199 E N -0.642 119.478 120.200 -0.133 0.000 2.481 199 E HA 0.148 4.491 4.350 -0.011 0.000 0.198 199 E C 1.058 177.630 176.600 -0.047 0.000 1.027 199 E CA -0.061 56.265 56.400 -0.124 0.000 0.900 199 E CB 0.292 29.922 29.700 -0.115 0.000 0.993 199 E HN 0.191 nan 8.360 nan 0.000 0.482 200 M N 0.593 120.187 119.600 -0.011 0.000 2.534 200 M HA -0.002 4.472 4.480 -0.011 0.000 0.263 200 M C 1.097 177.439 176.300 0.070 0.000 1.152 200 M CA 0.709 56.031 55.300 0.037 0.000 1.145 200 M CB 0.984 33.618 32.600 0.057 0.000 1.333 200 M HN -0.130 nan 8.290 nan 0.000 0.477 201 T N 0.067 114.656 114.554 0.058 0.000 2.747 201 T HA 0.528 4.872 4.350 -0.011 0.000 0.301 201 T C 0.507 175.279 174.700 0.121 0.000 0.952 201 T CA -0.698 61.485 62.100 0.139 0.000 0.983 201 T CB 0.323 69.275 68.868 0.141 0.000 0.930 201 T HN 0.341 nan 8.240 nan 0.000 0.494 202 G N 4.002 112.929 108.800 0.210 0.000 2.414 202 G HA2 0.418 4.371 3.960 -0.011 0.000 0.236 202 G HA3 0.418 4.371 3.960 -0.011 0.000 0.236 202 G C -0.141 174.869 174.900 0.183 0.000 1.293 202 G CA -0.610 44.607 45.100 0.194 0.000 0.869 202 G HN 1.184 nan 8.290 nan 0.000 0.556 203 N N -1.479 117.297 118.700 0.126 0.000 2.825 203 N HA 0.331 5.065 4.740 -0.011 0.000 0.253 203 N C -0.298 175.282 175.510 0.117 0.000 1.426 203 N CA -0.762 52.351 53.050 0.105 0.000 0.851 203 N CB 1.200 39.715 38.487 0.047 0.000 1.470 203 N HN 0.505 nan 8.380 nan 0.000 0.517 204 E N -1.332 118.929 120.200 0.102 0.000 2.585 204 E HA 0.146 4.490 4.350 -0.011 0.000 0.206 204 E C -0.908 175.739 176.600 0.078 0.000 1.007 204 E CA -0.597 55.858 56.400 0.091 0.000 1.028 204 E CB 0.088 29.839 29.700 0.085 0.000 1.087 204 E HN 0.519 nan 8.360 nan 0.000 0.455 205 D N 2.646 123.107 120.400 0.102 0.000 2.350 205 D HA 0.029 4.662 4.640 -0.011 0.000 0.249 205 D C -1.117 175.192 176.300 0.015 0.000 1.119 205 D CA -1.891 52.146 54.000 0.062 0.000 0.886 205 D CB 1.602 42.468 40.800 0.109 0.000 1.195 205 D HN 0.024 nan 8.370 nan 0.000 0.437 206 P HA -0.134 nan 4.420 nan 0.000 0.222 206 P C 1.018 178.283 177.300 -0.059 0.000 1.147 206 P CA 0.818 63.908 63.100 -0.018 0.000 0.790 206 P CB 0.315 32.005 31.700 -0.015 0.000 0.780 207 E N -0.791 119.280 120.200 -0.215 0.000 2.268 207 E HA -0.157 4.187 4.350 -0.011 0.000 0.195 207 E C 0.416 176.831 176.600 -0.309 0.000 0.995 207 E CA 0.759 56.946 56.400 -0.355 0.000 0.836 207 E CB -0.140 29.153 29.700 -0.678 0.000 0.763 207 E HN 0.286 nan 8.360 nan 0.000 0.491 208 Y N -1.442 118.911 120.300 0.089 0.000 2.696 208 Y HA 0.431 4.975 4.550 -0.010 0.000 0.260 208 Y C 1.288 177.103 175.900 -0.141 0.000 1.165 208 Y CA -0.138 57.925 58.100 -0.062 0.000 1.189 208 Y CB 0.077 38.496 38.460 -0.069 0.000 1.180 208 Y HN 0.063 nan 8.280 nan 0.000 0.538 209 A N 0.099 122.988 122.820 0.115 0.000 2.067 209 A HA -0.167 4.147 4.320 -0.011 0.000 0.219 209 A C 1.746 179.380 177.584 0.084 0.000 1.158 209 A CA 1.709 53.804 52.037 0.097 0.000 0.661 209 A CB -0.829 18.237 19.000 0.110 0.000 0.801 209 A HN 0.643 nan 8.150 nan 0.000 0.452 210 H N -1.674 117.450 119.070 0.091 0.000 2.517 210 H HA 0.408 4.957 4.556 -0.011 0.000 0.282 210 H C 0.065 175.449 175.328 0.094 0.000 1.023 210 H CA -0.388 55.709 56.048 0.082 0.000 1.169 210 H CB -0.437 29.371 29.762 0.076 0.000 1.454 210 H HN 0.339 nan 8.280 nan 0.000 0.556 211 I N 1.660 122.037 120.570 -0.322 0.000 2.460 211 I HA 0.141 4.305 4.170 -0.011 0.000 0.298 211 I C -0.593 175.491 176.117 -0.054 0.000 0.989 211 I CA -0.613 60.564 61.300 -0.205 0.000 1.173 211 I CB 1.980 39.826 38.000 -0.256 0.000 1.338 211 I HN 0.002 nan 8.210 nan 0.000 0.456 212 D N 7.811 128.206 120.400 -0.008 0.000 2.454 212 D HA 0.333 4.966 4.640 -0.011 0.000 0.247 212 D C -1.755 174.556 176.300 0.019 0.000 1.129 212 D CA -1.989 52.022 54.000 0.017 0.000 0.877 212 D CB 1.820 42.642 40.800 0.036 0.000 1.082 212 D HN 0.070 nan 8.370 nan 0.000 0.537 213 P HA -0.351 nan 4.420 nan 0.000 0.234 213 P C 0.861 178.172 177.300 0.019 0.000 1.067 213 P CA 2.210 65.325 63.100 0.025 0.000 1.034 213 P CB 0.243 31.966 31.700 0.038 0.000 0.739 214 K N -1.646 118.762 120.400 0.014 0.000 2.001 214 K HA -0.046 4.268 4.320 -0.011 0.000 0.208 214 K C 2.234 178.831 176.600 -0.005 0.000 1.048 214 K CA 1.540 57.829 56.287 0.003 0.000 0.932 214 K CB -0.705 31.797 32.500 0.002 0.000 0.715 214 K HN 0.107 nan 8.250 nan 0.000 0.437 215 A N 1.152 123.979 122.820 0.012 0.000 1.877 215 A HA -0.164 4.150 4.320 -0.011 0.000 0.216 215 A C 2.257 179.834 177.584 -0.010 0.000 1.186 215 A CA 1.968 54.014 52.037 0.015 0.000 0.620 215 A CB -0.645 18.389 19.000 0.057 0.000 0.822 215 A HN 0.187 nan 8.150 nan 0.000 0.443 216 S N 0.095 115.810 115.700 0.024 0.000 2.382 216 S HA -0.111 4.353 4.470 -0.011 0.000 0.228 216 S C 2.297 176.807 174.600 -0.149 0.000 1.027 216 S CA 1.391 59.599 58.200 0.013 0.000 0.991 216 S CB -0.297 62.987 63.200 0.139 0.000 0.823 216 S HN 0.635 nan 8.310 nan 0.000 0.469 217 S N 1.773 117.426 115.700 -0.079 0.000 2.356 217 S HA -0.069 4.395 4.470 -0.011 0.000 0.223 217 S C 2.303 176.804 174.600 -0.164 0.000 1.032 217 S CA 1.046 59.192 58.200 -0.090 0.000 1.005 217 S CB -0.554 62.635 63.200 -0.019 0.000 0.867 217 S HN 0.616 nan 8.310 nan 0.000 0.449 218 A N 1.607 124.340 122.820 -0.145 0.000 1.902 218 A HA -0.164 4.150 4.320 -0.011 0.000 0.217 218 A C 2.004 179.433 177.584 -0.259 0.000 1.181 218 A CA 1.537 53.478 52.037 -0.159 0.000 0.623 218 A CB -0.544 18.396 19.000 -0.101 0.000 0.818 218 A HN 0.578 nan 8.150 nan 0.000 0.443 219 E N -0.907 119.069 120.200 -0.373 0.000 2.107 219 E HA -0.128 4.216 4.350 -0.011 0.000 0.191 219 E C 1.884 177.839 176.600 -1.075 0.000 0.982 219 E CA 1.009 57.038 56.400 -0.618 0.000 0.809 219 E CB -0.189 29.159 29.700 -0.587 0.000 0.756 219 E HN 0.488 nan 8.360 nan 0.000 0.459 220 L N 1.064 121.662 121.223 -1.043 0.000 2.109 220 L HA -0.012 4.322 4.340 -0.011 0.000 0.207 220 L C 2.021 178.709 176.870 -0.304 0.000 1.086 220 L CA 1.184 55.584 54.840 -0.734 0.000 0.760 220 L CB -0.209 41.653 42.059 -0.327 0.000 0.910 220 L HN 0.087 nan 8.230 nan 0.000 0.437 221 I N -0.881 119.524 120.570 -0.275 0.000 2.315 221 I HA -0.154 4.010 4.170 -0.011 0.000 0.248 221 I C 2.230 178.240 176.117 -0.179 0.000 1.117 221 I CA 1.228 62.395 61.300 -0.221 0.000 1.404 221 I CB -0.498 37.335 38.000 -0.278 0.000 1.071 221 I HN 0.365 nan 8.210 nan 0.000 0.419 222 G N -0.038 108.645 108.800 -0.195 0.000 2.459 222 G HA2 -0.386 3.568 3.960 -0.011 0.000 0.217 222 G HA3 -0.386 3.568 3.960 -0.011 0.000 0.217 222 G C 1.578 176.447 174.900 -0.052 0.000 1.183 222 G CA 1.201 46.225 45.100 -0.127 0.000 0.776 222 G HN 0.499 nan 8.290 nan 0.000 0.552 223 Y N 2.060 122.255 120.300 -0.174 0.000 2.114 223 Y HA -0.118 4.426 4.550 -0.011 0.000 0.282 223 Y C 2.991 178.922 175.900 0.052 0.000 1.165 223 Y CA 1.906 59.993 58.100 -0.021 0.000 1.148 223 Y CB -0.448 38.054 38.460 0.069 0.000 0.972 223 Y HN 0.268 nan 8.280 nan 0.000 0.504 224 A N 0.320 123.210 122.820 0.117 0.000 1.917 224 A HA -0.268 4.045 4.320 -0.011 0.000 0.219 224 A C 2.302 179.990 177.584 0.174 0.000 1.182 224 A CA 2.382 54.504 52.037 0.141 0.000 0.633 224 A CB -0.823 18.177 19.000 0.001 0.000 0.819 224 A HN 0.638 nan 8.150 nan 0.000 0.448 225 M N -0.746 118.880 119.600 0.043 0.000 2.288 225 M HA -0.065 4.408 4.480 -0.011 0.000 0.266 225 M C 2.617 178.896 176.300 -0.035 0.000 1.072 225 M CA 1.551 56.871 55.300 0.034 0.000 1.132 225 M CB -0.238 32.340 32.600 -0.037 0.000 1.386 225 M HN 0.490 nan 8.290 nan 0.000 0.432 226 K N 0.694 