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 1p0m_1_A DATA FIRST_RESID 4 DATA SEQUENCE IIIATKNGKV RGMQLTVFGG TVTAFLGIPY AQPPLGRLRF KKPQSLTKWS DATA SEQUENCE DIWNATKYAN ScCQNIDQSF PGFHGSEMWN PNTDLSEDcL YLNVWIPAPK DATA SEQUENCE PKNATVLIWI YGGGFQTGTS SLHVYDGKFL ARVERVIVVS MNYRVGALGF DATA SEQUENCE LALPGNPEAP GNMGLFDQQL ALQWVQKNIA AFGGNPKSVT LFGESAGAAS DATA SEQUENCE VSLHLLSPGS HSLFTRAILQ SGSFNAPWAV TSLYEARNRT LNLAKLTGcS DATA SEQUENCE RENETEIIKc LRNKDPQEIL LNEAFVVPYG TPLSVNFGPT VDGDFLTDMP DATA SEQUENCE DILLELGQFK KTQILVGVNK DEGTAFLVYG APGFSKDNNS IITRKEFQEG DATA SEQUENCE LKIFFPGVSE FGKESILFHY TDWVXXQRPE NYREALGDVV GDYNFIcPAL DATA SEQUENCE EFTKKFSEWG NNAFFYYFEH RSSKLPWPEW MGVMHGYEIE FVFGLPLERR DATA SEQUENCE DXYTKAEEIL SRSIVKRWAN FAKYGNPQET QNQSTSWPVF KSTEQKYLTL DATA SEQUENCE NTESTRIMTK LRAQQcRFWT SFFPKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.202 176.117 0.142 0.000 1.063 4 I CA 0.000 61.344 61.300 0.073 0.000 1.566 4 I CB 0.000 38.057 38.000 0.094 0.000 1.214 5 I N 2.806 123.464 120.570 0.147 0.000 2.404 5 I HA 0.495 4.665 4.170 -0.000 0.000 0.293 5 I C -0.715 175.476 176.117 0.124 0.000 0.992 5 I CA -0.736 60.672 61.300 0.180 0.000 1.149 5 I CB 2.044 40.119 38.000 0.124 0.000 1.315 5 I HN 0.210 nan 8.210 nan 0.000 0.446 6 I N 4.844 125.481 120.570 0.112 0.000 2.474 6 I HA 0.447 4.617 4.170 -0.000 0.000 0.294 6 I C 0.302 176.344 176.117 -0.125 0.000 1.005 6 I CA -0.605 60.582 61.300 -0.190 0.000 1.113 6 I CB 1.911 39.440 38.000 -0.784 0.000 1.289 6 I HN 0.560 nan 8.210 nan 0.000 0.436 7 A N 5.043 127.769 122.820 -0.157 0.000 2.269 7 A HA 0.598 4.918 4.320 -0.000 0.000 0.302 7 A C 0.400 177.899 177.584 -0.142 0.000 1.266 7 A CA -0.319 51.660 52.037 -0.098 0.000 0.894 7 A CB 0.141 19.090 19.000 -0.085 0.000 1.147 7 A HN 0.796 nan 8.150 nan 0.000 0.537 8 T N -0.050 114.452 114.554 -0.088 0.000 2.948 8 T HA 0.386 4.736 4.350 -0.000 0.000 0.285 8 T C 0.925 175.524 174.700 -0.169 0.000 1.019 8 T CA -0.784 61.260 62.100 -0.093 0.000 1.013 8 T CB 0.955 69.874 68.868 0.085 0.000 1.117 8 T HN 0.429 nan 8.240 nan 0.000 0.533 9 K N 1.186 121.476 120.400 -0.185 0.000 2.127 9 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 9 K C 1.366 177.830 176.600 -0.226 0.000 1.047 9 K CA 1.816 57.994 56.287 -0.182 0.000 0.927 9 K CB -0.608 31.792 32.500 -0.167 0.000 0.716 9 K HN 0.676 nan 8.250 nan 0.000 0.450 10 N N -0.638 117.873 118.700 -0.315 0.000 2.236 10 N HA 0.119 4.859 4.740 -0.000 0.000 0.196 10 N C 0.210 175.030 175.510 -1.149 0.000 1.114 10 N CA 0.287 53.016 53.050 -0.534 0.000 0.859 10 N CB 1.305 39.556 38.487 -0.394 0.000 0.982 10 N HN 0.244 nan 8.380 nan 0.000 0.493 11 G N -0.143 108.087 108.800 -0.949 0.000 2.368 11 G HA2 0.019 3.979 3.960 -0.000 0.000 0.302 11 G HA3 0.019 3.979 3.960 -0.000 0.000 0.302 11 G C -1.699 173.059 174.900 -0.236 0.000 1.329 11 G CA -1.007 43.486 45.100 -1.011 0.000 0.935 11 G HN -0.073 nan 8.290 nan 0.000 0.590 12 K N -0.584 119.916 120.400 0.166 0.000 2.144 12 K HA 0.647 4.967 4.320 -0.000 0.000 0.270 12 K C 0.090 177.065 176.600 0.625 0.000 1.005 12 K CA -0.524 55.962 56.287 0.331 0.000 0.932 12 K CB 1.954 34.603 32.500 0.248 0.000 1.021 12 K HN 1.109 nan 8.250 nan 0.000 0.462 13 V N -0.631 119.589 119.914 0.511 0.000 2.841 13 V HA 0.566 4.686 4.120 -0.000 0.000 0.310 13 V C -0.942 175.476 176.094 0.540 0.000 1.090 13 V CA -1.158 61.507 62.300 0.609 0.000 0.930 13 V CB 1.833 34.071 31.823 0.691 0.000 1.014 13 V HN 0.838 nan 8.190 nan 0.000 0.425 14 R N 2.321 123.077 120.500 0.427 0.000 2.460 14 R HA 0.795 5.135 4.340 -0.000 0.000 0.303 14 R C 0.227 176.539 176.300 0.020 0.000 0.968 14 R CA 0.205 56.444 56.100 0.231 0.000 0.889 14 R CB 1.794 32.165 30.300 0.118 0.000 1.123 14 R HN 1.178 nan 8.270 nan 0.000 0.455 15 G N 3.006 111.575 108.800 -0.385 0.000 2.857 15 G HA2 0.563 4.523 3.960 -0.000 0.000 0.217 15 G HA3 0.563 4.523 3.960 -0.000 0.000 0.217 15 G C -0.629 174.013 174.900 -0.431 0.000 1.357 15 G CA -0.816 43.771 45.100 -0.855 0.000 1.033 15 G HN 0.638 nan 8.290 nan 0.000 0.571 16 M N -1.257 118.098 119.600 -0.409 0.000 2.470 16 M HA 0.524 5.004 4.480 -0.000 0.000 0.285 16 M C -1.573 174.629 176.300 -0.164 0.000 1.213 16 M CA -1.031 54.138 55.300 -0.219 0.000 0.901 16 M CB 2.439 34.933 32.600 -0.177 0.000 1.718 16 M HN 0.223 nan 8.290 nan 0.000 0.469 17 Q N 2.792 122.537 119.800 -0.091 0.000 2.259 17 Q HA 0.714 5.054 4.340 -0.000 0.000 0.249 17 Q C -1.178 174.807 176.000 -0.026 0.000 0.914 17 Q CA -0.150 55.628 55.803 -0.041 0.000 0.904 17 Q CB 2.118 30.845 28.738 -0.017 0.000 1.213 17 Q HN 0.789 nan 8.270 nan 0.000 0.428 18 L N 0.869 122.093 121.223 0.001 0.000 2.401 18 L HA 0.454 4.794 4.340 -0.000 0.000 0.266 18 L C -0.164 176.715 176.870 0.016 0.000 0.991 18 L CA -0.772 54.072 54.840 0.007 0.000 0.818 18 L CB 2.274 44.346 42.059 0.021 0.000 1.321 18 L HN 0.408 nan 8.230 nan 0.000 0.413 19 T N 2.423 116.986 114.554 0.015 0.000 2.743 19 T HA 0.506 4.856 4.350 -0.000 0.000 0.293 19 T C -0.288 174.424 174.700 0.020 0.000 0.945 19 T CA -0.279 61.838 62.100 0.028 0.000 1.030 19 T CB 0.961 69.851 68.868 0.037 0.000 0.912 19 T HN 0.242 nan 8.240 nan 0.000 0.483 20 V N 4.694 124.614 119.914 0.011 0.000 2.569 20 V HA 0.401 4.521 4.120 -0.000 0.000 0.301 20 V C -0.109 176.008 176.094 0.038 0.000 1.044 20 V CA -1.162 61.092 62.300 -0.077 0.000 0.874 20 V CB 0.685 32.394 31.823 -0.189 0.000 1.002 20 V HN 1.081 nan 8.190 nan 0.000 0.424 21 F N 3.284 123.286 119.950 0.086 0.000 2.773 21 F HA -0.250 4.277 4.527 -0.000 0.000 0.251 21 F C 1.651 177.472 175.800 0.034 0.000 1.020 21 F CA 0.532 58.555 58.000 0.038 0.000 0.924 21 F CB -0.826 38.184 39.000 0.016 0.000 0.919 21 F HN 1.046 nan 8.300 nan 0.000 0.846 22 G N 0.336 109.259 108.800 0.205 0.000 2.233 22 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.270 22 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.270 22 G C 0.520 175.485 174.900 0.107 0.000 1.011 22 G CA 0.451 45.625 45.100 0.124 0.000 0.762 22 G HN 1.411 nan 8.290 nan 0.000 0.511 23 G N -2.524 106.344 108.800 0.112 0.000 3.021 23 G HA2 0.825 4.785 3.960 -0.000 0.000 0.290 23 G HA3 0.825 4.785 3.960 -0.000 0.000 0.290 23 G C -0.925 174.016 174.900 0.068 0.000 1.291 23 G CA 0.381 45.534 45.100 0.088 0.000 0.834 23 G HN 0.749 nan 8.290 nan 0.000 0.564 24 T N -0.454 114.139 114.554 0.064 0.000 2.952 24 T HA 0.595 4.945 4.350 -0.000 0.000 0.305 24 T C -1.137 173.605 174.700 0.070 0.000 1.064 24 T CA -0.255 61.879 62.100 0.057 0.000 1.008 24 T CB 1.961 70.860 68.868 0.053 0.000 1.078 24 T HN 0.470 nan 8.240 nan 0.000 0.459 25 V N 2.465 122.423 119.914 0.072 0.000 2.656 25 V HA 0.554 4.674 4.120 -0.000 0.000 0.307 25 V C -0.041 176.125 176.094 0.119 0.000 1.051 25 V CA -0.837 61.533 62.300 0.116 0.000 0.893 25 V CB 2.311 34.213 31.823 0.132 0.000 0.999 25 V HN 0.995 nan 8.190 nan 0.000 0.426 26 T N 4.000 118.649 114.554 0.157 0.000 2.744 26 T HA 0.684 5.034 4.350 -0.000 0.000 0.291 26 T C 0.028 174.797 174.700 0.116 0.000 0.957 26 T CA -0.186 61.978 62.100 0.107 0.000 1.002 26 T CB 1.269 70.255 68.868 0.197 0.000 0.919 26 T HN 0.941 nan 8.240 nan 0.000 0.468 27 A N 3.134 125.889 122.820 -0.108 0.000 2.330 27 A HA 0.801 5.121 4.320 -0.000 0.000 0.327 27 A C -0.994 176.341 177.584 -0.415 0.000 1.155 27 A CA -0.701 51.193 52.037 -0.239 0.000 0.803 27 A CB 0.524 19.337 19.000 -0.312 0.000 1.208 27 A HN 0.740 nan 8.150 nan 0.000 0.477 28 F N 2.717 122.509 119.950 -0.263 0.000 2.443 28 F HA 0.390 4.917 4.527 -0.000 0.000 0.369 28 F C -0.230 175.389 175.800 -0.300 0.000 1.090 28 F CA -0.359 57.557 58.000 -0.139 0.000 1.129 28 F CB 1.191 40.214 39.000 0.037 0.000 1.367 28 F HN 0.346 nan 8.300 nan 0.000 0.465 29 L N 2.662 123.751 121.223 -0.223 0.000 2.275 29 L HA 0.640 4.980 4.340 -0.000 0.000 0.288 29 L C 0.922 177.740 176.870 -0.087 0.000 1.046 29 L CA -0.668 53.987 54.840 -0.309 0.000 0.805 29 L CB 1.195 42.914 42.059 -0.566 0.000 1.193 29 L HN 0.849 nan 8.230 nan 0.000 0.426 30 G N 3.665 112.458 108.800 -0.012 0.000 2.203 30 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.231 30 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.231 30 G C -0.178 174.842 174.900 0.200 0.000 1.058 30 G CA -0.590 44.568 45.100 0.097 0.000 0.781 30 G HN 0.507 nan 8.290 nan 0.000 0.496 31 I N 2.198 122.793 120.570 0.041 0.000 2.441 31 I HA 0.257 4.427 4.170 -0.000 0.000 0.287 31 I C -1.321 174.664 176.117 -0.220 0.000 1.049 31 I CA -2.126 59.069 61.300 -0.176 0.000 1.381 31 I CB 1.149 39.005 38.000 -0.240 0.000 1.409 31 I HN 0.003 nan 8.210 nan 0.000 0.523 32 P HA 0.052 nan 4.420 nan 0.000 0.279 32 P C -0.846 176.231 177.300 -0.372 0.000 