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 3bv6_1_E DATA FIRST_RESID 2 DATA SEQUENCE SKVNEITRES WILSTFPEWG TWLNEEIEQT VVEPNTFSMW WLGCTGIWLK DATA SEQUENCE SAGNTNLSID FWCGTGKKTQ KNRLMNTQHQ MMRMGGVEAL QPNLRTSIFP DATA SEQUENCE LDPFAIKEID AVLASHDHAD HIDVNVAAAV LQNCGEHVKF IGPQACVDLW DATA SEQUENCE LGWGVPQERC IVAKVGDVLE IGDVKIRVLD SFDRTALVTL PKGVSSYDKA DATA SEQUENCE ILDGMDERAV NYLIETSGGS VYHSGDSHYS NYYAKHGNDY QIDVALLSYG DATA SEQUENCE ENPRGVTDKM TSSDVLRAAE SLDCQVVVPF HHDIWANFQN DPREIEVLWN DATA SEQUENCE MKKDRLQYQF APFFWQVGGK YTYPTDKGRM HYQHFRGFQD IFKNEPELPY DATA SEQUENCE KAFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.001 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 K N 1.818 122.218 120.400 0.000 0.000 2.116 3 K HA 0.079 4.397 4.320 -0.004 0.000 0.203 3 K C 1.776 178.377 176.600 0.003 0.000 1.052 3 K CA 1.713 58.002 56.287 0.003 0.000 0.952 3 K CB -0.067 32.434 32.500 0.003 0.000 0.729 3 K HN 0.405 nan 8.250 nan 0.000 0.446 4 V N -0.837 119.075 119.914 -0.003 0.000 2.970 4 V HA -0.065 4.053 4.120 -0.004 0.000 0.260 4 V C 1.255 177.347 176.094 -0.004 0.000 1.100 4 V CA 1.409 63.705 62.300 -0.007 0.000 1.122 4 V CB -0.515 31.299 31.823 -0.015 0.000 0.721 4 V HN 0.229 nan 8.190 nan 0.000 0.483 5 N N 1.066 119.766 118.700 -0.001 0.000 2.415 5 N HA 0.004 4.742 4.740 -0.004 0.000 0.176 5 N C 1.634 177.147 175.510 0.005 0.000 1.042 5 N CA 1.163 54.214 53.050 0.001 0.000 0.902 5 N CB -0.023 38.464 38.487 -0.000 0.000 0.986 5 N HN 0.700 nan 8.380 nan 0.000 0.447 6 E N -0.111 120.094 120.200 0.008 0.000 2.489 6 E HA 0.165 4.513 4.350 -0.004 0.000 0.193 6 E C 0.023 176.637 176.600 0.022 0.000 1.057 6 E CA 0.059 56.467 56.400 0.013 0.000 0.866 6 E CB 0.707 30.414 29.700 0.012 0.000 0.916 6 E HN 0.281 nan 8.360 nan 0.000 0.500 7 I N 0.694 121.278 120.570 0.024 0.000 2.392 7 I HA 0.167 4.335 4.170 -0.004 0.000 0.295 7 I C 0.284 176.427 176.117 0.044 0.000 0.985 7 I CA -0.252 61.073 61.300 0.041 0.000 1.221 7 I CB 1.851 39.874 38.000 0.038 0.000 1.366 7 I HN -0.133 nan 8.210 nan 0.000 0.467 8 T N 3.889 118.486 114.554 0.072 0.000 2.858 8 T HA 0.304 4.651 4.350 -0.004 0.000 0.285 8 T C 0.958 175.740 174.700 0.137 0.000 1.052 8 T CA -0.555 61.589 62.100 0.073 0.000 1.009 8 T CB 1.737 70.638 68.868 0.055 0.000 1.241 8 T HN 0.674 nan 8.240 nan 0.000 0.542 9 R N 0.364 120.946 120.500 0.136 0.000 2.073 9 R HA -0.058 4.280 4.340 -0.004 0.000 0.234 9 R C 1.880 178.339 176.300 0.264 0.000 1.134 9 R CA 2.218 58.463 56.100 0.241 0.000 0.952 9 R CB -0.172 30.230 30.300 0.170 0.000 0.850 9 R HN 0.714 nan 8.270 nan 0.000 0.433 10 E N -0.044 120.236 120.200 0.133 0.000 2.106 10 E HA -0.153 4.195 4.350 -0.004 0.000 0.192 10 E C 2.021 178.659 176.600 0.063 0.000 0.984 10 E CA 1.537 57.978 56.400 0.068 0.000 0.806 10 E CB 0.031 29.745 29.700 0.023 0.000 0.750 10 E HN 0.479 nan 8.360 nan 0.000 0.458 11 S N 0.391 116.148 115.700 0.095 0.000 2.383 11 S HA -0.182 4.286 4.470 -0.004 0.000 0.227 11 S C 1.793 176.468 174.600 0.125 0.000 1.026 11 S CA 0.681 58.929 58.200 0.080 0.000 0.981 11 S CB -0.608 62.637 63.200 0.075 0.000 0.818 11 S HN 0.540 nan 8.310 nan 0.000 0.472 12 W N 2.491 123.805 121.300 0.023 0.000 2.355 12 W HA 0.062 4.720 4.660 -0.003 0.000 0.309 12 W C 1.709 178.279 176.519 0.086 0.000 1.206 12 W CA 1.047 58.414 57.345 0.036 0.000 1.284 12 W CB -0.585 28.902 29.460 0.045 0.000 1.145 12 W HN 0.263 nan 8.180 nan 0.000 0.502 13 I N 0.627 121.064 120.570 -0.221 0.000 2.179 13 I HA -0.339 3.828 4.170 -0.004 0.000 0.242 13 I C 2.440 178.462 176.117 -0.159 0.000 1.088 13 I CA 1.528 62.612 61.300 -0.360 0.000 1.357 13 I CB -0.736 37.111 38.000 -0.255 0.000 1.051 13 I HN 0.008 nan 8.210 nan 0.000 0.409 14 L N 0.260 121.418 121.223 -0.109 0.000 2.291 14 L HA -0.127 4.211 4.340 -0.004 0.000 0.214 14 L C 2.534 179.348 176.870 -0.094 0.000 1.120 14 L CA 1.243 56.028 54.840 -0.091 0.000 0.799 14 L CB -0.480 41.537 42.059 -0.070 0.000 0.925 14 L HN 0.352 nan 8.230 nan 0.000 0.446 15 S N -2.916 112.722 115.700 -0.104 0.000 2.528 15 S HA -0.011 4.456 4.470 -0.004 0.000 0.219 15 S C 1.594 176.090 174.600 -0.173 0.000 0.985 15 S CA 0.676 58.819 58.200 -0.094 0.000 0.914 15 S CB 0.073 63.255 63.200 -0.029 0.000 0.776 15 S HN 0.279 nan 8.310 nan 0.000 0.526 16 T N 0.569 114.925 114.554 -0.330 0.000 2.999 16 T HA 0.428 4.776 4.350 -0.004 0.000 0.247 16 T C -0.225 174.065 174.700 -0.684 0.000 1.012 16 T CA 0.099 61.850 62.100 -0.582 0.000 1.048 16 T CB -0.032 68.201 68.868 -1.059 0.000 1.020 16 T HN 0.353 nan 8.240 nan 0.000 0.478 17 F N 2.205 121.980 119.950 -0.291 0.000 2.507 17 F HA 0.542 5.067 4.527 -0.004 0.000 0.327 17 F C -2.047 173.630 175.800 -0.205 0.000 1.068 17 F CA -2.609 55.233 58.000 -0.264 0.000 0.965 17 F CB 0.579 39.349 39.000 -0.383 0.000 1.192 17 F HN -0.159 nan 8.300 nan 0.000 0.476 18 P HA 0.158 nan 4.420 nan 0.000 0.272 18 P C -0.138 177.202 177.300 0.067 0.000 1.240 18 P CA -0.172 62.955 63.100 0.045 0.000 0.791 18 P CB 1.055 32.774 31.700 0.031 0.000 0.978 19 E N 0.168 120.437 120.200 0.114 0.000 2.118 19 E HA -0.152 4.196 4.350 -0.004 0.000 0.195 19 E C 0.976 177.756 176.600 0.300 0.000 0.992 19 E CA 1.710 58.188 56.400 0.130 0.000 0.804 19 E CB -0.368 29.451 29.700 0.198 0.000 0.741 19 E HN 0.539 nan 8.360 nan 0.000 0.458 20 W N 0.452 121.738 121.300 -0.023 0.000 3.316 20 W HA 0.424 5.081 4.660 -0.005 0.000 0.327 20 W C 1.326 177.875 176.519 0.051 0.000 1.232 20 W CA 0.464 57.797 57.345 -0.019 0.000 1.805 20 W CB -0.423 29.034 29.460 -0.004 0.000 1.090 20 W HN 0.192 nan 8.180 nan 0.000 0.654 21 G N 1.247 110.185 108.800 0.229 0.000 2.634 21 G HA2 -0.424 3.533 3.960 -0.004 0.000 0.309 21 G HA3 -0.424 3.533 3.960 -0.004 0.000 0.309 21 G C 0.970 175.977 174.900 0.178 0.000 1.265 21 G CA 1.880 47.070 45.100 0.151 0.000 0.998 21 G HN 0.364 nan 8.290 nan 0.000 0.551 22 T N -3.028 111.613 114.554 0.144 0.000 3.186 22 T HA 0.222 4.570 4.350 -0.004 0.000 0.257 22 T C 1.464 176.237 174.700 0.122 0.000 1.029 22 T CA 0.889 63.049 62.100 0.101 0.000 0.916 22 T CB 0.007 68.893 68.868 0.030 0.000 1.041 22 T HN 0.712 nan 8.240 nan 0.000 0.562 23 W N 1.355 122.674 121.300 0.030 0.000 2.318 23 W HA -0.174 4.485 4.660 -0.001 0.000 0.313 23 W C 1.372 177.889 176.519 -0.005 0.000 1.221 23 W CA 0.746 58.090 57.345 -0.003 0.000 1.266 23 W CB -0.584 28.855 29.460 -0.034 0.000 1.150 23 W HN 0.410 nan 8.180 nan 0.000 0.496 24 L N 1.780 123.231 121.223 0.382 0.000 2.179 24 L HA -0.090 4.248 4.340 -0.004 0.000 0.208 24 L C 2.244 178.991 176.870 -0.205 0.000 1.096 24 L CA 1.676 56.616 54.840 0.167 0.000 0.779 24 L CB -1.147 41.067 42.059 0.258 0.000 0.922 24 L HN -0.100 nan 8.230 nan 0.000 0.443 25 N N 0.025 118.619 118.700 -0.176 0.000 2.061 25 N HA -0.240 4.497 4.740 -0.004 0.000 0.193 25 N C 1.572 176.894 175.510 -0.314 0.000 1.030 25 N CA 1.995 54.864 53.050 -0.302 0.000 0.856 25 N CB -0.129 38.254 38.487 -0.173 0.000 1.023 25 N HN 0.553 nan 8.380 nan 0.000 0.424 26 E N 0.751 120.807 120.200 -0.240 0.000 2.077 26 E HA -0.206 4.142 4.350 -0.004 0.000 0.193 26 E C 1.855 178.279 176.600 -0.294 0.000 0.989 26 E CA 0.884 57.131 56.400 -0.256 0.000 0.800 26 E CB -0.059 29.478 29.700 -0.272 0.000 0.746 26 E HN 0.299 nan 8.360 nan 0.000 0.452 27 E N 1.313 121.319 120.200 -0.323 0.000 2.038 27 E HA -0.190 4.158 4.350 -0.004 0.000 0.195 27 E C 1.883 178.305 176.600 -0.297 0.000 1.000 27 E CA 1.255 57.501 56.400 -0.256 0.000 0.803 27 E CB -0.218 29.410 29.700 -0.119 0.000 0.750 27 E HN 0.240 nan 8.360 nan 0.000 0.448 28 I N 0.482 120.700 120.570 -0.587 0.000 2.179 28 I HA -0.261 3.906 4.170 -0.004 0.000 0.242 28 I C 2.352 178.208 176.117 -0.436 0.000 1.088 28 I CA 1.627 62.404 61.300 -0.872 0.000 1.357 28 I CB -0.380 36.811 38.000 -1.349 0.000 1.051 28 I HN 0.201 nan 8.210 nan 0.000 0.409 29 E N 0.421 120.404 120.200 -0.361 0.000 2.110 29 E HA -0.262 4.085 4.350 -0.004 0.000 0.193 29 E C 1.912 178.441 176.600 -0.117 0.000 0.988 29 E CA 1.061 57.341 56.400 -0.200 0.000 0.804 29 E CB -0.088 29.503 29.700 -0.181 0.000 0.745 29 E HN 0.580 nan 8.360 nan 0.000 0.458 30 Q N 0.183 119.906 119.800 -0.128 0.000 2.403 30 Q HA 0.052 4.389 4.340 -0.004 0.000 0.203 30 Q C -0.199 175.787 176.000 -0.025 0.000 0.932 30 Q CA 0.190 55.946 55.803 -0.079 0.000 0.945 30 Q CB 0.663 29.337 28.738 -0.108 0.000 1.045 30 Q HN 0.016 nan 8.270 nan 0.000 0.511 31 T N 0.836 115.399 114.554 0.015 0.000 2.761 31 T HA 0.180 4.527 4.350 -0.004 0.000 0.296 31 T C -0.564 174.200 174.700 0.108 0.000 0.934 31 T CA -0.120 62.051 62.100 0.117 0.000 1.091 31 T CB 1.510 70.571 68.868 0.323 0.000 0.896 31 T HN -0.067 nan 8.240 nan 0.000 0.515 32 V N 6.811 126.772 119.914 0.079 0.000 2.277 32 V HA 0.320 4.438 4.120 -0.004 0.000 0.269 32 V C -0.006 176.132 176.094 0.073 0.000 1.036 32 V CA -0.561 61.779 62.300 0.066 0.000 0.821 32 V CB 0.310 32.153 31.823 0.034 0.000 1.052 32 V HN 0.724 nan 8.190 nan 0.000 0.462 33 V N 7.373 127.348 119.914 0.101 0.000 2.585 33 V HA 0.177 4.295 4.120 -0.004 0.000 0.296 33 V C 0.762 176.890 176.094 0.057 0.000 1.035 33 V CA -0.227 62.128 62.300 0.092 0.000 1.084 33 V CB 0.577 32.483 31.823 0.138 0.000 0.953 33 V HN 0.793 nan 8.190 nan 0.000 0.483 34 E N 5.818 126.035 120.200 0.029 0.000 2.390 34 E HA 0.228 4.576 4.350 -0.004 0.000 0.261 34 E C -2.277 174.337 176.600 0.023 0.000 1.076 34 E CA -2.022 54.386 56.400 0.014 0.000 0.905 34 E CB 0.275 29.968 29.700 -0.012 0.000 0.984 34 E HN 0.439 nan 8.360 nan 0.000 0.427 35 P HA -0.044 nan 4.420 nan 0.000 0.266 35 P C -0.245 177.069 177.300 0.022 0.000 1.193 35 P CA 0.254 63.368 63.100 0.024 0.000 0.770 35 P CB 0.316 32.024 31.700 0.014 0.000 0.836 36 N N -1.399 117.325 118.700 0.039 0.000 2.725 36 N HA -0.137 4.600 4.740 -0.004 0.000 0.249 36 N C -0.100 175.446 175.510 0.059 0.000 1.103 36 N CA 1.659 54.737 53.050 0.047 0.000 0.707 36 N CB -1.868 36.632 38.487 0.022 0.000 1.043 36 N HN 0.677 nan 8.380 nan 0.000 0.553 37 T N -2.823 111.782 114.554 0.085 0.000 2.841 37 T HA 0.827 5.175 4.350 -0.004 0.000 0.296 37 T C -0.499 174.337 174.700 0.228 0.000 1.166 37 T CA -0.989 61.162 62.100 0.085 0.000 1.007 37 T CB 2.489 71.334 68.868 -0.040 0.000 1.253 37 T HN 0.240 nan 8.240 nan 0.000 0.511 38 F N -1.160 118.800 119.950 0.016 0.000 2.626 38 F HA 0.882 5.406 4.527 -0.005 0.000 0.311 38 F C -0.993 174.803 175.800 -0.007 0.000 1.088 38 F CA -0.991 57.030 58.000 0.035 0.000 0.949 38 F CB 1.656 40.692 39.000 0.059 0.000 1.322 38 F HN 0.655 nan 8.300 nan 0.000 0.461 39 S N 2.274 118.001 115.700 0.045 0.000 2.542 39 S HA 0.795 5.263 4.470 -0.004 0.000 0.293 39 S C -0.895 173.702 174.600 -0.005 0.000 1.089 39 S CA -0.811 57.260 58.200 -0.214 0.000 0.961 39 S CB 1.774 64.798 63.200 -0.293 0.000 1.062 39 S HN 0.666 nan 8.310 nan 0.000 0.483 40 M N 1.972 121.473 119.600 -0.166 0.000 2.550 40 M HA 0.497 4.975 4.480 -0.004 0.000 0.292 40 M C -1.706 174.734 176.300 0.234 0.000 1.221 40 M CA -0.396 55.069 55.300 0.275 0.000 0.873 40 M CB 2.166 35.012 32.600 0.410 0.000 1.727 40 M HN 0.536 nan 8.290 nan 0.000 0.459 41 W N 0.968 122.578 121.300 0.517 0.000 2.819 41 W HA 0.317 4.975 4.660 -0.003 0.000 0.337 41 W C -1.383 175.234 176.519 0.163 0.000 1.077 41 W CA -0.611 56.944 57.345 0.349 0.000 1.226 41 W CB 1.825 31.416 29.460 0.218 0.000 1.419 41 W HN 0.658 nan 8.180 nan 0.000 0.502 42 W N 4.751 125.802 121.300 -0.414 0.000 2.332 42 W HA 0.386 5.044 4.660 -0.004 0.000 0.306 42 W C -0.205 176.145 176.519 -0.283 0.000 1.149 42 W CA -0.878 56.118 57.345 -0.582 0.000 1.271 42 W CB 0.402 29.002 29.460 -1.432 0.000 1.243 42 W HN 0.287 nan 8.180 nan 0.000 0.459 43 L N 6.843 128.064 121.223 -0.005 0.000 2.628 43 L HA 0.394 4.732 4.340 -0.004 0.000 0.229 43 L C 1.079 177.749 176.870 -0.334 0.000 1.137 43 L CA 0.297 55.025 54.840 -0.187 0.000 0.909 43 L CB -0.956 41.012 42.059 -0.152 0.000 1.137 43 L HN 0.701 nan 8.230 nan 0.000 0.470 44 G N -1.396 106.996 108.800 -0.681 0.000 2.650 44 G HA2 -0.107 3.851 3.960 -0.004 0.000 0.686 44 G HA3 -0.107 3.851 3.960 -0.004 0.000 0.686 44 G C -0.032 174.709 174.900 -0.264 0.000 1.205 44 G CA -0.764 43.907 45.100 -0.714 0.000 0.781 44 G HN 0.160 nan 8.290 nan 0.000 0.648 45 C N -0.643 118.506 119.300 -0.252 0.000 0.444 45 C HA -0.293 4.165 4.460 -0.004 0.000 0.029 45 C C 2.709 177.555 174.990 -0.239 0.000 0.241 45 C CA 3.698 62.521 59.018 -0.325 0.000 0.521 45 C CB -1.146 26.306 27.740 -0.479 0.000 3.212 45 C HN 2.853 nan 8.230 