121.042 120.400 -0.087 0.000 2.057 226 K HA -0.156 4.158 4.320 -0.011 0.000 0.207 226 K C 1.711 178.208 176.600 -0.172 0.000 1.049 226 K CA 2.008 58.222 56.287 -0.122 0.000 0.931 226 K CB -1.134 31.291 32.500 -0.124 0.000 0.714 226 K HN 0.530 nan 8.250 nan 0.000 0.440 227 M N 0.051 119.495 119.600 -0.260 0.000 2.067 227 M HA -0.072 4.401 4.480 -0.011 0.000 0.260 227 M C 2.574 178.767 176.300 -0.177 0.000 1.069 227 M CA 2.075 57.227 55.300 -0.247 0.000 1.117 227 M CB -0.199 32.251 32.600 -0.250 0.000 1.334 227 M HN 0.381 nan 8.290 nan 0.000 0.407 228 A N 0.443 123.153 122.820 -0.182 0.000 1.978 228 A HA -0.174 4.140 4.320 -0.011 0.000 0.220 228 A C 2.042 179.517 177.584 -0.181 0.000 1.170 228 A CA 2.525 54.373 52.037 -0.316 0.000 0.636 228 A CB -1.549 17.248 19.000 -0.338 0.000 0.810 228 A HN 0.720 nan 8.150 nan 0.000 0.448 229 E N -0.995 119.134 120.200 -0.119 0.000 2.031 229 E HA -0.147 4.197 4.350 -0.011 0.000 0.193 229 E C 2.037 178.585 176.600 -0.087 0.000 0.994 229 E CA 2.354 58.701 56.400 -0.088 0.000 0.800 229 E CB -1.485 28.175 29.700 -0.068 0.000 0.752 229 E HN 0.950 nan 8.360 nan 0.000 0.447 230 E N 0.495 120.639 120.200 -0.093 0.000 2.267 230 E HA -0.049 4.295 4.350 -0.011 0.000 0.197 230 E C 1.599 178.152 176.600 -0.078 0.000 0.998 230 E CA 1.523 57.876 56.400 -0.077 0.000 0.830 230 E CB -0.347 29.306 29.700 -0.077 0.000 0.751 230 E HN 0.414 nan 8.360 nan 0.000 0.491 240 V N 1.708 121.676 119.914 0.089 0.000 2.277 240 V HA -0.381 3.732 4.120 -0.011 0.000 0.253 240 V C 2.665 178.668 176.094 -0.151 0.000 1.067 240 V CA 3.215 65.498 62.300 -0.029 0.000 1.047 240 V CB -1.281 30.479 31.823 -0.104 0.000 0.649 240 V HN 0.688 nan 8.190 nan 0.000 0.447 241 T N -0.873 113.626 114.554 -0.093 0.000 2.635 241 T HA -0.342 4.001 4.350 -0.011 0.000 0.267 241 T C 1.906 176.568 174.700 -0.064 0.000 1.040 241 T CA 2.383 64.432 62.100 -0.085 0.000 1.156 241 T CB -0.372 68.456 68.868 -0.067 0.000 0.863 241 T HN 0.633 nan 8.240 nan 0.000 0.430 242 Q N 0.185 119.963 119.800 -0.036 0.000 2.152 242 Q HA -0.085 4.249 4.340 -0.011 0.000 0.206 242 Q C 2.517 178.496 176.000 -0.035 0.000 0.985 242 Q CA 1.815 57.602 55.803 -0.027 0.000 0.863 242 Q CB -0.346 28.386 28.738 -0.011 0.000 0.904 242 Q HN 0.568 nan 8.270 nan 0.000 0.422 243 L N -0.251 120.948 121.223 -0.040 0.000 2.162 243 L HA -0.073 4.260 4.340 -0.011 0.000 0.205 243 L C 2.214 179.057 176.870 -0.045 0.000 1.086 243 L CA 0.592 55.410 54.840 -0.036 0.000 0.778 243 L CB -0.224 41.842 42.059 0.012 0.000 0.928 243 L HN 0.299 nan 8.230 nan 0.000 0.446 244 I N -3.742 116.765 120.570 -0.105 0.000 3.603 244 I HA 0.064 4.228 4.170 -0.011 0.000 0.297 244 I C 0.872 176.942 176.117 -0.078 0.000 1.269 244 I CA 0.112 61.346 61.300 -0.110 0.000 1.361 244 I CB -0.158 37.711 38.000 -0.218 0.000 1.063 244 I HN 0.056 nan 8.210 nan 0.000 0.448 245 Q N 2.559 122.318 119.800 -0.068 0.000 2.304 245 Q HA 0.541 4.875 4.340 -0.011 0.000 0.260 245 Q C 0.175 176.156 176.000 -0.031 0.000 0.965 245 Q CA -0.378 55.397 55.803 -0.046 0.000 0.898 245 Q CB 1.456 30.169 28.738 -0.042 0.000 1.196 245 Q HN 0.560 nan 8.270 nan 0.000 0.402 246 A N 3.267 126.072 122.820 -0.024 0.000 2.511 246 A HA 0.098 4.412 4.320 -0.011 0.000 0.242 246 A C -0.112 177.463 177.584 -0.015 0.000 1.069 246 A CA -0.276 51.751 52.037 -0.016 0.000 0.763 246 A CB 0.114 19.106 19.000 -0.013 0.000 1.001 246 A HN 0.777 nan 8.150 nan 0.000 0.498 251 E N 1.760 121.957 120.200 -0.004 0.000 2.480 251 E HA 0.271 4.614 4.350 -0.011 0.000 0.258 251 E C 0.394 176.991 176.600 -0.004 0.000 0.984 251 E CA 0.685 57.083 56.400 -0.003 0.000 0.930 251 E CB 0.807 30.502 29.700 -0.008 0.000 0.936 251 E HN 0.774 nan 8.360 nan 0.000 0.466 252 K N 1.217 121.619 120.400 0.004 0.000 2.555 252 K HA 0.463 4.776 4.320 -0.011 0.000 0.279 252 K C -0.663 175.952 176.600 0.024 0.000 0.986 252 K CA -0.904 55.385 56.287 0.003 0.000 0.880 252 K CB 0.816 33.314 32.500 -0.004 0.000 1.474 252 K HN 0.156 nan 8.250 nan 0.000 0.433 253 L N 2.388 123.632 121.223 0.035 0.000 2.380 253 L HA 0.178 4.512 4.340 -0.011 0.000 0.273 253 L C 0.700 177.621 176.870 0.085 0.000 1.138 253 L CA -0.482 54.408 54.840 0.083 0.000 0.832 253 L CB 1.199 43.338 42.059 0.134 0.000 1.124 253 L HN 0.919 nan 8.230 nan 0.000 0.454 254 S N 0.503 116.266 115.700 0.104 0.000 2.589 254 S HA 0.032 4.495 4.470 -0.011 0.000 0.265 254 S C 0.607 175.276 174.600 0.115 0.000 1.342 254 S CA -0.648 57.607 58.200 0.092 0.000 1.005 254 S CB 1.083 64.342 63.200 0.099 0.000 0.909 254 S HN 0.603 nan 8.310 nan 0.000 0.555 255 D N 0.911 121.355 120.400 0.073 0.000 2.144 255 D HA -0.060 4.574 4.640 -0.011 0.000 0.199 255 D C 1.304 177.650 176.300 0.076 0.000 0.984 255 D CA 1.418 55.465 54.000 0.079 0.000 0.834 255 D CB -0.392 40.420 40.800 0.020 0.000 0.955 255 D HN 0.629 nan 8.370 nan 0.000 0.465 256 D N 0.460 120.874 120.400 0.024 0.000 2.097 256 D HA -0.115 4.518 4.640 -0.011 0.000 0.195 256 D C 1.938 178.231 176.300 -0.012 0.000 0.989 256 D CA 0.790 54.731 54.000 -0.098 0.000 0.827 256 D CB -0.245 40.569 40.800 0.023 0.000 0.966 256 D HN 0.352 nan 8.370 nan 0.000 0.456 257 E N -0.453 119.891 120.200 0.240 0.000 2.051 257 E HA -0.167 4.177 4.350 -0.011 0.000 0.192 257 E C 1.893 178.682 176.600 0.315 0.000 0.991 257 E CA 0.475 57.091 56.400 0.360 0.000 0.799 257 E CB -0.214 29.651 29.700 0.275 0.000 0.748 257 E HN 0.211 nan 8.360 nan 0.000 0.449 258 F N 1.293 121.324 119.950 0.136 0.000 2.095 258 F HA -0.168 4.352 4.527 -0.010 0.000 0.298 258 F C 2.129 178.034 175.800 0.175 0.000 1.104 258 F CA 1.921 60.028 58.000 0.179 0.000 1.232 258 F CB -0.757 38.304 39.000 0.102 0.000 0.987 258 F HN -0.025 nan 8.300 nan 0.000 0.475 259 G N -0.304 108.463 108.800 -0.055 0.000 2.446 259 G HA2 -0.307 3.646 3.960 -0.011 0.000 0.217 259 G HA3 -0.307 3.646 3.960 -0.011 0.000 0.217 259 G C 1.617 176.371 174.900 -0.242 0.000 1.168 259 G CA 1.069 46.017 45.100 -0.252 0.000 0.771 259 G HN 0.373 nan 8.290 nan 0.000 0.551 260 F N 0.117 120.079 119.950 0.020 0.000 2.171 260 F HA 0.055 4.575 4.527 -0.011 0.000 0.300 260 F C 2.218 178.063 175.800 0.075 0.000 1.090 260 F CA 0.566 58.599 58.000 0.055 0.000 1.293 260 F CB -0.921 38.152 39.000 0.121 0.000 1.013 260 F HN 0.167 nan 8.300 nan 0.000 0.486 261 F N 0.746 120.745 119.950 0.082 0.000 2.046 261 F HA -0.226 4.295 4.527 -0.011 0.000 0.297 261 F C 2.283 178.043 175.800 -0.067 0.000 1.123 261 F CA 1.537 59.544 58.000 0.013 0.000 1.199 261 F CB -0.961 38.031 39.000 -0.014 0.000 0.972 261 F HN -0.204 nan 8.300 nan 0.000 0.474 262 V N -0.143 119.501 119.914 -0.451 0.000 2.332 262 V HA -0.308 3.806 4.120 -0.011 0.000 0.248 262 V C 2.511 178.468 176.094 -0.229 0.000 1.055 262 V CA 1.713 63.724 62.300 -0.482 0.000 1.038 262 V CB -0.932 30.641 31.823 -0.418 0.000 0.651 262 V HN 0.325 nan 8.190 nan 0.000 0.450 263 V N -0.274 119.571 119.914 -0.115 0.000 2.343 263 V HA -0.370 3.744 4.120 -0.011 0.000 0.247 263 V C 2.370 178.470 176.094 0.011 0.000 1.051 263 V CA 2.658 64.945 62.300 -0.022 0.000 1.036 263 V CB -0.573 31.265 31.823 0.025 0.000 0.654 263 V HN 0.661 nan 8.190 nan 0.000 0.451 264 M N -0.602 119.010 119.600 0.020 0.000 2.080 264 M HA -0.205 4.269 4.480 -0.011 0.000 0.260 264 M C 2.010 178.307 176.300 -0.005 0.000 1.068 264 M CA 2.160 57.481 55.300 0.036 0.000 1.109 264 M CB -0.317 32.333 32.600 0.083 0.000 1.342 264 M HN 0.220 nan 8.290 nan 0.000 0.405 265 L N 0.051 121.207 121.223 -0.113 0.000 2.093 265 L HA -0.109 4.224 4.340 -0.011 0.000 0.208 265 L C 2.795 179.659 