1.239 32 P CA 0.122 62.831 63.100 -0.653 0.000 0.789 32 P CB 0.587 31.771 31.700 -0.860 0.000 0.933 33 Y N 0.625 120.673 120.300 -0.421 0.000 2.563 33 Y HA 0.760 5.310 4.550 -0.000 0.000 0.250 33 Y C -0.216 175.632 175.900 -0.087 0.000 1.126 33 Y CA -0.713 57.251 58.100 -0.227 0.000 1.231 33 Y CB 0.234 38.496 38.460 -0.329 0.000 1.288 33 Y HN 0.517 nan 8.280 nan 0.000 0.537 34 A N 0.418 122.986 122.820 -0.418 0.000 2.601 34 A HA 0.407 4.727 4.320 -0.000 0.000 0.291 34 A C -1.521 175.900 177.584 -0.270 0.000 1.075 34 A CA -0.991 50.879 52.037 -0.278 0.000 0.671 34 A CB 1.077 19.865 19.000 -0.353 0.000 1.277 34 A HN 0.233 nan 8.150 nan 0.000 0.417 35 Q N 0.685 120.400 119.800 -0.143 0.000 2.313 35 Q HA 0.285 4.625 4.340 -0.000 0.000 0.266 35 Q C -2.214 173.702 176.000 -0.139 0.000 0.989 35 Q CA -1.490 54.252 55.803 -0.102 0.000 0.890 35 Q CB 0.309 29.020 28.738 -0.045 0.000 1.200 35 Q HN 0.354 nan 8.270 nan 0.000 0.396 36 P HA -0.059 nan 4.420 nan 0.000 0.260 36 P C -2.370 174.880 177.300 -0.084 0.000 1.172 36 P CA -0.569 62.468 63.100 -0.105 0.000 0.760 36 P CB 0.186 31.866 31.700 -0.034 0.000 0.773 37 P HA 0.087 nan 4.420 nan 0.000 0.218 37 P C -0.671 176.573 177.300 -0.092 0.000 1.793 37 P CA 0.332 63.380 63.100 -0.088 0.000 0.941 37 P CB -0.020 31.622 31.700 -0.097 0.000 1.919 38 L N -0.479 120.702 121.223 -0.069 0.000 2.365 38 L HA 0.633 4.973 4.340 -0.000 0.000 0.267 38 L C 1.733 178.569 176.870 -0.056 0.000 1.033 38 L CA -0.323 54.477 54.840 -0.066 0.000 0.802 38 L CB 0.305 42.340 42.059 -0.040 0.000 1.267 38 L HN 0.265 nan 8.230 nan 0.000 0.457 39 G N 1.434 110.201 108.800 -0.055 0.000 2.634 39 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.318 39 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.318 39 G C 0.945 175.830 174.900 -0.025 0.000 1.207 39 G CA 0.917 45.997 45.100 -0.034 0.000 0.987 39 G HN 0.917 nan 8.290 nan 0.000 0.547 40 R N 0.824 121.319 120.500 -0.008 0.000 2.237 40 R HA 0.282 4.622 4.340 -0.000 0.000 0.219 40 R C 2.462 178.765 176.300 0.006 0.000 1.080 40 R CA 1.546 57.651 56.100 0.008 0.000 0.995 40 R CB -0.328 29.978 30.300 0.010 0.000 0.875 40 R HN 0.487 nan 8.270 nan 0.000 0.462 41 L N 1.080 122.293 121.223 -0.017 0.000 2.554 41 L HA 0.132 4.472 4.340 -0.000 0.000 0.226 41 L C 1.287 178.127 176.870 -0.049 0.000 1.137 41 L CA -0.116 54.709 54.840 -0.025 0.000 0.863 41 L CB -0.205 41.832 42.059 -0.036 0.000 0.985 41 L HN 0.179 nan 8.230 nan 0.000 0.451 42 R N 0.321 120.765 120.500 -0.093 0.000 2.537 42 R HA -0.041 4.299 4.340 -0.000 0.000 0.280 42 R C 0.066 176.296 176.300 -0.117 0.000 1.058 42 R CA 0.144 56.094 56.100 -0.250 0.000 1.057 42 R CB 0.282 30.326 30.300 -0.428 0.000 0.973 42 R HN 0.069 nan 8.270 nan 0.000 0.438 43 F N -0.132 119.791 119.950 -0.045 0.000 2.619 43 F HA -0.283 4.244 4.527 -0.000 0.000 0.425 43 F C 0.054 175.827 175.800 -0.045 0.000 0.575 43 F CA 1.042 59.013 58.000 -0.049 0.000 1.289 43 F CB -1.339 37.637 39.000 -0.041 0.000 1.859 43 F HN 0.590 nan 8.300 nan 0.000 0.280 44 K N 1.182 121.644 120.400 0.105 0.000 2.087 44 K HA 0.453 4.773 4.320 -0.000 0.000 0.255 44 K C 0.446 177.045 176.600 -0.001 0.000 0.988 44 K CA -0.952 55.360 56.287 0.041 0.000 0.915 44 K CB 1.071 33.581 32.500 0.017 0.000 1.043 44 K HN -0.022 nan 8.250 nan 0.000 0.457 45 K N 2.469 122.842 120.400 -0.044 0.000 2.440 45 K HA 0.034 4.354 4.320 -0.000 0.000 0.270 45 K C -2.157 174.413 176.600 -0.049 0.000 0.980 45 K CA -1.095 55.142 56.287 -0.083 0.000 0.953 45 K CB -0.008 32.329 32.500 -0.272 0.000 0.925 45 K HN 0.391 nan 8.250 nan 0.000 0.497 46 P HA -0.057 nan 4.420 nan 0.000 0.268 46 P C -0.978 176.316 177.300 -0.011 0.000 1.205 46 P CA 0.137 63.235 63.100 -0.004 0.000 0.771 46 P CB 0.784 32.517 31.700 0.055 0.000 0.858 47 Q N 0.969 120.756 119.800 -0.022 0.000 2.226 47 Q HA 0.290 4.630 4.340 -0.000 0.000 0.256 47 Q C 0.525 176.529 176.000 0.007 0.000 0.962 47 Q CA -0.575 55.222 55.803 -0.011 0.000 0.887 47 Q CB 1.170 29.898 28.738 -0.016 0.000 1.282 47 Q HN 0.569 nan 8.270 nan 0.000 0.449 48 S N 0.526 116.241 115.700 0.024 0.000 2.566 48 S HA 0.192 4.662 4.470 -0.000 0.000 0.280 48 S C 0.150 174.774 174.600 0.041 0.000 1.343 48 S CA -0.631 57.596 58.200 0.046 0.000 1.036 48 S CB 0.350 63.576 63.200 0.043 0.000 0.866 48 S HN 0.463 nan 8.310 nan 0.000 0.526 49 L N 1.800 123.062 121.223 0.066 0.000 2.357 49 L HA 0.487 4.827 4.340 -0.000 0.000 0.273 49 L C 0.251 177.179 176.870 0.096 0.000 1.080 49 L CA 0.242 55.129 54.840 0.079 0.000 0.803 49 L CB 1.361 43.488 42.059 0.113 0.000 1.174 49 L HN 0.907 nan 8.230 nan 0.000 0.443 50 T N 4.108 118.734 114.554 0.121 0.000 2.771 50 T HA 0.286 4.636 4.350 -0.000 0.000 0.291 50 T C -0.398 174.404 174.700 0.170 0.000 0.954 50 T CA -0.646 61.525 62.100 0.119 0.000 1.045 50 T CB 0.376 69.312 68.868 0.114 0.000 0.917 50 T HN 0.614 nan 8.240 nan 0.000 0.484 51 K N 2.538 122.976 120.400 0.062 0.000 2.561 51 K HA 0.161 4.481 4.320 -0.000 0.000 0.280 51 K C -0.270 176.396 176.600 0.110 0.000 0.975 51 K CA -0.251 56.008 56.287 -0.047 0.000 1.024 51 K CB 0.319 32.757 32.500 -0.104 0.000 0.883 51 K HN 0.694 nan 8.250 nan 0.000 0.496 52 W N 0.750 122.111 121.300 0.102 0.000 2.958 52 W HA 0.680 5.340 4.660 -0.000 0.000 0.339 52 W C -0.918 175.669 176.519 0.114 0.000 1.174 52 W CA -1.236 56.184 57.345 0.126 0.000 1.064 52 W CB 0.917 30.497 29.460 0.200 0.000 1.471 52 W HN 0.575 nan 8.180 nan 0.000 0.599 53 S N 0.455 116.438 115.700 0.472 0.000 2.667 53 S HA 0.674 5.144 4.470 -0.000 0.000 0.292 53 S C -0.975 173.890 174.600 0.442 0.000 1.126 53 S CA 0.194 58.586 58.200 0.319 0.000 0.881 53 S CB 1.044 64.347 63.200 0.171 0.000 1.132 53 S HN 0.858 nan 8.310 nan 0.000 0.492 54 D N -0.481 120.098 120.400 0.299 0.000 7.802 54 D HA -0.139 4.500 4.640 -0.000 0.000 0.328 54 D C -1.352 175.147 176.300 0.331 0.000 2.652 54 D CA 0.474 54.613 54.000 0.233 0.000 1.867 54 D CB -0.702 40.201 40.800 0.171 0.000 1.152 54 D HN 0.539 nan 8.370 nan 0.000 1.176 55 I N 1.229 121.937 120.570 0.231 0.000 2.355 55 I HA 0.191 4.361 4.170 -0.000 0.000 0.288 55 I C 0.218 176.463 176.117 0.214 0.000 0.999 55 I CA -0.794 60.677 61.300 0.285 0.000 1.163 55 I CB 1.266 39.380 38.000 0.190 0.000 1.316 55 I HN 0.244 nan 8.210 nan 0.000 0.454 56 W N 7.216 128.597 121.300 0.135 0.000 2.303 56 W HA 0.136 4.795 4.660 -0.000 0.000 0.318 56 W C -0.503 176.030 176.519 0.023 0.000 1.362 56 W CA -0.119 57.167 57.345 -0.099 0.000 1.234 56 W CB 0.624 29.866 29.460 -0.364 0.000 1.248 56 W HN 0.484 nan 8.180 nan 0.000 0.546 57 N N 5.126 123.692 118.700 -0.222 0.000 2.437 57 N HA 0.243 4.983 4.740 -0.000 0.000 0.243 57 N C -0.208 175.368 175.510 0.110 0.000 1.041 57 N CA 0.009 53.035 53.050 -0.040 0.000 0.940 57 N CB 1.388 39.776 38.487 -0.165 0.000 1.133 57 N HN 0.387 nan 8.380 nan 0.000 0.506 58 A N 1.714 124.698 122.820 0.273 0.000 3.094 58 A HA 0.255 4.575 4.320 -0.000 0.000 0.288 58 A C 1.027 178.607 177.584 -0.008 0.000 1.519 58 A CA -0.511 51.664 52.037 0.230 0.000 1.227 58 A CB -0.582 18.625 19.000 0.344 0.000 1.175 58 A HN 0.544 nan 8.150 nan 0.000 0.568 59 T N -2.376 112.140 114.554 -0.064 0.000 3.040 59 T HA 0.335 4.685 4.350 -0.000 0.000 0.266 59 T C 0.191 174.790 174.700 -0.170 0.000 1.005 59 T CA -0.033 61.983 62.100 -0.139 0.000 0.906 59 T CB -0.455 68.343 68.868 -0.117 0.000 1.082 59 T HN 0.723 nan 8.240 nan 0.000 0.531 60 K N -0.041 120.259 120.400 -0.166 0.000 2.568 60 K HA 0.459 4.779 4.320 -0.000 0.000 0.273 60 K C -1.718 174.792 176.600 -0.150 0.000 0.951 60 K CA -1.069 55.112 56.287 -0.177 0.000 0.854 60 K CB 0.739 33.184 32.500 -0.092 0.000 1.424 60 K HN -0.074 nan 8.250 nan 0.000 0.427 61 Y N 1.294 121.559 120.300 -0.058 0.000 2.702 61 Y HA 0.188 4.738 4.550 -0.000 0.000 0.336 61 Y C 1.126 176.965 175.900 -0.101 0.000 1.235 61 Y CA 0.823 58.890 58.100 -0.056 0.000 1.492 61 Y CB 0.613 39.059 38.460 -0.024 0.000 1.308 61 Y HN 0.781 nan 8.280 nan 0.000 0.589 62 A N 3.236 126.075 122.820 0.031 0.000 2.250 62 A HA 0.303 4.623 4.320 -0.000 0.000 0.283 62 A C 0.167 177.682 177.584 -0.115 0.000 1.206 62 A CA -0.910 50.995 52.037 -0.221 0.000 0.840 62 A CB 0.130 18.706 19.000 -0.707 0.000 1.220 62 A HN 0.792 nan 8.150 nan 0.000 0.505 63 N N 0.386 118.983 118.700 -0.172 0.000 2.441 63 N HA 0.153 4.893 4.740 -0.000 0.000 0.251 63 N C -0.206 175.312 175.510 0.014 0.000 1.242 63 N CA 0.369 53.387 53.050 -0.053 0.000 0.898 63 N CB 0.445 38.917 38.487 -0.025 0.000 1.100 63 N HN 0.492 nan 8.380 nan 0.000 0.443 64 S N 0.522 116.221 115.700 -0.002 0.000 2.616 64 S HA 0.312 4.782 4.470 -0.000 0.000 0.277 64 S C 0.312 174.918 174.600 0.010 0.000 1.234 64 S CA -0.763 57.433 58.200 -0.007 0.000 1.028 64 S CB 0.915 64.078 63.200 -0.062 0.000 0.988 64 S HN 0.489 nan 8.310 nan 0.000 0.522 65 c N 1.764 120.374 118.600 0.017 0.000 2.657 65 c HA 0.216 4.786 4.570 -0.000 0.000 0.404 65 c C 1.212 175.303 174.090 0.003 0.000 1.291 65 c CA -1.014 55.327 56.329 0.020 0.000 2.218 65 c CB -0.827 41.701 42.510 0.030 0.000 2.687 65 c HN 0.839 nan 8.230 nan 0.000 0.634 66 C N 3.423 122.725 119.300 0.002 0.000 2.597 66 C HA 0.381 4.841 4.460 -0.000 0.000 0.412 66 C C 0.348 175.348 174.990 0.016 0.000 1.348 66 C CA 0.269 59.288 59.018 0.001 0.000 1.769 66 C CB -1.682 26.052 27.740 -0.011 0.000 2.641 66 C HN 0.973 nan 8.230 nan 0.000 0.612 67 Q N 2.148 121.958 119.800 0.017 0.000 2.721 67 Q HA 0.335 4.675 4.340 -0.000 0.000 0.282 67 Q C -1.698 174.319 176.000 0.029 0.000 0.932 67 Q CA -0.829 54.993 55.803 0.032 0.000 0.816 67 Q CB 0.755 29.509 28.738 0.027 0.000 1.506 67 Q HN 0.634 nan 8.270 nan 0.000 0.399 68 N N 0.603 119.326 118.700 0.038 0.000 2.513 68 N HA 0.462 5.202 4.740 -0.000 0.000 0.274 68 N C -0.795 174.736 175.510 0.035 0.000 1.189 68 N CA -0.057 53.013 53.050 0.033 0.000 0.975 68 N CB 0.690 39.194 38.487 0.028 0.000 1.157 68 N HN 0.421 nan 8.380 nan 0.000 0.465 69 I N 0.345 120.938 120.570 0.038 0.000 2.607 69 I HA 0.084 4.254 4.170 -0.000 0.000 0.305 69 I C 0.441 176.602 176.117 0.073 0.000 0.995 69 I CA -0.690 60.640 61.300 0.050 0.000 1.148 69 I CB 0.978 39.002 38.000 0.041 0.000 1.323 69 I HN 0.325 nan 8.210 nan 0.000 0.461 70 D N 3.598 124.064 120.400 0.109 0.000 2.344 70 D HA 0.125 4.765 4.640 -0.000 0.000 0.253 70 D C -0.091 176.301 176.300 0.155 0.000 1.255 70 D CA 0.216 54.317 54.000 0.169 0.000 0.894 70 D CB 0.634 41.589 40.800 0.258 0.000 1.067 70 D HN 0.467 nan 8.370 nan 0.000 0.492 71 Q N 1.844 121.705 119.800 0.102 0.000 2.172 71 Q HA 0.140 4.480 4.340 -0.000 0.000 0.217 71 Q C 1.257 177.238 176.000 -0.032 0.000 0.832 71 Q CA -0.220 55.614 55.803 0.053 0.000 1.010 71 Q CB 0.609 29.366 28.738 0.032 0.000 1.133 71 Q HN 0.311 nan 8.270 nan 0.000 0.489 72 S N 0.336 115.979 115.700 -0.096 0.000 2.447 72 S HA -0.016 4.454 4.470 -0.000 0.000 0.233 72 S C 0.093 174.128 174.600 -0.942 0.000 1.006 72 S CA 0.929 58.801 58.200 -0.547 0.000 0.957 72 S CB 0.113 62.852 63.200 -0.770 0.000 0.773 72 S HN 0.326 nan 8.310 nan 0.000 0.507 73 F N 0.707 120.719 119.950 0.103 0.000 2.646 73 F HA 0.387 4.914 4.527 -0.000 0.000 0.336 73 F C -2.955 172.911 175.800 0.110 0.000 1.437 73 F CA -2.818 55.231 58.000 0.081 0.000 1.142 73 F CB 0.177 39.248 39.000 0.119 0.000 1.530 73 F HN -0.181 nan 8.300 nan 0.000 0.591 74 P HA 0.125 nan 4.420 nan 0.000 0.263 74 P C 1.072 178.455 177.300 0.139 0.000 1.175 74 P CA 1.391 64.563 63.100 0.120 0.000 0.761 74 P CB 0.731 32.468 31.700 0.062 0.000 0.794 75 G N 1.670 110.538 108.800 0.113 0.000 2.184 75 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.264 75 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.264 75 G C -0.053 174.937 174.900 0.150 0.000 0.975 75 G CA -0.237 44.921 45.100 0.096 0.000 0.642 75 G HN 0.543 nan 8.290 nan 0.000 0.536 76 F N 1.324 121.270 119.950 -0.005 0.000 2.410 76 F HA 0.696 5.222 4.527 -0.000 0.000 0.349 76 F C 1.227 176.965 175.800 -0.103 0.000 1.117 76 F CA -1.131 56.815 58.000 -0.091 0.000 1.104 76 F CB 1.136 40.044 39.000 -0.154 0.000 1.122 76 F HN 0.117 nan 8.300 nan 0.000 0.483 77 H N 3.964 122.624 119.070 -0.683 0.000 2.457 77 H HA 0.046 4.602 4.556 -0.000 0.000 0.294 77 H C 2.091 176.888 175.328 -0.885 0.000 1.064 77 H CA 1.781 57.437 56.048 -0.654 0.000 1.330 77 H CB -0.184 29.269 29.762 -0.515 0.000 1.395 77 H HN 0.811 nan 8.280 nan 0.000 0.541 78 G N -0.815 106.816 108.800 -1.948 0.000 2.469 78 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.219 78 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.219 78 G C 1.828 176.588 174.900 -0.234 0.000 1.150 78 G CA 1.419 45.559 45.100 -1.600 0.000 0.763 78 G HN 0.583 nan 8.290 nan 0.000 0.561 79 S N -0.414 115.221 115.700 -0.108 0.000 2.499 79 S HA 0.159 4.629 4.470 -0.000 0.000 0.225 79 S C 1.792 176.530 174.600 0.230 0.000 1.050 79 S CA 0.611 59.110 58.200 0.499 0.000 0.928 79 S CB 0.068 63.732 63.200 0.774 0.000 0.803 79 S HN 0.467 nan 8.310 nan 0.000 0.506 80 E N 1.943 122.126 120.200 -0.029 0.000 2.347 80 E HA -0.013 4.337 4.350 -0.000 0.000 0.196 80 E C 1.964 178.420 176.600 -0.239 0.000 1.008 80 E CA 1.053 57.411 56.400 -0.069 0.000 0.852 80 E CB -0.382 29.291 29.700 -0.045 0.000 0.783 80 E HN 0.807 nan 8.360 nan 0.000 0.505 81 M N -1.774 117.491 119.600 -0.560 0.000 2.549 81 M HA -0.049 4.431 4.480 -0.000 0.000 0.260 81 M C 0.908 176.728 176.300 -0.801 0.000 1.076 81 M CA 1.316 56.131 55.300 -0.809 0.000 1.090 81 M CB -0.317 31.496 32.600 -1.311 0.000 1.418 81 M HN 0.038 nan 8.290 nan 0.000 0.486 82 W N 1.265 122.456 121.300 -0.182 0.000 3.107 82 W HA 0.308 4.968 4.660 -0.000 0.000 0.293 82 W C 0.146 176.588 176.519 -0.128 0.000 1.239 82 W CA -0.788 56.463 57.345 -0.158 0.000 1.653 82 W CB -0.085 29.324 29.460 -0.086 0.000 1.068 82 W HN 0.161 nan 8.180 nan 0.000 0.615 83 N N 1.654 120.383 118.700 0.049 0.000 2.482 83 N HA 0.112 4.851 4.740 -0.000 0.000 0.260 83 N C -2.464 173.009 175.510 -0.060 0.000 1.236 83 N CA -1.512 51.547 53.050 0.015 0.000 0.938 83 N CB 0.414 38.912 38.487 0.019 0.000 1.128 83 N HN -0.441 nan 8.380 nan 0.000 0.448 84 P HA -0.029 nan 4.420 nan 0.000 0.264 84 P C -0.546 176.693 177.300 -0.102 0.000 1.183 84 P CA 0.180 63.220 63.100 -0.099 0.000 0.763 84 P CB 0.325 31.980 31.700 -0.075 0.000 0.807 85 N N 0.158 118.778 118.700 -0.134 0.000 2.338 85 N HA 0.124 4.864 4.740 -0.000 0.000 0.251 85 N C -0.632 174.818 175.510 -0.099 0.000 1.199 85 N CA -0.207 52.770 53.050 -0.121 0.000 0.879 85 N CB 0.204 38.597 38.487 -0.156 0.000 1.159 85 N HN 0.156 nan 8.380 nan 0.000 0.514 86 T N -0.102 114.400 114.554 -0.086 0.000 2.894 86 T HA 0.163 4.513 4.350 -0.000 0.000 0.309 86 T C -1.494 173.177 174.700 -0.047 0.000 1.208 86 T CA -0.648 61.416 62.100 -0.059 0.000 1.016 86 T CB 1.873 70.705 68.868 -0.061 0.000 1.192 86 T HN 0.042 nan 8.240 nan 0.000 0.491 87 D N 2.407 122.785 120.400 -0.037 0.000 2.571 87 D HA 0.056 4.696 4.640 -0.000 0.000 0.231 87 D C 0.124 176.408 176.300 -0.027 0.000 1.133 87 D CA 0.598 54.580 54.000 -0.031 0.000 0.862 87 D CB 0.676 41.457 40.800 -0.031 0.000 1.179 87 D HN 0.313 nan 8.370 nan 0.000 0.474 88 L N 1.450 122.661 121.223 -0.021 0.000 2.375 88 L HA 0.375 4.715 4.340 -0.000 0.000 0.271 88 L C 0.685 177.551 176.870 -0.008 0.000 1.107 88 L CA -0.056 54.776 54.840 -0.014 0.000 0.806 88 L CB 1.306 43.358 42.059 -0.012 0.000 1.146 88 L HN 0.325 nan 8.230 nan 0.000 0.447 89 S N 0.241 115.941 115.700 0.000 0.000 2.614 89 S HA 0.126 4.596 4.470 -0.000 0.000 0.280 89 S C 0.087 174.692 174.600 0.008 0.000 1.111 89 S CA -0.645 57.558 58.200 0.004 0.000 0.847 89 S CB 1.365 64.573 63.200 0.013 0.000 1.079 89 S HN 0.760 nan 8.310 nan 0.000 0.452 90 E N 0.798 120.993 120.200 -0.009 0.000 2.204 90 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 90 E C -0.198 176.401 176.600 -0.002 0.000 0.989 90 E CA 0.668 57.051 56.400 -0.028 0.000 0.824 90 E CB 0.063 29.725 29.700 -0.063 0.000 0.756 90 E HN 0.544 nan 8.360 nan 0.000 0.477 91 D N 0.322 120.744 120.400 0.037 0.000 2.508 91 D HA -0.019 4.621 4.640 -0.000 0.000 0.224 91 D C -0.000 176.436 176.300 0.228 0.000 1.171 91 D CA -0.225 53.836 54.000 0.101 0.000 1.006 91 D CB -0.120 40.753 40.800 0.123 0.000 1.073 91 D HN 0.137 nan 8.370 nan 0.000 0.513 92 c N 2.395 121.101 118.600 0.176 0.000 3.626 92 c HA 0.378 4.948 4.570 -0.000 0.000 0.276 92 c C 0.658 174.880 174.090 0.220 0.000 1.694 92 c CA -0.716 55.774 56.329 0.268 0.000 1.785 92 c CB -1.306 41.283 42.510 0.131 0.000 3.152 92 c HN 0.425 nan 8.230 nan 0.000 0.571 93 L N 2.494 123.621 121.223 -0.160 0.000 2.384 93 L HA 0.396 4.736 4.340 -0.000 0.000 0.258 93 L C -0.824 175.516 176.870 -0.883 0.000 1.266 93 L CA 0.505 55.029 54.840 -0.528 0.000 1.162 93 L CB -0.782 40.808 42.059 -0.783 0.000 1.375 93 L HN 0.373 nan 8.230 nan 0.000 0.420 94 Y N 1.782 122.063 120.300 -0.032 0.000 2.605 94 Y HA 0.712 5.262 4.550 -0.000 0.000 0.343 94 Y C -0.074 175.963 175.900 0.228 0.000 1.036 94 Y CA -1.299 56.836 58.100 0.058 0.000 1.065 94 Y CB 1.886 40.355 38.460 0.014 0.000 1.288 94 Y HN 0.163 nan 8.280 nan 0.000 0.481 95 L N -0.374 120.965 121.223 0.193 0.000 2.359 95 L HA 0.760 5.100 4.340 -0.000 0.000 0.256 95 L C -1.359 175.462 176.870 -0.082 0.000 1.026 95 L CA -1.251 53.596 54.840 0.012 0.000 0.828 95 L CB 1.747 43.645 42.059 -0.269 0.000 1.406 95 L HN 0.479 nan 8.230 nan 0.000 0.413 96 