nan 0.000 1.115 46 T N 0.359 114.614 114.554 -0.497 0.000 3.174 46 T HA 0.482 4.830 4.350 -0.004 0.000 0.269 46 T C 0.495 175.279 174.700 0.140 0.000 1.017 46 T CA 1.086 62.811 62.100 -0.626 0.000 0.899 46 T CB -0.203 68.229 68.868 -0.727 0.000 1.077 46 T HN 1.791 nan 8.240 nan 0.000 0.552 47 G N 1.900 110.839 108.800 0.231 0.000 2.365 47 G HA2 0.513 4.471 3.960 -0.004 0.000 0.249 47 G HA3 0.513 4.471 3.960 -0.004 0.000 0.249 47 G C -0.590 174.581 174.900 0.452 0.000 1.288 47 G CA -0.298 45.018 45.100 0.361 0.000 0.887 47 G HN 0.452 nan 8.290 nan 0.000 0.524 48 I N 2.298 123.115 120.570 0.412 0.000 2.569 48 I HA 0.299 4.467 4.170 -0.004 0.000 0.290 48 I C -0.981 175.326 176.117 0.317 0.000 1.088 48 I CA -1.116 60.449 61.300 0.441 0.000 1.047 48 I CB 2.127 40.444 38.000 0.528 0.000 1.237 48 I HN 0.581 nan 8.210 nan 0.000 0.421 49 W N 7.923 129.371 121.300 0.246 0.000 2.391 49 W HA 0.540 5.197 4.660 -0.005 0.000 0.311 49 W C -1.669 175.082 176.519 0.386 0.000 1.087 49 W CA -0.678 56.793 57.345 0.209 0.000 1.209 49 W CB 1.711 31.237 29.460 0.111 0.000 1.273 49 W HN 0.401 nan 8.180 nan 0.000 0.482 50 L N 6.932 128.220 121.223 0.108 0.000 2.341 50 L HA 0.513 4.851 4.340 -0.004 0.000 0.278 50 L C -0.867 176.183 176.870 0.299 0.000 1.005 50 L CA -0.514 54.509 54.840 0.305 0.000 0.818 50 L CB 1.609 43.761 42.059 0.156 0.000 1.259 50 L HN 0.413 nan 8.230 nan 0.000 0.418 51 K N 3.404 124.106 120.400 0.504 0.000 2.507 51 K HA 0.472 4.790 4.320 -0.004 0.000 0.252 51 K C -0.719 176.081 176.600 0.333 0.000 0.943 51 K CA -0.520 56.033 56.287 0.442 0.000 0.808 51 K CB 1.535 34.407 32.500 0.621 0.000 1.142 51 K HN 0.759 nan 8.250 nan 0.000 0.426 52 S N 2.401 118.230 115.700 0.215 0.000 2.669 52 S HA 0.365 4.833 4.470 -0.004 0.000 0.270 52 S C 1.248 175.938 174.600 0.150 0.000 1.225 52 S CA -0.244 58.059 58.200 0.171 0.000 0.991 52 S CB 1.572 64.821 63.200 0.081 0.000 0.987 52 S HN 0.666 nan 8.310 nan 0.000 0.552 53 A N 0.758 123.654 122.820 0.125 0.000 2.070 53 A HA 0.182 4.500 4.320 -0.004 0.000 0.220 53 A C 1.859 179.484 177.584 0.068 0.000 1.159 53 A CA 1.285 53.378 52.037 0.093 0.000 0.656 53 A CB -1.406 17.640 19.000 0.077 0.000 0.800 53 A HN 1.167 nan 8.150 nan 0.000 0.453 54 G N -1.363 107.472 108.800 0.060 0.000 3.141 54 G HA2 0.156 4.114 3.960 -0.004 0.000 0.218 54 G HA3 0.156 4.114 3.960 -0.004 0.000 0.218 54 G C 0.434 175.362 174.900 0.046 0.000 1.170 54 G CA 0.398 45.522 45.100 0.041 0.000 0.769 54 G HN 0.704 nan 8.290 nan 0.000 0.546 55 N N -0.462 118.281 118.700 0.073 0.000 2.780 55 N HA -0.167 4.570 4.740 -0.004 0.000 0.248 55 N C -0.545 175.012 175.510 0.078 0.000 1.102 55 N CA 0.389 53.491 53.050 0.086 0.000 0.697 55 N CB -1.101 37.425 38.487 0.065 0.000 1.028 55 N HN 0.205 nan 8.380 nan 0.000 0.554 56 T N 1.469 116.064 114.554 0.068 0.000 2.817 56 T HA 0.327 4.675 4.350 -0.004 0.000 0.293 56 T C -0.169 174.565 174.700 0.056 0.000 0.964 56 T CA -0.099 62.024 62.100 0.038 0.000 1.085 56 T CB 0.914 69.781 68.868 -0.001 0.000 0.921 56 T HN 0.258 nan 8.240 nan 0.000 0.502 57 N N 2.582 121.294 118.700 0.020 0.000 2.399 57 N HA 0.576 5.314 4.740 -0.004 0.000 0.284 57 N C -1.220 174.083 175.510 -0.345 0.000 1.025 57 N CA -0.552 52.476 53.050 -0.036 0.000 0.885 57 N CB 1.462 40.091 38.487 0.237 0.000 1.339 57 N HN 0.397 nan 8.380 nan 0.000 0.487 58 L N 0.470 121.351 121.223 -0.571 0.000 2.381 58 L HA 0.656 4.993 4.340 -0.004 0.000 0.268 58 L C -0.241 176.076 176.870 -0.920 0.000 0.997 58 L CA -0.918 53.558 54.840 -0.606 0.000 0.818 58 L CB 2.088 43.927 42.059 -0.366 0.000 1.310 58 L HN 0.399 nan 8.230 nan 0.000 0.416 59 S N 2.696 117.952 115.700 -0.740 0.000 2.449 59 S HA 0.730 5.198 4.470 -0.004 0.000 0.310 59 S C -0.735 173.746 174.600 -0.199 0.000 1.096 59 S CA -0.464 57.434 58.200 -0.502 0.000 1.095 59 S CB 0.495 63.493 63.200 -0.336 0.000 1.007 59 S HN 0.438 nan 8.310 nan 0.000 0.474 60 I N 3.634 124.174 120.570 -0.050 0.000 2.418 60 I HA 0.362 4.530 4.170 -0.004 0.000 0.287 60 I C -0.431 175.765 176.117 0.131 0.000 1.008 60 I CA -0.616 60.667 61.300 -0.029 0.000 1.104 60 I CB 1.691 39.620 38.000 -0.118 0.000 1.264 60 I HN 0.563 nan 8.210 nan 0.000 0.438 61 D N 3.475 123.973 120.400 0.164 0.000 2.811 61 D HA -0.265 4.373 4.640 -0.004 0.000 0.231 61 D C -0.269 176.218 176.300 0.312 0.000 1.157 61 D CA 0.939 55.083 54.000 0.240 0.000 0.716 61 D CB -1.015 39.954 40.800 0.282 0.000 1.077 61 D HN 0.309 nan 8.370 nan 0.000 0.428 62 F N 0.867 120.912 119.950 0.157 0.000 2.506 62 F HA 0.337 4.862 4.527 -0.004 0.000 0.369 62 F C -0.077 175.844 175.800 0.203 0.000 1.114 62 F CA -1.129 56.965 58.000 0.156 0.000 1.121 62 F CB 0.043 39.131 39.000 0.147 0.000 1.104 62 F HN 0.077 nan 8.300 nan 0.000 0.564 63 W N 7.627 128.906 121.300 -0.034 0.000 2.471 63 W HA 0.435 5.093 4.660 -0.004 0.000 0.318 63 W C -1.049 175.287 176.519 -0.304 0.000 1.034 63 W CA -1.313 55.901 57.345 -0.218 0.000 1.224 63 W CB 1.394 30.728 29.460 -0.210 0.000 1.335 63 W HN 0.493 nan 8.180 nan 0.000 0.452 64 C N 5.599 124.430 119.300 -0.780 0.000 2.742 64 C HA 0.502 4.959 4.460 -0.004 0.000 0.283 64 C C 1.197 175.811 174.990 -0.628 0.000 1.451 64 C CA -0.033 58.638 59.018 -0.578 0.000 1.785 64 C CB -1.270 26.245 27.740 -0.374 0.000 2.664 64 C HN 0.788 nan 8.230 nan 0.000 0.544 65 G N 0.206 108.036 108.800 -1.617 0.000 2.532 65 G HA2 0.585 4.543 3.960 -0.004 0.000 0.291 65 G HA3 0.585 4.543 3.960 -0.004 0.000 0.291 65 G C -0.359 174.000 174.900 -0.902 0.000 1.349 65 G CA 0.163 44.724 45.100 -0.899 0.000 1.038 65 G HN 0.257 nan 8.290 nan 0.000 0.518 66 T N -2.912 111.547 114.554 -0.158 0.000 2.669 66 T HA 0.656 5.004 4.350 -0.004 0.000 0.283 66 T C 0.738 175.747 174.700 0.515 0.000 1.019 66 T CA 0.419 62.585 62.100 0.110 0.000 1.039 66 T CB 1.145 70.084 68.868 0.119 0.000 1.374 66 T HN 0.836 nan 8.240 nan 0.000 0.523 67 G N 0.617 109.750 108.800 0.556 0.000 2.882 67 G HA2 0.472 4.430 3.960 -0.004 0.000 0.164 67 G HA3 0.472 4.430 3.960 -0.004 0.000 0.164 67 G C -0.590 174.461 174.900 0.251 0.000 1.429 67 G CA -0.440 44.986 45.100 0.543 0.000 1.059 67 G HN 0.668 nan 8.290 nan 0.000 0.581 68 K N 0.561 121.048 120.400 0.146 0.000 2.414 68 K HA 0.173 4.490 4.320 -0.004 0.000 0.272 68 K C 0.300 176.951 176.600 0.086 0.000 0.993 68 K CA 0.093 56.428 56.287 0.081 0.000 0.964 68 K CB 1.249 33.769 32.500 0.035 0.000 0.925 68 K HN 0.353 nan 8.250 nan 0.000 0.487 69 K N 0.378 120.813 120.400 0.057 0.000 2.438 69 K HA 0.086 4.403 4.320 -0.004 0.000 0.206 69 K C 0.280 176.900 176.600 0.033 0.000 1.081 69 K CA 0.041 56.354 56.287 0.044 0.000 1.053 69 K CB 1.119 33.636 32.500 0.028 0.000 0.908 69 K HN 0.694 nan 8.250 nan 0.000 0.556 70 T N -0.471 114.101 114.554 0.030 0.000 2.827 70 T HA 0.162 4.509 4.350 -0.004 0.000 0.328 70 T C -0.736 173.974 174.700 0.017 0.000 1.598 70 T CA -0.381 61.732 62.100 0.023 0.000 1.043 70 T CB 1.544 70.422 68.868 0.017 0.000 1.447 70 T HN 0.009 nan 8.240 nan 0.000 0.491 71 Q N 0.925 120.733 119.800 0.014 0.000 2.319 71 Q HA 0.213 4.550 4.340 -0.004 0.000 0.202 71 Q C 1.541 177.543 176.000 0.004 0.000 0.896 71 Q CA -0.038 55.770 55.803 0.007 0.000 0.942 71 Q CB 0.376 29.119 28.738 0.008 0.000 1.083 71 Q HN 0.552 nan 8.270 nan 0.000 0.510 72 K N 1.038 121.442 120.400 0.006 0.000 2.209 72 K HA -0.081 4.236 4.320 -0.004 0.000 0.204 72 K C 0.788 177.390 176.600 0.002 0.000 1.048 72 K CA 0.519 56.809 56.287 0.005 0.000 0.940 72 K CB 0.026 32.530 32.500 0.007 0.000 0.729 72 K HN 0.018 nan 8.250 nan 0.000 0.451 73 N N 1.223 119.924 118.700 0.001 0.000 2.469 73 N HA 0.026 4.763 4.740 -0.004 0.000 0.239 73 N C 0.374 175.879 175.510 -0.009 0.000 1.053 73 N CA 0.061 53.109 53.050 -0.002 0.000 0.937 73 N CB 1.023 39.509 38.487 -0.001 0.000 1.163 73 N HN -0.102 nan 8.380 nan 0.000 0.509 74 R N 2.820 123.315 120.500 -0.008 0.000 2.148 74 R HA 0.214 4.551 4.340 -0.004 0.000 0.223 74 R C 0.083 176.372 176.300 -0.019 0.000 1.088 74 R CA 1.076 57.169 56.100 -0.012 0.000 0.985 74 R CB 0.057 30.352 30.300 -0.007 0.000 0.880 74 R HN 0.546 nan 8.270 nan 0.000 0.451 75 L N 0.242 121.455 121.223 -0.018 0.000 2.331 75 L HA 0.400 4.738 4.340 -0.004 0.000 0.275 75 L C 0.160 177.009 176.870 -0.035 0.000 1.022 75 L CA -1.009 53.817 54.840 -0.023 0.000 0.812 75 L CB 1.599 43.650 42.059 -0.012 0.000 1.257 75 L HN 0.075 nan 8.230 nan 0.000 0.435 76 M N 2.006 121.576 119.600 -0.050 0.000 2.243 76 M HA 0.193 4.671 4.480 -0.004 0.000 0.341 76 M C -0.202 176.079 176.300 -0.033 0.000 1.130 76 M CA -0.334 54.918 55.300 -0.080 0.000 1.162 76 M CB 0.552 33.087 32.600 -0.109 0.000 1.497 76 M HN 0.497 nan 8.290 nan 0.000 0.456 77 N N 3.000 121.691 118.700 -0.016 0.000 2.412 77 N HA 0.021 4.759 4.740 -0.004 0.000 0.258 77 N C -0.724 174.822 175.510 0.059 0.000 1.236 77 N CA 0.354 53.428 53.050 0.041 0.000 0.882 77 N CB 0.245 38.788 38.487 0.093 0.000 1.066 77 N HN 0.632 nan 8.380 nan 0.000 0.465 78 T N 3.052 117.631 114.554 0.041 0.000 2.905 78 T HA -0.066 4.282 4.350 -0.004 0.000 0.299 78 T C 0.964 175.690 174.700 0.044 0.000 1.024 78 T CA 0.398 62.519 62.100 0.035 0.000 1.151 78 T CB 0.052 68.934 68.868 0.023 0.000 0.987 78 T HN 0.492 nan 8.240 nan 0.000 0.535 79 Q N -0.315 119.507 119.800 0.037 0.000 2.452 79 Q HA -0.240 4.097 4.340 -0.004 0.000 0.248 79 Q C 0.313 176.335 176.000 0.037 0.000 0.874 79 Q CA 0.625 56.439 55.803 0.019 0.000 1.208 79 Q CB -1.158 27.575 28.738 -0.009 0.000 1.569 79 Q HN 0.819 nan 8.270 nan 0.000 0.579 80 H N 1.480 120.540 119.070 -0.018 0.000 2.929 80 H HA -0.051 4.502 4.556 -0.004 0.000 0.358 80 H C 1.641 176.959 175.328 -0.018 0.000 1.111 80 H CA 1.420 57.459 56.048 -0.014 0.000 1.409 80 H CB 0.887 30.638 29.762 -0.019 0.000 1.373 80 H HN 0.315 nan 8.280 nan 0.000 0.610 81 Q N 3.866 123.493 119.800 -0.288 0.000 2.173 81 Q HA -0.205 4.133 4.340 -0.004 0.000 0.208 81 Q C 1.658 177.710 176.000 0.088 0.000 0.989 81 Q CA 1.364 57.114 55.803 -0.089 0.000 0.872 81 Q CB -0.266 28.393 28.738 -0.131 0.000 0.909 81 Q HN 0.624 nan 8.270 nan 0.000 0.420 82 M N 0.123 119.922 119.600 0.333 0.000 2.229 82 M HA -0.002 4.476 4.480 -0.004 0.000 0.264 82 M C 2.163 178.523 176.300 0.101 0.000 1.063 82 M CA 1.208 56.629 55.300 0.201 0.000 1.114 82 M CB -0.718 31.971 32.600 0.148 0.000 1.387 82 M HN 0.383 nan 8.290 nan 0.000 0.420 83 M N -0.448 119.218 119.600 0.110 0.000 2.236 83 M HA -0.149 4.329 4.480 -0.004 0.000 0.266 83 M C 2.105 178.414 176.300 0.015 0.000 1.070 83 M CA 1.464 56.791 55.300 0.045 0.000 1.137 83 M CB -0.067 32.561 32.600 0.046 0.000 1.378 83 M HN 0.094 nan 8.290 nan 0.000 0.426 84 R N -0.148 120.354 120.500 0.004 0.000 2.075 84 R HA -0.049 4.288 4.340 -0.004 0.000 0.232 84 R C 2.101 178.382 176.300 -0.032 0.000 1.126 84 R CA 1.793 57.864 56.100 -0.048 0.000 0.963 84 R CB -0.340 29.917 30.300 -0.072 0.000 0.858 84 R HN 0.442 nan 8.270 nan 0.000 0.435 85 M N -0.949 118.653 119.600 0.003 0.000 2.288 85 M HA 0.010 4.488 4.480 -0.004 0.000 0.266 85 M C 1.785 178.098 176.300 0.022 0.000 1.072 85 M CA 1.540 56.850 55.300 0.017 0.000 1.132 85 M CB 0.257 32.884 32.600 0.044 0.000 1.386 85 M HN 0.299 nan 8.290 nan 0.000 0.432 86 G N -1.542 107.271 108.800 0.022 0.000 3.228 86 G HA2 0.359 4.317 3.960 -0.004 0.000 0.245 86 G HA3 0.359 4.317 3.960 -0.004 0.000 0.245 86 G C 0.903 175.810 174.900 0.011 0.000 1.051 86 G CA 0.241 45.351 45.100 0.018 0.000 0.809 86 G HN 0.545 nan 8.290 nan 0.000 0.531 87 G N 0.182 108.988 108.800 0.010 0.000 2.283 87 G HA2 -0.103 3.854 3.960 -0.004 0.000 0.280 87 G HA3 -0.103 3.854 3.960 -0.004 0.000 0.280 87 G C 0.529 175.433 174.900 0.006 0.000 1.029 87 G CA 0.671 45.778 45.100 0.010 0.000 0.840 87 G HN 1.495 nan 8.290 nan 0.000 0.505 88 V N -4.292 115.622 119.914 0.001 0.000 2.997 88 V HA 0.834 4.951 4.120 -0.004 0.000 0.311 88 V C 0.826 176.914 176.094 -0.010 0.000 1.066 88 V CA 0.310 62.605 62.300 -0.008 0.000 1.039 88 V CB 1.700 33.512 31.823 -0.019 0.000 1.081 88 V HN 0.281 nan 8.190 nan 0.000 0.467 89 E N 1.210 121.400 120.200 -0.016 0.000 2.441 89 E HA 0.398 4.745 4.350 -0.004 0.000 0.207 89 E C 0.879 177.463 176.600 -0.027 0.000 0.803 89 E CA 0.306 56.696 56.400 -0.016 0.000 1.240 89 E CB 0.997 30.693 29.700 -0.008 0.000 1.233 89 E HN 0.949 nan 8.360 nan 0.000 0.590 90 A N 1.677 124.479 122.820 -0.031 0.000 2.386 90 A HA 0.278 4.595 4.320 -0.004 0.000 0.248 90 A C 0.004 177.554 177.584 -0.057 0.000 1.082 90 A CA -0.350 51.665 52.037 -0.037 0.000 0.789 