176.870 -0.011 0.000 1.085 265 L CA 1.049 55.838 54.840 -0.085 0.000 0.755 265 L CB -1.149 40.774 42.059 -0.228 0.000 0.904 265 L HN 0.514 nan 8.230 nan 0.000 0.435 266 A N -0.328 122.484 122.820 -0.014 0.000 1.986 266 A HA -0.162 4.152 4.320 -0.011 0.000 0.220 266 A C 2.244 179.860 177.584 0.053 0.000 1.171 266 A CA 2.007 54.065 52.037 0.034 0.000 0.640 266 A CB -0.576 18.456 19.000 0.052 0.000 0.811 266 A HN 0.266 nan 8.150 nan 0.000 0.451 267 V N -1.125 118.832 119.914 0.071 0.000 2.492 267 V HA -0.000 4.113 4.120 -0.011 0.000 0.241 267 V C 2.946 179.126 176.094 0.143 0.000 1.041 267 V CA 1.330 63.701 62.300 0.118 0.000 1.057 267 V CB -1.009 30.905 31.823 0.152 0.000 0.711 267 V HN 0.558 nan 8.190 nan 0.000 0.468 268 A N 0.566 123.461 122.820 0.126 0.000 1.933 268 A HA -0.044 4.270 4.320 -0.011 0.000 0.218 268 A C 2.085 179.749 177.584 0.133 0.000 1.175 268 A CA 2.031 54.155 52.037 0.146 0.000 0.628 268 A CB -0.769 18.294 19.000 0.106 0.000 0.814 268 A HN 0.585 nan 8.150 nan 0.000 0.444 269 G N -1.731 107.131 108.800 0.102 0.000 3.453 269 G HA2 0.179 4.132 3.960 -0.011 0.000 0.263 269 G HA3 0.179 4.132 3.960 -0.011 0.000 0.263 269 G C 0.860 175.796 174.900 0.060 0.000 1.060 269 G CA 0.659 45.819 45.100 0.100 0.000 0.793 269 G HN 0.431 nan 8.290 nan 0.000 0.532 270 N N 1.198 119.922 118.700 0.041 0.000 2.349 270 N HA -0.003 4.731 4.740 -0.011 0.000 0.216 270 N C 1.695 177.196 175.510 -0.016 0.000 1.025 270 N CA 0.706 53.752 53.050 -0.008 0.000 1.074 270 N CB -0.018 38.459 38.487 -0.017 0.000 1.323 270 N HN 0.155 nan 8.380 nan 0.000 0.560 271 E N -0.405 119.781 120.200 -0.024 0.000 2.478 271 E HA -0.067 4.276 4.350 -0.011 0.000 0.198 271 E C 1.436 178.010 176.600 -0.044 0.000 1.046 271 E CA 1.040 57.407 56.400 -0.055 0.000 0.870 271 E CB -0.036 29.605 29.700 -0.100 0.000 0.818 271 E HN 0.650 nan 8.360 nan 0.000 0.527 272 T N -1.553 113.002 114.554 0.001 0.000 2.639 272 T HA -0.128 4.215 4.350 -0.011 0.000 0.261 272 T C 2.115 176.828 174.700 0.023 0.000 1.053 272 T CA 1.529 63.635 62.100 0.011 0.000 1.158 272 T CB -0.664 68.246 68.868 0.070 0.000 0.863 272 T HN -0.056 nan 8.240 nan 0.000 0.413 273 T N 1.223 115.812 114.554 0.058 0.000 2.904 273 T HA 0.061 4.405 4.350 -0.011 0.000 0.267 273 T C 2.027 176.766 174.700 0.064 0.000 1.059 273 T CA 0.817 62.968 62.100 0.085 0.000 1.137 273 T CB -0.269 68.664 68.868 0.108 0.000 0.879 273 T HN 0.351 nan 8.240 nan 0.000 0.467 274 R N 1.460 121.975 120.500 0.026 0.000 2.096 274 R HA -0.128 4.205 4.340 -0.011 0.000 0.240 274 R C 2.015 178.345 176.300 0.050 0.000 1.139 274 R CA 1.607 57.718 56.100 0.019 0.000 0.952 274 R CB -0.233 30.055 30.300 -0.021 0.000 0.854 274 R HN 0.311 nan 8.270 nan 0.000 0.436 275 N N 0.120 118.829 118.700 0.015 0.000 2.409 275 N HA -0.107 4.626 4.740 -0.011 0.000 0.179 275 N C 1.756 177.284 175.510 0.029 0.000 1.032 275 N CA 1.301 54.353 53.050 0.003 0.000 0.898 275 N CB 0.035 38.486 38.487 -0.059 0.000 0.971 275 N HN 0.353 nan 8.380 nan 0.000 0.441 276 S N 0.971 116.701 115.700 0.050 0.000 2.368 276 S HA -0.056 4.408 4.470 -0.011 0.000 0.225 276 S C 2.044 176.776 174.600 0.220 0.000 1.030 276 S CA 0.633 58.886 58.200 0.089 0.000 0.999 276 S CB -0.489 62.761 63.200 0.085 0.000 0.844 276 S HN 0.211 nan 8.310 nan 0.000 0.459 277 I N 1.682 122.406 120.570 0.257 0.000 2.193 277 I HA -0.121 4.042 4.170 -0.011 0.000 0.240 277 I C 2.875 179.244 176.117 0.419 0.000 1.084 277 I CA 1.491 63.011 61.300 0.365 0.000 1.365 277 I CB -1.098 36.990 38.000 0.146 0.000 1.064 277 I HN 0.306 nan 8.210 nan 0.000 0.410 278 T N 0.375 115.119 114.554 0.316 0.000 2.652 278 T HA -0.249 4.095 4.350 -0.011 0.000 0.267 278 T C 1.861 176.555 174.700 -0.009 0.000 1.039 278 T CA 1.532 63.789 62.100 0.263 0.000 1.153 278 T CB -0.331 68.648 68.868 0.185 0.000 0.863 278 T HN 0.406 nan 8.240 nan 0.000 0.428 279 Q N 0.095 119.878 119.800 -0.028 0.000 2.311 279 Q HA 0.084 4.418 4.340 -0.011 0.000 0.203 279 Q C 2.727 178.668 176.000 -0.099 0.000 0.954 279 Q CA 0.833 56.568 55.803 -0.113 0.000 0.885 279 Q CB -0.260 28.437 28.738 -0.068 0.000 0.963 279 Q HN 0.598 nan 8.270 nan 0.000 0.471 280 G N 1.120 109.916 108.800 -0.006 0.000 2.418 280 G HA2 -0.277 3.677 3.960 -0.011 0.000 0.217 280 G HA3 -0.277 3.677 3.960 -0.011 0.000 0.217 280 G C 1.378 176.149 174.900 -0.215 0.000 1.158 280 G CA 0.784 45.770 45.100 -0.190 0.000 0.771 280 G HN 0.195 nan 8.290 nan 0.000 0.545 281 M N 0.109 119.826 119.600 0.194 0.000 2.254 281 M HA 0.267 4.740 4.480 -0.011 0.000 0.265 281 M C 2.465 178.751 176.300 -0.023 0.000 1.066 281 M CA 1.097 56.518 55.300 0.201 0.000 1.123 281 M CB -0.347 32.295 32.600 0.070 0.000 1.388 281 M HN 0.203 nan 8.290 nan 0.000 0.425 282 M N -0.815 118.606 119.600 -0.298 0.000 2.117 282 M HA -0.167 4.306 4.480 -0.011 0.000 0.262 282 M C 2.136 178.256 176.300 -0.300 0.000 1.065 282 M CA 1.822 56.842 55.300 -0.467 0.000 1.114 282 M CB -0.596 31.580 32.600 -0.707 0.000 1.361 282 M HN 0.418 nan 8.290 nan 0.000 0.408 283 A N -0.068 122.455 122.820 -0.495 0.000 1.902 283 A HA -0.164 4.150 4.320 -0.011 0.000 0.217 283 A C 1.825 179.017 177.584 -0.653 0.000 1.181 283 A CA 1.550 53.015 52.037 -0.953 0.000 0.623 283 A CB -0.946 16.547 19.000 -2.511 0.000 0.818 283 A HN 0.409 nan 8.150 nan 0.000 0.443 284 F N 0.132 119.847 119.950 -0.392 0.000 2.171 284 F HA -0.053 4.468 4.527 -0.011 0.000 0.300 284 F C 2.761 178.496 175.800 -0.109 0.000 1.090 284 F CA 0.539 58.460 58.000 -0.132 0.000 1.293 284 F CB -0.799 38.018 39.000 -0.304 0.000 1.013 284 F HN 0.262 nan 8.300 nan 0.000 0.486 285 A N -0.710 122.129 122.820 0.032 0.000 1.969 285 A HA -0.178 4.136 4.320 -0.011 0.000 0.218 285 A C 2.057 179.649 177.584 0.013 0.000 1.169 285 A CA 1.780 53.838 52.037 0.034 0.000 0.635 285 A CB -0.549 18.535 19.000 0.141 0.000 0.810 285 A HN 0.288 nan 8.150 nan 0.000 0.445 286 E N -0.411 119.752 120.200 -0.062 0.000 2.318 286 E HA -0.016 4.327 4.350 -0.011 0.000 0.193 286 E C -0.298 176.084 176.600 -0.364 0.000 0.998 286 E CA 0.597 56.868 56.400 -0.214 0.000 0.859 286 E CB -0.123 29.398 29.700 -0.298 0.000 0.812 286 E HN 0.733 nan 8.360 nan 0.000 0.492 287 H N -0.632 118.462 119.070 0.041 0.000 2.348 287 H HA 0.221 4.771 4.556 -0.011 0.000 0.232 287 H C -1.930 173.545 175.328 0.246 0.000 1.419 287 H CA -1.809 54.318 56.048 0.131 0.000 1.416 287 H CB 1.199 31.060 29.762 0.165 0.000 1.510 287 H HN 0.089 nan 8.280 nan 0.000 0.507 288 P HA -0.152 nan 4.420 nan 0.000 0.220 288 P C 0.705 178.192 177.300 0.312 0.000 1.148 288 P CA 1.060 64.343 63.100 0.304 0.000 0.803 288 P CB 0.602 32.420 31.700 0.197 0.000 0.782 289 D N -0.588 119.962 120.400 0.249 0.000 2.178 289 D HA -0.140 4.494 4.640 -0.011 0.000 0.201 289 D C 2.155 178.596 176.300 0.235 0.000 0.980 289 D CA 0.979 55.096 54.000 0.196 0.000 0.842 289 D CB -0.429 40.460 40.800 0.149 0.000 0.948 289 D HN 0.186 nan 8.370 nan 0.000 0.472 290 Q N -0.556 119.451 119.800 0.346 0.000 2.083 290 Q HA -0.112 4.222 4.340 -0.011 0.000 0.198 290 Q C 2.142 178.483 176.000 0.568 0.000 0.969 290 Q CA 0.575 56.618 55.803 0.401 0.000 0.838 290 Q CB -0.499 28.480 28.738 0.400 0.000 0.900 290 Q HN 0.565 nan 8.270 nan 0.000 0.436 291 W N 1.917 123.435 121.300 0.364 0.000 2.335 291 W HA -0.211 4.443 4.660 -0.010 0.000 0.311 291 W C 1.468 178.003 176.519 0.026 0.000 1.213 291 W CA 1.123 58.478 57.345 0.017 0.000 1.274 291 W CB 0.327 29.819 29.460 0.053 0.000 1.148 291 W HN 0.142 nan 8.180 nan 0.000 0.498 292 E N 0.765 120.979 120.200 0.023 0.000 2.058 