N N 0.095 118.747 118.700 -0.081 0.000 2.272 96 N HA 0.781 5.521 4.740 -0.000 0.000 0.305 96 N C -1.455 173.896 175.510 -0.266 0.000 1.103 96 N CA -0.475 52.427 53.050 -0.247 0.000 0.791 96 N CB 2.912 41.185 38.487 -0.356 0.000 1.356 96 N HN 0.512 nan 8.380 nan 0.000 0.486 97 V N 1.068 120.770 119.914 -0.353 0.000 2.638 97 V HA 0.449 4.569 4.120 -0.000 0.000 0.306 97 V C -0.991 175.051 176.094 -0.087 0.000 1.052 97 V CA -0.788 61.425 62.300 -0.144 0.000 0.885 97 V CB 2.422 34.088 31.823 -0.262 0.000 0.999 97 V HN 0.576 nan 8.190 nan 0.000 0.424 98 W N 5.958 127.347 121.300 0.149 0.000 2.471 98 W HA 0.734 5.394 4.660 -0.000 0.000 0.318 98 W C -0.450 176.164 176.519 0.158 0.000 1.034 98 W CA -0.547 56.890 57.345 0.153 0.000 1.224 98 W CB 2.102 31.623 29.460 0.101 0.000 1.335 98 W HN 0.624 nan 8.180 nan 0.000 0.452 99 I N 1.740 122.545 120.570 0.391 0.000 2.608 99 I HA 0.612 4.782 4.170 -0.000 0.000 0.295 99 I C -2.678 173.586 176.117 0.245 0.000 1.049 99 I CA -3.091 58.391 61.300 0.303 0.000 1.063 99 I CB 2.345 40.544 38.000 0.331 0.000 1.248 99 I HN -0.041 nan 8.210 nan 0.000 0.424 100 P HA 0.240 nan 4.420 nan 0.000 0.269 100 P C -1.048 176.335 177.300 0.139 0.000 1.215 100 P CA -0.154 63.032 63.100 0.143 0.000 0.780 100 P CB 0.771 32.540 31.700 0.114 0.000 0.898 101 A N 2.931 125.820 122.820 0.115 0.000 2.356 101 A HA 0.655 4.975 4.320 -0.000 0.000 0.310 101 A C -2.455 175.178 177.584 0.083 0.000 1.075 101 A CA -1.576 50.522 52.037 0.101 0.000 0.746 101 A CB 0.492 19.549 19.000 0.095 0.000 1.221 101 A HN 0.399 nan 8.150 nan 0.000 0.443 102 P HA 0.095 nan 4.420 nan 0.000 0.272 102 P C -0.309 177.043 177.300 0.086 0.000 1.223 102 P CA -0.341 62.803 63.100 0.075 0.000 0.784 102 P CB 0.557 32.293 31.700 0.060 0.000 0.923 103 K N 2.748 123.204 120.400 0.093 0.000 2.548 103 K HA -0.036 4.284 4.320 -0.000 0.000 0.277 103 K C -1.663 174.989 176.600 0.087 0.000 1.001 103 K CA -0.613 55.737 56.287 0.104 0.000 1.102 103 K CB -0.197 32.357 32.500 0.090 0.000 0.848 103 K HN 0.398 nan 8.250 nan 0.000 0.487 104 P HA 0.103 nan 4.420 nan 0.000 0.276 104 P C -0.422 176.917 177.300 0.065 0.000 1.261 104 P CA -0.364 62.783 63.100 0.078 0.000 0.800 104 P CB 1.004 32.755 31.700 0.086 0.000 1.066 105 K N 0.151 120.582 120.400 0.053 0.000 2.244 105 K HA 0.063 4.383 4.320 -0.000 0.000 0.200 105 K C 0.488 177.111 176.600 0.038 0.000 1.052 105 K CA 0.867 57.179 56.287 0.042 0.000 0.980 105 K CB 0.032 32.553 32.500 0.035 0.000 0.838 105 K HN 0.379 nan 8.250 nan 0.000 0.481 106 N N 0.035 118.759 118.700 0.041 0.000 2.658 106 N HA 0.134 4.874 4.740 -0.000 0.000 0.238 106 N C -1.641 173.888 175.510 0.033 0.000 1.495 106 N CA -0.038 53.033 53.050 0.034 0.000 0.883 106 N CB 0.695 39.198 38.487 0.027 0.000 1.463 106 N HN 0.044 nan 8.380 nan 0.000 0.531 107 A N 0.212 123.057 122.820 0.042 0.000 2.425 107 A HA 0.444 4.764 4.320 -0.000 0.000 0.249 107 A C 0.626 178.221 177.584 0.017 0.000 1.084 107 A CA 0.251 52.308 52.037 0.034 0.000 0.781 107 A CB 0.078 19.111 19.000 0.055 0.000 1.019 107 A HN 0.315 nan 8.150 nan 0.000 0.490 108 T N 1.483 116.027 114.554 -0.016 0.000 2.932 108 T HA 0.368 4.718 4.350 -0.000 0.000 0.312 108 T C 0.110 174.802 174.700 -0.014 0.000 1.071 108 T CA 0.193 62.268 62.100 -0.042 0.000 1.128 108 T CB 0.318 69.118 68.868 -0.113 0.000 0.984 108 T HN 0.440 nan 8.240 nan 0.000 0.549 109 V N 4.781 124.694 119.914 -0.001 0.000 2.459 109 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 109 V C -0.088 176.023 176.094 0.028 0.000 1.029 109 V CA -0.773 61.548 62.300 0.036 0.000 0.874 109 V CB 1.540 33.401 31.823 0.064 0.000 0.985 109 V HN 0.675 nan 8.190 nan 0.000 0.438 110 L N 5.867 127.116 121.223 0.043 0.000 2.280 110 L HA 0.578 4.918 4.340 -0.000 0.000 0.287 110 L C -0.653 176.392 176.870 0.291 0.000 1.023 110 L CA -0.249 54.604 54.840 0.022 0.000 0.819 110 L CB 1.430 43.347 42.059 -0.237 0.000 1.212 110 L HN 0.524 nan 8.230 nan 0.000 0.420 111 I N 3.514 124.303 120.570 0.365 0.000 2.330 111 I HA 0.189 4.359 4.170 -0.000 0.000 0.289 111 I C -0.455 175.981 176.117 0.532 0.000 1.001 111 I CA -0.390 61.144 61.300 0.389 0.000 1.193 111 I CB 1.121 39.218 38.000 0.162 0.000 1.345 111 I HN 0.622 nan 8.210 nan 0.000 0.461 112 W N 8.511 129.962 121.300 0.251 0.000 2.315 112 W HA 0.562 5.222 4.660 -0.000 0.000 0.316 112 W C -1.429 175.000 176.519 -0.150 0.000 1.211 112 W CA -0.571 56.666 57.345 -0.179 0.000 1.201 112 W CB 1.198 30.540 29.460 -0.196 0.000 1.184 112 W HN 0.342 nan 8.180 nan 0.000 0.544 113 I N 8.811 128.750 120.570 -1.053 0.000 2.448 113 I HA 0.061 4.231 4.170 -0.000 0.000 0.281 113 I C -0.381 174.952 176.117 -1.307 0.000 1.027 113 I CA -1.080 59.689 61.300 -0.885 0.000 1.111 113 I CB 0.855 38.490 38.000 -0.610 0.000 1.236 113 I HN 0.294 nan 8.210 nan 0.000 0.452 114 Y N 4.556 124.386 120.300 -0.783 0.000 2.426 114 Y HA 0.695 5.245 4.550 -0.000 0.000 0.344 114 Y C 0.742 176.479 175.900 -0.271 0.000 1.256 114 Y CA -0.729 57.020 58.100 -0.584 0.000 1.451 114 Y CB 0.008 38.373 38.460 -0.157 0.000 1.342 114 Y HN 0.498 nan 8.280 nan 0.000 0.600 115 G N -0.875 107.940 108.800 0.025 0.000 2.583 115 G HA2 0.502 4.462 3.960 -0.000 0.000 0.280 115 G HA3 0.502 4.462 3.960 -0.000 0.000 0.280 115 G C 0.172 175.117 174.900 0.075 0.000 1.376 115 G CA -0.947 44.124 45.100 -0.048 0.000 1.043 115 G HN 1.705 nan 8.290 nan 0.000 0.538 116 G N -2.721 106.024 108.800 -0.091 0.000 2.334 116 G HA2 0.419 4.379 3.960 -0.000 0.000 0.222 116 G HA3 0.419 4.379 3.960 -0.000 0.000 0.222 116 G C 0.989 175.825 174.900 -0.106 0.000 1.077 116 G CA 0.674 45.735 45.100 -0.065 0.000 0.861 116 G HN 2.276 nan 8.290 nan 0.000 0.508 117 G N -0.352 108.295 108.800 -0.254 0.000 2.269 117 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.277 117 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.277 117 G C 0.941 175.849 174.900 0.012 0.000 1.008 117 G CA 0.836 45.803 45.100 -0.222 0.000 0.774 117 G HN 1.782 nan 8.290 nan 0.000 0.511 118 F N -2.893 117.094 119.950 0.062 0.000 2.871 118 F HA -0.266 4.261 4.527 -0.000 0.000 0.326 118 F C 1.726 177.614 175.800 0.147 0.000 0.675 118 F CA 1.944 59.986 58.000 0.070 0.000 1.188 118 F CB -1.550 37.281 39.000 -0.282 0.000 1.567 118 F HN 0.443 nan 8.300 nan 0.000 0.325 119 Q N -0.926 119.015 119.800 0.235 0.000 2.322 119 Q HA 0.295 4.635 4.340 -0.000 0.000 0.250 119 Q C 1.274 177.358 176.000 0.140 0.000 0.853 119 Q CA 1.364 57.289 55.803 0.203 0.000 0.951 119 Q CB 0.815 29.638 28.738 0.142 0.000 1.114 119 Q HN 0.582 nan 8.270 nan 0.000 0.523 120 T N -3.052 111.564 114.554 0.104 0.000 2.696 120 T HA 0.771 5.121 4.350 -0.000 0.000 0.291 120 T C 0.086 174.807 174.700 0.036 0.000 1.095 120 T CA -0.346 61.785 62.100 0.051 0.000 1.026 120 T CB 2.229 71.112 68.868 0.025 0.000 1.390 120 T HN 0.374 nan 8.240 nan 0.000 0.513 121 G N -0.865 107.878 108.800 -0.094 0.000 2.570 121 G HA2 0.409 4.369 3.960 -0.000 0.000 0.686 121 G HA3 0.409 4.369 3.960 -0.000 0.000 0.686 121 G C -0.477 173.861 174.900 -0.935 0.000 1.257 121 G CA -0.029 44.860 45.100 -0.350 0.000 0.846 121 G HN 1.708 nan 8.290 nan 0.000 0.627 122 T N -1.560 112.251 114.554 -1.237 0.000 2.893 122 T HA 0.651 5.001 4.350 -0.000 0.000 0.337 122 T C 1.408 175.855 174.700 -0.422 0.000 1.587 122 T CA 0.916 62.438 62.100 -0.963 0.000 1.066 122 T CB 1.002 69.650 68.868 -0.366 0.000 1.414 122 T HN 2.152 nan 8.240 nan 0.000 0.488 123 S N 1.051 116.768 115.700 0.028 0.000 2.489 123 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 123 S C 1.799 176.504 174.600 0.175 0.000 0.995 123 S CA 1.145 59.579 58.200 0.390 0.000 0.934 123 S CB -0.378 63.119 63.200 0.494 0.000 0.771 123 S HN 0.847 nan 8.310 nan 0.000 0.522 124 S N 1.338 116.914 115.700 -0.207 0.000 2.603 124 S HA 0.300 4.770 4.470 -0.000 0.000 0.220 124 S C 0.608 174.830 174.600 -0.630 0.000 0.967 124 S CA -0.470 57.206 58.200 -0.873 0.000 0.920 124 S CB -0.771 61.789 63.200 -1.067 0.000 0.773 124 S HN 0.488 nan 8.310 nan 0.000 0.529 125 L N 1.857 122.845 121.223 -0.391 0.000 2.506 125 L HA 0.092 4.432 4.340 -0.000 0.000 0.281 125 L C 2.051 178.630 176.870 -0.484 0.000 1.228 125 L CA -0.015 54.520 54.840 -0.508 0.000 0.850 125 L CB 0.133 41.699 42.059 -0.822 0.000 1.110 125 L HN 0.319 nan 8.230 nan 0.000 0.496 126 H N 2.419 121.204 119.070 -0.475 0.000 2.426 126 H HA -0.146 4.410 4.556 -0.000 0.000 0.298 126 H C 1.518 176.581 175.328 -0.443 0.000 1.107 126 H CA 2.106 57.937 56.048 -0.363 0.000 1.298 126 H CB 0.176 29.767 29.762 -0.284 0.000 1.377 126 H HN 0.450 nan 8.280 nan 0.000 0.519 127 V N -1.889 117.605 119.914 -0.699 0.000 3.573 127 V HA -0.001 4.119 4.120 -0.000 0.000 