90 A CB 0.187 19.168 19.000 -0.031 0.000 1.025 90 A HN 0.217 nan 8.150 nan 0.000 0.490 91 L N 0.735 121.924 121.223 -0.057 0.000 2.514 91 L HA 0.064 4.402 4.340 -0.004 0.000 0.280 91 L C 0.797 177.612 176.870 -0.091 0.000 1.223 91 L CA 0.643 55.437 54.840 -0.077 0.000 0.864 91 L CB 0.325 42.352 42.059 -0.054 0.000 1.118 91 L HN 0.793 nan 8.230 nan 0.000 0.494 92 Q N 6.857 126.576 119.800 -0.134 0.000 2.286 92 Q HA 0.282 4.620 4.340 -0.004 0.000 0.257 92 Q C -2.085 173.847 176.000 -0.113 0.000 0.941 92 Q CA -1.636 54.085 55.803 -0.138 0.000 0.912 92 Q CB 1.163 29.781 28.738 -0.201 0.000 1.192 92 Q HN 0.465 nan 8.270 nan 0.000 0.410 93 P HA 0.043 nan 4.420 nan 0.000 0.220 93 P C -1.294 175.987 177.300 -0.032 0.000 1.778 93 P CA -0.233 62.843 63.100 -0.040 0.000 0.912 93 P CB -0.544 31.146 31.700 -0.016 0.000 1.861 94 N N 1.908 120.531 118.700 -0.128 0.000 2.439 94 N HA 0.115 4.853 4.740 -0.004 0.000 0.243 94 N C -0.720 174.815 175.510 0.042 0.000 1.088 94 N CA -0.231 52.686 53.050 -0.222 0.000 0.940 94 N CB 0.769 38.727 38.487 -0.882 0.000 1.180 94 N HN 0.186 nan 8.380 nan 0.000 0.505 95 L N 1.380 122.785 121.223 0.303 0.000 2.322 95 L HA 0.429 4.767 4.340 -0.004 0.000 0.281 95 L C 0.859 178.047 176.870 0.530 0.000 1.014 95 L CA -0.978 54.077 54.840 0.357 0.000 0.815 95 L CB 1.826 44.014 42.059 0.216 0.000 1.247 95 L HN 0.407 nan 8.230 nan 0.000 0.421 96 R N 0.927 121.708 120.500 0.470 0.000 2.442 96 R HA 0.126 4.464 4.340 -0.004 0.000 0.291 96 R C 0.511 176.887 176.300 0.126 0.000 1.069 96 R CA 0.343 56.579 56.100 0.227 0.000 1.022 96 R CB 0.664 31.021 30.300 0.095 0.000 0.976 96 R HN 0.791 nan 8.270 nan 0.000 0.443 97 T N -0.827 113.752 114.554 0.041 0.000 3.085 97 T HA 0.223 4.570 4.350 -0.004 0.000 0.264 97 T C 0.024 174.696 174.700 -0.047 0.000 1.019 97 T CA -0.406 61.718 62.100 0.039 0.000 0.910 97 T CB 0.479 69.402 68.868 0.092 0.000 1.059 97 T HN 0.297 nan 8.240 nan 0.000 0.542 98 S N 1.995 117.598 115.700 -0.161 0.000 2.537 98 S HA 0.711 5.179 4.470 -0.004 0.000 0.301 98 S C 0.154 174.599 174.600 -0.259 0.000 1.092 98 S CA -1.013 57.029 58.200 -0.262 0.000 1.048 98 S CB 1.049 63.985 63.200 -0.440 0.000 1.053 98 S HN 0.480 nan 8.310 nan 0.000 0.501 99 I N -0.932 119.506 120.570 -0.221 0.000 3.378 99 I HA 0.476 4.643 4.170 -0.004 0.000 0.284 99 I C -0.608 175.338 176.117 -0.285 0.000 1.157 99 I CA -0.325 60.912 61.300 -0.106 0.000 1.193 99 I CB -0.235 37.713 38.000 -0.087 0.000 1.461 99 I HN 0.376 nan 8.210 nan 0.000 0.674 100 F N 2.020 121.780 119.950 -0.317 0.000 2.311 100 F HA 0.456 4.981 4.527 -0.004 0.000 0.371 100 F C -1.657 173.901 175.800 -0.402 0.000 1.083 100 F CA -1.877 55.949 58.000 -0.290 0.000 1.113 100 F CB 0.805 39.705 39.000 -0.167 0.000 1.349 100 F HN 0.412 nan 8.300 nan 0.000 0.470 101 P HA -0.005 nan 4.420 nan 0.000 0.231 101 P C -0.071 177.127 177.300 -0.169 0.000 1.168 101 P CA 0.696 63.314 63.100 -0.803 0.000 0.779 101 P CB 1.008 32.012 31.700 -1.159 0.000 0.844 102 L N 0.604 121.808 121.223 -0.030 0.000 2.385 102 L HA 0.509 4.847 4.340 -0.004 0.000 0.273 102 L C -0.951 176.050 176.870 0.219 0.000 0.990 102 L CA -0.889 53.981 54.840 0.049 0.000 0.821 102 L CB 1.879 43.856 42.059 -0.137 0.000 1.279 102 L HN -0.355 nan 8.230 nan 0.000 0.412 103 D N 6.587 127.085 120.400 0.162 0.000 2.339 103 D HA 0.265 4.903 4.640 -0.004 0.000 0.241 103 D C -1.771 174.653 176.300 0.208 0.000 1.183 103 D CA -2.090 52.025 54.000 0.193 0.000 0.859 103 D CB 1.652 42.540 40.800 0.147 0.000 1.067 103 D HN 0.354 nan 8.370 nan 0.000 0.484 104 P HA -0.127 nan 4.420 nan 0.000 0.220 104 P C 1.142 178.387 177.300 -0.091 0.000 1.148 104 P CA 0.769 63.934 63.100 0.109 0.000 0.803 104 P CB -0.040 31.541 31.700 -0.198 0.000 0.782 105 F N -0.044 119.940 119.950 0.056 0.000 2.802 105 F HA 0.168 4.692 4.527 -0.005 0.000 0.300 105 F C 2.154 177.967 175.800 0.020 0.000 1.168 105 F CA 0.521 58.537 58.000 0.026 0.000 1.433 105 F CB -0.511 38.487 39.000 -0.004 0.000 1.115 105 F HN -0.037 nan 8.300 nan 0.000 0.582 106 A N -0.309 122.589 122.820 0.131 0.000 2.470 106 A HA 0.331 4.648 4.320 -0.004 0.000 0.251 106 A C 0.669 178.255 177.584 0.004 0.000 1.245 106 A CA -0.293 51.780 52.037 0.059 0.000 0.932 106 A CB -0.467 18.554 19.000 0.035 0.000 1.037 106 A HN 0.188 nan 8.150 nan 0.000 0.522 107 I N 0.650 121.229 120.570 0.015 0.000 2.533 107 I HA 0.069 4.237 4.170 -0.004 0.000 0.284 107 I C 0.965 177.101 176.117 0.031 0.000 1.109 107 I CA 0.378 61.685 61.300 0.011 0.000 1.412 107 I CB 1.075 39.143 38.000 0.114 0.000 1.396 107 I HN 0.241 nan 8.210 nan 0.000 0.543 108 K N 4.176 124.589 120.400 0.022 0.000 2.502 108 K HA 0.183 4.500 4.320 -0.004 0.000 0.211 108 K C 0.071 176.711 176.600 0.066 0.000 1.259 108 K CA -0.034 56.274 56.287 0.035 0.000 0.983 108 K CB 0.926 33.431 32.500 0.008 0.000 1.054 108 K HN 0.520 nan 8.250 nan 0.000 0.572 109 E N 1.883 122.139 120.200 0.093 0.000 2.216 109 E HA 0.467 4.815 4.350 -0.004 0.000 0.260 109 E C -1.693 175.063 176.600 0.260 0.000 0.880 109 E CA -0.434 56.051 56.400 0.142 0.000 0.765 109 E CB 1.222 30.982 29.700 0.099 0.000 1.174 109 E HN 0.076 nan 8.360 nan 0.000 0.417 110 I N 3.261 123.951 120.570 0.200 0.000 2.882 110 I HA 0.197 4.365 4.170 -0.004 0.000 0.298 110 I C -0.922 175.220 176.117 0.040 0.000 1.462 110 I CA -0.401 60.965 61.300 0.109 0.000 1.000 110 I CB 2.127 40.154 38.000 0.046 0.000 1.340 110 I HN 0.588 nan 8.210 nan 0.000 0.462 111 D N 4.135 124.492 120.400 -0.071 0.000 2.470 111 D HA 0.380 5.018 4.640 -0.004 0.000 0.238 111 D C -0.067 176.111 176.300 -0.203 0.000 1.054 111 D CA 0.474 54.443 54.000 -0.052 0.000 0.896 111 D CB 1.463 42.246 40.800 -0.027 0.000 1.118 111 D HN 0.500 nan 8.370 nan 0.000 0.497 112 A N 0.374 123.007 122.820 -0.311 0.000 2.604 112 A HA 0.531 4.848 4.320 -0.004 0.000 0.295 112 A C -1.471 175.822 177.584 -0.485 0.000 1.067 112 A CA -0.502 51.294 52.037 -0.402 0.000 0.683 112 A CB 1.717 20.532 19.000 -0.307 0.000 1.281 112 A HN -0.115 nan 8.150 nan 0.000 0.407 113 V N 2.206 121.751 119.914 -0.615 0.000 2.357 113 V HA 0.492 4.610 4.120 -0.004 0.000 0.284 113 V C -0.808 175.107 176.094 -0.298 0.000 1.018 113 V CA -0.283 61.705 62.300 -0.519 0.000 0.841 113 V CB 0.864 32.198 31.823 -0.815 0.000 0.991 113 V HN 0.695 nan 8.190 nan 0.000 0.437 114 L N 4.208 125.350 121.223 -0.136 0.000 2.331 114 L HA 0.905 5.243 4.340 -0.004 0.000 0.275 114 L C 0.252 177.263 176.870 0.235 0.000 1.022 114 L CA -0.156 54.666 54.840 -0.031 0.000 0.812 114 L CB 1.845 43.678 42.059 -0.377 0.000 1.257 114 L HN 0.738 nan 8.230 nan 0.000 0.435 115 A N 0.290 123.347 122.820 0.395 0.000 2.359 115 A HA 0.565 4.882 4.320 -0.004 0.000 0.303 115 A C 0.431 178.194 177.584 0.298 0.000 1.066 115 A CA 0.123 52.337 52.037 0.295 0.000 0.730 115 A CB 1.397 20.469 19.000 0.120 0.000 1.211 115 A HN 0.768 nan 8.150 nan 0.000 0.439 116 S N 1.227 117.079 115.700 0.254 0.000 2.414 116 S HA 0.082 4.549 4.470 -0.004 0.000 0.227 116 S C 0.740 175.412 174.600 0.119 0.000 1.022 116 S CA 1.276 59.585 58.200 0.180 0.000 0.958 116 S CB -0.394 62.962 63.200 0.259 0.000 0.797 116 S HN 1.232 nan 8.310 nan 0.000 0.493 117 H N -0.397 118.602 119.070 -0.118 0.000 2.967 117 H HA 0.350 4.904 4.556 -0.004 0.000 0.318 117 H C -1.266 173.937 175.328 -0.208 0.000 1.375 117 H CA -0.198 55.719 56.048 -0.219 0.000 1.132 117 H CB 0.102 29.678 29.762 -0.309 0.000 1.848 117 H HN 0.179 nan 8.280 nan 0.000 0.524 118 D N -0.418 119.822 120.400 -0.266 0.000 2.328 118 D HA 0.006 4.644 4.640 -0.004 0.000 0.226 118 D C -0.267 175.902 176.300 -0.218 0.000 1.066 118 D CA -0.193 53.630 54.000 -0.295 0.000 0.861 118 D CB -0.639 39.991 40.800 -0.284 0.000 0.912 118 D HN 0.520 nan 8.370 nan 0.000 0.521 119 H N -0.131 118.818 119.070 -0.203 0.000 2.790 119 H HA 0.303 4.856 4.556 -0.004 0.000 0.358 119 H C 1.513 176.778 175.328 -0.104 0.000 1.103 119 H CA 0.048 56.042 56.048 -0.090 0.000 1.426 119 H CB 1.565 31.360 29.762 0.056 0.000 1.424 119 H HN 0.088 nan 8.280 nan 0.000 0.599 120 A N 2.699 125.574 122.820 0.091 0.000 1.927 120 A HA -0.245 4.072 4.320 -0.004 0.000 0.220 120 A C 1.755 179.154 177.584 -0.307 0.000 1.185 120 A CA 1.957 54.006 52.037 0.020 0.000 0.639 120 A CB -0.373 18.685 19.000 0.096 0.000 0.820 120 A HN 0.931 nan 8.150 nan 0.000 0.451 121 D N -1.863 118.184 120.400 -0.588 0.000 2.338 121 D HA -0.081 4.556 4.640 -0.004 0.000 0.239 121 D C 0.630 176.279 176.300 -1.085 0.000 1.095 121 D CA 0.551 53.624 54.000 -1.547 0.000 0.888 121 D CB -0.617 39.395 40.800 -1.314 0.000 0.899 121 D HN 0.722 nan 8.370 nan 0.000 0.525 122 H N -0.576 118.252 119.070 -0.403 0.000 3.398 122 H HA 0.396 4.950 4.556 -0.004 0.000 0.260 122 H C -0.024 175.283 175.328 -0.035 0.000 1.189 122 H CA -0.271 55.653 56.048 -0.207 0.000 1.145 122 H CB 1.802 31.307 29.762 -0.428 0.000 1.599 122 H HN 0.141 nan 8.280 nan 0.000 0.615 123 I N 1.027 121.676 120.570 0.132 0.000 2.827 123 I HA 0.245 4.412 4.170 -0.004 0.000 0.298 123 I C -1.797 174.570 176.117 0.417 0.000 1.235 123 I CA -0.612 60.840 61.300 0.253 0.000 1.021 123 I CB 3.083 41.093 38.000 0.017 0.000 1.259 123 I HN -0.100 nan 8.210 nan 0.000 0.427 124 D N 5.316 125.996 120.400 0.467 0.000 2.970 124 D HA 0.131 4.769 4.640 -0.004 0.000 0.230 124 D C -0.017 176.304 176.300 0.035 0.000 1.276 124 D CA -0.305 53.840 54.000 0.243 0.000 0.910 124 D CB 2.955 43.819 40.800 0.107 0.000 1.590 124 D HN 0.385 nan 8.370 nan 0.000 0.551 125 V N 4.689 124.294 119.914 -0.514 0.000 2.515 125 V HA -0.140 3.978 4.120 -0.004 0.000 0.250 125 V C 1.653 177.565 176.094 -0.303 0.000 1.058 125 V CA 1.518 63.337 62.300 -0.802 0.000 1.064 125 V CB -0.266 30.644 31.823 -1.522 0.000 0.675 125 V HN 0.518 nan 8.190 nan 0.000 0.461 126 N N -0.002 118.564 118.700 -0.223 0.000 2.171 126 N HA -0.100 4.638 4.740 -0.004 0.000 0.184 126 N C 1.785 177.123 175.510 -0.285 0.000 1.021 126 N CA 1.630 54.599 53.050 -0.136 0.000 0.854 126 N CB -0.256 38.205 38.487 -0.043 0.000 0.994 126 N HN 0.423 nan 8.380 nan 0.000 0.426 127 V N 2.123 121.894 119.914 -0.238 0.000 2.343 127 V HA -0.219 3.899 4.120 -0.004 0.000 0.247 127 V C 2.573 178.645 176.094 -0.037 0.000 1.051 127 V CA 1.851 64.030 62.300 -0.202 0.000 1.036 127 V CB -0.915 30.826 31.823 -0.137 0.000 0.654 127 V HN 0.276 nan 8.190 nan 0.000 0.451 128 A N 0.053 122.946 122.820 0.121 0.000 1.865 128 A HA -0.164 4.153 4.320 -0.004 0.000 0.217 128 A C 2.467 180.105 177.584 0.090 0.000 1.191 128 A CA 2.316 54.506 52.037 0.255 0.000 0.623 128 A CB -0.981 18.192 19.000 0.288 0.000 0.826 128 A HN 0.582 nan 8.150 nan 0.000 0.444 129 A N -0.142 122.672 122.820 -0.010 0.000 1.892 129 A HA 0.063 4.381 4.320 -0.004 0.000 0.218 129 A C 2.554 180.112 177.584 -0.043 0.000 1.188 129 A CA 2.605 54.641 52.037 -0.002 0.000 0.631 129 A CB -1.200 17.830 19.000 0.048 0.000 0.822 129 A HN 1.179 nan 8.150 nan 0.000 0.447 130 A N -0.776 121.861 122.820 -0.304 0.000 1.883 130 A HA -0.034 4.284 4.320 -0.004 0.000 0.217 130 A C 2.249 179.758 177.584 -0.124 0.000 1.186 130 A CA 1.934 53.722 52.037 -0.415 0.000 0.624 130 A CB -1.005 17.371 19.000 -1.039 0.000 0.822 130 A HN 0.452 nan 8.150 nan 0.000 0.444 131 V N 0.018 119.894 119.914 -0.063 0.000 2.427 131 V HA -0.225 3.892 4.120 -0.004 0.000 0.248 131 V C 2.535 178.652 176.094 0.038 0.000 1.051 131 V CA 1.829 64.126 62.300 -0.006 0.000 1.048 131 V CB -0.698 31.102 31.823 -0.039 0.000 0.666 131 V HN 0.554 nan 8.190 nan 0.000 0.456 132 L N -0.704 120.570 121.223 0.084 0.000 2.093 132 L HA -0.208 4.130 4.340 -0.004 0.000 0.208 132 L C 2.644 179.541 176.870 0.045 0.000 1.085 132 L CA 1.557 56.438 54.840 0.069 0.000 0.755 132 L CB -0.533 41.555 42.059 0.049 0.000 0.904 132 L HN 0.362 nan 8.230 nan 0.000 0.435 133 Q N -0.202 119.627 119.800 0.049 0.000 2.020 133 Q HA -0.132 4.206 4.340 -0.004 0.000 0.198 133 Q C 1.807 177.839 176.000 0.054 0.000 0.974 133 Q CA 1.462 57.302 55.803 0.061 0.000 0.829 133 Q CB -0.031 28.767 28.738 0.099 0.000 0.894 133 Q HN 0.475 nan 8.270 nan 0.000 0.433 134 N N -0.873 117.856 118.700 0.049 0.000 2.415 134 N HA 0.036 4.774 4.740 -0.004 0.000 0.176 134 N C 0.059 175.594 175.510 0.042 0.000 1.042 134 N CA 0.337 53.415 53.050 0.048 0.000 0.902 134 N CB 0.300 38.817 38.487 0.049 0.000 0.986 134 N HN 0.131 nan 8.380 nan 0.000 0.447 135 C N -0.495 118.822 119.300 0.029 0.000 2.505 135 C HA 0.786 5.244 4.460 -0.004 0.000 0.358 135 C C 1.295 176.302 174.990 0.029 0.000 1.226 135 