292 E HA -0.266 4.077 4.350 -0.011 0.000 0.194 292 E C 1.999 178.525 176.600 -0.122 0.000 0.997 292 E CA 1.516 57.843 56.400 -0.121 0.000 0.801 292 E CB -1.116 28.583 29.700 -0.003 0.000 0.746 292 E HN 0.335 nan 8.360 nan 0.000 0.450 293 L N 0.276 121.493 121.223 -0.009 0.000 2.017 293 L HA -0.205 4.129 4.340 -0.011 0.000 0.208 293 L C 2.419 179.259 176.870 -0.051 0.000 1.073 293 L CA 1.672 56.506 54.840 -0.010 0.000 0.745 293 L CB -0.820 41.267 42.059 0.047 0.000 0.894 293 L HN 0.121 nan 8.230 nan 0.000 0.432 294 Y N 0.470 120.706 120.300 -0.107 0.000 2.128 294 Y HA -0.287 4.257 4.550 -0.010 0.000 0.284 294 Y C 2.408 178.145 175.900 -0.271 0.000 1.154 294 Y CA 2.158 60.177 58.100 -0.136 0.000 1.149 294 Y CB -0.161 38.217 38.460 -0.137 0.000 0.976 294 Y HN 0.184 nan 8.280 nan 0.000 0.505 295 K N 0.092 120.229 120.400 -0.439 0.000 2.147 295 K HA -0.175 4.139 4.320 -0.011 0.000 0.205 295 K C 1.998 178.393 176.600 -0.342 0.000 1.049 295 K CA 1.680 57.675 56.287 -0.488 0.000 0.936 295 K CB -0.095 32.040 32.500 -0.608 0.000 0.722 295 K HN 0.381 nan 8.250 nan 0.000 0.446 296 K N 0.359 120.597 120.400 -0.271 0.000 1.991 296 K HA -0.081 4.232 4.320 -0.011 0.000 0.207 296 K C 2.013 178.494 176.600 -0.199 0.000 1.045 296 K CA 1.702 57.875 56.287 -0.191 0.000 0.937 296 K CB 0.082 32.501 32.500 -0.135 0.000 0.720 296 K HN 0.122 nan 8.250 nan 0.000 0.438 297 V N -2.004 117.774 119.914 -0.226 0.000 3.477 297 V HA 0.221 4.334 4.120 -0.011 0.000 0.297 297 V C -0.332 175.606 176.094 -0.261 0.000 1.433 297 V CA -0.633 61.551 62.300 -0.192 0.000 1.052 297 V CB -0.057 31.698 31.823 -0.114 0.000 0.895 297 V HN 0.226 nan 8.190 nan 0.000 0.438 298 R N -0.289 119.897 120.500 -0.523 0.000 3.109 298 R HA -0.122 4.211 4.340 -0.011 0.000 0.241 298 R C -2.132 174.053 176.300 -0.192 0.000 0.882 298 R CA 0.939 56.643 56.100 -0.660 0.000 0.604 298 R CB -2.690 27.366 30.300 -0.407 0.000 1.040 298 R HN 0.563 nan 8.270 nan 0.000 0.480 299 P HA 0.050 nan 4.420 nan 0.000 0.274 299 P C 0.871 178.219 177.300 0.080 0.000 1.246 299 P CA -0.322 62.784 63.100 0.010 0.000 0.795 299 P CB 0.675 32.386 31.700 0.019 0.000 1.006 300 E N 0.692 120.929 120.200 0.063 0.000 2.268 300 E HA -0.112 4.232 4.350 -0.011 0.000 0.195 300 E C 1.061 177.718 176.600 0.096 0.000 0.995 300 E CA 1.676 58.125 56.400 0.083 0.000 0.836 300 E CB -0.352 29.384 29.700 0.059 0.000 0.763 300 E HN 0.540 nan 8.360 nan 0.000 0.491 301 T N -2.382 112.217 114.554 0.076 0.000 3.081 301 T HA 0.300 4.644 4.350 -0.011 0.000 0.255 301 T C 1.893 176.623 174.700 0.051 0.000 1.113 301 T CA 0.561 62.697 62.100 0.059 0.000 1.082 301 T CB 0.206 69.089 68.868 0.024 0.000 0.939 301 T HN 0.162 nan 8.240 nan 0.000 0.506 302 A N 1.990 124.868 122.820 0.097 0.000 1.873 302 A HA 0.344 4.658 4.320 -0.011 0.000 0.215 302 A C 2.773 180.380 177.584 0.039 0.000 1.186 302 A CA 1.554 53.642 52.037 0.086 0.000 0.616 302 A CB -1.365 17.821 19.000 0.310 0.000 0.823 302 A HN 0.646 nan 8.150 nan 0.000 0.442 303 A N -0.291 122.601 122.820 0.119 0.000 1.908 303 A HA -0.208 4.105 4.320 -0.011 0.000 0.218 303 A C 1.828 179.469 177.584 0.095 0.000 1.181 303 A CA 1.855 53.973 52.037 0.134 0.000 0.627 303 A CB -0.514 18.616 19.000 0.216 0.000 0.818 303 A HN 0.511 nan 8.150 nan 0.000 0.445 304 D N -1.262 119.201 120.400 0.106 0.000 2.234 304 D HA -0.071 4.562 4.640 -0.011 0.000 0.205 304 D C 1.894 178.119 176.300 -0.125 0.000 0.962 304 D CA 1.260 55.315 54.000 0.092 0.000 0.855 304 D CB -0.012 40.952 40.800 0.273 0.000 0.951 304 D HN 0.556 nan 8.370 nan 0.000 0.500 305 E N 1.068 121.207 120.200 -0.101 0.000 2.106 305 E HA -0.090 4.253 4.350 -0.011 0.000 0.192 305 E C 2.124 178.679 176.600 -0.075 0.000 0.984 305 E CA 0.580 56.880 56.400 -0.167 0.000 0.806 305 E CB -0.214 29.300 29.700 -0.309 0.000 0.750 305 E HN 0.251 nan 8.360 nan 0.000 0.458 306 I N -0.438 120.092 120.570 -0.067 0.000 2.127 306 I HA -0.284 3.879 4.170 -0.011 0.000 0.241 306 I C 2.195 178.280 176.117 -0.053 0.000 1.075 306 I CA 0.978 62.260 61.300 -0.030 0.000 1.334 306 I CB -0.304 37.625 38.000 -0.119 0.000 1.040 306 I HN 0.041 nan 8.210 nan 0.000 0.405 307 V N 0.703 120.516 119.914 -0.169 0.000 2.295 307 V HA -0.304 3.809 4.120 -0.011 0.000 0.246 307 V C 2.615 178.449 176.094 -0.434 0.000 1.049 307 V CA 2.030 64.124 62.300 -0.345 0.000 1.024 307 V CB -0.845 30.654 31.823 -0.540 0.000 0.648 307 V HN 0.413 nan 8.190 nan 0.000 0.447 308 R N -1.040 119.117 120.500 -0.572 0.000 2.083 308 R HA -0.226 4.108 4.340 -0.011 0.000 0.237 308 R C 2.327 178.492 176.300 -0.225 0.000 1.137 308 R CA 2.194 57.985 56.100 -0.516 0.000 0.951 308 R CB -0.346 29.619 30.300 -0.558 0.000 0.851 308 R HN 0.706 nan 8.270 nan 0.000 0.434 309 W N 0.749 121.910 121.300 -0.232 0.000 2.388 309 W HA -0.103 4.550 4.660 -0.011 0.000 0.294 309 W C 1.724 178.233 176.519 -0.018 0.000 1.212 309 W CA 1.572 58.907 57.345 -0.016 0.000 1.271 309 W CB -0.136 29.329 29.460 0.009 0.000 1.126 309 W HN 0.252 nan 8.180 nan 0.000 0.535 310 A N 0.162 123.027 122.820 0.075 0.000 1.970 310 A HA -0.070 4.244 4.320 -0.011 0.000 0.216 310 A C 1.118 178.646 177.584 -0.093 0.000 1.170 310 A CA 1.678 53.701 52.037 -0.023 0.000 0.645 310 A CB -1.296 17.694 19.000 -0.017 0.000 0.816 310 A HN 0.165 nan 8.150 nan 0.000 0.447 311 T N 1.302 115.784 114.554 -0.120 0.000 3.078 311 T HA -0.116 4.227 4.350 -0.011 0.000 0.442 311 T C -1.488 173.134 174.700 -0.130 0.000 0.774 311 T CA 0.810 62.833 62.100 -0.130 0.000 2.261 311 T CB -1.055 67.784 68.868 -0.048 0.000 1.629 311 T HN 0.433 nan 8.240 nan 0.000 0.552 312 P HA -0.033 nan 4.420 nan 0.000 0.216 312 P C 0.635 177.825 177.300 -0.183 0.000 1.153 312 P CA 0.628 63.638 63.100 -0.150 0.000 0.858 312 P CB 0.167 31.794 31.700 -0.122 0.000 0.789 313 V N 0.635 120.441 119.914 -0.180 0.000 2.353 313 V HA 0.051 4.164 4.120 -0.011 0.000 0.264 313 V C 1.538 177.593 176.094 -0.065 0.000 1.049 313 V CA 0.499 62.684 62.300 -0.192 0.000 0.896 313 V CB 0.170 31.769 31.823 -0.372 0.000 1.025 313 V HN 0.084 nan 8.190 nan 0.000 0.475 314 T N 3.439 117.937 114.554 -0.095 0.000 2.777 314 T HA 0.088 4.432 4.350 -0.011 0.000 0.266 314 T C 0.699 175.396 174.700 -0.005 0.000 1.040 314 T CA 1.610 63.702 62.100 -0.014 0.000 1.141 314 T CB 0.129 68.951 68.868 -0.077 0.000 0.868 314 T HN 0.861 nan 8.240 nan 0.000 0.444 315 A N 0.101 122.829 122.820 -0.152 0.000 2.517 315 A HA 0.650 4.963 4.320 -0.011 0.000 0.297 315 A C -1.744 175.601 177.584 -0.398 0.000 1.050 315 A CA -0.729 51.029 52.037 -0.465 0.000 0.694 315 A CB 1.083 19.708 19.000 -0.624 0.000 1.277 315 A HN 0.113 nan 8.150 nan 0.000 0.400 316 F N 0.597 120.280 119.950 -0.445 0.000 2.579 316 F HA 0.670 5.191 4.527 -0.011 0.000 0.324 316 F C 0.525 176.043 175.800 -0.470 0.000 1.058 316 F CA -0.622 57.178 58.000 -0.334 0.000 0.944 316 F CB 2.348 41.290 39.000 -0.097 0.000 1.245 316 F HN 0.807 nan 8.300 nan 0.000 0.477 317 Q N 1.667 121.350 119.800 -0.195 0.000 2.418 317 Q HA 0.851 5.185 4.340 -0.011 0.000 0.276 317 Q C -1.168 174.703 176.000 -0.215 0.000 1.081 317 Q CA -1.112 54.514 55.803 -0.295 0.000 0.864 317 Q CB 2.770 31.262 28.738 -0.409 0.000 1.384 317 Q HN 0.474 nan 8.270 nan 0.000 0.467 318 R N -0.208 120.197 120.500 -0.158 0.000 2.764 318 R HA 0.571 4.904 4.340 -0.011 0.000 0.270 318 R C -1.278 175.042 176.300 0.033 0.000 1.014 318 R CA -0.778 55.294 56.100 -0.047 0.000 0.904 318 R CB 2.152 32.474 30.300 0.037 0.000 1.236 318 R HN 0.856 nan 8.270 nan 0.000 0.466 319 T N 0.604 115.211 114.554 0.088 0.000 2.812 