0.270 127 V C 0.573 176.056 176.094 -1.018 0.000 1.221 127 V CA 0.615 62.456 62.300 -0.765 0.000 1.163 127 V CB -0.928 30.502 31.823 -0.655 0.000 0.847 127 V HN 0.288 nan 8.190 nan 0.000 0.468 128 Y N -0.103 119.591 120.300 -1.010 0.000 2.607 128 Y HA 0.460 5.010 4.550 -0.000 0.000 0.266 128 Y C 0.790 176.073 175.900 -1.028 0.000 1.178 128 Y CA -1.979 55.161 58.100 -1.599 0.000 1.226 128 Y CB -0.548 37.420 38.460 -0.820 0.000 1.144 128 Y HN 0.229 nan 8.280 nan 0.000 0.528 129 D N 0.923 120.939 120.400 -0.640 0.000 2.363 129 D HA 0.065 4.705 4.640 -0.000 0.000 0.263 129 D C 1.351 177.171 176.300 -0.800 0.000 1.258 129 D CA 0.396 54.054 54.000 -0.570 0.000 0.907 129 D CB 1.157 41.646 40.800 -0.517 0.000 1.107 129 D HN 0.471 nan 8.370 nan 0.000 0.495 130 G N 3.736 111.545 108.800 -1.652 0.000 3.124 130 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.212 130 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.212 130 G C 1.383 175.614 174.900 -1.115 0.000 1.181 130 G CA 0.178 44.554 45.100 -1.207 0.000 0.803 130 G HN 0.579 nan 8.290 nan 0.000 0.529 131 K N -0.304 119.360 120.400 -1.226 0.000 2.148 131 K HA 0.021 4.341 4.320 -0.000 0.000 0.204 131 K C 1.756 178.171 176.600 -0.309 0.000 1.050 131 K CA 0.579 56.501 56.287 -0.609 0.000 0.942 131 K CB -0.459 31.784 32.500 -0.428 0.000 0.724 131 K HN 0.357 nan 8.250 nan 0.000 0.446 132 F N 1.817 121.571 119.950 -0.327 0.000 2.102 132 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 132 F C 2.334 178.037 175.800 -0.161 0.000 1.105 132 F CA 0.506 58.342 58.000 -0.273 0.000 1.239 132 F CB -0.217 38.663 39.000 -0.200 0.000 0.991 132 F HN -0.117 nan 8.300 nan 0.000 0.474 133 L N -0.111 121.122 121.223 0.017 0.000 2.046 133 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 133 L C 2.781 179.649 176.870 -0.004 0.000 1.077 133 L CA 1.066 55.887 54.840 -0.033 0.000 0.747 133 L CB -0.891 41.090 42.059 -0.131 0.000 0.896 133 L HN 0.121 nan 8.230 nan 0.000 0.432 134 A N 0.156 122.974 122.820 -0.004 0.000 1.877 134 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 134 A C 2.332 179.957 177.584 0.067 0.000 1.186 134 A CA 1.952 54.026 52.037 0.061 0.000 0.620 134 A CB -0.479 18.596 19.000 0.126 0.000 0.822 134 A HN 0.312 nan 8.150 nan 0.000 0.443 135 R N -0.070 120.462 120.500 0.052 0.000 2.070 135 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 135 R C 1.846 178.206 176.300 0.101 0.000 1.138 135 R CA 2.408 58.549 56.100 0.068 0.000 0.936 135 R CB -1.206 29.104 30.300 0.016 0.000 0.839 135 R HN 0.227 nan 8.270 nan 0.000 0.429 136 V N 0.894 120.878 119.914 0.117 0.000 2.358 136 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 136 V C 1.607 177.745 176.094 0.074 0.000 1.047 136 V CA 1.993 64.365 62.300 0.121 0.000 1.035 136 V CB -0.402 31.500 31.823 0.131 0.000 0.658 136 V HN 0.349 nan 8.190 nan 0.000 0.452 137 E N -0.892 119.339 120.200 0.051 0.000 2.498 137 E HA 0.175 4.525 4.350 -0.000 0.000 0.203 137 E C 0.302 176.923 176.600 0.035 0.000 1.013 137 E CA -0.235 56.186 56.400 0.035 0.000 0.927 137 E CB 0.373 30.078 29.700 0.009 0.000 1.012 137 E HN 0.307 nan 8.360 nan 0.000 0.482 138 R N 0.102 120.631 120.500 0.049 0.000 3.531 138 R HA -0.127 4.213 4.340 -0.000 0.000 0.280 138 R C 0.125 176.453 176.300 0.046 0.000 1.130 138 R CA 0.723 56.857 56.100 0.057 0.000 0.757 138 R CB -2.897 27.438 30.300 0.058 0.000 1.218 138 R HN 0.129 nan 8.270 nan 0.000 0.454 139 V N -2.392 117.543 119.914 0.035 0.000 2.975 139 V HA 0.681 4.801 4.120 -0.000 0.000 0.318 139 V C 1.137 177.275 176.094 0.073 0.000 1.077 139 V CA -1.141 61.175 62.300 0.025 0.000 1.000 139 V CB 2.723 34.531 31.823 -0.025 0.000 1.066 139 V HN 0.115 nan 8.190 nan 0.000 0.452 140 I N 1.698 122.321 120.570 0.088 0.000 2.353 140 I HA 0.462 4.632 4.170 -0.000 0.000 0.293 140 I C -0.619 175.599 176.117 0.168 0.000 0.992 140 I CA -0.616 60.773 61.300 0.148 0.000 1.268 140 I CB 1.836 39.918 38.000 0.136 0.000 1.387 140 I HN 0.420 nan 8.210 nan 0.000 0.478 141 V N 7.333 127.411 119.914 0.273 0.000 2.459 141 V HA 0.463 4.583 4.120 -0.000 0.000 0.295 141 V C -0.137 176.252 176.094 0.491 0.000 1.029 141 V CA -0.608 61.905 62.300 0.354 0.000 0.874 141 V CB 1.952 33.965 31.823 0.315 0.000 0.985 141 V HN 0.388 nan 8.190 nan 0.000 0.438 142 V N 3.855 124.023 119.914 0.424 0.000 2.656 142 V HA 0.811 4.931 4.120 -0.000 0.000 0.307 142 V C -0.174 176.168 176.094 0.414 0.000 1.051 142 V CA -0.359 62.149 62.300 0.346 0.000 0.893 142 V CB 2.321 34.259 31.823 0.192 0.000 0.999 142 V HN 1.026 nan 8.190 nan 0.000 0.426 143 S N 4.999 120.929 115.700 0.383 0.000 2.564 143 S HA 0.931 5.401 4.470 -0.000 0.000 0.274 143 S C -0.928 173.826 174.600 0.256 0.000 1.124 143 S CA -0.810 57.634 58.200 0.407 0.000 0.869 143 S CB 2.472 66.049 63.200 0.627 0.000 1.105 143 S HN 0.961 nan 8.310 nan 0.000 0.472 144 M N 1.088 120.831 119.600 0.238 0.000 2.593 144 M HA 0.649 5.129 4.480 -0.000 0.000 0.290 144 M C -2.155 174.384 176.300 0.398 0.000 1.244 144 M CA -0.594 54.842 55.300 0.226 0.000 0.857 144 M CB 1.274 33.870 32.600 -0.006 0.000 1.738 144 M HN 0.575 nan 8.290 nan 0.000 0.461 145 N N 2.463 121.433 118.700 0.450 0.000 2.456 145 N HA 0.660 5.400 4.740 -0.000 0.000 0.288 145 N C -1.513 174.246 175.510 0.415 0.000 1.059 145 N CA 0.061 53.386 53.050 0.458 0.000 0.946 145 N CB 0.882 39.569 38.487 0.332 0.000 1.150 145 N HN 0.729 nan 8.380 nan 0.000 0.479 146 Y N -1.564 118.915 120.300 0.299 0.000 2.545 146 Y HA 0.581 5.131 4.550 -0.000 0.000 0.348 146 Y C 0.001 176.023 175.900 0.204 0.000 1.002 146 Y CA -1.359 56.858 58.100 0.195 0.000 1.039 146 Y CB 0.956 39.471 38.460 0.092 0.000 1.271 146 Y HN 0.181 nan 8.280 nan 0.000 0.467 147 R N 1.891 122.517 120.500 0.210 0.000 2.570 147 R HA 0.454 4.794 4.340 -0.000 0.000 0.277 147 R C -0.286 176.159 176.300 0.241 0.000 1.039 147 R CA -0.105 56.065 56.100 0.118 0.000 1.065 147 R CB 0.663 30.979 30.300 0.026 0.000 0.964 147 R HN 0.713 nan 8.270 nan 0.000 0.428 148 V N -0.310 119.743 119.914 0.233 0.000 3.158 148 V HA 0.897 5.017 4.120 -0.000 0.000 0.315 148 V C 0.717 177.027 176.094 0.359 0.000 1.148 148 V CA -0.184 62.372 62.300 0.427 0.000 1.042 148 V CB 1.222 33.221 31.823 0.293 0.000 1.101 148 V HN 0.981 nan 8.190 nan 0.000 0.448 149 G N 0.497 109.559 108.800 0.436 0.000 2.601 149 G HA2 0.051 4.011 3.960 -0.000 0.000 0.261 149 G HA3 0.051 4.011 3.960 -0.000 0.000 0.261 149 G C 0.969 176.028 174.900 0.265 0.000 1.289 149 G CA 0.870 46.172 45.100 0.337 0.000 0.920 149 G HN 2.207 nan 8.290 nan 0.000 0.571 150 A N -1.032 121.731 122.820 -0.094 0.000 1.933 150 A HA 0.190 4.510 4.320 -0.000 0.000 0.218 150 A C 2.670 180.254 177.584 -0.001 0.000 1.175 150 A CA 2.217 53.942 52.037 -0.521 0.000 0.628 150 A CB -0.367 18.042 19.000 -0.984 0.000 0.814 150 A HN 1.052 nan 8.150 nan 0.000 0.444 151 L N -1.058 120.192 121.223 0.044 0.000 2.265 151 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 151 L C 2.452 179.335 176.870 0.021 0.000 1.117 151 L CA 0.965 55.798 54.840 -0.011 0.000 0.782 151 L CB -0.314 41.670 42.059 -0.125 0.000 0.914 151 L HN 0.510 nan 8.230 nan 0.000 0.441 152 G N -1.941 106.888 108.800 0.047 0.000 2.762 152 G HA2 0.020 3.979 3.960 -0.000 0.000 0.209 152 G HA3 0.020 3.979 3.960 -0.000 0.000 0.209 152 G C 0.830 175.383 174.900 -0.579 0.000 1.134 152 G CA -0.031 44.965 45.100 -0.173 0.000 0.781 152 G HN 0.293 nan 8.290 nan 0.000 0.528 153 F N 0.011 120.043 119.950 0.137 0.000 2.899 153 F HA 0.401 4.928 4.527 -0.000 0.000 0.337 153 F C 0.536 176.437 175.800 0.170 0.000 1.129 153 F CA -0.993 57.085 58.000 0.130 0.000 1.128 153 F CB 0.386 39.459 39.000 0.123 0.000 1.154 153 F HN -0.032 nan 8.300 nan 0.000 0.531 154 L N 2.096 123.433 121.223 0.191 0.000 2.525 154 L HA 0.497 4.837 4.340 -0.000 0.000 0.278 154 L C -0.133 176.799 176.870 0.102 0.000 1.218 154 L CA 0.012 54.910 54.840 0.096 0.000 0.878 154 L CB 0.597 42.507 42.059 -0.248 0.000 1.127 154 L HN 0.105 nan 8.230 nan 0.000 0.492 155 A N 5.650 128.554 122.820 0.140 0.000 2.393 155 A HA 0.752 5.072 4.320 -0.000 0.000 0.306 155 A C -1.074 176.528 177.584 0.029 0.000 1.050 155 A CA -0.540 51.544 52.037 0.079 0.000 0.724 155 A CB 1.519 20.585 19.000 0.110 0.000 1.248 155 A HN 0.664 nan 8.150 nan 0.000 0.424 156 L N 3.884 125.109 121.223 0.003 0.000 2.480 156 L HA 0.348 4.688 4.340 -0.000 0.000 0.253 156 L C -2.342 174.528 176.870 0.001 0.000 1.324 156 L CA -1.680 53.152 54.840 -0.013 0.000 0.916 156 L CB 1.431 43.466 42.059 -0.041 0.000 1.160 156 L HN 0.507 nan 8.230 nan 0.000 0.503 157 P HA 0.038 nan 4.420 nan 0.000 0.257 157 P C 1.002 178.309 177.300 0.012 0.000 1.153 157 P CA 1.613 64.725 63.100 