C CA -1.338 57.698 59.018 0.029 0.000 1.900 135 C CB 1.008 28.736 27.740 -0.020 0.000 2.306 135 C HN 0.308 nan 8.230 nan 0.000 0.512 136 G N 0.578 109.431 108.800 0.087 0.000 2.569 136 G HA2 0.262 4.219 3.960 -0.004 0.000 0.249 136 G HA3 0.262 4.219 3.960 -0.004 0.000 0.249 136 G C 0.622 175.538 174.900 0.027 0.000 1.216 136 G CA -0.091 45.102 45.100 0.154 0.000 0.845 136 G HN 0.830 nan 8.290 nan 0.000 0.568 137 E N 0.395 120.643 120.200 0.080 0.000 2.463 137 E HA -0.167 4.181 4.350 -0.004 0.000 0.201 137 E C 1.765 178.381 176.600 0.026 0.000 1.045 137 E CA 0.877 57.299 56.400 0.037 0.000 0.872 137 E CB -0.197 29.534 29.700 0.051 0.000 0.797 137 E HN 0.841 nan 8.360 nan 0.000 0.538 138 H N -0.368 118.700 119.070 -0.004 0.000 2.535 138 H HA 0.092 4.646 4.556 -0.003 0.000 0.273 138 H C 0.564 175.868 175.328 -0.041 0.000 0.983 138 H CA 0.044 56.081 56.048 -0.018 0.000 1.238 138 H CB -0.334 29.415 29.762 -0.023 0.000 1.412 138 H HN -0.173 nan 8.280 nan 0.000 0.562 139 V N 3.718 123.230 119.914 -0.671 0.000 2.529 139 V HA 0.031 4.149 4.120 -0.004 0.000 0.292 139 V C 0.415 176.335 176.094 -0.291 0.000 1.028 139 V CA 0.008 61.984 62.300 -0.541 0.000 1.074 139 V CB 0.751 32.243 31.823 -0.552 0.000 0.958 139 V HN 0.233 nan 8.190 nan 0.000 0.481 140 K N 4.256 124.480 120.400 -0.293 0.000 2.110 140 K HA 0.543 4.861 4.320 -0.004 0.000 0.263 140 K C -0.905 175.439 176.600 -0.427 0.000 0.975 140 K CA -0.426 55.741 56.287 -0.200 0.000 0.895 140 K CB 1.438 33.858 32.500 -0.133 0.000 1.060 140 K HN 0.405 nan 8.250 nan 0.000 0.448 141 F N 2.354 122.073 119.950 -0.384 0.000 2.375 141 F HA 0.431 4.955 4.527 -0.004 0.000 0.361 141 F C 0.346 175.936 175.800 -0.350 0.000 1.117 141 F CA -0.623 56.959 58.000 -0.696 0.000 1.037 141 F CB 0.714 38.973 39.000 -1.235 0.000 1.192 141 F HN 0.164 nan 8.300 nan 0.000 0.452 142 I N 3.059 123.601 120.570 -0.047 0.000 2.362 142 I HA 0.799 4.966 4.170 -0.004 0.000 0.289 142 I C 0.278 176.657 176.117 0.437 0.000 0.994 142 I CA -0.377 61.019 61.300 0.160 0.000 1.158 142 I CB 1.591 39.579 38.000 -0.021 0.000 1.315 142 I HN 0.699 nan 8.210 nan 0.000 0.451 143 G N 6.373 115.442 108.800 0.447 0.000 2.523 143 G HA2 0.484 4.442 3.960 -0.004 0.000 0.291 143 G HA3 0.484 4.442 3.960 -0.004 0.000 0.291 143 G C -3.283 171.715 174.900 0.164 0.000 1.450 143 G CA -0.864 44.444 45.100 0.348 0.000 0.790 143 G HN 0.243 nan 8.290 nan 0.000 0.496 144 P HA 0.081 nan 4.420 nan 0.000 0.271 144 P C 0.412 177.683 177.300 -0.048 0.000 1.244 144 P CA -0.028 63.055 63.100 -0.028 0.000 0.793 144 P CB 1.081 32.727 31.700 -0.090 0.000 0.984 145 Q N 1.829 121.595 119.800 -0.055 0.000 2.096 145 Q HA -0.228 4.110 4.340 -0.004 0.000 0.208 145 Q C 2.153 178.087 176.000 -0.110 0.000 0.993 145 Q CA 2.906 58.672 55.803 -0.061 0.000 0.862 145 Q CB -1.460 27.242 28.738 -0.059 0.000 0.915 145 Q HN 0.546 nan 8.270 nan 0.000 0.416 146 A N -0.986 121.747 122.820 -0.146 0.000 1.972 146 A HA -0.201 4.117 4.320 -0.004 0.000 0.219 146 A C 2.402 179.808 177.584 -0.297 0.000 1.169 146 A CA 1.534 53.452 52.037 -0.199 0.000 0.635 146 A CB -0.999 17.884 19.000 -0.195 0.000 0.810 146 A HN 0.606 nan 8.150 nan 0.000 0.446 147 C N -1.642 117.458 119.300 -0.333 0.000 2.489 147 C HA -0.021 4.437 4.460 -0.004 0.000 0.279 147 C C 2.699 177.334 174.990 -0.590 0.000 1.266 147 C CA 0.835 59.486 59.018 -0.610 0.000 1.707 147 C CB -1.186 26.171 27.740 -0.638 0.000 2.059 147 C HN 0.453 nan 8.230 nan 0.000 0.481 148 V N 1.736 121.552 119.914 -0.163 0.000 2.324 148 V HA -0.251 3.866 4.120 -0.004 0.000 0.250 148 V C 2.056 178.126 176.094 -0.040 0.000 1.060 148 V CA 2.378 64.747 62.300 0.115 0.000 1.042 148 V CB -0.752 31.158 31.823 0.146 0.000 0.650 148 V HN 0.507 nan 8.190 nan 0.000 0.450 149 D N -0.429 119.881 120.400 -0.150 0.000 2.144 149 D HA -0.146 4.492 4.640 -0.004 0.000 0.199 149 D C 1.907 178.023 176.300 -0.307 0.000 0.984 149 D CA 1.024 54.916 54.000 -0.181 0.000 0.834 149 D CB -0.274 40.423 40.800 -0.172 0.000 0.955 149 D HN 0.344 nan 8.370 nan 0.000 0.465 150 L N -0.061 120.859 121.223 -0.504 0.000 2.056 150 L HA -0.079 4.259 4.340 -0.004 0.000 0.207 150 L C 1.995 178.267 176.870 -0.996 0.000 1.078 150 L CA 1.283 55.587 54.840 -0.894 0.000 0.749 150 L CB -0.470 40.946 42.059 -1.071 0.000 0.901 150 L HN 0.090 nan 8.230 nan 0.000 0.433 151 W N -0.190 120.788 121.300 -0.536 0.000 2.354 151 W HA -0.174 4.485 4.660 -0.002 0.000 0.315 151 W C 2.475 178.873 176.519 -0.201 0.000 1.206 151 W CA 1.183 58.366 57.345 -0.270 0.000 1.290 151 W CB -1.133 28.208 29.460 -0.199 0.000 1.152 151 W HN 0.183 nan 8.180 nan 0.000 0.489 152 L N -0.074 121.165 121.223 0.027 0.000 2.013 152 L HA -0.180 4.158 4.340 -0.004 0.000 0.212 152 L C 2.646 179.505 176.870 -0.019 0.000 1.073 152 L CA 1.812 56.647 54.840 -0.010 0.000 0.753 152 L CB -1.585 40.458 42.059 -0.027 0.000 0.890 152 L HN 0.028 nan 8.230 nan 0.000 0.432 153 G N -1.462 107.277 108.800 -0.102 0.000 2.498 153 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.219 153 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.219 153 G C 1.079 176.027 174.900 0.081 0.000 1.119 153 G CA 0.055 45.112 45.100 -0.072 0.000 0.766 153 G HN 0.336 nan 8.290 nan 0.000 0.552 154 W N -0.466 120.845 121.300 0.018 0.000 2.863 154 W HA 0.348 5.005 4.660 -0.004 0.000 0.258 154 W C 1.763 178.283 176.519 0.002 0.000 1.298 154 W CA 0.420 57.779 57.345 0.022 0.000 1.451 154 W CB -0.125 29.368 29.460 0.056 0.000 1.107 154 W HN 0.371 nan 8.180 nan 0.000 0.641 155 G N -0.824 108.088 108.800 0.187 0.000 2.227 155 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.168 155 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.168 155 G C -0.166 174.741 174.900 0.012 0.000 1.006 155 G CA -0.285 44.864 45.100 0.083 0.000 0.684 155 G HN -0.078 nan 8.290 nan 0.000 0.489 156 V N 2.630 122.531 119.914 -0.022 0.000 2.540 156 V HA 0.311 4.429 4.120 -0.004 0.000 0.297 156 V C -1.371 174.644 176.094 -0.131 0.000 1.024 156 V CA -0.669 61.508 62.300 -0.206 0.000 1.105 156 V CB 0.819 32.346 31.823 -0.494 0.000 0.938 156 V HN 0.175 nan 8.190 nan 0.000 0.482 157 P HA 0.093 nan 4.420 nan 0.000 0.268 157 P C 0.493 177.760 177.300 -0.055 0.000 1.205 157 P CA -0.145 62.919 63.100 -0.059 0.000 0.771 157 P CB 0.616 32.292 31.700 -0.039 0.000 0.858 158 Q N 3.729 123.514 119.800 -0.026 0.000 2.152 158 Q HA -0.259 4.079 4.340 -0.004 0.000 0.206 158 Q C 1.690 177.689 176.000 -0.002 0.000 0.985 158 Q CA 2.259 58.056 55.803 -0.010 0.000 0.863 158 Q CB -0.600 28.136 28.738 -0.003 0.000 0.904 158 Q HN 0.624 nan 8.270 nan 0.000 0.422 159 E N -0.962 119.236 120.200 -0.003 0.000 2.267 159 E HA -0.219 4.129 4.350 -0.004 0.000 0.197 159 E C 1.507 178.114 176.600 0.011 0.000 0.998 159 E CA 0.897 57.300 56.400 0.005 0.000 0.830 159 E CB -0.130 29.573 29.700 0.005 0.000 0.751 159 E HN 0.221 nan 8.360 nan 0.000 0.491 160 R N 0.395 120.900 120.500 0.008 0.000 2.210 160 R HA 0.148 4.485 4.340 -0.004 0.000 0.203 160 R C 0.553 176.894 176.300 0.068 0.000 1.010 160 R CA 0.231 56.358 56.100 0.045 0.000 1.008 160 R CB -0.433 29.907 30.300 0.066 0.000 0.923 160 R HN 0.180 nan 8.270 nan 0.000 0.469 161 C N 1.971 121.294 119.300 0.039 0.000 2.452 161 C HA 0.528 4.986 4.460 -0.004 0.000 0.379 161 C C 0.678 175.713 174.990 0.076 0.000 1.275 161 C CA -0.711 58.353 59.018 0.077 0.000 2.056 161 C CB 0.165 27.963 27.740 0.097 0.000 2.506 161 C HN 0.232 nan 8.230 nan 0.000 0.560 162 I N 2.830 123.459 120.570 0.098 0.000 2.447 162 I HA 0.259 4.426 4.170 -0.004 0.000 0.287 162 I C -0.421 175.765 176.117 0.115 0.000 1.023 162 I CA -0.439 60.908 61.300 0.078 0.000 1.083 162 I CB 1.422 39.449 38.000 0.044 0.000 1.245 162 I HN 0.297 nan 8.210 nan 0.000 0.434 163 V N 5.748 125.713 119.914 0.085 0.000 2.439 163 V HA 0.279 4.397 4.120 -0.004 0.000 0.271 163 V C 0.801 176.935 176.094 0.067 0.000 1.040 163 V CA -0.322 62.024 62.300 0.077 0.000 1.002 163 V CB 1.003 32.850 31.823 0.040 0.000 1.000 163 V HN 0.824 nan 8.190 nan 0.000 0.477 164 A N 6.679 129.551 122.820 0.086 0.000 2.320 164 A HA 0.622 4.940 4.320 -0.004 0.000 0.287 164 A C 0.091 177.686 177.584 0.019 0.000 1.181 164 A CA -0.482 51.603 52.037 0.080 0.000 0.831 164 A CB 0.250 19.351 19.000 0.167 0.000 1.102 164 A HN 0.850 nan 8.150 nan 0.000 0.513 165 K N 1.863 122.266 120.400 0.005 0.000 2.316 165 K HA 0.499 4.817 4.320 -0.004 0.000 0.251 165 K C -0.875 175.707 176.600 -0.029 0.000 0.934 165 K CA -0.925 55.349 56.287 -0.021 0.000 0.802 165 K CB 2.341 34.834 32.500 -0.012 0.000 1.171 165 K HN 0.399 nan 8.250 nan 0.000 0.426 166 V N 2.268 122.153 119.914 -0.049 0.000 2.584 166 V HA 0.024 4.142 4.120 -0.004 0.000 0.303 166 V C 1.391 177.484 176.094 -0.003 0.000 1.035 166 V CA 1.987 64.262 62.300 -0.042 0.000 1.172 166 V CB 0.094 31.892 31.823 -0.041 0.000 0.896 166 V HN 1.180 nan 8.190 nan 0.000 0.486 167 G N 3.724 112.530 108.800 0.009 0.000 2.232 167 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.226 167 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.226 167 G C -0.049 174.865 174.900 0.023 0.000 0.996 167 G CA -0.016 45.106 45.100 0.036 0.000 0.626 167 G HN 0.668 nan 8.290 nan 0.000 0.509 168 D N 0.228 120.633 120.400 0.009 0.000 2.382 168 D HA 0.482 5.120 4.640 -0.004 0.000 0.240 168 D C 0.342 176.644 176.300 0.002 0.000 1.146 168 D CA 0.360 54.366 54.000 0.010 0.000 0.897 168 D CB 1.759 42.568 40.800 0.015 0.000 1.197 168 D HN 0.286 nan 8.370 nan 0.000 0.432 169 V N 2.641 122.555 119.914 0.001 0.000 2.447 169 V HA 0.295 4.413 4.120 -0.004 0.000 0.292 169 V C -0.129 175.957 176.094 -0.015 0.000 1.021 169 V CA -0.728 61.564 62.300 -0.014 0.000 0.850 169 V CB 1.233 33.050 31.823 -0.010 0.000 1.005 169 V HN 0.288 nan 8.190 nan 0.000 0.426 170 L N 3.370 124.578 121.223 -0.025 0.000 2.317 170 L HA 0.704 5.042 4.340 -0.004 0.000 0.281 170 L C -0.244 176.599 176.870 -0.047 0.000 1.024 170 L CA -0.631 54.191 54.840 -0.031 0.000 0.810 170 L CB 2.000 44.038 42.059 -0.035 0.000 1.240 170 L HN 0.568 nan 8.230 nan 0.000 0.427 171 E N 3.693 123.870 120.200 -0.039 0.000 2.151 171 E HA 0.534 4.882 4.350 -0.004 0.000 0.275 171 E C -1.282 175.291 176.600 -0.046 0.000 0.936 171 E CA -0.350 56.025 56.400 -0.042 0.000 0.777 171 E CB 1.031 30.714 29.700 -0.028 0.000 1.108 171 E HN 0.312 nan 8.360 nan 0.000 0.401 172 I N 4.947 125.483 120.570 -0.057 0.000 2.500 172 I HA 0.404 4.572 4.170 -0.004 0.000 0.286 172 I C 1.041 177.129 176.117 -0.049 0.000 1.063 172 I CA -0.071 61.194 61.300 -0.057 0.000 1.062 172 I CB 0.630 38.578 38.000 -0.088 0.000 1.223 172 I HN 0.823 nan 8.210 nan 0.000 0.435 173 G N 6.937 115.717 108.800 -0.032 0.000 2.651 173 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.315 173 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.315 173 G C 0.454 175.339 174.900 -0.025 0.000 1.258 173 G CA 0.814 45.900 45.100 -0.025 0.000 1.002 173 G HN 0.776 nan 8.290 nan 0.000 0.551 174 D N 0.554 120.941 120.400 -0.021 0.000 2.358 174 D HA 0.320 4.958 4.640 -0.004 0.000 0.224 174 D C 0.666 176.944 176.300 -0.037 0.000 1.123 174 D CA 0.297 54.285 54.000 -0.020 0.000 0.833 174 D CB 0.063 40.859 40.800 -0.006 0.000 0.946 174 D HN 0.467 nan 8.370 nan 0.000 0.505 175 V N 0.124 120.006 119.914 -0.054 0.000 2.667 175 V HA 0.354 4.472 4.120 -0.004 0.000 0.308 175 V C -0.109 175.935 176.094 -0.083 0.000 1.048 175 V CA -1.076 61.174 62.300 -0.083 0.000 0.928 175 V CB 2.308 34.069 31.823 -0.104 0.000 1.004 175 V HN 0.004 nan 8.190 nan 0.000 0.444 176 K N 3.457 123.800 120.400 -0.096 0.000 2.323 176 K HA 0.650 4.968 4.320 -0.004 0.000 0.259 176 K C -1.384 175.150 176.600 -0.110 0.000 0.947 176 K CA -0.546 55.689 56.287 -0.088 0.000 0.819 176 K CB 1.245 33.702 32.500 -0.072 0.000 1.109 176 K HN 0.631 nan 8.250 nan 0.000 0.429 177 I N 5.241 125.751 120.570 -0.100 0.000 2.330 177 I HA 0.317 4.485 4.170 -0.004 0.000 0.286 177 I C -0.078 176.004 176.117 -0.057 0.000 1.025 177 I CA -0.702 60.538 61.300 -0.099 0.000 1.197 177 I CB 1.283 39.200 38.000 -0.138 0.000 1.358 177 I HN 0.407 nan 8.210 nan 0.000 0.467 178 R N 5.272 125.721 120.500 -0.085 0.000 2.221 178 R HA 0.492 4.830 4.340 -0.004 0.000 0.327 178 R C -0.798 175.464 176.300 -0.063 0.000 1.033 178 R CA -0.713 55.316 56.100 -0.120 0.000 0.887 178 R CB 1.665 31.785 30.300 -0.299 0.000 1.057 178 R HN 0.334 nan 8.270 nan 0.000 0.455 179 V N 6.038 125.932 119.914 -0.033 0.000 2.432 179 V HA 0.305 4.423 4.120 -0.004 0.000 0.271 179 V