319 T HA 0.502 4.846 4.350 -0.011 0.000 0.282 319 T C -0.257 174.523 174.700 0.133 0.000 0.990 319 T CA -0.641 61.529 62.100 0.116 0.000 0.960 319 T CB 1.791 70.695 68.868 0.060 0.000 0.948 319 T HN 0.631 nan 8.240 nan 0.000 0.438 320 A N 3.283 126.191 122.820 0.147 0.000 2.524 320 A HA 0.357 4.670 4.320 -0.011 0.000 0.250 320 A C 1.108 178.660 177.584 -0.052 0.000 1.078 320 A CA -0.175 51.827 52.037 -0.058 0.000 0.761 320 A CB -0.234 18.782 19.000 0.027 0.000 1.012 320 A HN 0.996 nan 8.150 nan 0.000 0.500 321 L N 1.684 122.831 121.223 -0.125 0.000 2.529 321 L HA 0.161 4.494 4.340 -0.011 0.000 0.223 321 L C 1.174 178.012 176.870 -0.054 0.000 1.113 321 L CA 0.495 55.300 54.840 -0.058 0.000 0.861 321 L CB -0.378 41.646 42.059 -0.058 0.000 1.012 321 L HN 0.951 nan 8.230 nan 0.000 0.461 322 R N -2.755 117.693 120.500 -0.087 0.000 2.752 322 R HA 0.366 4.700 4.340 -0.011 0.000 0.271 322 R C -1.421 174.862 176.300 -0.029 0.000 1.026 322 R CA -0.996 55.079 56.100 -0.042 0.000 0.901 322 R CB 0.525 30.804 30.300 -0.035 0.000 1.243 322 R HN -0.311 nan 8.270 nan 0.000 0.463 323 D N 0.618 121.019 120.400 0.002 0.000 2.488 323 D HA 0.076 4.710 4.640 -0.011 0.000 0.238 323 D C -1.203 175.127 176.300 0.049 0.000 1.138 323 D CA 1.017 55.030 54.000 0.021 0.000 0.873 323 D CB 0.319 41.120 40.800 0.002 0.000 1.183 323 D HN 0.430 nan 8.370 nan 0.000 0.458 324 Y N 0.443 120.690 120.300 -0.089 0.000 2.401 324 Y HA 0.145 4.689 4.550 -0.011 0.000 0.330 324 Y C -0.766 175.097 175.900 -0.062 0.000 1.071 324 Y CA -0.824 57.221 58.100 -0.091 0.000 1.049 324 Y CB 1.377 39.754 38.460 -0.138 0.000 1.239 324 Y HN 0.289 nan 8.280 nan 0.000 0.437 325 E N 5.989 125.949 120.200 -0.400 0.000 2.152 325 E HA 0.366 4.710 4.350 -0.011 0.000 0.285 325 E C -1.856 174.603 176.600 -0.236 0.000 1.043 325 E CA -0.574 55.665 56.400 -0.269 0.000 0.839 325 E CB 0.799 30.347 29.700 -0.254 0.000 1.069 325 E HN 0.594 nan 8.360 nan 0.000 0.399 326 L N 4.071 125.292 121.223 -0.004 0.000 2.342 326 L HA 0.254 4.588 4.340 -0.011 0.000 0.276 326 L C -0.484 176.382 176.870 -0.006 0.000 0.997 326 L CA -0.028 54.871 54.840 0.099 0.000 0.838 326 L CB 1.481 43.659 42.059 0.199 0.000 1.224 326 L HN 0.597 nan 8.230 nan 0.000 0.416 327 S N 4.119 119.818 115.700 -0.001 0.000 3.477 327 S HA -0.147 4.316 4.470 -0.011 0.000 0.371 327 S C 1.270 175.855 174.600 -0.024 0.000 0.965 327 S CA 1.299 59.495 58.200 -0.006 0.000 1.239 327 S CB -1.640 61.569 63.200 0.015 0.000 0.918 327 S HN 1.796 nan 8.310 nan 0.000 0.498 328 G N -1.878 106.894 108.800 -0.047 0.000 2.184 328 G HA2 -0.312 3.641 3.960 -0.011 0.000 0.264 328 G HA3 -0.312 3.641 3.960 -0.011 0.000 0.264 328 G C 0.171 175.026 174.900 -0.074 0.000 0.975 328 G CA 0.147 45.216 45.100 -0.051 0.000 0.642 328 G HN 1.143 nan 8.290 nan 0.000 0.536 329 V N 1.770 121.611 119.914 -0.121 0.000 2.439 329 V HA 0.426 4.540 4.120 -0.011 0.000 0.282 329 V C 0.269 176.211 176.094 -0.253 0.000 1.039 329 V CA -0.617 61.544 62.300 -0.232 0.000 0.913 329 V CB 1.800 33.380 31.823 -0.406 0.000 0.983 329 V HN 0.304 nan 8.190 nan 0.000 0.460 330 Q N 4.729 124.395 119.800 -0.223 0.000 2.441 330 Q HA 0.424 4.758 4.340 -0.011 0.000 0.234 330 Q C -0.366 175.530 176.000 -0.173 0.000 1.078 330 Q CA -0.021 55.695 55.803 -0.146 0.000 0.907 330 Q CB 1.047 29.746 28.738 -0.066 0.000 1.269 330 Q HN 0.612 nan 8.270 nan 0.000 0.502 331 I N 2.870 123.336 120.570 -0.174 0.000 2.496 331 I HA 0.073 4.236 4.170 -0.011 0.000 0.285 331 I C 0.580 176.756 176.117 0.097 0.000 1.080 331 I CA -0.077 61.184 61.300 -0.064 0.000 1.404 331 I CB 0.436 38.450 38.000 0.022 0.000 1.403 331 I HN 0.007 nan 8.210 nan 0.000 0.539 332 K N 5.956 126.471 120.400 0.192 0.000 2.138 332 K HA 0.268 4.581 4.320 -0.011 0.000 0.263 332 K C -0.335 176.342 176.600 0.127 0.000 0.965 332 K CA -1.074 55.291 56.287 0.130 0.000 0.868 332 K CB 1.304 33.870 32.500 0.111 0.000 1.083 332 K HN 0.428 nan 8.250 nan 0.000 0.443 333 K N 0.530 120.972 120.400 0.069 0.000 2.472 333 K HA -0.205 4.108 4.320 -0.011 0.000 0.269 333 K C 0.794 177.442 176.600 0.080 0.000 1.056 333 K CA 1.727 58.045 56.287 0.052 0.000 1.158 333 K CB -0.354 32.165 32.500 0.032 0.000 0.821 333 K HN 0.839 nan 8.250 nan 0.000 0.486 334 G N 2.621 111.473 108.800 0.086 0.000 2.241 334 G HA2 -0.305 3.648 3.960 -0.011 0.000 0.244 334 G HA3 -0.305 3.648 3.960 -0.011 0.000 0.244 334 G C -0.177 174.813 174.900 0.150 0.000 0.998 334 G CA 0.318 45.480 45.100 0.103 0.000 0.621 334 G HN 0.661 nan 8.290 nan 0.000 0.519 335 Q N 0.700 120.625 119.800 0.209 0.000 2.327 335 Q HA 0.536 4.869 4.340 -0.011 0.000 0.254 335 Q C 0.603 176.789 176.000 0.311 0.000 0.952 335 Q CA -0.227 55.761 55.803 0.310 0.000 0.884 335 Q CB 0.788 29.807 28.738 0.469 0.000 1.224 335 Q HN 0.449 nan 8.270 nan 0.000 0.422 336 R N 0.655 121.317 120.500 0.271 0.000 2.490 336 R HA 0.361 4.695 4.340 -0.011 0.000 0.278 336 R C -0.413 176.066 176.300 0.299 0.000 1.069 336 R CA -0.452 55.749 56.100 0.168 0.000 1.080 336 R CB 0.753 31.034 30.300 -0.033 0.000 1.030 336 R HN 0.466 nan 8.270 nan 0.000 0.491 337 V N -0.671 119.355 119.914 0.186 0.000 2.656 337 V HA 0.593 4.706 4.120 -0.011 0.000 0.307 337 V C -0.482 175.558 176.094 -0.089 0.000 1.051 337 V CA -0.863 61.548 62.300 0.186 0.000 0.893 337 V CB 2.060 33.958 31.823 0.125 0.000 0.999 337 V HN 0.389 nan 8.190 nan 0.000 0.426 338 V N 6.064 125.893 119.914 -0.142 0.000 2.378 338 V HA 0.464 4.577 4.120 -0.011 0.000 0.288 338 V C 0.155 175.908 176.094 -0.568 0.000 1.016 338 V CA -0.408 61.553 62.300 -0.564 0.000 0.840 338 V CB 1.616 32.783 31.823 -1.094 0.000 0.994 338 V HN 0.958 nan 8.190 nan 0.000 0.431 339 M N 5.726 124.947 119.600 -0.631 0.000 2.151 339 M HA 0.436 4.910 4.480 -0.011 0.000 0.349 339 M C -1.029 174.760 176.300 -0.851 0.000 1.284 339 M CA -0.003 54.945 55.300 -0.586 0.000 1.173 339 M CB 0.287 32.535 32.600 -0.586 0.000 1.469 339 M HN 0.456 nan 8.290 nan 0.000 0.439 340 F N 2.936 122.655 119.950 -0.385 0.000 2.406 340 F HA 0.204 4.726 4.527 -0.010 0.000 0.358 340 F C 0.517 176.096 175.800 -0.369 0.000 1.161 340 F CA -0.356 57.412 58.000 -0.386 0.000 1.185 340 F CB -0.224 38.574 39.000 -0.335 0.000 1.421 340 F HN 0.486 nan 8.300 nan 0.000 0.576 341 Y N 0.240 120.494 120.300 -0.078 0.000 2.193 341 Y HA -0.267 4.277 4.550 -0.011 0.000 0.285 341 Y C 2.495 178.339 175.900 -0.093 0.000 1.166 341 Y CA 1.092 59.148 58.100 -0.074 0.000 1.181 341 Y CB -0.587 37.816 38.460 -0.095 0.000 0.976 341 Y HN 0.348 nan 8.280 nan 0.000 0.520 342 R N 0.331 120.826 120.500 -0.008 0.000 2.127 342 R HA -0.138 4.196 4.340 -0.011 0.000 0.238 342 R C 2.405 178.540 176.300 -0.275 0.000 1.134 342 R CA 1.641 57.666 56.100 -0.125 0.000 0.975 342 R CB -0.815 29.403 30.300 -0.136 0.000 0.865 342 R HN 0.246 nan 8.270 nan 0.000 0.447 343 S N -0.858 114.512 115.700 -0.549 0.000 2.348 343 S HA 0.078 4.542 4.470 -0.011 0.000 0.219 343 S C 1.916 176.504 174.600 -0.020 0.000 1.033 343 S CA 0.850 58.828 58.200 -0.369 0.000 0.974 343 S CB -0.432 62.495 63.200 -0.455 0.000 0.868 343 S HN 0.491 nan 8.310 nan 0.000 0.459 344 A N 2.016 124.845 122.820 0.015 0.000 1.972 344 A HA -0.089 4.224 4.320 -0.011 0.000 0.219 344 A C 1.822 179.507 177.584 0.169 0.000 1.169 344 A CA 1.745 53.852 52.037 0.116 0.000 0.635 344 A CB -0.856 18.227 19.000 0.138 0.000 0.810 344 A HN 0.599 nan 8.150 nan 0.000 0.446 345 N N -1.199 117.539 118.700 0.064 0.000 2.520 345 N HA -0.022 4.712 4.740 -0.011 0.000 0.185 345 N C -0.002 174.957 175.510 -0.918 0.000 1.068 345 