0.019 0.000 0.762 157 P CB 0.564 32.272 31.700 0.014 0.000 0.743 158 G N 2.441 111.253 108.800 0.020 0.000 2.268 158 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.240 158 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.240 158 G C 0.374 175.278 174.900 0.007 0.000 1.010 158 G CA -0.070 45.038 45.100 0.013 0.000 0.618 158 G HN 0.720 nan 8.290 nan 0.000 0.516 159 N N 1.670 120.372 118.700 0.003 0.000 2.414 159 N HA 0.472 5.212 4.740 -0.000 0.000 0.256 159 N C -1.343 174.167 175.510 -0.001 0.000 1.029 159 N CA -1.923 51.125 53.050 -0.004 0.000 0.948 159 N CB 1.760 40.239 38.487 -0.014 0.000 1.102 159 N HN 0.032 nan 8.380 nan 0.000 0.496 160 P HA -0.054 nan 4.420 nan 0.000 0.225 160 P C 0.567 177.869 177.300 0.005 0.000 1.148 160 P CA 0.858 63.954 63.100 -0.006 0.000 0.779 160 P CB 0.490 32.182 31.700 -0.013 0.000 0.780 161 E N -0.455 119.749 120.200 0.008 0.000 2.208 161 E HA 0.043 4.393 4.350 -0.000 0.000 0.193 161 E C 0.918 177.540 176.600 0.037 0.000 0.988 161 E CA 0.706 57.122 56.400 0.026 0.000 0.828 161 E CB -0.189 29.518 29.700 0.013 0.000 0.763 161 E HN 0.142 nan 8.360 nan 0.000 0.478 162 A N 1.096 123.914 122.820 -0.002 0.000 3.200 162 A HA 0.258 4.578 4.320 -0.000 0.000 0.274 162 A C -2.206 175.375 177.584 -0.006 0.000 1.220 162 A CA -0.759 51.263 52.037 -0.026 0.000 0.904 162 A CB 0.657 19.546 19.000 -0.185 0.000 1.415 162 A HN -0.114 nan 8.150 nan 0.000 0.630 163 P HA 0.199 nan 4.420 nan 0.000 0.227 163 P C 0.897 178.246 177.300 0.082 0.000 1.161 163 P CA 1.716 64.847 63.100 0.051 0.000 0.788 163 P CB 0.303 32.036 31.700 0.055 0.000 0.822 164 G N 0.674 109.525 108.800 0.084 0.000 2.662 164 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 164 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 164 G C -0.186 174.771 174.900 0.094 0.000 1.271 164 G CA -0.306 44.856 45.100 0.103 0.000 0.816 164 G HN 0.109 nan 8.290 nan 0.000 0.608 165 N N -1.515 117.211 118.700 0.044 0.000 2.753 165 N HA -0.238 4.502 4.740 -0.000 0.000 0.251 165 N C 1.641 176.984 175.510 -0.278 0.000 1.097 165 N CA 2.077 55.047 53.050 -0.133 0.000 0.786 165 N CB -1.178 37.194 38.487 -0.191 0.000 1.137 165 N HN 0.742 nan 8.380 nan 0.000 0.566 166 M N -0.308 119.153 119.600 -0.231 0.000 2.144 166 M HA -0.059 4.421 4.480 -0.000 0.000 0.260 166 M C 2.389 178.558 176.300 -0.219 0.000 1.067 166 M CA 2.263 57.505 55.300 -0.096 0.000 1.095 166 M CB -0.610 31.935 32.600 -0.091 0.000 1.365 166 M HN 0.347 nan 8.290 nan 0.000 0.406 167 G N -0.383 108.024 108.800 -0.656 0.000 2.422 167 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.218 167 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.218 167 G C 1.593 176.392 174.900 -0.169 0.000 1.146 167 G CA 0.620 45.541 45.100 -0.298 0.000 0.769 167 G HN 0.408 nan 8.290 nan 0.000 0.547 168 L N -0.906 120.099 121.223 -0.363 0.000 2.093 168 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 168 L C 2.624 179.247 176.870 -0.412 0.000 1.085 168 L CA 0.714 55.218 54.840 -0.559 0.000 0.755 168 L CB -0.341 40.982 42.059 -1.227 0.000 0.904 168 L HN 0.171 nan 8.230 nan 0.000 0.435 169 F N 0.159 119.983 119.950 -0.209 0.000 2.293 169 F HA -0.206 4.320 4.527 -0.000 0.000 0.300 169 F C 2.245 178.100 175.800 0.092 0.000 1.086 169 F CA 0.787 58.803 58.000 0.026 0.000 1.375 169 F CB -0.166 38.853 39.000 0.033 0.000 1.045 169 F HN 0.148 nan 8.300 nan 0.000 0.516 170 D N 0.062 120.600 120.400 0.230 0.000 2.097 170 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 170 D C 2.148 178.609 176.300 0.268 0.000 0.989 170 D CA 1.202 55.387 54.000 0.309 0.000 0.827 170 D CB -0.578 40.408 40.800 0.310 0.000 0.966 170 D HN 0.342 nan 8.370 nan 0.000 0.456 171 Q N 0.373 120.244 119.800 0.117 0.000 2.077 171 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 171 Q C 2.253 178.265 176.000 0.019 0.000 0.989 171 Q CA 1.523 57.322 55.803 -0.005 0.000 0.853 171 Q CB -0.168 28.540 28.738 -0.051 0.000 0.907 171 Q HN 0.355 nan 8.270 nan 0.000 0.418 172 Q N 0.267 120.184 119.800 0.195 0.000 2.096 172 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 172 Q C 2.051 178.161 176.000 0.183 0.000 0.982 172 Q CA 1.098 57.044 55.803 0.239 0.000 0.850 172 Q CB -0.072 28.930 28.738 0.440 0.000 0.901 172 Q HN 0.300 nan 8.270 nan 0.000 0.422 173 L N 0.362 121.722 121.223 0.228 0.000 2.131 173 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 173 L C 2.135 179.065 176.870 0.100 0.000 1.092 173 L CA 2.036 57.018 54.840 0.236 0.000 0.759 173 L CB -0.714 41.561 42.059 0.360 0.000 0.903 173 L HN 0.271 nan 8.230 nan 0.000 0.435 174 A N -0.844 121.853 122.820 -0.204 0.000 1.930 174 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 174 A C 2.191 179.723 177.584 -0.087 0.000 1.175 174 A CA 1.581 53.322 52.037 -0.494 0.000 0.627 174 A CB -0.700 17.797 19.000 -0.839 0.000 0.815 174 A HN 0.475 nan 8.150 nan 0.000 0.443 175 L N -0.888 120.308 121.223 -0.045 0.000 2.093 175 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 175 L C 2.841 179.765 176.870 0.090 0.000 1.085 175 L CA 1.728 56.577 54.840 0.015 0.000 0.755 175 L CB -0.635 41.406 42.059 -0.030 0.000 0.904 175 L HN 0.574 nan 8.230 nan 0.000 0.435 176 Q N -0.233 119.635 119.800 0.113 0.000 2.084 176 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 176 Q C 2.206 178.277 176.000 0.118 0.000 0.978 176 Q CA 1.958 57.831 55.803 0.117 0.000 0.844 176 Q CB -0.269 28.553 28.738 0.139 0.000 0.898 176 Q HN 0.535 nan 8.270 nan 0.000 0.426 177 W N 0.233 121.526 121.300 -0.012 0.000 2.338 177 W HA -0.241 4.419 4.660 -0.000 0.000 0.304 177 W C 1.783 178.290 176.519 -0.021 0.000 1.212 177 W CA 1.731 59.070 57.345 -0.009 0.000 1.264 177 W CB -0.218 29.223 29.460 -0.032 0.000 1.142 177 W HN -0.024 nan 8.180 nan 0.000 0.512 178 V N 0.737 120.799 119.914 0.248 0.000 2.358 178 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 178 V C 2.550 178.610 176.094 -0.056 0.000 1.047 178 V CA 1.982 64.346 62.300 0.106 0.000 1.035 178 V CB -1.037 30.888 31.823 0.170 0.000 0.658 178 V HN 0.177 nan 8.190 nan 0.000 0.452 179 Q N 0.424 120.216 119.800 -0.013 0.000 2.061 179 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 179 Q C 2.237 178.183 176.000 -0.091 0.000 0.984 179 Q CA 1.698 57.485 55.803 -0.027 0.000 0.846 179 Q CB -0.349 28.396 28.738 0.012 0.000 0.902 179 Q HN 0.601 nan 8.270 nan 0.000 0.421 180 K N -0.190 120.122 120.400 -0.148 0.000 2.418 180 K HA 0.044 4.364 4.320 -0.000 0.000 0.195 180 K C 1.163 177.578 176.600 -0.309 0.000 1.035 180 K CA 0.430 56.599 56.287 -0.197 0.000 1.003 180 K CB 0.332 32.726 32.500 -0.178 0.000 0.793 180 K HN 0.165 nan 8.250 nan 0.000 0.494 181 N N -0.115 118.298 118.700 -0.479 0.000 2.211 181 N HA 0.017 4.757 4.740 -0.000 0.000 0.216 181 N C 1.274 176.631 175.510 -0.255 0.000 1.240 181 N CA 0.105 52.831 53.050 -0.539 0.000 0.895 181 N CB 0.433 38.183 38.487 -1.229 0.000 1.102 181 N HN -0.025 nan 8.380 nan 0.000 0.498 182 I N 2.472 122.914 120.570 -0.214 0.000 2.567 182 I HA -0.113 4.057 4.170 -0.000 0.000 0.257 182 I C 2.152 178.331 176.117 0.103 0.000 1.184 182 I CA 0.583 61.887 61.300 0.007 0.000 1.451 182 I CB -0.197 37.804 38.000 0.001 0.000 1.089 182 I HN 0.065 nan 8.210 nan 0.000 0.441 183 A N 0.259 123.090 122.820 0.018 0.000 1.902 183 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 183 A C 2.490 180.082 177.584 0.014 0.000 1.181 183 A CA 1.595 53.640 52.037 0.013 0.000 0.623 183 A CB -1.147 17.838 19.000 -0.025 0.000 0.818 183 A HN 0.454 nan 8.150 nan 0.000 0.443 184 A N -1.642 121.164 122.820 -0.024 0.000 2.131 184 A HA 0.028 4.348 4.320 -0.000 0.000 0.220 184 A C 1.537 178.970 177.584 -0.252 0.000 1.158 184 A CA 1.260 53.203 52.037 -0.156 0.000 0.665 184 A CB -0.674 18.168 19.000 -0.264 0.000 0.795 184 A HN 0.488 nan 8.150 nan 0.000 0.460 185 F N -1.198 118.699 119.950 -0.087 0.000 2.727 185 F HA 0.378 4.905 4.527 -0.000 0.000 0.302 185 F C 1.712 177.511 175.800 -0.002 0.000 1.097 185 F CA 0.452 58.415 58.000 -0.063 0.000 1.330 185 F CB 0.228 39.174 39.000 -0.090 0.000 1.084 185 F HN 0.317 nan 8.300 nan 0.000 0.578 186 G N 0.420 109.299 108.800 0.131 0.000 2.130 186 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 186 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 186 G C 0.426 175.386 174.900 0.099 0.000 0.999 186 G CA -0.252 44.905 45.100 0.096 0.000 0.686 186 G HN 0.726 nan 8.290 nan 0.000 0.515 187 G N -0.728 108.136 108.800 0.107 0.000 2.441 187 G HA2 0.562 4.522 3.960 -0.000 0.000 0.334 187 G HA3 0.562 4.522 3.960 -0.000 0.000 0.334 187 G C -0.371 174.557 174.900 0.047 0.000 1.161 187 G CA -0.246 44.902 45.100 0.079 0.000 0.935 187 G HN 0.479 nan 8.290 nan 0.000 