C 0.341 176.342 176.094 -0.155 0.000 1.046 179 V CA -0.252 62.006 62.300 -0.070 0.000 0.945 179 V CB 0.771 32.585 31.823 -0.015 0.000 0.992 179 V HN 0.583 nan 8.190 nan 0.000 0.471 180 L N 2.867 123.934 121.223 -0.261 0.000 2.283 180 L HA 0.597 4.934 4.340 -0.004 0.000 0.259 180 L C -0.437 176.313 176.870 -0.200 0.000 1.027 180 L CA -1.157 53.541 54.840 -0.237 0.000 0.828 180 L CB 2.065 43.852 42.059 -0.453 0.000 1.380 180 L HN 0.515 nan 8.230 nan 0.000 0.425 181 D N 0.286 120.677 120.400 -0.014 0.000 2.443 181 D HA 0.193 4.830 4.640 -0.004 0.000 0.239 181 D C -0.192 175.753 176.300 -0.591 0.000 1.136 181 D CA 0.387 54.270 54.000 -0.195 0.000 0.879 181 D CB 0.859 41.604 40.800 -0.092 0.000 1.195 181 D HN 0.321 nan 8.370 nan 0.000 0.443 182 S N 0.795 116.079 115.700 -0.694 0.000 2.651 182 S HA 0.543 5.011 4.470 -0.004 0.000 0.291 182 S C -0.641 173.335 174.600 -1.041 0.000 1.141 182 S CA -0.818 56.904 58.200 -0.797 0.000 1.027 182 S CB 0.371 63.299 63.200 -0.453 0.000 1.043 182 S HN 0.442 nan 8.310 nan 0.000 0.530 183 F N 0.767 120.643 119.950 -0.123 0.000 2.835 183 F HA 0.305 4.830 4.527 -0.004 0.000 0.342 183 F C 0.316 176.027 175.800 -0.148 0.000 1.202 183 F CA -0.818 57.078 58.000 -0.173 0.000 1.240 183 F CB 0.541 39.381 39.000 -0.266 0.000 1.005 183 F HN 0.423 nan 8.300 nan 0.000 0.507 184 D N 1.790 122.117 120.400 -0.121 0.000 2.470 184 D HA 0.091 4.729 4.640 -0.004 0.000 0.226 184 D C 1.441 177.574 176.300 -0.279 0.000 1.196 184 D CA 0.187 54.096 54.000 -0.151 0.000 0.979 184 D CB 0.450 41.086 40.800 -0.273 0.000 1.059 184 D HN 0.289 nan 8.370 nan 0.000 0.515 185 R N 1.080 121.223 120.500 -0.595 0.000 2.105 185 R HA -0.104 4.234 4.340 -0.004 0.000 0.239 185 R C 1.732 177.862 176.300 -0.282 0.000 1.135 185 R CA 1.452 57.261 56.100 -0.485 0.000 0.967 185 R CB -0.127 29.816 30.300 -0.595 0.000 0.861 185 R HN 0.362 nan 8.270 nan 0.000 0.442 186 T N 0.894 115.324 114.554 -0.207 0.000 2.788 186 T HA -0.134 4.214 4.350 -0.004 0.000 0.268 186 T C 1.956 176.720 174.700 0.107 0.000 1.044 186 T CA 1.328 63.461 62.100 0.056 0.000 1.139 186 T CB -0.195 68.792 68.868 0.198 0.000 0.867 186 T HN 0.378 nan 8.240 nan 0.000 0.454 187 A N 1.384 124.240 122.820 0.060 0.000 1.972 187 A HA 0.007 4.325 4.320 -0.004 0.000 0.219 187 A C 2.270 179.789 177.584 -0.108 0.000 1.169 187 A CA 1.101 53.071 52.037 -0.110 0.000 0.635 187 A CB -0.847 17.982 19.000 -0.286 0.000 0.810 187 A HN 0.498 nan 8.150 nan 0.000 0.446 188 L N -0.276 120.885 121.223 -0.104 0.000 2.131 188 L HA -0.137 4.201 4.340 -0.004 0.000 0.210 188 L C 2.057 178.883 176.870 -0.073 0.000 1.092 188 L CA 1.502 56.284 54.840 -0.096 0.000 0.759 188 L CB -0.347 41.654 42.059 -0.097 0.000 0.903 188 L HN 0.475 nan 8.230 nan 0.000 0.435 189 V N -5.986 113.895 119.914 -0.054 0.000 3.376 189 V HA 0.148 4.266 4.120 -0.004 0.000 0.313 189 V C 0.728 176.795 176.094 -0.045 0.000 1.393 189 V CA -0.204 62.064 62.300 -0.052 0.000 1.125 189 V CB -0.094 31.699 31.823 -0.050 0.000 1.037 189 V HN 0.119 nan 8.190 nan 0.000 0.440 190 T N 4.267 118.806 114.554 -0.024 0.000 3.176 190 T HA 0.614 4.962 4.350 -0.004 0.000 0.301 190 T C -0.309 174.356 174.700 -0.058 0.000 1.115 190 T CA 0.273 62.362 62.100 -0.019 0.000 1.027 190 T CB -0.343 68.591 68.868 0.111 0.000 1.063 190 T HN 0.352 nan 8.240 nan 0.000 0.669 191 L N 3.609 124.793 121.223 -0.066 0.000 2.354 191 L HA 0.546 4.884 4.340 -0.004 0.000 0.269 191 L C -2.248 174.590 176.870 -0.054 0.000 1.005 191 L CA -2.884 51.919 54.840 -0.062 0.000 0.819 191 L CB 1.611 43.633 42.059 -0.061 0.000 1.311 191 L HN 0.192 nan 8.230 nan 0.000 0.423 192 P HA 0.048 nan 4.420 nan 0.000 0.268 192 P C -0.992 176.294 177.300 -0.023 0.000 1.208 192 P CA -0.319 62.762 63.100 -0.032 0.000 0.777 192 P CB 0.320 32.002 31.700 -0.030 0.000 0.875 193 K N 1.295 121.689 120.400 -0.011 0.000 2.561 193 K HA 0.197 4.515 4.320 -0.004 0.000 0.280 193 K C 1.395 177.992 176.600 -0.004 0.000 0.975 193 K CA 1.137 57.422 56.287 -0.003 0.000 1.024 193 K CB -0.613 31.891 32.500 0.007 0.000 0.883 193 K HN 0.824 nan 8.250 nan 0.000 0.496 194 G N 0.648 109.447 108.800 -0.001 0.000 2.184 194 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.264 194 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.264 194 G C -0.038 174.863 174.900 0.001 0.000 0.975 194 G CA 0.118 45.220 45.100 0.004 0.000 0.642 194 G HN 0.404 nan 8.290 nan 0.000 0.536 195 V N 1.229 121.137 119.914 -0.010 0.000 2.370 195 V HA 0.658 4.776 4.120 -0.004 0.000 0.283 195 V C 0.871 176.952 176.094 -0.021 0.000 1.023 195 V CA 0.012 62.303 62.300 -0.014 0.000 0.857 195 V CB 1.616 33.424 31.823 -0.025 0.000 0.985 195 V HN 0.502 nan 8.190 nan 0.000 0.443 196 S N 3.294 118.994 115.700 -0.000 0.000 2.510 196 S HA 0.101 4.568 4.470 -0.004 0.000 0.279 196 S C 1.210 175.785 174.600 -0.042 0.000 1.284 196 S CA 0.006 58.208 58.200 0.003 0.000 1.059 196 S CB 0.683 63.943 63.200 0.101 0.000 0.901 196 S HN 1.001 nan 8.310 nan 0.000 0.491 197 S N 4.417 120.031 115.700 -0.144 0.000 2.577 197 S HA 0.154 4.622 4.470 -0.004 0.000 0.219 197 S C 0.859 175.375 174.600 -0.140 0.000 0.962 197 S CA -0.280 57.831 58.200 -0.149 0.000 0.921 197 S CB -0.411 62.685 63.200 -0.172 0.000 0.789 197 S HN 0.837 nan 8.310 nan 0.000 0.497 198 Y N 1.864 122.159 120.300 -0.008 0.000 2.420 198 Y HA 0.141 4.689 4.550 -0.004 0.000 0.292 198 Y C 1.178 177.072 175.900 -0.010 0.000 1.119 198 Y CA 0.037 58.133 58.100 -0.007 0.000 1.229 198 Y CB -0.080 38.378 38.460 -0.005 0.000 1.026 198 Y HN 0.302 nan 8.280 nan 0.000 0.554 199 D N 1.165 121.647 120.400 0.136 0.000 2.382 199 D HA -0.024 4.613 4.640 -0.004 0.000 0.259 199 D C 0.587 176.908 176.300 0.034 0.000 1.224 199 D CA 0.310 54.352 54.000 0.070 0.000 0.894 199 D CB 0.798 41.626 40.800 0.046 0.000 1.127 199 D HN 0.127 nan 8.370 nan 0.000 0.487 200 K N 2.953 123.370 120.400 0.028 0.000 2.360 200 K HA -0.097 4.221 4.320 -0.004 0.000 0.201 200 K C 1.746 178.343 176.600 -0.005 0.000 1.046 200 K CA 0.863 57.156 56.287 0.010 0.000 0.945 200 K CB 0.061 32.567 32.500 0.010 0.000 0.750 200 K HN 0.512 nan 8.250 nan 0.000 0.464 201 A N 2.030 124.847 122.820 -0.005 0.000 2.019 201 A HA -0.127 4.191 4.320 -0.004 0.000 0.219 201 A C 2.082 179.650 177.584 -0.025 0.000 1.164 201 A CA 1.087 53.115 52.037 -0.015 0.000 0.644 201 A CB -0.765 18.227 19.000 -0.012 0.000 0.805 201 A HN 0.506 nan 8.150 nan 0.000 0.449 202 I N -2.885 117.670 120.570 -0.026 0.000 2.700 202 I HA -0.141 4.027 4.170 -0.004 0.000 0.261 202 I C 1.591 177.679 176.117 -0.049 0.000 1.219 202 I CA 1.102 62.378 61.300 -0.040 0.000 1.463 202 I CB -0.321 37.655 38.000 -0.041 0.000 1.092 202 I HN 0.188 nan 8.210 nan 0.000 0.452 203 L N 0.937 122.135 121.223 -0.042 0.000 2.376 203 L HA -0.052 4.285 4.340 -0.004 0.000 0.219 203 L C 1.448 178.283 176.870 -0.058 0.000 1.133 203 L CA 0.718 55.529 54.840 -0.049 0.000 0.816 203 L CB -0.596 41.441 42.059 -0.038 0.000 0.933 203 L HN 0.268 nan 8.230 nan 0.000 0.449 204 D N -0.090 120.277 120.400 -0.054 0.000 2.340 204 D HA 0.012 4.650 4.640 -0.004 0.000 0.220 204 D C 1.884 178.141 176.300 -0.070 0.000 1.039 204 D CA 0.536 54.501 54.000 -0.059 0.000 0.866 204 D CB 0.395 41.166 40.800 -0.048 0.000 0.913 204 D HN 0.269 nan 8.370 nan 0.000 0.523 205 G N 0.658 109.413 108.800 -0.076 0.000 3.026 205 G HA2 -0.093 3.865 3.960 -0.004 0.000 0.208 205 G HA3 -0.093 3.865 3.960 -0.004 0.000 0.208 205 G C 1.405 176.240 174.900 -0.108 0.000 1.169 205 G CA -0.088 44.961 45.100 -0.086 0.000 0.788 205 G HN 0.069 nan 8.290 nan 0.000 0.533 206 M N 1.011 120.540 119.600 -0.118 0.000 2.067 206 M HA -0.035 4.443 4.480 -0.004 0.000 0.260 206 M C 1.825 178.032 176.300 -0.155 0.000 1.069 206 M CA 1.656 56.867 55.300 -0.150 0.000 1.117 206 M CB -0.184 32.317 32.600 -0.164 0.000 1.334 206 M HN 0.054 nan 8.290 nan 0.000 0.407 207 D N -0.152 120.166 120.400 -0.137 0.000 2.221 207 D HA -0.206 4.432 4.640 -0.004 0.000 0.204 207 D C 1.822 178.055 176.300 -0.113 0.000 0.982 207 D CA 1.333 55.256 54.000 -0.128 0.000 0.857 207 D CB -0.359 40.380 40.800 -0.101 0.000 0.934 207 D HN 0.638 nan 8.370 nan 0.000 0.475 208 E N 0.131 120.267 120.200 -0.106 0.000 2.358 208 E HA -0.079 4.269 4.350 -0.004 0.000 0.195 208 E C 1.541 178.071 176.600 -0.116 0.000 1.010 208 E CA 0.355 56.696 56.400 -0.097 0.000 0.856 208 E CB 0.285 29.932 29.700 -0.087 0.000 0.795 208 E HN 0.317 nan 8.360 nan 0.000 0.504 209 R N -1.227 119.190 120.500 -0.137 0.000 2.541 209 R HA 0.451 4.789 4.340 -0.004 0.000 0.332 209 R C -0.366 175.839 176.300 -0.160 0.000 0.951 209 R CA 0.172 56.178 56.100 -0.157 0.000 1.136 209 R CB 1.055 31.251 30.300 -0.173 0.000 1.449 209 R HN 0.010 nan 8.270 nan 0.000 0.531 210 A N 1.136 123.851 122.820 -0.175 0.000 2.488 210 A HA 0.596 4.913 4.320 -0.004 0.000 0.295 210 A C -0.839 176.591 177.584 -0.256 0.000 1.045 210 A CA -0.427 51.491 52.037 -0.198 0.000 0.703 210 A CB 1.916 20.757 19.000 -0.264 0.000 1.271 210 A HN 0.270 nan 8.150 nan 0.000 0.400 211 V N -0.435 119.294 119.914 -0.308 0.000 3.160 211 V HA 0.708 4.825 4.120 -0.004 0.000 0.310 211 V C -0.604 175.169 176.094 -0.536 0.000 1.181 211 V CA -1.166 60.876 62.300 -0.431 0.000 1.047 211 V CB 1.844 33.369 31.823 -0.497 0.000 1.068 211 V HN 0.878 nan 8.190 nan 0.000 0.441 212 N N -0.059 118.305 118.700 -0.561 0.000 2.384 212 N HA 0.684 5.421 4.740 -0.004 0.000 0.301 212 N C -1.962 173.137 175.510 -0.686 0.000 1.133 212 N CA -0.579 52.141 53.050 -0.550 0.000 0.853 212 N CB 2.160 40.352 38.487 -0.492 0.000 1.241 212 N HN 0.745 nan 8.380 nan 0.000 0.502 213 Y N 0.812 120.918 120.300 -0.322 0.000 2.409 213 Y HA 0.426 4.974 4.550 -0.003 0.000 0.343 213 Y C -0.673 175.042 175.900 -0.308 0.000 0.973 213 Y CA -1.033 56.908 58.100 -0.266 0.000 1.064 213 Y CB 1.579 39.940 38.460 -0.164 0.000 1.207 213 Y HN 0.267 nan 8.280 nan 0.000 0.452 214 L N 5.354 126.521 121.223 -0.094 0.000 2.294 214 L HA 0.575 4.913 4.340 -0.004 0.000 0.283 214 L C -1.217 175.592 176.870 -0.102 0.000 1.015 214 L CA -0.561 54.227 54.840 -0.087 0.000 0.831 214 L CB 0.367 42.339 42.059 -0.145 0.000 1.217 214 L HN 0.526 nan 8.230 nan 0.000 0.420 215 I N 4.797 125.307 120.570 -0.100 0.000 2.304 215 I HA 0.297 4.464 4.170 -0.004 0.000 0.291 215 I C -0.086 175.896 176.117 -0.225 0.000 1.018 215 I CA -0.293 60.911 61.300 -0.160 0.000 1.260 215 I CB 0.924 38.824 38.000 -0.166 0.000 1.390 215 I HN 0.571 nan 8.210 nan 0.000 0.475 216 E N 5.159 125.241 120.200 -0.197 0.000 2.156 216 E HA 0.439 4.787 4.350 -0.004 0.000 0.279 216 E C -0.298 176.180 176.600 -0.203 0.000 0.965 216 E CA -0.574 55.710 56.400 -0.193 0.000 0.789 216 E CB 1.864 31.493 29.700 -0.118 0.000 1.098 216 E HN 0.648 nan 8.360 nan 0.000 0.397 217 T N -1.607 112.796 114.554 -0.252 0.000 2.888 217 T HA 0.210 4.558 4.350 -0.004 0.000 0.288 217 T C 1.050 175.705 174.700 -0.074 0.000 1.063 217 T CA -0.512 61.475 62.100 -0.188 0.000 1.010 217 T CB 1.384 70.069 68.868 -0.305 0.000 1.214 217 T HN 0.312 nan 8.240 nan 0.000 0.533 218 S N -0.763 114.932 115.700 -0.008 0.000 2.547 218 S HA 0.125 4.593 4.470 -0.004 0.000 0.235 218 S C 1.839 176.491 174.600 0.087 0.000 0.980 218 S CA 0.617 58.838 58.200 0.034 0.000 0.941 218 S CB -0.788 62.434 63.200 0.036 0.000 0.763 218 S HN 1.112 nan 8.310 nan 0.000 0.532 219 G N 0.061 108.957 108.800 0.159 0.000 2.986 219 G HA2 0.561 4.519 3.960 -0.004 0.000 0.213 219 G HA3 0.561 4.519 3.960 -0.004 0.000 0.213 219 G C 0.631 175.802 174.900 0.451 0.000 1.156 219 G CA 0.055 45.348 45.100 0.321 0.000 0.763 219 G HN 1.088 nan 8.290 nan 0.000 0.547 220 G N -0.609 108.333 108.800 0.236 0.000 2.316 220 G HA2 0.406 4.364 3.960 -0.004 0.000 0.349 220 G HA3 0.406 4.364 3.960 -0.004 0.000 0.349 220 G C -0.490 174.337 174.900 -0.122 0.000 1.274 220 G CA -0.017 45.202 45.100 0.199 0.000 1.018 220 G HN 1.212 nan 8.290 nan 0.000 0.486 221 S N -1.918 113.708 115.700 -0.124 0.000 2.566 221 S HA 0.839 5.307 4.470 -0.004 0.000 0.298 221 S C -0.858 173.637 174.600 -0.175 0.000 1.083 221 S CA -0.167 57.897 58.200 -0.227 0.000 0.978 221 S CB 2.097 65.232 63.200 -0.108 0.000 1.073 221 S HN 2.178 nan 8.310 nan 0.000 0.491 222 V N 2.587 122.403 119.914 -0.164 0.000 2.638 222 V HA 0.598 4.715 4.120 -0.004 0.000 0.306 222 V C -2.020 174.101 176.094 0.046 0.000 1.052 222 V CA -0.829 61.456 62.300 -0.026 0.000 0.885 222 V CB 1.708 33.578 31.823 0.078 0.000 0.999 222 V HN 0.987 nan 8.190 nan 0.000 0.424 223 Y N 6.741 126.997 