N CA 0.836 53.707 53.050 -0.299 0.000 0.911 345 N CB -0.304 38.023 38.487 -0.266 0.000 0.961 345 N HN 0.551 nan 8.380 nan 0.000 0.446 346 F N -0.299 119.451 119.950 -0.333 0.000 2.805 346 F HA 0.183 4.705 4.527 -0.009 0.000 0.317 346 F C 0.458 176.184 175.800 -0.124 0.000 1.146 346 F CA -0.986 56.751 58.000 -0.438 0.000 1.265 346 F CB 0.414 39.007 39.000 -0.678 0.000 0.992 346 F HN -0.243 nan 8.300 nan 0.000 0.511 347 D N 1.507 122.032 120.400 0.208 0.000 2.346 347 D HA 0.002 4.636 4.640 -0.011 0.000 0.260 347 D C 1.015 177.447 176.300 0.219 0.000 1.252 347 D CA 0.406 54.538 54.000 0.219 0.000 0.895 347 D CB 0.958 41.886 40.800 0.213 0.000 1.097 347 D HN 0.306 nan 8.370 nan 0.000 0.489 348 E N 2.401 122.705 120.200 0.174 0.000 2.265 348 E HA -0.146 4.197 4.350 -0.011 0.000 0.196 348 E C 1.234 177.896 176.600 0.103 0.000 0.996 348 E CA 0.881 57.375 56.400 0.157 0.000 0.832 348 E CB 0.131 29.932 29.700 0.169 0.000 0.756 348 E HN 0.628 nan 8.360 nan 0.000 0.491 349 E N -0.273 119.972 120.200 0.074 0.000 2.435 349 E HA -0.035 4.309 4.350 -0.011 0.000 0.195 349 E C 1.250 177.834 176.600 -0.027 0.000 1.029 349 E CA 0.464 56.881 56.400 0.028 0.000 0.865 349 E CB 0.467 30.181 29.700 0.024 0.000 0.833 349 E HN 0.135 nan 8.360 nan 0.000 0.510 350 V N -0.244 119.629 119.914 -0.068 0.000 3.013 350 V HA 0.081 4.194 4.120 -0.011 0.000 0.238 350 V C 0.215 176.073 176.094 -0.393 0.000 1.161 350 V CA 0.428 62.558 62.300 -0.283 0.000 1.170 350 V CB 0.253 31.792 31.823 -0.473 0.000 0.917 350 V HN 0.020 nan 8.190 nan 0.000 0.478 351 F N 1.049 120.975 119.950 -0.040 0.000 2.415 351 F HA 0.527 5.048 4.527 -0.011 0.000 0.348 351 F C 0.408 176.191 175.800 -0.029 0.000 1.119 351 F CA -0.621 57.343 58.000 -0.060 0.000 1.069 351 F CB 1.082 40.001 39.000 -0.136 0.000 1.124 351 F HN -0.028 nan 8.300 nan 0.000 0.472 352 Q N 3.347 123.225 119.800 0.129 0.000 2.289 352 Q HA 0.058 4.391 4.340 -0.011 0.000 0.273 352 Q C -0.506 175.567 176.000 0.121 0.000 1.029 352 Q CA -0.021 55.843 55.803 0.100 0.000 0.896 352 Q CB 0.329 29.106 28.738 0.064 0.000 1.182 352 Q HN 0.608 nan 8.270 nan 0.000 0.385 353 D N 4.552 125.030 120.400 0.130 0.000 2.803 353 D HA -0.165 4.469 4.640 -0.011 0.000 0.233 353 D C -1.907 174.485 176.300 0.154 0.000 1.182 353 D CA 0.589 54.685 54.000 0.159 0.000 0.726 353 D CB -0.496 40.385 40.800 0.135 0.000 0.987 353 D HN 0.584 nan 8.370 nan 0.000 0.412 354 P HA -0.166 nan 4.420 nan 0.000 0.220 354 P C 1.378 178.623 177.300 -0.091 0.000 1.148 354 P CA 0.865 63.882 63.100 -0.139 0.000 0.803 354 P CB -0.044 31.511 31.700 -0.242 0.000 0.782 355 F N -0.144 120.009 119.950 0.338 0.000 2.773 355 F HA 0.124 4.645 4.527 -0.010 0.000 0.304 355 F C 1.014 177.141 175.800 0.544 0.000 1.129 355 F CA 0.394 58.669 58.000 0.458 0.000 1.378 355 F CB -0.766 38.409 39.000 0.291 0.000 1.095 355 F HN -0.248 nan 8.300 nan 0.000 0.565 356 T N 1.422 116.266 114.554 0.483 0.000 2.743 356 T HA 0.122 4.465 4.350 -0.011 0.000 0.293 356 T C -0.561 174.205 174.700 0.109 0.000 0.945 356 T CA -0.335 61.937 62.100 0.285 0.000 1.030 356 T CB 0.295 69.255 68.868 0.154 0.000 0.912 356 T HN -0.048 nan 8.240 nan 0.000 0.483 357 F N 4.930 124.497 119.950 -0.639 0.000 2.494 357 F HA 0.342 4.863 4.527 -0.010 0.000 0.369 357 F C 0.388 175.839 175.800 -0.580 0.000 1.098 357 F CA -0.903 56.445 58.000 -1.088 0.000 1.154 357 F CB 0.092 37.779 39.000 -2.189 0.000 1.103 357 F HN 0.409 nan 8.300 nan 0.000 0.549 358 N N 7.056 125.296 118.700 -0.765 0.000 2.617 358 N HA 0.137 4.871 4.740 -0.011 0.000 0.263 358 N C 0.609 175.781 175.510 -0.563 0.000 1.074 358 N CA -0.572 52.174 53.050 -0.508 0.000 0.841 358 N CB 0.403 38.754 38.487 -0.226 0.000 1.221 358 N HN 0.684 nan 8.380 nan 0.000 0.529 359 I N 0.187 120.394 120.570 -0.605 0.000 3.083 359 I HA 0.033 4.196 4.170 -0.011 0.000 0.273 359 I C 0.058 176.084 176.117 -0.151 0.000 1.297 359 I CA 1.014 62.080 61.300 -0.391 0.000 1.452 359 I CB 0.019 37.918 38.000 -0.168 0.000 1.078 359 I HN 0.331 nan 8.210 nan 0.000 0.484 360 L N 1.165 122.310 121.223 -0.130 0.000 2.818 360 L HA 0.335 4.669 4.340 -0.011 0.000 0.243 360 L C 0.919 177.758 176.870 -0.052 0.000 1.185 360 L CA -0.385 54.419 54.840 -0.059 0.000 0.988 360 L CB -0.342 41.694 42.059 -0.039 0.000 1.292 360 L HN 0.180 nan 8.230 nan 0.000 0.519 361 R N 2.123 122.573 120.500 -0.083 0.000 2.502 361 R HA 0.013 4.347 4.340 -0.011 0.000 0.292 361 R C -0.438 175.869 176.300 0.010 0.000 0.998 361 R CA 0.509 56.584 56.100 -0.041 0.000 1.056 361 R CB 0.193 30.462 30.300 -0.052 0.000 0.939 361 R HN 0.174 nan 8.270 nan 0.000 0.411 362 N N 4.172 122.885 118.700 0.022 0.000 2.452 362 N HA 0.322 5.055 4.740 -0.011 0.000 0.277 362 N C -2.667 172.856 175.510 0.021 0.000 1.078 362 N CA -1.200 51.867 53.050 0.028 0.000 0.947 362 N CB 1.363 39.860 38.487 0.017 0.000 1.655 362 N HN 0.396 nan 8.380 nan 0.000 0.490 363 P HA 0.321 nan 4.420 nan 0.000 0.274 363 P C -1.072 176.269 177.300 0.069 0.000 1.256 363 P CA -0.259 62.854 63.100 0.022 0.000 0.795 363 P CB 0.614 32.305 31.700 -0.015 0.000 1.038 364 N N 1.009 119.774 118.700 0.108 0.000 2.752 364 N HA 0.181 4.915 4.740 -0.011 0.000 0.260 364 N C -2.365 173.299 175.510 0.255 0.000 1.562 364 N CA -1.550 51.648 53.050 0.247 0.000 0.788 364 N CB 0.486 39.119 38.487 0.243 0.000 1.192 364 N HN 0.187 nan 8.380 nan 0.000 0.503 365 P HA 0.113 nan 4.420 nan 0.000 0.226 365 P C -0.394 176.995 177.300 0.148 0.000 1.758 365 P CA -0.155 62.963 63.100 0.031 0.000 0.896 365 P CB -0.905 30.718 31.700 -0.128 0.000 1.784 366 H N -1.247 117.994 119.070 0.285 0.000 2.546 366 H HA 0.334 4.883 4.556 -0.011 0.000 0.365 366 H C 0.615 176.040 175.328 0.162 0.000 1.220 366 H CA -0.944 55.265 56.048 0.270 0.000 1.386 366 H CB 0.759 30.556 29.762 0.060 0.000 1.510 366 H HN -0.120 nan 8.280 nan 0.000 0.591 367 V N -0.140 119.895 119.914 0.202 0.000 2.940 367 V HA 0.410 4.524 4.120 -0.011 0.000 0.366 367 V C 1.545 177.589 176.094 -0.084 0.000 1.353 367 V CA 0.140 62.498 62.300 0.097 0.000 1.232 367 V CB 0.015 31.961 31.823 0.205 0.000 1.278 367 V HN 0.996 nan 8.190 nan 0.000 0.546 368 G N 0.742 109.626 108.800 0.141 0.000 2.432 368 G HA2 -0.148 3.805 3.960 -0.011 0.000 0.219 368 G HA3 -0.148 3.805 3.960 -0.011 0.000 0.219 368 G C 0.801 175.420 174.900 -0.468 0.000 1.135 368 G CA 0.955 45.914 45.100 -0.233 0.000 0.767 368 G HN 0.587 nan 8.290 nan 0.000 0.550 369 F N 1.287 121.171 119.950 -0.110 0.000 2.645 369 F HA 0.471 4.992 4.527 -0.010 0.000 0.300 369 F C 1.385 176.930 175.800 -0.425 0.000 1.115 369 F CA -0.097 57.717 58.000 -0.311 0.000 1.355 369 F CB 0.156 38.916 39.000 -0.401 0.000 1.026 369 F HN 0.351 nan 8.300 nan 0.000 0.536 370 G N -0.195 108.448 108.800 -0.262 0.000 2.663 370 G HA2 0.151 4.105 3.960 -0.011 0.000 0.686 370 G HA3 0.151 4.105 3.960 -0.011 0.000 0.686 370 G C 0.086 175.095 174.900 0.182 0.000 1.288 370 G CA -0.902 44.138 45.100 -0.100 0.000 0.836 370 G HN 0.542 nan 8.290 nan 0.000 0.584 371 G N -0.189 108.772 108.800 0.269 0.000 2.491 371 G HA2 0.642 4.595 3.960 -0.011 0.000 0.242 371 G HA3 0.642 4.595 3.960 -0.011 0.000 0.242 371 G C 0.939 176.014 174.900 0.292 0.000 1.266 371 G CA 1.039 46.283 45.100 0.241 0.000 0.844 371 G HN 2.007 nan 8.290 nan 0.000 0.571 372 T N -0.939 113.704 114.554 0.149 0.000 2.940 372 T HA 0.544 4.887 4.350 -0.011 0.000 0.309 372 T C 0.743 175.481 174.700 0.063 0.000 1.056 372 T CA 0.331 62.435 62.100 0.006 0.000 1.137 372 T CB 1.225 69.994 68.868 -0.165 0.000 0.976 372 T HN 1.912 nan 8.240 nan 0.000 