0.488 188 N N 1.590 120.309 118.700 0.032 0.000 2.485 188 N HA 0.269 5.009 4.740 -0.000 0.000 0.243 188 N C -1.444 174.073 175.510 0.013 0.000 0.987 188 N CA -2.097 50.963 53.050 0.017 0.000 0.940 188 N CB 2.062 40.555 38.487 0.010 0.000 1.122 188 N HN 0.142 nan 8.380 nan 0.000 0.509 189 P HA -0.109 nan 4.420 nan 0.000 0.231 189 P C 0.236 177.540 177.300 0.007 0.000 1.158 189 P CA 1.006 64.111 63.100 0.008 0.000 0.763 189 P CB 0.269 31.965 31.700 -0.007 0.000 0.805 190 K N -0.706 119.694 120.400 0.000 0.000 2.393 190 K HA 0.126 4.446 4.320 -0.000 0.000 0.193 190 K C 0.822 177.412 176.600 -0.017 0.000 1.026 190 K CA 0.236 56.518 56.287 -0.008 0.000 1.064 190 K CB 0.264 32.759 32.500 -0.008 0.000 0.833 190 K HN -0.069 nan 8.250 nan 0.000 0.521 191 S N 1.431 117.122 115.700 -0.014 0.000 2.060 191 S HA 0.255 4.725 4.470 -0.000 0.000 0.156 191 S C -1.058 173.530 174.600 -0.019 0.000 1.690 191 S CA -0.568 57.612 58.200 -0.033 0.000 1.238 191 S CB 0.336 63.508 63.200 -0.047 0.000 1.150 191 S HN -0.130 nan 8.310 nan 0.000 0.437 192 V N 3.492 123.412 119.914 0.011 0.000 2.409 192 V HA 0.521 4.641 4.120 -0.000 0.000 0.291 192 V C 0.066 176.211 176.094 0.086 0.000 1.020 192 V CA -0.477 61.855 62.300 0.054 0.000 0.848 192 V CB 1.819 33.700 31.823 0.098 0.000 0.990 192 V HN 0.627 nan 8.190 nan 0.000 0.430 193 T N 6.622 121.207 114.554 0.051 0.000 2.779 193 T HA 0.610 4.959 4.350 -0.000 0.000 0.280 193 T C -0.274 174.492 174.700 0.111 0.000 0.987 193 T CA -0.317 61.827 62.100 0.072 0.000 0.966 193 T CB 0.890 69.745 68.868 -0.022 0.000 0.933 193 T HN 0.348 nan 8.240 nan 0.000 0.442 194 L N 4.947 126.235 121.223 0.109 0.000 2.312 194 L HA 0.714 5.054 4.340 -0.000 0.000 0.281 194 L C -0.520 176.497 176.870 0.247 0.000 1.070 194 L CA -0.890 53.995 54.840 0.075 0.000 0.805 194 L CB 0.484 42.383 42.059 -0.267 0.000 1.174 194 L HN 0.627 nan 8.230 nan 0.000 0.434 195 F N 0.688 120.646 119.950 0.014 0.000 2.608 195 F HA 0.942 5.469 4.527 -0.000 0.000 0.309 195 F C -0.387 175.362 175.800 -0.086 0.000 1.103 195 F CA -1.296 56.751 58.000 0.080 0.000 0.954 195 F CB 1.427 40.590 39.000 0.271 0.000 1.267 195 F HN 0.476 nan 8.300 nan 0.000 0.444 196 G N 1.458 110.046 108.800 -0.352 0.000 2.645 196 G HA2 0.531 4.490 3.960 -0.000 0.000 0.292 196 G HA3 0.531 4.490 3.960 -0.000 0.000 0.292 196 G C -2.438 172.125 174.900 -0.562 0.000 1.415 196 G CA -0.786 43.672 45.100 -1.070 0.000 0.785 196 G HN 0.869 nan 8.290 nan 0.000 0.483 197 E N -0.233 119.618 120.200 -0.581 0.000 2.343 197 E HA 0.594 4.944 4.350 -0.000 0.000 0.270 197 E C 0.607 177.112 176.600 -0.159 0.000 0.895 197 E CA 0.395 56.699 56.400 -0.160 0.000 0.767 197 E CB 2.301 32.043 29.700 0.071 0.000 1.248 197 E HN 1.317 nan 8.360 nan 0.000 0.440 198 S N 2.911 118.597 115.700 -0.022 0.000 4.059 198 S HA -0.393 4.077 4.470 -0.000 0.000 0.624 198 S C 1.473 176.128 174.600 0.091 0.000 2.019 198 S CA 2.408 60.664 58.200 0.094 0.000 4.197 198 S CB -1.706 61.469 63.200 -0.042 0.000 0.215 198 S HN 1.148 nan 8.310 nan 0.000 0.609 199 A N 1.396 124.122 122.820 -0.157 0.000 2.070 199 A HA 0.245 4.565 4.320 -0.000 0.000 0.220 199 A C 2.626 179.951 177.584 -0.431 0.000 1.159 199 A CA 2.270 54.044 52.037 -0.439 0.000 0.656 199 A CB -1.730 16.564 19.000 -1.177 0.000 0.800 199 A HN 1.755 nan 8.150 nan 0.000 0.453 200 G N -0.394 108.200 108.800 -0.344 0.000 2.404 200 G HA2 0.018 3.978 3.960 -0.000 0.000 0.215 200 G HA3 0.018 3.978 3.960 -0.000 0.000 0.215 200 G C 1.743 176.450 174.900 -0.322 0.000 1.174 200 G CA 1.270 46.117 45.100 -0.421 0.000 0.780 200 G HN 0.746 nan 8.290 nan 0.000 0.537 201 A N 1.156 123.838 122.820 -0.230 0.000 1.898 201 A HA 0.301 4.620 4.320 -0.000 0.000 0.216 201 A C 2.803 180.295 177.584 -0.152 0.000 1.181 201 A CA 2.171 54.103 52.037 -0.174 0.000 0.620 201 A CB -0.761 18.175 19.000 -0.106 0.000 0.819 201 A HN 0.776 nan 8.150 nan 0.000 0.442 202 A N -0.531 122.255 122.820 -0.057 0.000 1.933 202 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 202 A C 2.429 180.057 177.584 0.072 0.000 1.175 202 A CA 2.056 54.085 52.037 -0.012 0.000 0.628 202 A CB -0.784 18.291 19.000 0.125 0.000 0.814 202 A HN 0.448 nan 8.150 nan 0.000 0.444 203 S N -0.480 115.254 115.700 0.058 0.000 2.355 203 S HA -0.122 4.348 4.470 -0.000 0.000 0.222 203 S C 1.905 176.528 174.600 0.038 0.000 1.031 203 S CA 1.349 59.567 58.200 0.030 0.000 0.993 203 S CB -0.479 62.677 63.200 -0.073 0.000 0.859 203 S HN 0.344 nan 8.310 nan 0.000 0.453 204 V N 2.552 122.460 119.914 -0.011 0.000 2.287 204 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 204 V C 2.736 178.851 176.094 0.036 0.000 1.053 204 V CA 2.061 64.353 62.300 -0.013 0.000 1.027 204 V CB -1.088 30.663 31.823 -0.122 0.000 0.646 204 V HN 0.722 nan 8.190 nan 0.000 0.447 205 S N -0.358 115.327 115.700 -0.025 0.000 2.419 205 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 205 S C 1.908 176.775 174.600 0.445 0.000 1.016 205 S CA 1.447 59.693 58.200 0.075 0.000 0.974 205 S CB -0.545 62.393 63.200 -0.436 0.000 0.786 205 S HN 0.537 nan 8.310 nan 0.000 0.492 206 L N 0.316 121.718 121.223 0.298 0.000 2.240 206 L HA 0.033 4.373 4.340 -0.000 0.000 0.211 206 L C 2.790 179.727 176.870 0.112 0.000 1.106 206 L CA 0.954 55.910 54.840 0.193 0.000 0.793 206 L CB -0.563 41.579 42.059 0.138 0.000 0.927 206 L HN 0.402 nan 8.230 nan 0.000 0.446 207 H N -0.113 119.076 119.070 0.199 0.000 2.462 207 H HA -0.038 4.517 4.556 -0.000 0.000 0.292 207 H C 2.307 177.811 175.328 0.292 0.000 1.049 207 H CA 1.088 57.218 56.048 0.138 0.000 1.334 207 H CB 0.185 29.886 29.762 -0.101 0.000 1.404 207 H HN 0.320 nan 8.280 nan 0.000 0.544 208 L N 0.336 121.846 121.223 0.477 0.000 2.201 208 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 208 L C 2.140 179.262 176.870 0.420 0.000 1.105 208 L CA 0.645 55.831 54.840 0.577 0.000 0.775 208 L CB -0.093 42.315 42.059 0.581 0.000 0.913 208 L HN 0.191 nan 8.230 nan 0.000 0.440 209 L N -2.075 119.310 121.223 0.270 0.000 2.416 209 L HA 0.072 4.412 4.340 -0.000 0.000 0.216 209 L C 1.250 178.100 176.870 -0.032 0.000 1.098 209 L CA -0.013 54.901 54.840 0.124 0.000 0.840 209 L CB 0.008 42.045 42.059 -0.038 0.000 0.981 209 L HN 0.019 nan 8.230 nan 0.000 0.462 210 S N 0.409 116.016 115.700 -0.155 0.000 2.416 210 S HA 0.207 4.677 4.470 -0.000 0.000 0.287 210 S C -1.468 173.042 174.600 -0.150 0.000 1.139 210 S CA -1.455 56.509 58.200 -0.393 0.000 1.058 210 S CB 1.090 63.571 63.200 -1.198 0.000 0.967 210 S HN -0.091 nan 8.310 nan 0.000 0.495 211 P HA -0.094 nan 4.420 nan 0.000 0.216 211 P C 1.507 178.820 177.300 0.022 0.000 1.154 211 P CA 1.203 64.291 63.100 -0.021 0.000 0.865 211 P CB -0.079 31.588 31.700 -0.055 0.000 0.789 212 G N -1.335 107.454 108.800 -0.019 0.000 2.498 212 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 212 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 212 G C 1.382 176.359 174.900 0.128 0.000 1.119 212 G CA 0.801 45.938 45.100 0.063 0.000 0.766 212 G HN 0.258 nan 8.290 nan 0.000 0.552 213 S N -1.124 114.660 115.700 0.141 0.000 2.511 213 S HA 0.114 4.584 4.470 -0.000 0.000 0.214 213 S C 1.598 176.401 174.600 0.338 0.000 0.997 213 S CA 0.061 58.442 58.200 0.301 0.000 0.908 213 S CB -0.013 63.460 63.200 0.456 0.000 0.803 213 S HN 0.668 nan 8.310 nan 0.000 0.504 214 H N 2.953 122.087 119.070 0.107 0.000 2.325 214 H HA -0.157 4.399 4.556 -0.000 0.000 0.293 214 H C 1.983 177.228 175.328 -0.137 0.000 1.106 214 H CA 2.213 58.230 56.048 -0.051 0.000 1.247 214 H CB -0.055 29.679 29.762 -0.046 0.000 1.359 214 H HN 0.441 nan 8.280 nan 0.000 0.488 215 S N -0.377 115.413 115.700 0.150 0.000 2.593 215 S HA 0.070 4.540 4.470 -0.000 0.000 0.217 215 S C 1.415 176.047 174.600 0.053 0.000 0.966 215 S CA 0.149 58.399 58.200 0.084 0.000 0.914 215 S CB -0.048 63.219 63.200 0.112 0.000 0.776 215 S HN 0.467 nan 8.310 nan 0.000 0.523 216 L N 0.693 121.988 121.223 0.120 0.000 2.607 216 L HA 0.478 4.818 4.340 -0.000 0.000 0.228 216 L C 0.019 177.055 176.870 0.277 0.000 1.123 216 L CA -0.314 54.636 54.840 0.183 0.000 0.890 216 L CB -0.290 41.893 42.059 0.206 0.000 1.103 216 L HN 0.534 nan 8.230 nan 0.000 0.468 217 F N -4.572 115.361 119.950 -0.029 0.000 2.713 217 F HA 0.498 5.025 4.527 -0.000 0.000 0.311 217 F C 0.327 176.095 175.800 -0.054 0.000 1.141 217 F CA -0.907 57.071 58.000 -0.036 0.000 0.939 217 F CB 0.761 39.740 39.000 -0.034 0.000 1.325 217 F HN -0.338 nan 8.300 nan 0.000 0.453 218 T N -0.369 114.196 114.554 0.019 0.000 3.053 218 T HA 0.366 4.716 4.350 -0.000 0.000 0.236 218 T C 0.577 175.244 174.700 -0.054 0.000 0.996 218 T CA 0.468 62.503 62.100 -0.108 0.000 1.185 218 T CB 0.034 68.862 68.868 -0.067 