120.300 -0.073 0.000 2.342 223 Y HA 0.515 5.063 4.550 -0.004 0.000 0.338 223 Y C -0.207 175.710 175.900 0.029 0.000 0.965 223 Y CA -0.383 57.708 58.100 -0.015 0.000 1.159 223 Y CB 0.673 39.106 38.460 -0.044 0.000 1.157 223 Y HN 0.817 nan 8.280 nan 0.000 0.486 224 H N 4.866 123.876 119.070 -0.101 0.000 2.597 224 H HA 0.201 4.755 4.556 -0.004 0.000 0.303 224 H C 0.195 175.499 175.328 -0.040 0.000 1.057 224 H CA 0.184 56.270 56.048 0.064 0.000 1.261 224 H CB 1.477 31.368 29.762 0.215 0.000 1.397 224 H HN 0.799 nan 8.280 nan 0.000 0.461 225 S N 2.825 118.622 115.700 0.161 0.000 2.634 225 S HA 0.188 4.655 4.470 -0.004 0.000 0.221 225 S C 1.354 176.134 174.600 0.300 0.000 0.952 225 S CA 0.186 58.522 58.200 0.226 0.000 0.930 225 S CB -0.089 63.366 63.200 0.425 0.000 0.780 225 S HN 0.976 nan 8.310 nan 0.000 0.498 226 G N 3.022 112.139 108.800 0.527 0.000 2.622 226 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.307 226 G HA3 -0.360 3.597 3.960 -0.004 0.000 0.307 226 G C -0.193 174.926 174.900 0.365 0.000 1.226 226 G CA 0.622 46.017 45.100 0.491 0.000 0.997 226 G HN 0.900 nan 8.290 nan 0.000 0.551 227 D N -0.204 120.272 120.400 0.128 0.000 3.010 227 D HA 0.491 5.129 4.640 -0.004 0.000 0.347 227 D C 0.405 176.803 176.300 0.163 0.000 1.340 227 D CA 0.220 54.344 54.000 0.207 0.000 0.858 227 D CB 0.039 41.007 40.800 0.281 0.000 1.111 227 D HN 0.407 nan 8.370 nan 0.000 0.482 228 S N 0.357 116.177 115.700 0.201 0.000 2.558 228 S HA 0.023 4.491 4.470 -0.004 0.000 0.287 228 S C 0.525 175.393 174.600 0.446 0.000 1.321 228 S CA -0.007 58.374 58.200 0.301 0.000 1.048 228 S CB 0.512 63.962 63.200 0.417 0.000 0.844 228 S HN 0.386 nan 8.310 nan 0.000 0.512 229 H N -0.170 119.029 119.070 0.215 0.000 2.344 229 H HA 0.168 4.722 4.556 -0.004 0.000 0.333 229 H C -0.444 175.049 175.328 0.275 0.000 1.607 229 H CA -0.507 55.675 56.048 0.223 0.000 1.455 229 H CB 0.325 30.177 29.762 0.151 0.000 1.716 229 H HN 0.600 nan 8.280 nan 0.000 0.646 230 Y N 0.736 121.215 120.300 0.299 0.000 2.359 230 Y HA 0.123 4.671 4.550 -0.004 0.000 0.330 230 Y C -0.110 175.768 175.900 -0.037 0.000 1.143 230 Y CA 0.107 58.344 58.100 0.228 0.000 1.318 230 Y CB 0.732 39.296 38.460 0.174 0.000 1.234 230 Y HN 0.294 nan 8.280 nan 0.000 0.522 231 S N 4.591 119.475 115.700 -1.360 0.000 2.548 231 S HA 0.297 4.765 4.470 -0.004 0.000 0.276 231 S C 0.228 174.111 174.600 -1.195 0.000 1.129 231 S CA -0.943 56.522 58.200 -1.224 0.000 0.931 231 S CB 0.844 63.031 63.200 -1.688 0.000 1.068 231 S HN 0.860 nan 8.310 nan 0.000 0.480 232 N N 2.047 120.441 118.700 -0.510 0.000 2.258 232 N HA -0.127 4.611 4.740 -0.004 0.000 0.187 232 N C 1.013 176.312 175.510 -0.352 0.000 1.012 232 N CA 1.289 54.197 53.050 -0.237 0.000 0.870 232 N CB -0.499 37.944 38.487 -0.072 0.000 0.977 232 N HN 0.743 nan 8.380 nan 0.000 0.434 233 Y N 0.447 120.320 120.300 -0.712 0.000 2.483 233 Y HA -0.150 4.397 4.550 -0.004 0.000 0.291 233 Y C 1.530 177.072 175.900 -0.597 0.000 1.143 233 Y CA 0.894 58.611 58.100 -0.638 0.000 1.289 233 Y CB -0.414 37.655 38.460 -0.652 0.000 0.983 233 Y HN 0.158 nan 8.280 nan 0.000 0.556 234 Y N -1.509 118.452 120.300 -0.565 0.000 2.315 234 Y HA -0.321 4.227 4.550 -0.004 0.000 0.288 234 Y C 2.483 178.211 175.900 -0.287 0.000 1.154 234 Y CA 0.499 58.401 58.100 -0.330 0.000 1.229 234 Y CB -0.330 37.943 38.460 -0.311 0.000 0.980 234 Y HN 0.201 nan 8.280 nan 0.000 0.540 235 A N -0.084 122.645 122.820 -0.152 0.000 2.015 235 A HA -0.190 4.128 4.320 -0.004 0.000 0.219 235 A C 2.052 179.515 177.584 -0.203 0.000 1.163 235 A CA 1.617 53.575 52.037 -0.133 0.000 0.646 235 A CB -0.387 18.555 19.000 -0.097 0.000 0.806 235 A HN 0.250 nan 8.150 nan 0.000 0.448 236 K N 0.149 120.301 120.400 -0.413 0.000 2.007 236 K HA -0.116 4.202 4.320 -0.004 0.000 0.206 236 K C 1.693 178.202 176.600 -0.153 0.000 1.047 236 K CA 1.999 58.009 56.287 -0.460 0.000 0.937 236 K CB -0.789 31.031 32.500 -1.135 0.000 0.718 236 K HN 0.729 nan 8.250 nan 0.000 0.438 237 H N -1.586 117.433 119.070 -0.084 0.000 2.352 237 H HA -0.076 4.478 4.556 -0.004 0.000 0.299 237 H C 1.850 177.217 175.328 0.065 0.000 1.097 237 H CA 0.787 56.923 56.048 0.147 0.000 1.311 237 H CB -0.066 29.893 29.762 0.329 0.000 1.377 237 H HN 0.454 nan 8.280 nan 0.000 0.504 238 G N 0.690 109.536 108.800 0.077 0.000 2.422 238 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.218 238 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.218 238 G C 1.512 176.399 174.900 -0.023 0.000 1.140 238 G CA 0.755 45.855 45.100 -0.001 0.000 0.775 238 G HN 0.327 nan 8.290 nan 0.000 0.545 239 N N 1.180 119.844 118.700 -0.060 0.000 2.142 239 N HA -0.052 4.686 4.740 -0.004 0.000 0.186 239 N C 1.592 177.022 175.510 -0.134 0.000 1.023 239 N CA 1.197 54.196 53.050 -0.085 0.000 0.852 239 N CB -0.231 38.194 38.487 -0.104 0.000 0.998 239 N HN 0.179 nan 8.380 nan 0.000 0.424 240 D N -0.950 119.316 120.400 -0.224 0.000 2.194 240 D HA 0.009 4.647 4.640 -0.004 0.000 0.204 240 D C -0.095 175.791 176.300 -0.690 0.000 0.964 240 D CA 0.890 54.575 54.000 -0.525 0.000 0.846 240 D CB 0.177 40.487 40.800 -0.817 0.000 0.962 240 D HN 0.307 nan 8.370 nan 0.000 0.490 241 Y N -0.108 120.209 120.300 0.029 0.000 2.545 241 Y HA 0.345 4.893 4.550 -0.003 0.000 0.348 241 Y C 0.147 176.051 175.900 0.008 0.000 1.002 241 Y CA -1.249 56.864 58.100 0.022 0.000 1.039 241 Y CB 1.339 39.820 38.460 0.035 0.000 1.271 241 Y HN -0.390 nan 8.280 nan 0.000 0.467 242 Q N 3.181 123.084 119.800 0.172 0.000 2.361 242 Q HA 0.373 4.710 4.340 -0.004 0.000 0.250 242 Q C -0.838 175.206 176.000 0.072 0.000 1.023 242 Q CA 0.061 55.919 55.803 0.091 0.000 0.915 242 Q CB 1.100 29.882 28.738 0.074 0.000 1.238 242 Q HN 0.587 nan 8.270 nan 0.000 0.451 243 I N 2.720 123.309 120.570 0.032 0.000 2.330 243 I HA 0.108 4.276 4.170 -0.004 0.000 0.289 243 I C 0.711 176.785 176.117 -0.071 0.000 1.001 243 I CA -0.386 60.903 61.300 -0.018 0.000 1.193 243 I CB 1.173 39.133 38.000 -0.067 0.000 1.345 243 I HN 0.405 nan 8.210 nan 0.000 0.461 244 D N 4.618 124.949 120.400 -0.115 0.000 2.144 244 D HA 0.042 4.680 4.640 -0.004 0.000 0.207 244 D C 0.464 176.562 176.300 -0.336 0.000 0.970 244 D CA 1.445 55.310 54.000 -0.224 0.000 0.853 244 D CB 0.538 41.102 40.800 -0.394 0.000 1.007 244 D HN 0.178 nan 8.370 nan 0.000 0.469 245 V N 0.917 120.631 119.914 -0.332 0.000 2.448 245 V HA 0.629 4.746 4.120 -0.004 0.000 0.295 245 V C -0.303 175.648 176.094 -0.239 0.000 1.025 245 V CA -0.965 61.136 62.300 -0.331 0.000 0.859 245 V CB 1.618 33.237 31.823 -0.340 0.000 0.988 245 V HN 0.129 nan 8.190 nan 0.000 0.431 246 A N 6.043 128.680 122.820 -0.306 0.000 2.303 246 A HA 0.875 5.193 4.320 -0.004 0.000 0.320 246 A C -0.832 176.522 177.584 -0.384 0.000 1.192 246 A CA -0.517 51.361 52.037 -0.265 0.000 0.821 246 A CB 0.736 19.526 19.000 -0.350 0.000 1.188 246 A HN 0.820 nan 8.150 nan 0.000 0.492 247 L N 3.647 124.630 121.223 -0.400 0.000 2.280 247 L HA 0.523 4.861 4.340 -0.004 0.000 0.287 247 L C -0.889 175.606 176.870 -0.626 0.000 1.023 247 L CA -0.144 54.178 54.840 -0.864 0.000 0.819 247 L CB 0.869 42.170 42.059 -1.263 0.000 1.212 247 L HN 0.568 nan 8.230 nan 0.000 0.420 248 L N 2.061 123.024 121.223 -0.434 0.000 2.386 248 L HA 0.480 4.818 4.340 -0.004 0.000 0.271 248 L C -0.005 177.073 176.870 0.346 0.000 0.993 248 L CA -0.501 54.357 54.840 0.031 0.000 0.819 248 L CB 2.280 44.294 42.059 -0.074 0.000 1.294 248 L HN 0.479 nan 8.230 nan 0.000 0.414 249 S N 1.419 117.421 115.700 0.503 0.000 2.528 249 S HA 0.408 4.876 4.470 -0.004 0.000 0.277 249 S C -0.957 173.867 174.600 0.373 0.000 1.297 249 S CA -0.119 58.380 58.200 0.499 0.000 1.052 249 S CB 0.472 63.887 63.200 0.358 0.000 0.917 249 S HN 0.398 nan 8.310 nan 0.000 0.492 250 Y N 1.286 121.723 120.300 0.228 0.000 2.576 250 Y HA 0.739 5.287 4.550 -0.004 0.000 0.346 250 Y C -0.010 176.013 175.900 0.205 0.000 1.018 250 Y CA -0.316 57.878 58.100 0.156 0.000 1.050 250 Y CB 1.680 40.187 38.460 0.078 0.000 1.280 250 Y HN 0.803 nan 8.280 nan 0.000 0.474 251 G N 2.647 111.161 108.800 -0.476 0.000 2.356 251 G HA2 0.338 4.296 3.960 -0.004 0.000 0.294 251 G HA3 0.338 4.296 3.960 -0.004 0.000 0.294 251 G C -2.083 172.707 174.900 -0.183 0.000 1.423 251 G CA -1.072 43.907 45.100 -0.201 0.000 0.806 251 G HN 0.559 nan 8.290 nan 0.000 0.527 252 E N 0.944 121.170 120.200 0.043 0.000 2.044 252 E HA 0.288 4.636 4.350 -0.004 0.000 0.282 252 E C 0.077 176.615 176.600 -0.103 0.000 1.031 252 E CA -0.555 55.823 56.400 -0.036 0.000 0.824 252 E CB 0.108 29.788 29.700 -0.033 0.000 1.076 252 E HN 0.345 nan 8.360 nan 0.000 0.395 253 N N 5.897 124.558 118.700 -0.064 0.000 2.468 253 N HA 0.106 4.843 4.740 -0.004 0.000 0.265 253 N C -2.190 173.166 175.510 -0.256 0.000 1.199 253 N CA -0.873 52.087 53.050 -0.150 0.000 0.928 253 N CB 0.533 39.021 38.487 0.002 0.000 1.059 253 N HN 0.391 nan 8.380 nan 0.000 0.467 254 P HA 0.018 nan 4.420 nan 0.000 0.270 254 P C 0.179 177.396 177.300 -0.138 0.000 1.227 254 P CA -0.231 62.708 63.100 -0.269 0.000 0.788 254 P CB 0.678 32.199 31.700 -0.299 0.000 0.926 255 R N 1.102 121.546 120.500 -0.094 0.000 2.484 255 R HA 0.259 4.596 4.340 -0.004 0.000 0.293 255 R C 0.966 177.243 176.300 -0.038 0.000 1.023 255 R CA 1.081 57.150 56.100 -0.051 0.000 1.037 255 R CB -1.045 29.232 30.300 -0.039 0.000 0.951 255 R HN 0.810 nan 8.270 nan 0.000 0.418 256 G N 2.270 111.060 108.800 -0.018 0.000 2.159 256 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.256 256 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.256 256 G C -0.340 174.564 174.900 0.008 0.000 0.977 256 G CA 0.134 45.233 45.100 -0.002 0.000 0.652 256 G HN 0.535 nan 8.290 nan 0.000 0.531 257 V N 0.176 120.091 119.914 0.001 0.000 2.769 257 V HA 0.819 4.937 4.120 -0.004 0.000 0.312 257 V C 0.014 176.142 176.094 0.058 0.000 1.061 257 V CA -0.188 62.131 62.300 0.032 0.000 0.931 257 V CB 2.264 34.092 31.823 0.008 0.000 1.010 257 V HN 0.263 nan 8.190 nan 0.000 0.433 258 T N 2.343 116.959 114.554 0.104 0.000 2.930 258 T HA 0.340 4.688 4.350 -0.004 0.000 0.313 258 T C -0.086 174.690 174.700 0.125 0.000 1.019 258 T CA -0.188 61.977 62.100 0.108 0.000 1.004 258 T CB 1.181 70.125 68.868 0.127 0.000 0.987 258 T HN 0.879 nan 8.240 nan 0.000 0.456 259 D N 1.659 122.102 120.400 0.073 0.000 2.486 259 D HA 0.170 4.808 4.640 -0.004 0.000 0.243 259 D C 0.025 176.182 176.300 -0.239 0.000 1.146 259 D CA 0.244 54.238 54.000 -0.010 0.000 0.821 259 D CB 0.520 41.402 40.800 0.136 0.000 1.201 259 D HN 0.134 nan 8.370 nan 0.000 0.525 260 K N 0.446 120.754 120.400 -0.153 0.000 2.469 260 K HA 0.360 4.678 4.320 -0.004 0.000 0.254 260 K C -0.495 176.076 176.600 -0.047 0.000 0.939 260 K CA -0.646 55.562 56.287 -0.131 0.000 0.812 260 K CB 1.962 34.423 32.500 -0.065 0.000 1.301 260 K HN 0.044 nan 8.250 nan 0.000 0.433 261 M N 1.627 121.256 119.600 0.049 0.000 2.248 261 M HA 0.025 4.503 4.480 -0.004 0.000 0.337 261 M C 0.930 177.349 176.300 0.197 0.000 1.121 261 M CA 0.389 55.781 55.300 0.154 0.000 1.155 261 M CB 0.483 33.231 32.600 0.245 0.000 1.514 261 M HN 0.698 nan 8.290 nan 0.000 0.452 262 T N -0.593 114.069 114.554 0.181 0.000 2.816 262 T HA 0.198 4.546 4.350 -0.004 0.000 0.282 262 T C 1.066 175.964 174.700 0.331 0.000 0.993 262 T CA -0.835 61.394 62.100 0.215 0.000 0.994 262 T CB 0.973 69.921 68.868 0.134 0.000 1.025 262 T HN 0.654 nan 8.240 nan 0.000 0.529 263 S N 0.759 116.718 115.700 0.432 0.000 2.374 263 S HA -0.166 4.302 4.470 -0.004 0.000 0.227 263 S C 2.280 176.964 174.600 0.140 0.000 1.037 263 S CA 1.539 59.914 58.200 0.292 0.000 1.024 263 S CB -0.793 62.567 63.200 0.267 0.000 0.861 263 S HN 0.835 nan 8.310 nan 0.000 0.456 264 S N 1.311 117.092 115.700 0.134 0.000 2.348 264 S HA -0.162 4.305 4.470 -0.004 0.000 0.221 264 S C 1.534 176.156 174.600 0.036 0.000 1.033 264 S CA 1.413 59.667 58.200 0.090 0.000 1.010 264 S CB -0.572 62.667 63.200 0.065 0.000 0.891 264 S HN 0.390 nan 8.310 nan 0.000 0.442 265 D N 0.753 121.162 120.400 0.015 0.000 2.182 265 D HA -0.063 4.575 4.640 -0.004 0.000 0.201 265 D C 2.032 178.361 176.300 0.048 0.000 0.986 265 D CA 0.830 54.802 54.000 -0.047 0.000 0.847 265 D CB -0.516 40.289 40.800 0.008 0.000 0.942 265 D HN 0.287 nan 8.370 nan 0.000 0.467 266 V N 0.930 120.874 119.914 0.049 0.000 2.332 266 V HA -0.240 3.877 4.120 -0.004 0.000 0.248 266 V C 2.597 178.601 176.094 -0.151 0.000 1.055 266 V CA 1.245 63.515 62.300 -0.051 0.000 1.038 266 V CB -0.398 31.352 31.823 -0.121 0.000 0.651 