0.547 373 G N 0.480 109.322 108.800 0.070 0.000 2.343 373 G HA2 0.524 4.478 3.960 -0.011 0.000 0.289 373 G HA3 0.524 4.478 3.960 -0.011 0.000 0.289 373 G C 0.592 175.531 174.900 0.065 0.000 1.295 373 G CA -0.277 44.855 45.100 0.054 0.000 0.869 373 G HN 1.026 nan 8.290 nan 0.000 0.522 374 A N -0.960 121.859 122.820 -0.002 0.000 1.958 374 A HA -0.110 4.203 4.320 -0.011 0.000 0.221 374 A C 1.569 179.075 177.584 -0.130 0.000 1.178 374 A CA 2.473 54.450 52.037 -0.101 0.000 0.642 374 A CB -0.656 18.163 19.000 -0.302 0.000 0.816 374 A HN 0.709 nan 8.150 nan 0.000 0.453 375 H N -3.711 115.382 119.070 0.039 0.000 2.594 375 H HA 0.115 4.665 4.556 -0.011 0.000 0.279 375 H C -0.338 175.053 175.328 0.105 0.000 1.042 375 H CA -0.494 55.581 56.048 0.045 0.000 1.177 375 H CB -0.209 29.516 29.762 -0.063 0.000 1.524 375 H HN 0.595 nan 8.280 nan 0.000 0.537 376 Y N 1.988 122.357 120.300 0.114 0.000 2.895 376 Y HA -0.132 4.412 4.550 -0.011 0.000 0.334 376 Y C 0.696 176.629 175.900 0.055 0.000 1.261 376 Y CA -0.425 57.725 58.100 0.083 0.000 1.560 376 Y CB 0.256 38.740 38.460 0.040 0.000 1.253 376 Y HN 0.228 nan 8.280 nan 0.000 0.582 377 C N 9.276 128.212 119.300 -0.606 0.000 2.255 377 C HA -0.108 4.345 4.460 -0.011 0.000 0.401 377 C C 2.069 176.859 174.990 -0.333 0.000 1.529 377 C CA 0.126 58.913 59.018 -0.385 0.000 1.418 377 C CB -2.276 25.252 27.740 -0.352 0.000 2.522 377 C HN 1.075 nan 8.230 nan 0.000 0.616 378 I N 4.561 124.988 120.570 -0.238 0.000 2.567 378 I HA -0.040 4.123 4.170 -0.011 0.000 0.257 378 I C 2.069 177.935 176.117 -0.418 0.000 1.184 378 I CA 1.858 62.954 61.300 -0.341 0.000 1.451 378 I CB -0.016 37.662 38.000 -0.537 0.000 1.089 378 I HN 0.923 nan 8.210 nan 0.000 0.441 379 G N -0.753 107.853 108.800 -0.324 0.000 3.189 379 G HA2 0.164 4.118 3.960 -0.011 0.000 0.225 379 G HA3 0.164 4.118 3.960 -0.011 0.000 0.225 379 G C 1.552 176.385 174.900 -0.111 0.000 1.159 379 G CA 0.459 45.524 45.100 -0.059 0.000 0.763 379 G HN 0.449 nan 8.290 nan 0.000 0.549 380 A N 1.791 124.370 122.820 -0.401 0.000 1.903 380 A HA -0.207 4.107 4.320 -0.011 0.000 0.219 380 A C 2.277 179.611 177.584 -0.417 0.000 1.191 380 A CA 1.918 53.390 52.037 -0.943 0.000 0.638 380 A CB -0.345 18.021 19.000 -1.057 0.000 0.823 380 A HN 0.352 nan 8.150 nan 0.000 0.451 381 N N -0.690 117.933 118.700 -0.128 0.000 2.300 381 N HA -0.067 4.666 4.740 -0.011 0.000 0.179 381 N C 1.570 177.133 175.510 0.088 0.000 1.016 381 N CA 1.182 54.243 53.050 0.017 0.000 0.876 381 N CB -0.440 38.084 38.487 0.063 0.000 0.979 381 N HN 0.408 nan 8.380 nan 0.000 0.432 382 L N 1.372 122.668 121.223 0.122 0.000 2.046 382 L HA -0.045 4.289 4.340 -0.011 0.000 0.208 382 L C 2.059 179.020 176.870 0.151 0.000 1.077 382 L CA 1.550 56.484 54.840 0.156 0.000 0.747 382 L CB -1.044 41.151 42.059 0.226 0.000 0.896 382 L HN 0.099 nan 8.230 nan 0.000 0.432 383 A N -0.282 122.627 122.820 0.149 0.000 1.858 383 A HA -0.229 4.084 4.320 -0.011 0.000 0.216 383 A C 2.393 180.128 177.584 0.252 0.000 1.190 383 A CA 1.842 54.012 52.037 0.222 0.000 0.617 383 A CB -0.605 18.609 19.000 0.357 0.000 0.827 383 A HN 0.501 nan 8.150 nan 0.000 0.443 384 R N -1.301 119.348 120.500 0.249 0.000 2.119 384 R HA -0.219 4.115 4.340 -0.011 0.000 0.246 384 R C 2.355 178.791 176.300 0.226 0.000 1.146 384 R CA 1.945 58.198 56.100 0.256 0.000 0.962 384 R CB -0.506 29.926 30.300 0.219 0.000 0.863 384 R HN 0.726 nan 8.270 nan 0.000 0.442 385 M N 0.392 120.107 119.600 0.191 0.000 2.086 385 M HA -0.163 4.310 4.480 -0.011 0.000 0.261 385 M C 1.754 178.159 176.300 0.175 0.000 1.067 385 M CA 1.976 57.388 55.300 0.187 0.000 1.116 385 M CB -0.125 32.577 32.600 0.170 0.000 1.348 385 M HN 0.051 nan 8.290 nan 0.000 0.407 386 T N 1.411 116.061 114.554 0.159 0.000 2.699 386 T HA -0.192 4.152 4.350 -0.011 0.000 0.268 386 T C 1.710 176.515 174.700 0.176 0.000 1.036 386 T CA 2.039 64.220 62.100 0.135 0.000 1.147 386 T CB -0.616 68.323 68.868 0.119 0.000 0.862 386 T HN 0.439 nan 8.240 nan 0.000 0.446 387 I N 1.368 122.088 120.570 0.249 0.000 2.142 387 I HA -0.192 3.972 4.170 -0.011 0.000 0.240 387 I C 2.530 178.929 176.117 0.469 0.000 1.078 387 I CA 1.068 62.594 61.300 0.376 0.000 1.343 387 I CB -0.389 37.828 38.000 0.363 0.000 1.046 387 I HN 0.184 nan 8.210 nan 0.000 0.405 388 N N 0.889 119.809 118.700 0.367 0.000 2.120 388 N HA -0.124 4.610 4.740 -0.011 0.000 0.188 388 N C 1.975 177.691 175.510 0.344 0.000 1.024 388 N CA 1.309 54.590 53.050 0.385 0.000 0.852 388 N CB -0.413 38.254 38.487 0.300 0.000 1.003 388 N HN 0.310 nan 8.380 nan 0.000 0.424 389 L N 0.140 121.504 121.223 0.234 0.000 2.017 389 L HA -0.117 4.216 4.340 -0.011 0.000 0.208 389 L C 2.240 179.195 176.870 0.141 0.000 1.073 389 L CA 0.663 55.594 54.840 0.151 0.000 0.745 389 L CB -0.327 41.762 42.059 0.051 0.000 0.894 389 L HN 0.068 nan 8.230 nan 0.000 0.432 390 I N -0.790 119.844 120.570 0.108 0.000 2.315 390 I HA -0.259 3.905 4.170 -0.011 0.000 0.248 390 I C 2.086 178.203 176.117 0.001 0.000 1.117 390 I CA 1.589 62.880 61.300 -0.015 0.000 1.404 390 I CB -0.162 37.751 38.000 -0.146 0.000 1.071 390 I HN 0.003 nan 8.210 nan 0.000 0.419 391 F N 0.263 120.364 119.950 0.251 0.000 2.293 391 F HA -0.111 4.409 4.527 -0.011 0.000 0.297 391 F C 2.393 178.467 175.800 0.457 0.000 1.089 391 F CA 0.922 59.113 58.000 0.318 0.000 1.377 391 F CB -0.596 38.526 39.000 0.204 0.000 1.051 391 F HN 0.097 nan 8.300 nan 0.000 0.511 392 N N 0.580 119.620 118.700 0.565 0.000 2.061 392 N HA -0.208 4.526 4.740 -0.011 0.000 0.193 392 N C 2.035 177.720 175.510 0.291 0.000 1.030 392 N CA 1.575 54.858 53.050 0.389 0.000 0.856 392 N CB -0.524 38.121 38.487 0.262 0.000 1.023 392 N HN 0.284 nan 8.380 nan 0.000 0.424 393 A N 0.727 123.695 122.820 0.247 0.000 1.930 393 A HA -0.049 4.264 4.320 -0.011 0.000 0.217 393 A C 2.560 180.320 177.584 0.293 0.000 1.175 393 A CA 1.073 53.260 52.037 0.251 0.000 0.627 393 A CB -0.587 18.495 19.000 0.137 0.000 0.815 393 A HN 0.120 nan 8.150 nan 0.000 0.443 394 V N -0.216 119.857 119.914 0.264 0.000 2.358 394 V HA -0.211 3.903 4.120 -0.011 0.000 0.246 394 V C 3.051 179.417 176.094 0.452 0.000 1.047 394 V CA 1.816 64.308 62.300 0.320 0.000 1.035 394 V CB -1.168 30.830 31.823 0.291 0.000 0.658 394 V HN 0.599 nan 8.190 nan 0.000 0.452 395 A N -0.148 122.976 122.820 0.507 0.000 1.933 395 A HA -0.257 4.057 4.320 -0.011 0.000 0.218 395 A C 1.993 179.651 177.584 0.124 0.000 1.175 395 A CA 2.091 54.300 52.037 0.287 0.000 0.628 395 A CB -0.589 18.515 19.000 0.174 0.000 0.814 395 A HN 0.539 nan 8.150 nan 0.000 0.444 396 D N -1.112 119.352 120.400 0.107 0.000 2.097 396 D HA -0.097 4.537 4.640 -0.011 0.000 0.197 396 D C 1.625 177.821 176.300 -0.174 0.000 0.984 396 D CA 1.319 55.276 54.000 -0.072 0.000 0.826 396 D CB -0.331 40.392 40.800 -0.128 0.000 0.973 396 D HN 0.642 nan 8.370 nan 0.000 0.460 397 H N -1.420 117.699 119.070 0.081 0.000 2.654 397 H HA 0.290 4.839 4.556 -0.011 0.000 0.264 397 H C 0.478 175.856 175.328 0.083 0.000 0.954 397 H CA 0.368 56.449 56.048 0.056 0.000 1.199 397 H CB 0.969 30.740 29.762 0.014 0.000 1.446 397 H HN 0.133 nan 8.280 nan 0.000 0.516 398 M N 1.163 120.911 119.600 0.247 0.000 3.951 398 M HA 0.190 4.664 4.480 -0.011 0.000 0.444 398 M C -2.299 174.209 176.300 0.346 0.000 1.957 398 M CA -1.207 54.251 55.300 0.263 0.000 0.521 398 M CB 2.052 34.816 32.600 0.274 0.000 1.436 398 M HN -0.163 nan 8.290 nan 0.000 0.525 399 P HA -0.063 nan 4.420 nan 0.000 0.223 399 P C -0.148 177.396 177.300 0.406 0.000 1.151 399 P CA 1.263 64.547 63.100 0.307 