266 V HN 0.223 nan 8.190 nan 0.000 0.450 267 L N -0.828 120.353 121.223 -0.070 0.000 2.056 267 L HA -0.130 4.208 4.340 -0.004 0.000 0.207 267 L C 2.744 179.532 176.870 -0.137 0.000 1.078 267 L CA 1.537 56.331 54.840 -0.075 0.000 0.749 267 L CB -0.563 41.607 42.059 0.186 0.000 0.901 267 L HN 0.203 nan 8.230 nan 0.000 0.433 268 R N -0.048 120.433 120.500 -0.032 0.000 2.120 268 R HA -0.106 4.232 4.340 -0.004 0.000 0.234 268 R C 2.398 178.752 176.300 0.090 0.000 1.123 268 R CA 1.227 57.331 56.100 0.008 0.000 0.975 268 R CB -0.419 29.779 30.300 -0.169 0.000 0.866 268 R HN 0.344 nan 8.270 nan 0.000 0.446 269 A N 1.082 123.963 122.820 0.102 0.000 1.929 269 A HA -0.019 4.298 4.320 -0.004 0.000 0.216 269 A C 2.326 179.666 177.584 -0.408 0.000 1.176 269 A CA 1.405 53.402 52.037 -0.067 0.000 0.628 269 A CB -0.463 18.390 19.000 -0.245 0.000 0.816 269 A HN 0.367 nan 8.150 nan 0.000 0.444 270 A N -0.175 122.292 122.820 -0.587 0.000 1.930 270 A HA -0.165 4.153 4.320 -0.004 0.000 0.217 270 A C 2.027 179.103 177.584 -0.847 0.000 1.175 270 A CA 1.756 53.204 52.037 -0.983 0.000 0.627 270 A CB -0.484 17.469 19.000 -1.745 0.000 0.815 270 A HN 0.674 nan 8.150 nan 0.000 0.443 271 E N -0.225 119.647 120.200 -0.547 0.000 2.072 271 E HA -0.127 4.221 4.350 -0.004 0.000 0.191 271 E C 2.084 178.660 176.600 -0.040 0.000 0.985 271 E CA 1.277 57.637 56.400 -0.067 0.000 0.801 271 E CB -0.091 29.708 29.700 0.165 0.000 0.750 271 E HN 0.519 nan 8.360 nan 0.000 0.452 272 S N 0.609 116.277 115.700 -0.054 0.000 2.368 272 S HA -0.074 4.393 4.470 -0.004 0.000 0.224 272 S C 1.871 176.415 174.600 -0.092 0.000 1.029 272 S CA 0.856 59.045 58.200 -0.018 0.000 0.988 272 S CB -0.140 63.102 63.200 0.071 0.000 0.838 272 S HN 0.287 nan 8.310 nan 0.000 0.462 273 L N 1.205 122.300 121.223 -0.213 0.000 2.465 273 L HA 0.008 4.346 4.340 -0.004 0.000 0.224 273 L C 0.609 177.373 176.870 -0.176 0.000 1.145 273 L CA 0.362 55.044 54.840 -0.264 0.000 0.834 273 L CB -0.566 41.197 42.059 -0.493 0.000 0.944 273 L HN 0.236 nan 8.230 nan 0.000 0.451 274 D N 0.081 120.401 120.400 -0.135 0.000 2.689 274 D HA -0.191 4.446 4.640 -0.004 0.000 0.237 274 D C 0.334 176.606 176.300 -0.046 0.000 1.148 274 D CA 0.600 54.576 54.000 -0.040 0.000 0.656 274 D CB -0.975 39.825 40.800 -0.001 0.000 1.050 274 D HN 0.498 nan 8.370 nan 0.000 0.426 275 C N -1.516 117.706 119.300 -0.131 0.000 2.470 275 C HA 0.549 5.006 4.460 -0.004 0.000 0.350 275 C C 1.802 176.795 174.990 0.003 0.000 1.341 275 C CA -0.576 58.369 59.018 -0.121 0.000 2.440 275 C CB 1.476 29.062 27.740 -0.257 0.000 2.295 275 C HN 0.373 nan 8.230 nan 0.000 0.645 276 Q N -0.056 119.743 119.800 -0.001 0.000 2.324 276 Q HA 0.268 4.606 4.340 -0.004 0.000 0.207 276 Q C 0.098 176.139 176.000 0.069 0.000 0.928 276 Q CA 0.941 56.797 55.803 0.089 0.000 0.890 276 Q CB 0.264 29.086 28.738 0.140 0.000 1.001 276 Q HN 0.699 nan 8.270 nan 0.000 0.517 277 V N 0.803 120.674 119.914 -0.071 0.000 2.638 277 V HA 0.406 4.523 4.120 -0.004 0.000 0.306 277 V C -0.808 175.096 176.094 -0.317 0.000 1.052 277 V CA -0.851 61.349 62.300 -0.167 0.000 0.885 277 V CB 2.415 34.120 31.823 -0.196 0.000 0.999 277 V HN -0.088 nan 8.190 nan 0.000 0.424 278 V N 5.938 125.630 119.914 -0.371 0.000 2.513 278 V HA 0.734 4.851 4.120 -0.004 0.000 0.299 278 V C -0.842 174.931 176.094 -0.535 0.000 1.035 278 V CA -0.216 61.798 62.300 -0.478 0.000 0.889 278 V CB 2.089 33.580 31.823 -0.553 0.000 0.988 278 V HN 0.653 nan 8.190 nan 0.000 0.440 279 V N 8.998 128.583 119.914 -0.548 0.000 2.398 279 V HA 0.427 4.544 4.120 -0.004 0.000 0.282 279 V C -2.370 173.417 176.094 -0.512 0.000 1.014 279 V CA -1.454 60.508 62.300 -0.562 0.000 0.838 279 V CB 1.846 33.292 31.823 -0.629 0.000 1.018 279 V HN 0.838 nan 8.190 nan 0.000 0.432 280 P HA 0.323 nan 4.420 nan 0.000 0.271 280 P C -1.008 176.279 177.300 -0.022 0.000 1.216 280 P CA 0.195 63.127 63.100 -0.281 0.000 0.776 280 P CB 0.922 32.323 31.700 -0.498 0.000 0.881 281 F N 0.406 120.376 119.950 0.034 0.000 2.824 281 F HA 0.515 5.039 4.527 -0.004 0.000 0.330 281 F C 0.917 177.028 175.800 0.519 0.000 1.175 281 F CA -1.612 56.442 58.000 0.090 0.000 0.974 281 F CB -0.460 38.262 39.000 -0.463 0.000 1.430 281 F HN 0.549 nan 8.300 nan 0.000 0.507 282 H N 0.201 119.514 119.070 0.406 0.000 3.882 282 H HA -0.196 4.358 4.556 -0.003 0.000 0.165 282 H C 1.201 176.690 175.328 0.268 0.000 0.896 282 H CA 1.886 58.036 56.048 0.171 0.000 1.243 282 H CB -1.515 28.287 29.762 0.066 0.000 0.958 282 H HN 0.919 nan 8.280 nan 0.000 0.400 283 H N 0.748 120.115 119.070 0.495 0.000 2.539 283 H HA 0.105 4.659 4.556 -0.004 0.000 0.267 283 H C 1.217 176.768 175.328 0.371 0.000 0.982 283 H CA 0.869 57.167 56.048 0.417 0.000 1.146 283 H CB 0.085 30.177 29.762 0.549 0.000 1.382 283 H HN 0.566 nan 8.280 nan 0.000 0.577 284 D N 0.441 120.888 120.400 0.080 0.000 2.355 284 D HA -0.061 4.577 4.640 -0.004 0.000 0.206 284 D C 1.817 178.063 176.300 -0.089 0.000 1.010 284 D CA -0.242 53.717 54.000 -0.068 0.000 0.875 284 D CB -0.257 40.355 40.800 -0.312 0.000 0.966 284 D HN 0.308 nan 8.370 nan 0.000 0.512 285 I N -0.388 120.102 120.570 -0.135 0.000 2.406 285 I HA 0.093 4.261 4.170 -0.004 0.000 0.249 285 I C -0.008 175.923 176.117 -0.310 0.000 1.122 285 I CA 0.445 61.509 61.300 -0.393 0.000 1.431 285 I CB 0.182 37.744 38.000 -0.729 0.000 1.087 285 I HN -0.048 nan 8.210 nan 0.000 0.424 286 W N -0.738 120.656 121.300 0.158 0.000 2.532 286 W HA 0.528 5.186 4.660 -0.003 0.000 0.321 286 W C 1.206 177.854 176.519 0.215 0.000 1.037 286 W CA -0.628 56.833 57.345 0.193 0.000 1.220 286 W CB 1.300 30.900 29.460 0.234 0.000 1.361 286 W HN -0.095 nan 8.180 nan 0.000 0.468 287 A N 2.545 125.641 122.820 0.461 0.000 1.917 287 A HA -0.298 4.019 4.320 -0.004 0.000 0.219 287 A C 1.890 179.621 177.584 0.246 0.000 1.182 287 A CA 2.239 54.447 52.037 0.285 0.000 0.633 287 A CB -0.538 18.593 19.000 0.218 0.000 0.819 287 A HN 0.747 nan 8.150 nan 0.000 0.448 288 N N -1.534 117.327 118.700 0.268 0.000 2.521 288 N HA 0.020 4.757 4.740 -0.004 0.000 0.188 288 N C 0.398 175.888 175.510 -0.034 0.000 1.146 288 N CA 0.530 53.635 53.050 0.091 0.000 0.893 288 N CB -0.426 38.062 38.487 0.003 0.000 0.975 288 N HN 0.466 nan 8.380 nan 0.000 0.451 289 F N 0.526 120.564 119.950 0.146 0.000 2.683 289 F HA 0.278 4.803 4.527 -0.004 0.000 0.306 289 F C 0.946 176.810 175.800 0.107 0.000 1.102 289 F CA -0.799 57.271 58.000 0.117 0.000 1.244 289 F CB 0.205 39.309 39.000 0.173 0.000 1.029 289 F HN -0.042 nan 8.300 nan 0.000 0.545 290 Q N 2.634 122.574 119.800 0.233 0.000 2.368 290 Q HA -0.054 4.284 4.340 -0.004 0.000 0.331 290 Q C -0.537 175.551 176.000 0.147 0.000 1.086 290 Q CA 0.742 56.657 55.803 0.186 0.000 1.031 290 Q CB 0.361 29.183 28.738 0.140 0.000 1.125 290 Q HN 0.657 nan 8.270 nan 0.000 0.389 291 N N 1.445 120.253 118.700 0.181 0.000 3.278 291 N HA 0.428 5.166 4.740 -0.004 0.000 0.307 291 N C -1.978 173.672 175.510 0.233 0.000 1.551 291 N CA -0.903 52.242 53.050 0.160 0.000 0.794 291 N CB 1.135 39.673 38.487 0.084 0.000 1.770 291 N HN 0.338 nan 8.380 nan 0.000 0.612 292 D N -0.881 119.685 120.400 0.277 0.000 2.421 292 D HA 0.380 5.017 4.640 -0.004 0.000 0.254 292 D C -2.043 174.452 176.300 0.325 0.000 1.238 292 D CA -2.202 51.951 54.000 0.255 0.000 0.919 292 D CB 1.569 42.468 40.800 0.164 0.000 1.152 292 D HN 0.309 nan 8.370 nan 0.000 0.552 293 P HA -0.128 nan 4.420 nan 0.000 0.220 293 P C 1.217 178.470 177.300 -0.078 0.000 1.148 293 P CA 0.569 63.741 63.100 0.119 0.000 0.803 293 P CB 0.428 32.227 31.700 0.165 0.000 0.782 294 R N 0.257 120.698 120.500 -0.099 0.000 2.200 294 R HA -0.138 4.200 4.340 -0.004 0.000 0.234 294 R C 2.253 178.549 176.300 -0.006 0.000 1.127 294 R CA 1.099 57.117 56.100 -0.137 0.000 0.989 294 R CB -0.471 29.787 30.300 -0.069 0.000 0.869 294 R HN 0.394 nan 8.270 nan 0.000 0.459 295 E N 0.595 120.838 120.200 0.072 0.000 2.085 295 E HA -0.206 4.142 4.350 -0.004 0.000 0.194 295 E C 1.954 178.627 176.600 0.122 0.000 0.994 295 E CA 1.225 57.695 56.400 0.117 0.000 0.801 295 E CB -0.139 29.672 29.700 0.184 0.000 0.743 295 E HN 0.357 nan 8.360 nan 0.000 0.453 296 I N 0.942 121.567 120.570 0.091 0.000 2.179 296 I HA -0.272 3.895 4.170 -0.004 0.000 0.242 296 I C 2.644 178.926 176.117 0.275 0.000 1.088 296 I CA 1.217 62.599 61.300 0.137 0.000 1.357 296 I CB -0.225 37.809 38.000 0.056 0.000 1.051 296 I HN 0.128 nan 8.210 nan 0.000 0.409 297 E N 0.781 121.136 120.200 0.259 0.000 2.072 297 E HA -0.177 4.171 4.350 -0.004 0.000 0.191 297 E C 2.322 179.114 176.600 0.319 0.000 0.985 297 E CA 1.306 57.894 56.400 0.314 0.000 0.801 297 E CB 0.194 29.927 29.700 0.056 0.000 0.750 297 E HN 0.261 nan 8.360 nan 0.000 0.452 298 V N 1.274 121.303 119.914 0.191 0.000 2.307 298 V HA -0.260 3.858 4.120 -0.004 0.000 0.245 298 V C 2.453 178.654 176.094 0.177 0.000 1.045 298 V CA 1.462 63.857 62.300 0.159 0.000 1.024 298 V CB -0.433 31.451 31.823 0.101 0.000 0.651 298 V HN 0.329 nan 8.190 nan 0.000 0.449 299 L N -1.437 119.905 121.223 0.198 0.000 2.042 299 L HA -0.232 4.106 4.340 -0.004 0.000 0.210 299 L C 2.331 179.364 176.870 0.271 0.000 1.076 299 L CA 2.273 57.232 54.840 0.199 0.000 0.749 299 L CB -0.602 41.579 42.059 0.203 0.000 0.893 299 L HN 0.553 nan 8.230 nan 0.000 0.432 300 W N 1.564 122.966 121.300 0.170 0.000 2.358 300 W HA -0.223 4.435 4.660 -0.003 0.000 0.303 300 W C 2.216 178.805 176.519 0.116 0.000 1.208 300 W CA 2.017 59.488 57.345 0.209 0.000 1.274 300 W CB -0.378 29.198 29.460 0.193 0.000 1.138 300 W HN 0.117 nan 8.180 nan 0.000 0.515 301 N N -0.393 118.369 118.700 0.103 0.000 2.166 301 N HA -0.206 4.532 4.740 -0.004 0.000 0.186 301 N C 1.882 177.287 175.510 -0.175 0.000 1.019 301 N CA 2.206 55.165 53.050 -0.151 0.000 0.856 301 N CB -0.414 38.100 38.487 0.046 0.000 0.993 301 N HN 0.171 nan 8.380 nan 0.000 0.426 302 M N -0.022 119.537 119.600 -0.069 0.000 2.319 302 M HA -0.054 4.424 4.480 -0.004 0.000 0.265 302 M C 1.218 177.430 176.300 -0.146 0.000 1.068 302 M CA 1.305 56.557 55.300 -0.080 0.000 1.118 302 M CB 0.156 32.746 32.600 -0.016 0.000 1.395 302 M HN 0.059 nan 8.290 nan 0.000 0.435 303 K N -0.108 120.174 120.400 -0.197 0.000 2.367 303 K HA 0.052 4.370 4.320 -0.004 0.000 0.195 303 K C 1.764 178.019 176.600 -0.575 0.000 1.060 303 K CA 0.080 56.173 56.287 -0.322 0.000 1.022 303 K CB 0.314 32.652 32.500 -0.271 0.000 0.894 303 K HN 0.288 nan 8.250 nan 0.000 0.540 304 K N 1.407 121.453 120.400 -0.589 0.000 2.097 304 K HA -0.171 4.147 4.320 -0.004 0.000 0.205 304 K C 1.565 177.879 176.600 -0.477 0.000 1.050 304 K CA 1.744 57.628 56.287 -0.671 0.000 0.938 304 K CB -0.071 31.856 32.500 -0.956 0.000 0.718 304 K HN -0.003 nan 8.250 nan 0.000 0.442 305 D N 1.496 121.672 120.400 -0.372 0.000 2.103 305 D HA -0.168 4.469 4.640 -0.004 0.000 0.199 305 D C 2.172 178.335 176.300 -0.228 0.000 0.978 305 D CA 0.841 54.690 54.000 -0.253 0.000 0.829 305 D CB 0.031 40.713 40.800 -0.195 0.000 0.981 305 D HN 0.252 nan 8.370 nan 0.000 0.464 306 R N 0.061 120.416 120.500 -0.242 0.000 2.091 306 R HA -0.057 4.281 4.340 -0.004 0.000 0.238 306 R C 2.310 178.481 176.300 -0.216 0.000 1.136 306 R CA 0.992 56.973 56.100 -0.198 0.000 0.959 306 R CB -0.092 30.100 30.300 -0.181 0.000 0.856 306 R HN 0.243 nan 8.270 nan 0.000 0.437 307 L N 0.515 121.531 121.223 -0.345 0.000 2.607 307 L HA 0.138 4.476 4.340 -0.004 0.000 0.228 307 L C 0.136 176.872 176.870 -0.223 0.000 1.123 307 L CA 0.113 54.757 54.840 -0.327 0.000 0.890 307 L CB 0.086 41.807 42.059 -0.563 0.000 1.103 307 L HN 0.302 nan 8.230 nan 0.000 0.468 308 Q N -0.876 118.791 119.800 -0.222 0.000 2.453 308 Q HA -0.239 4.099 4.340 -0.004 0.000 0.294 308 Q C -0.767 175.231 176.000 -0.003 0.000 1.295 308 Q CA 0.354 56.092 55.803 -0.108 0.000 0.853 308 Q CB -1.870 26.837 28.738 -0.051 0.000 1.193 308 Q HN 0.283 nan 8.270 nan 0.000 0.461 309 Y N 0.858 121.057 120.300 -0.170 0.000 2.810 309 Y HA -0.106 4.442 4.550 -0.004 0.000 0.332 309 Y C 1.628 177.398 175.900 -0.217 0.000 1.243 309 Y CA 0.433 58.375 58.100 -0.263 0.000 1.537 309 Y CB 0.408 38.505 38.460 -0.605 0.000 1.265 309 Y HN 0.235 nan 8.280 nan 0.000 0.572 310 Q N 3.776 123.624 119.800 0.080 0.000 2.247 310 Q HA 0.133 4.470 4.340 -0.004 0.000 0.204 310 Q C -0.483 175.607 176.000 0.149 0.000 0.872 310 Q CA 0.015 55.881 55.803 0.106 0.000 0.951 310 Q CB 0.009 28.832 28.738 0.142 0.000 1.099 310 Q HN 0.575 nan 8.270 nan 0.000 0.501 311 F N -1.290 118.757 119.950 0.162 0.000 2.594 311 F HA 0.903 5.428 4.527 -0.004 0.000 0.335 311 F C -0.627 175.262 175.800 0.149 0.000 1.058 311 F CA -1.882 56.158 58.000 0.067 0.000 0.981 311 F CB 0.951 39.903 39.000 -0.081 0.000 1.289 311 F HN -0.201 nan 8.300 nan 0.000 0.490 312 A N 1.333 124.214 122.820 0.101 0.000 2.475 312 A HA 0.821 5.139 4.320 -0.004 0.000 0.301 312 A C -3.110 174.187 177.584 -0.478 0.000 1.059 312 A CA -1.943 49.845 52.037 -0.415 0.000 0.710 312 A CB 1.618 20.454 19.000 -0.273 0.000 1.288 312 A HN 0.590 nan 8.150 nan 0.000 0.408 313 P HA 0.470 nan 4.420 nan 0.000 0.277 313 P C -1.160 175.675 177.300 -0.776 0.000 1.240 313 P CA -0.087 62.541 63.100 -0.788 0.000 0.798 313 P CB 0.861 32.056 31.700 -0.841 0.000 0.979 314 F N 2.585 121.904 119.950 -1.052 0.000 2.518 314 F HA 0.534 5.059 4.527 -0.004 0.000 0.323 314 F C -1.572 173.621 175.800 -1.012 0.000 1.129 314 F CA -1.173 56.301 58.000 -0.877 0.000 0.920 314 F CB 1.093 39.665 39.000 -0.713 0.000 1.160 314 F HN 0.060 nan 8.300 nan 0.000 0.440 315 F N 6.468 125.827 119.950 -0.985 0.000 2.361 315 F HA 0.295 4.820 4.527 -0.004 0.000 0.364 315 F C -0.339 175.112 175.800 -0.581 0.000 1.117 315 F CA -0.644 57.024 58.000 -0.554 0.000 1.071 315 F CB 0.530 39.371 39.000 -0.264 0.000 1.188 315 F HN 0.476 nan 8.300 nan 0.000 0.464 316 W N 3.191 124.289 121.300 -0.337 0.000 2.365 316 W HA 0.533 5.190 4.660 -0.004 0.000 0.410 316 W C -0.722 175.988 176.519 0.319 0.000 1.634 316 W CA -0.788 56.491 57.345 -0.110 0.000 1.761 316 W CB 1.073 30.533 29.460 -0.001 0.000 1.485 316 W HN 0.252 nan 8.180 nan 0.000 0.706 317 Q N 0.719 120.822 119.800 0.505 0.000 2.345 317 Q HA 0.283 4.620 4.340 -0.004 0.000 0.275 317 Q C -1.045 174.955 176.000 0.001 0.000 1.063 317 Q CA -0.993 54.999 55.803 0.314 0.000 0.819 317 Q CB 2.091 30.946 28.738 0.195 0.000 1.356 317 Q HN 0.148 nan 8.270 nan 0.000 0.418 318 V N 1.325 121.011 119.914 -0.381 0.000 2.540 318 V HA 0.251 4.369 4.120 -0.004 0.000 0.297 318 V C 1.391 177.278 176.094 -0.345 0.000 1.024 318 V CA 1.948 63.755 62.300 -0.820 0.000 1.105 318 V CB 0.308 31.522 31.823 -1.014 0.000 0.938 318 V HN 1.097 nan 8.190 nan 0.000 0.482 319 G N 3.668 112.234 108.800 -0.390 0.000 2.195 319 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.246 319 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.246 319 G C 0.558 175.679 174.900 0.368 0.000 0.984 319 G CA -0.087 44.938 45.100 -0.124 0.000 0.633 319 G HN 1.337 nan 8.290 nan 0.000 0.525 320 G N -0.192 108.671 108.800 0.104 0.000 2.572 320 G HA2 0.510 4.468 3.960 -0.004 0.000 0.261 320 G HA3 0.510 4.468 3.960 -0.004 0.000 0.261 320 G C -0.096 174.912 174.900 0.180 0.000 1.197 320 G CA 0.348 45.480 45.100 0.054 0.000 0.870 320 G HN 0.516 nan 8.290 nan 0.000 0.548 321 K N -0.648 119.932 120.400 0.301 0.000 2.156 321 K HA 0.543 4.860 4.320 -0.004 0.000 0.250 321 K C -1.844 174.912 176.600 0.261 0.000 0.955 321 K CA -0.845 55.433 56.287 -0.014 0.000 0.855 321 K CB 1.446 33.868 32.500 -0.130 0.000 1.101 321 K HN 0.476 nan 8.250 nan 0.000 0.434 322 Y N 0.928 121.103 120.300 -0.208 0.000 2.396 322 Y HA 0.309 4.856 4.550 -0.004 0.000 0.332 322 Y C -1.511 174.072 175.900 -0.530 0.000 1.034 322 Y CA -0.415 57.388 58.100 -0.494 0.000 1.057 322 Y CB 2.201 40.050 38.460 -1.018 0.000 1.220 322 Y HN 0.536 nan 8.280 nan 0.000 0.440 323 T N 6.474 120.433 114.554 -0.992 0.000 2.809 323 T HA 0.294 4.642 4.350 -0.004 0.000 0.284 323 T C -1.805 172.301 174.700 -0.989 0.000 0.992 323 T CA -0.420 61.194 62.100 -0.810 0.000 0.957 323 T CB 0.492 69.069 68.868 -0.484 0.000 0.942 323 T HN 0.507 nan 8.240 nan 0.000 0.439 324 Y N 5.781 125.467 120.300 -1.022 0.000 2.377 324 Y HA 0.445 4.993 4.550 -0.004 0.000 0.339 324 Y C -1.982 173.693 175.900 -0.374 0.000 1.011 324 Y CA -2.524 55.130 58.100 -0.744 0.000 1.093 324 Y CB 2.293 40.337 38.460 -0.692 0.000 1.201 324 Y HN 0.362 nan 8.280 nan 0.000 0.455 325 P HA 0.010 nan 4.420 nan 0.000 0.249 325 P C 0.749 177.627 177.300 -0.703 0.000 1.229 325 P CA 0.737 63.062 63.100 -1.291 0.000 0.788 325 P CB 0.236 31.368 31.700 -0.947 0.000 1.072 326 T N 0.259 114.505 114.554 -0.514 0.000 2.699 326 T HA -0.132 4.216 4.350 -0.004 0.000 0.268 326 T C 1.059 175.543 174.700 -0.360 0.000 1.036 326 T CA 1.706 63.588 62.100 -0.363 0.000 1.147 326 T CB -0.633 68.055 68.868 -0.300 0.000 0.862 326 T HN 0.173 nan 8.240 nan 0.000 0.446 327 D N 0.659 120.744 120.400 -0.526 0.000 2.340 327 D HA 0.097 4.735 4.640 -0.004 0.000 0.220 327 D C 0.691 176.817 176.300 -0.289 0.000 1.039 327 D CA 0.177 53.896 54.000 -0.469 0.000 0.866 327 D CB -0.089 40.224 40.800 -0.812 0.000 0.913 327 D HN 0.398 nan 8.370 nan 0.000 0.523 328 K N 0.160 120.399 120.400 -0.267 0.000 2.451 328 K HA 0.208 4.526 4.320 -0.004 0.000 0.280 328 K C 1.096 177.669 176.600 -0.045 0.000 1.020 328 K CA 0.877 57.104 56.287 -0.100 0.000 1.008 328 K CB 0.394 32.792 32.500 -0.170 0.000 0.917 328 K HN 0.166 nan 8.250 nan 0.000 0.478 329 G N 3.383 112.194 108.800 0.018 0.000 2.254 329 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.225 329 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.225 329 G C 0.068 175.015 174.900 0.078 0.000 1.003 329 G CA 0.184 45.309 45.100 0.042 0.000 0.622 329 G HN 0.662 nan 8.290 nan 0.000 0.507 330 R N 0.588 121.148 120.500 0.101 0.000 2.265 330 R HA 0.752 5.090 4.340 -0.004 0.000 0.314 330 R C 1.353 177.833 176.300 0.300 0.000 1.053 330 R CA 0.129 56.348 56.100 0.199 0.000 0.931 330 R CB 0.484 30.921 30.300 0.228 0.000 1.024 330 R HN 0.321 nan 8.270 nan 0.000 0.457 331 M N 2.828 122.550 119.600 0.203 0.000 2.691 331 M HA 0.145 4.623 4.480 -0.004 0.000 0.261 331 M C -0.318 175.868 176.300 -0.191 0.000 1.227 331 M CA 0.444 55.755 55.300 0.018 0.000 1.197 331 M CB 0.596 33.153 32.600 -0.071 0.000 1.294 331 M HN 0.571 nan 8.290 nan 0.000 0.508 332 H N 0.271 119.439 119.070 0.164 0.000 2.685 332 H HA 0.164 4.718 4.556 -0.004 0.000 0.307 332 H C -1.662 173.744 175.328 0.131 0.000 1.017 332 H CA -0.697 55.413 56.048 0.103 0.000 1.237 332 H CB 0.388 30.210 29.762 0.100 0.000 1.409 332 H HN 0.220 nan 8.280 nan 0.000 0.488 333 Y N 2.911 123.218 120.300 0.011 0.000 2.497 333 Y HA 0.083 4.630 4.550 -0.004 0.000 0.334 333 Y C 0.118 176.125 175.900 0.178 0.000 1.199 333 Y CA 0.135 58.354 58.100 0.197 0.000 1.425 333 Y CB 0.682 39.315 38.460 0.289 0.000 1.291 333 Y HN 0.542 nan 8.280 nan 0.000 0.562 334 Q N 4.676 124.173 119.800 -0.504 0.000 2.304 334 Q HA 0.288 4.626 4.340 -0.004 0.000 0.270 334 Q C -1.315 174.344 176.000 -0.568 0.000 1.035 334 Q CA -0.666 54.942 55.803 -0.326 0.000 0.781 334 Q CB 0.646 29.328 28.738 -0.092 0.000 1.261 334 Q HN 0.733 nan 8.270 nan 0.000 0.444 335 H N 2.351 121.351 119.070 -0.115 0.000 2.913 335 H HA -0.036 4.517 4.556 -0.004 0.000 0.365 335 H C -0.209 175.186 175.328 0.112 0.000 1.155 335 H CA 0.439 56.542 56.048 0.091 0.000 1.417 335 H CB 0.263 30.148 29.762 0.205 0.000 1.386 335 H HN 0.633 nan 8.280 nan 0.000 0.614 336 F N 1.852 121.914 119.950 0.186 0.000 2.612 336 F HA -0.064 4.461 4.527 -0.003 0.000 0.389 336 F C 1.283 177.135 175.800 0.088 0.000 1.055 336 F CA 0.033 58.104 58.000 0.118 0.000 1.232 336 F CB 0.276 39.364 39.000 0.147 0.000 1.044 336 F HN 0.424 nan 8.300 nan 0.000 0.560 337 R N 3.757 124.058 120.500 -0.332 0.000 2.240 337 R HA 0.251 4.589 4.340 -0.004 0.000 0.203 337 R C 1.195 177.189 176.300 -0.511 0.000 1.011 337 R CA 0.423 56.342 56.100 -0.300 0.000 1.007 337 R CB -0.546 29.687 30.300 -0.111 0.000 0.911 337 R HN 1.014 nan 8.270 nan 0.000 0.468 338 G N 0.649 108.595 108.800 -1.424 0.000 2.741 338 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.222 338 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.222 338 G C -0.070 174.567 174.900 -0.438 0.000 1.364 338 G CA -0.381 44.036 45.100 -1.138 0.000 0.866 338 G HN 0.301 nan 8.290 nan 0.000 0.555 339 F N -1.287 118.519 119.950 -0.239 0.000 3.091 339 F HA -0.230 4.295 4.527 -0.003 0.000 0.288 339 F C 1.884 177.642 175.800 -0.070 0.000 0.907 339 F CA 1.729 59.645 58.000 -0.140 0.000 1.028 339 F CB -1.605 37.294 39.000 -0.169 0.000 1.022 339 F HN 0.777 nan 8.300 nan 0.000 0.665 340 Q N 1.406 121.270 119.800 0.107 0.000 2.226 340 Q HA -0.228 4.110 4.340 -0.004 0.000 0.204 340 Q C 1.571 177.642 176.000 0.118 0.000 0.975 340 Q CA 1.846 57.746 55.803 0.162 0.000 0.866 340 Q CB -0.015 28.878 28.738 0.259 0.000 0.915 340 Q HN 0.659 nan 8.270 nan 0.000 0.440 341 D N -0.088 120.368 120.400 0.093 0.000 2.434 341 D HA 0.010 4.647 4.640 -0.004 0.000 0.232 341 D C 0.202 176.534 176.300 0.053 0.000 1.166 341 D CA -0.389 53.653 54.000 0.071 0.000 0.830 341 D CB -0.494 40.337 40.800 0.053 0.000 0.960 341 D HN 0.165 nan 8.370 nan 0.000 0.497 342 I N 0.442 121.040 120.570 0.047 0.000 2.826 342 I HA -0.035 4.132 4.170 -0.004 0.000 0.295 342 I C 0.290 176.402 176.117 -0.007 0.000 1.213 342 I CA 0.317 61.568 61.300 -0.083 0.000 1.436 342 I CB -0.578 37.364 38.000 -0.096 0.000 1.348 342 I HN 0.182 nan 8.210 nan 0.000 0.570 343 F N 4.372 124.355 119.950 0.054 0.000 3.084 343 F HA -0.370 4.155 4.527 -0.004 0.000 0.286 343 F C 1.759 177.581 175.800 0.037 0.000 0.855 343 F CA 1.153 59.175 58.000 0.037 0.000 1.091 343 F CB -1.447 37.567 39.000 0.023 0.000 1.177 343 F HN 0.649 nan 8.300 nan 0.000 0.542 344 K N 0.387 120.869 120.400 0.138 0.000 2.044 344 K HA -0.192 4.125 4.320 -0.004 0.000 0.210 344 K C 0.807 177.473 176.600 0.109 0.000 1.049 344 K CA 1.955 58.304 56.287 0.104 0.000 0.927 344 K CB 0.079 32.618 32.500 0.065 0.000 0.713 344 K HN 0.342 nan 8.250 nan 0.000 0.443 345 N N 0.530 119.300 118.700 0.116 0.000 2.457 345 N HA 0.126 4.864 4.740 -0.004 0.000 0.290 345 N C -0.996 174.620 175.510 0.177 0.000 1.232 345 N CA -0.526 52.591 53.050 0.111 0.000 0.852 345 N CB 1.318 39.850 38.487 0.075 0.000 1.313 345 N HN 0.030 nan 8.380 nan 0.000 0.522 346 E N 1.502 121.785 120.200 0.138 0.000 2.366 346 E HA 0.253 4.601 4.350 -0.004 0.000 0.266 346 E C -1.725 174.980 176.600 0.174 0.000 1.051 346 E CA -1.102 55.394 56.400 0.161 0.000 0.884 346 E CB 0.162 29.910 29.700 0.080 0.000 1.006 346 E HN 0.388 nan 8.360 nan 0.000 0.417 347 P HA 0.075 nan 4.420 nan 0.000 0.272 347 P C -0.579 176.775 177.300 0.089 0.000 1.240 347 P CA -0.074 63.139 63.100 0.188 0.000 0.791 347 P CB 0.749 32.621 31.700 0.287 0.000 0.978 348 E N 1.351 121.581 120.200 0.051 0.000 2.376 348 E HA 0.399 4.746 4.350 -0.004 0.000 0.236 348 E C -1.084 175.495 176.600 -0.034 0.000 0.962 348 E CA -0.343 56.063 56.400 0.010 0.000 0.768 348 E CB -0.139 29.564 29.700 0.004 0.000 1.236 348 E HN 0.356 nan 8.360 nan 0.000 0.431 349 L N 3.420 124.614 121.223 -0.049 0.000 2.350 349 L HA 0.465 4.803 4.340 -0.004 0.000 0.260 349 L C -1.673 175.118 176.870 -0.132 0.000 1.015 349 L CA -2.098 52.653 54.840 -0.149 0.000 0.821 349 L CB 1.768 43.761 42.059 -0.109 0.000 1.370 349 L HN 0.328 nan 8.230 nan 0.000 0.416 350 P HA -0.055 nan 4.420 nan 0.000 0.222 350 P C -1.242 176.178 177.300 0.201 0.000 1.147 350 P CA 1.152 64.243 63.100 -0.014 0.000 0.790 350 P CB 0.021 31.714 31.700 -0.011 0.000 0.780 351 Y N -5.594 114.703 120.300 -0.006 0.000 2.620 351 Y HA 0.425 4.972 4.550 -0.004 0.000 0.331 351 Y C 0.984 176.936 175.900 0.087 0.000 1.173 351 Y CA -1.398 56.728 58.100 0.043 0.000 1.076 351 Y CB 0.415 38.908 38.460 0.055 0.000 1.336 351 Y HN -0.449 nan 8.280 nan 0.000 0.459 352 K N 1.527 121.982 120.400 0.091 0.000 2.063 352 K HA -0.030 4.287 4.320 -0.004 0.000 0.208 352 K C 1.537 178.110 176.600 -0.046 0.000 1.048 352 K CA 1.896 58.188 56.287 0.008 0.000 0.928 352 K CB -0.398 32.115 32.500 0.023 0.000 0.713 352 K HN 0.857 nan 8.250 nan 0.000 0.442 353 A N 0.138 122.965 122.820 0.012 0.000 2.302 353 A HA 0.047 4.365 4.320 -0.004 0.000 0.219 353 A C 1.346 178.821 177.584 -0.181 0.000 1.243 353 A CA -0.244 51.796 52.037 0.004 0.000 0.856 353 A CB -0.726 18.366 19.000 0.153 0.000 0.893 353 A HN 0.500 nan 8.150 nan 0.000 0.491 354 F N 0.251 119.695 119.950 -0.843 0.000 2.120 354 F HA -0.014 4.510 4.527 -0.004 0.000 0.300 354 F C 0.588 176.220 175.800 -0.281 0.000 1.095 354 F CA 1.615 59.095 58.000 -0.867 0.000 1.249 354 F CB -0.017 38.484 39.000 -0.831 0.000 0.995 354 F HN 0.172 nan 8.300 nan 0.000 0.480 355 L N 0.000 121.056 121.223 -0.279 0.000 2.949 355 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 355 L CA 0.000 54.694 54.840 -0.244 0.000 0.813 355 L CB 0.000 41.951 42.059 -0.180 0.000 0.961 355 L HN 0.000 nan 8.230 nan 0.000 0.502