0.000 0.787 399 P CB 0.215 31.965 31.700 0.083 0.000 0.788 400 D N 0.152 120.724 120.400 0.287 0.000 2.559 400 D HA 0.119 4.752 4.640 -0.011 0.000 0.234 400 D C 0.619 177.031 176.300 0.187 0.000 1.226 400 D CA -0.422 53.720 54.000 0.237 0.000 0.830 400 D CB -0.094 40.791 40.800 0.141 0.000 1.028 400 D HN 0.147 nan 8.370 nan 0.000 0.492 401 L N -0.362 120.985 121.223 0.206 0.000 2.453 401 L HA 0.322 4.655 4.340 -0.011 0.000 0.272 401 L C -0.273 176.576 176.870 -0.036 0.000 1.182 401 L CA 0.091 54.980 54.840 0.081 0.000 0.858 401 L CB 0.293 42.427 42.059 0.124 0.000 1.120 401 L HN -0.206 nan 8.230 nan 0.000 0.474 402 K N 4.867 125.199 120.400 -0.113 0.000 2.468 402 K HA 0.559 4.872 4.320 -0.011 0.000 0.252 402 K C -2.641 173.798 176.600 -0.269 0.000 0.932 402 K CA -1.763 54.442 56.287 -0.136 0.000 0.794 402 K CB 2.221 34.681 32.500 -0.066 0.000 1.241 402 K HN 0.523 nan 8.250 nan 0.000 0.428 403 P HA 0.114 nan 4.420 nan 0.000 0.271 403 P C -0.016 177.149 177.300 -0.226 0.000 1.218 403 P CA -0.006 62.855 63.100 -0.398 0.000 0.780 403 P CB 0.876 32.533 31.700 -0.071 0.000 0.901 404 I N 0.268 120.686 120.570 -0.253 0.000 2.927 404 I HA -0.025 4.138 4.170 -0.011 0.000 0.268 404 I C 1.211 177.291 176.117 -0.060 0.000 1.153 404 I CA 0.981 62.196 61.300 -0.141 0.000 1.459 404 I CB 0.131 38.036 38.000 -0.158 0.000 1.149 404 I HN 0.463 nan 8.210 nan 0.000 0.443 405 S N -0.173 115.512 115.700 -0.025 0.000 2.671 405 S HA 0.756 5.220 4.470 -0.011 0.000 0.277 405 S C -0.495 174.224 174.600 0.199 0.000 1.165 405 S CA -0.876 57.361 58.200 0.062 0.000 0.822 405 S CB 1.398 64.620 63.200 0.037 0.000 1.150 405 S HN 0.092 nan 8.310 nan 0.000 0.479 406 A N 1.385 124.301 122.820 0.160 0.000 2.483 406 A HA 0.610 4.924 4.320 -0.011 0.000 0.238 406 A C -2.523 175.180 177.584 0.199 0.000 1.070 406 A CA -0.974 51.157 52.037 0.158 0.000 0.770 406 A CB -1.183 17.851 19.000 0.058 0.000 1.008 406 A HN 0.633 nan 8.150 nan 0.000 0.497 407 P HA 0.180 nan 4.420 nan 0.000 0.268 407 P C -0.694 176.615 177.300 0.015 0.000 1.205 407 P CA 0.158 63.230 63.100 -0.046 0.000 0.771 407 P CB 0.419 31.899 31.700 -0.368 0.000 0.858 408 E N 2.791 123.036 120.200 0.074 0.000 2.115 408 E HA 0.242 4.585 4.350 -0.011 0.000 0.282 408 E C -0.032 176.578 176.600 0.016 0.000 0.987 408 E CA -0.563 55.875 56.400 0.063 0.000 0.797 408 E CB 0.966 30.752 29.700 0.142 0.000 1.086 408 E HN 0.275 nan 8.360 nan 0.000 0.397 409 R N 1.800 122.296 120.500 -0.006 0.000 2.531 409 R HA 0.271 4.604 4.340 -0.011 0.000 0.273 409 R C -0.202 176.095 176.300 -0.006 0.000 1.070 409 R CA -0.853 55.236 56.100 -0.020 0.000 1.112 409 R CB 0.671 30.959 30.300 -0.020 0.000 1.049 409 R HN 0.340 nan 8.270 nan 0.000 0.508 410 L N 2.052 123.265 121.223 -0.017 0.000 2.349 410 L HA 0.189 4.523 4.340 -0.011 0.000 0.275 410 L C 0.268 177.137 176.870 -0.003 0.000 1.115 410 L CA 0.111 54.950 54.840 -0.002 0.000 0.820 410 L CB 0.776 42.812 42.059 -0.038 0.000 1.135 410 L HN 0.434 nan 8.230 nan 0.000 0.445 411 R N 3.694 124.206 120.500 0.019 0.000 2.441 411 R HA 0.280 4.613 4.340 -0.011 0.000 0.300 411 R C -0.912 175.386 176.300 -0.003 0.000 1.284 411 R CA 0.171 56.286 56.100 0.024 0.000 1.069 411 R CB -0.151 30.167 30.300 0.031 0.000 1.087 411 R HN 0.752 nan 8.270 nan 0.000 0.519 412 S N 1.397 117.063 115.700 -0.057 0.000 2.536 412 S HA 0.433 4.897 4.470 -0.011 0.000 0.271 412 S C 0.335 174.818 174.600 -0.195 0.000 1.134 412 S CA -0.511 57.588 58.200 -0.169 0.000 0.897 412 S CB 1.775 64.736 63.200 -0.399 0.000 1.094 412 S HN 0.602 nan 8.310 nan 0.000 0.473 413 G N 2.444 111.178 108.800 -0.110 0.000 3.189 413 G HA2 0.218 4.172 3.960 -0.011 0.000 0.225 413 G HA3 0.218 4.172 3.960 -0.011 0.000 0.225 413 G C 0.712 175.524 174.900 -0.147 0.000 1.159 413 G CA 0.161 45.212 45.100 -0.081 0.000 0.763 413 G HN 0.822 nan 8.290 nan 0.000 0.549 414 W N -1.324 119.775 121.300 -0.335 0.000 2.576 414 W HA 0.440 5.093 4.660 -0.011 0.000 0.236 414 W C -0.960 175.365 176.519 -0.324 0.000 0.989 414 W CA -0.423 56.723 57.345 -0.332 0.000 1.254 414 W CB 0.037 29.341 29.460 -0.259 0.000 0.857 414 W HN -0.040 nan 8.180 nan 0.000 0.662 415 L N 4.156 124.628 121.223 -1.252 0.000 2.275 415 L HA 0.410 4.744 4.340 -0.011 0.000 0.288 415 L C -0.302 176.214 176.870 -0.590 0.000 1.046 415 L CA -0.459 53.748 54.840 -1.054 0.000 0.805 415 L CB 1.162 42.386 42.059 -1.392 0.000 1.193 415 L HN -0.046 nan 8.230 nan 0.000 0.426 416 N N 3.574 122.041 118.700 -0.387 0.000 2.602 416 N HA 0.472 5.205 4.740 -0.011 0.000 0.238 416 N C -0.482 174.911 175.510 -0.194 0.000 1.084 416 N CA 0.000 52.911 53.050 -0.232 0.000 0.952 416 N CB 0.578 38.974 38.487 -0.151 0.000 1.244 416 N HN 0.756 nan 8.380 nan 0.000 0.512 417 G N 2.162 110.854 108.800 -0.179 0.000 2.482 417 G HA2 0.620 4.574 3.960 -0.011 0.000 0.317 417 G HA3 0.620 4.574 3.960 -0.011 0.000 0.317 417 G C -0.981 173.860 174.900 -0.098 0.000 1.241 417 G CA -0.505 44.506 45.100 -0.148 0.000 0.967 417 G HN 0.424 nan 8.290 nan 0.000 0.482 418 I N 1.713 122.234 120.570 -0.081 0.000 2.410 418 I HA 0.285 4.449 4.170 -0.011 0.000 0.286 418 I C 0.845 176.929 176.117 -0.055 0.000 1.009 418 I CA -0.695 60.568 61.300 -0.062 0.000 1.111 418 I CB 1.680 39.638 38.000 -0.070 0.000 1.262 418 I HN 0.644 nan 8.210 nan 0.000 0.443 419 K N 4.448 124.801 120.400 -0.079 0.000 2.062 419 K HA 0.037 4.350 4.320 -0.011 0.000 0.205 419 K C -0.011 176.291 176.600 -0.498 0.000 1.051 419 K CA 1.016 57.151 56.287 -0.254 0.000 0.941 419 K CB 0.214 32.575 32.500 -0.231 0.000 0.719 419 K HN 0.531 nan 8.250 nan 0.000 0.440 420 H N -2.410 116.748 119.070 0.145 0.000 3.012 420 H HA 0.205 4.754 4.556 -0.011 0.000 0.367 420 H C -1.744 173.751 175.328 0.279 0.000 1.211 420 H CA -0.824 55.335 56.048 0.185 0.000 1.139 420 H CB 1.596 31.438 29.762 0.133 0.000 1.838 420 H HN 0.065 nan 8.280 nan 0.000 0.550 421 W N 2.713 124.129 121.300 0.193 0.000 3.268 421 W HA 0.211 4.864 4.660 -0.011 0.000 0.330 421 W C -1.224 175.346 176.519 0.085 0.000 1.074 421 W CA -0.556 56.848 57.345 0.098 0.000 1.263 421 W CB 1.139 30.628 29.460 0.049 0.000 1.250 421 W HN 0.476 nan 8.180 nan 0.000 0.425 422 Q N 4.175 123.965 119.800 -0.018 0.000 2.307 422 Q HA 0.555 4.888 4.340 -0.011 0.000 0.259 422 Q C -0.629 175.081 176.000 -0.483 0.000 0.998 422 Q CA -0.063 55.630 55.803 -0.183 0.000 0.923 422 Q CB 1.035 29.719 28.738 -0.089 0.000 1.196 422 Q HN 0.448 nan 8.270 nan 0.000 0.416 423 V N 0.693 120.263 119.914 -0.573 0.000 2.962 423 V HA 0.645 4.759 4.120 -0.011 0.000 0.313 423 V C -1.153 174.516 176.094 -0.708 0.000 1.099 423 V CA -1.166 60.699 62.300 -0.724 0.000 0.971 423 V CB 2.320 33.595 31.823 -0.913 0.000 1.028 423 V HN 0.724 nan 8.190 nan 0.000 0.430 424 D N 1.948 122.048 120.400 -0.500 0.000 2.428 424 D HA 0.381 5.015 4.640 -0.011 0.000 0.221 424 D C 0.277 176.429 176.300 -0.247 0.000 1.123 424 D CA -0.250 53.542 54.000 -0.347 0.000 0.869 424 D CB 0.865 41.557 40.800 -0.180 0.000 1.032 424 D HN 0.540 nan 8.370 nan 0.000 0.506 425 Y N 1.659 121.945 120.300 -0.024 0.000 2.293 425 Y HA -0.043 4.500 4.550 -0.010 0.000 0.291 425 Y C 1.875 177.799 175.900 0.039 0.000 1.137 425 Y CA 0.942 59.053 58.100 0.019 0.000 1.202 425 Y CB -0.769 37.708 38.460 0.029 0.000 0.990 425 Y HN 0.387 nan 8.280 nan 0.000 0.537 426 T N 0.000 114.649 114.554 0.159 0.000 3.816 426 T HA 0.000 4.343 4.350 -0.011 0.000 0.228 426 T CA 0.000 62.167 62.100 0.111 0.000 1.349 426 T CB 0.000 68.919 68.868 0.086 0.000 0.612 426 T HN 0.000 nan 8.240 nan 0.000 0.658