0.000 0.892 218 T HN 0.494 nan 8.240 nan 0.000 0.432 219 R N -0.135 120.428 120.500 0.106 0.000 2.930 219 R HA 0.808 5.148 4.340 -0.000 0.000 0.257 219 R C -1.571 174.931 176.300 0.336 0.000 1.107 219 R CA -0.784 55.395 56.100 0.132 0.000 0.999 219 R CB 1.930 32.108 30.300 -0.203 0.000 1.209 219 R HN 0.327 nan 8.270 nan 0.000 0.486 220 A N 1.183 124.213 122.820 0.349 0.000 2.486 220 A HA 0.668 4.988 4.320 -0.000 0.000 0.300 220 A C -1.173 176.531 177.584 0.200 0.000 1.048 220 A CA -0.625 51.565 52.037 0.255 0.000 0.696 220 A CB 1.239 20.355 19.000 0.194 0.000 1.278 220 A HN 0.558 nan 8.150 nan 0.000 0.405 221 I N 2.006 122.635 120.570 0.098 0.000 2.447 221 I HA 0.336 4.506 4.170 -0.000 0.000 0.287 221 I C -1.461 174.656 176.117 -0.000 0.000 1.023 221 I CA -0.611 60.666 61.300 -0.037 0.000 1.083 221 I CB 1.827 39.820 38.000 -0.012 0.000 1.245 221 I HN 0.394 nan 8.210 nan 0.000 0.434 222 L N 6.793 127.966 121.223 -0.084 0.000 2.318 222 L HA 0.386 4.726 4.340 -0.000 0.000 0.277 222 L C -0.287 176.567 176.870 -0.027 0.000 1.008 222 L CA -0.188 54.586 54.840 -0.110 0.000 0.846 222 L CB 1.274 43.165 42.059 -0.279 0.000 1.220 222 L HN 0.497 nan 8.230 nan 0.000 0.423 223 Q N 1.993 121.842 119.800 0.082 0.000 2.368 223 Q HA 0.440 4.780 4.340 -0.000 0.000 0.256 223 Q C 0.065 176.112 176.000 0.079 0.000 0.980 223 Q CA -0.511 55.400 55.803 0.180 0.000 0.887 223 Q CB 1.156 30.098 28.738 0.341 0.000 1.221 223 Q HN 0.600 nan 8.270 nan 0.000 0.458 224 S N 1.372 117.106 115.700 0.056 0.000 3.608 224 S HA -0.130 4.340 4.470 -0.000 0.000 0.382 224 S C 0.008 174.781 174.600 0.288 0.000 0.945 224 S CA 0.506 58.782 58.200 0.126 0.000 1.256 224 S CB -1.189 62.037 63.200 0.043 0.000 0.913 224 S HN 1.036 nan 8.310 nan 0.000 0.518 225 G N -0.419 108.491 108.800 0.183 0.000 2.384 225 G HA2 0.585 4.545 3.960 -0.000 0.000 0.300 225 G HA3 0.585 4.545 3.960 -0.000 0.000 0.300 225 G C -1.005 173.796 174.900 -0.166 0.000 1.582 225 G CA 0.126 45.343 45.100 0.195 0.000 0.875 225 G HN 1.400 nan 8.290 nan 0.000 0.628 226 S N -0.668 114.833 115.700 -0.332 0.000 2.578 226 S HA 0.546 5.016 4.470 -0.000 0.000 0.272 226 S C 0.602 174.853 174.600 -0.581 0.000 1.145 226 S CA -0.252 57.542 58.200 -0.676 0.000 0.835 226 S CB 0.821 63.477 63.200 -0.908 0.000 1.104 226 S HN 1.875 nan 8.310 nan 0.000 0.458 227 F N 1.185 120.934 119.950 -0.334 0.000 2.408 227 F HA 0.023 4.550 4.527 -0.000 0.000 0.300 227 F C 1.672 177.311 175.800 -0.268 0.000 1.090 227 F CA 0.993 58.841 58.000 -0.254 0.000 1.427 227 F CB -0.578 38.356 39.000 -0.111 0.000 1.070 227 F HN 0.638 nan 8.300 nan 0.000 0.549 228 N N 1.564 120.169 118.700 -0.158 0.000 2.383 228 N HA 0.124 4.864 4.740 -0.000 0.000 0.192 228 N C 0.332 175.667 175.510 -0.292 0.000 1.141 228 N CA 0.483 53.498 53.050 -0.059 0.000 0.851 228 N CB -0.424 38.071 38.487 0.014 0.000 0.976 228 N HN 0.353 nan 8.380 nan 0.000 0.465 229 A N 2.287 124.761 122.820 -0.576 0.000 2.425 229 A HA 0.289 4.609 4.320 -0.000 0.000 0.249 229 A C -0.901 176.169 177.584 -0.857 0.000 1.084 229 A CA -1.167 50.337 52.037 -0.887 0.000 0.781 229 A CB 0.464 18.530 19.000 -1.556 0.000 1.019 229 A HN 0.092 nan 8.150 nan 0.000 0.490 230 P HA -0.145 nan 4.420 nan 0.000 0.221 230 P C 0.976 178.067 177.300 -0.348 0.000 1.145 230 P CA 1.450 64.270 63.100 -0.467 0.000 0.795 230 P CB -0.071 31.312 31.700 -0.528 0.000 0.775 231 W N -1.445 119.669 121.300 -0.311 0.000 3.211 231 W HA 0.555 5.215 4.660 -0.000 0.000 0.292 231 W C 1.236 177.689 176.519 -0.110 0.000 1.268 231 W CA 0.301 57.514 57.345 -0.220 0.000 1.702 231 W CB -1.064 28.219 29.460 -0.295 0.000 1.092 231 W HN -0.115 nan 8.180 nan 0.000 0.643 232 A N 1.394 123.890 122.820 -0.539 0.000 2.021 232 A HA 0.254 4.573 4.320 -0.000 0.000 0.216 232 A C 0.748 178.240 177.584 -0.154 0.000 1.163 232 A CA 0.906 52.761 52.037 -0.304 0.000 0.676 232 A CB -0.391 18.189 19.000 -0.701 0.000 0.818 232 A HN 0.011 nan 8.150 nan 0.000 0.453 233 V N 0.603 120.417 119.914 -0.166 0.000 2.577 233 V HA 0.335 4.455 4.120 -0.000 0.000 0.303 233 V C -0.476 175.555 176.094 -0.106 0.000 1.042 233 V CA -0.653 61.557 62.300 -0.149 0.000 0.872 233 V CB 1.707 33.462 31.823 -0.113 0.000 0.998 233 V HN 0.211 nan 8.190 nan 0.000 0.423 234 T N 3.377 117.866 114.554 -0.108 0.000 2.817 234 T HA 0.337 4.687 4.350 -0.000 0.000 0.293 234 T C 0.452 175.133 174.700 -0.033 0.000 0.964 234 T CA -0.234 61.825 62.100 -0.067 0.000 1.085 234 T CB 1.032 69.855 68.868 -0.074 0.000 0.921 234 T HN 0.908 nan 8.240 nan 0.000 0.502 235 S N 3.184 118.880 115.700 -0.006 0.000 2.580 235 S HA 0.199 4.669 4.470 -0.000 0.000 0.274 235 S C 1.322 175.953 174.600 0.051 0.000 1.329 235 S CA -0.841 57.375 58.200 0.027 0.000 1.036 235 S CB 0.437 63.667 63.200 0.049 0.000 0.919 235 S HN 0.385 nan 8.310 nan 0.000 0.515 236 L N 1.467 122.723 121.223 0.056 0.000 2.189 236 L HA -0.037 4.303 4.340 -0.000 0.000 0.214 236 L C 1.975 178.872 176.870 0.045 0.000 1.097 236 L CA 1.681 56.545 54.840 0.041 0.000 0.764 236 L CB -1.588 40.487 42.059 0.027 0.000 0.900 236 L HN 0.889 nan 8.230 nan 0.000 0.436 237 Y N 0.411 120.705 120.300 -0.009 0.000 2.130 237 Y HA -0.216 4.334 4.550 -0.000 0.000 0.287 237 Y C 2.519 178.411 175.900 -0.014 0.000 1.124 237 Y CA 1.843 59.939 58.100 -0.008 0.000 1.118 237 Y CB -0.052 38.403 38.460 -0.007 0.000 0.994 237 Y HN 0.276 nan 8.280 nan 0.000 0.497 238 E N -0.312 120.006 120.200 0.196 0.000 2.058 238 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 238 E C 2.341 178.949 176.600 0.013 0.000 0.997 238 E CA 1.152 57.602 56.400 0.083 0.000 0.801 238 E CB -0.411 29.301 29.700 0.021 0.000 0.746 238 E HN 0.512 nan 8.360 nan 0.000 0.450 239 A N 1.472 124.298 122.820 0.008 0.000 1.892 239 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 239 A C 2.144 179.739 177.584 0.019 0.000 1.188 239 A CA 2.055 54.094 52.037 0.004 0.000 0.631 239 A CB -0.522 18.497 19.000 0.033 0.000 0.822 239 A HN 0.074 nan 8.150 nan 0.000 0.447 240 R N -0.134 120.364 120.500 -0.003 0.000 2.070 240 R HA -0.141 4.199 4.340 -0.000 0.000 0.233 240 R C 2.080 178.377 176.300 -0.005 0.000 1.137 240 R CA 1.960 58.045 56.100 -0.024 0.000 0.945 240 R CB -0.601 29.638 30.300 -0.101 0.000 0.845 240 R HN 0.568 nan 8.270 nan 0.000 0.430 241 N N -0.025 118.677 118.700 0.004 0.000 2.149 241 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 241 N C 1.515 177.045 175.510 0.034 0.000 1.019 241 N CA 1.538 54.606 53.050 0.030 0.000 0.857 241 N CB 0.059 38.591 38.487 0.074 0.000 0.997 241 N HN 0.236 nan 8.380 nan 0.000 0.426 242 R N -1.154 119.350 120.500 0.006 0.000 2.073 242 R HA 0.032 4.372 4.340 -0.000 0.000 0.229 242 R C 1.963 178.356 176.300 0.156 0.000 1.120 242 R CA 1.533 57.622 56.100 -0.018 0.000 0.967 242 R CB -0.515 29.609 30.300 -0.293 0.000 0.862 242 R HN 0.194 nan 8.270 nan 0.000 0.436 243 T N 1.739 116.399 114.554 0.177 0.000 2.746 243 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 243 T C 1.864 176.628 174.700 0.108 0.000 1.039 243 T CA 1.045 63.260 62.100 0.192 0.000 1.142 243 T CB -0.099 68.826 68.868 0.095 0.000 0.866 243 T HN 0.112 nan 8.240 nan 0.000 0.444 244 L N 0.879 122.144 121.223 0.070 0.000 2.056 244 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 244 L C 2.485 179.397 176.870 0.070 0.000 1.078 244 L CA 1.020 55.890 54.840 0.049 0.000 0.749 244 L CB -0.637 41.439 42.059 0.028 0.000 0.901 244 L HN 0.186 nan 8.230 nan 0.000 0.433 245 N N 0.255 119.008 118.700 0.089 0.000 2.120 245 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 245 N C 1.684 177.274 175.510 0.134 0.000 1.024 245 N CA 1.009 54.120 53.050 0.102 0.000 0.852 245 N CB -0.382 38.168 38.487 0.105 0.000 1.003 245 N HN 0.124 nan 8.380 nan 0.000 0.424 246 L N 0.662 121.992 121.223 0.179 0.000 2.046 246 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 246 L C 1.986 178.926 176.870 0.117 0.000 1.077 246 L CA 1.463 56.417 54.840 0.190 0.000 0.747 246 L CB -0.855 41.349 42.059 0.243 0.000 0.896 246 L HN 0.153 nan 8.230 nan 0.000 0.432 247 A N -0.471 122.399 122.820 0.084 0.000 1.865 247 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 247 A C 2.464 180.081 177.584 0.054 0.000 1.191 247 A CA 2.210 54.279 52.037 0.052 0.000 0.623 247 A CB -0.728 18.290 19.000 0.031 0.000 0.826 247 A HN 0.485 nan 8.150 nan 0.000 0.444 248 K N -0.408 120.025 120.400 0.055 0.000 2.009 248 K HA -0.112 4.208 4.320 -0.000 0.000 0.210 248 K C 1.889 178.520 176.600 0.051 0.000 1.049 248 K CA 1.678 57.993 56.287 0.046 0.000 0.929 248 K CB -0.415 32.112 32.500 0.044 0.000 0.714 248 K HN 0.457 nan 8.250 nan 0.000 0.440 249 L N 0.680 121.945 121.223 0.071 0.000 2.351 249 L HA -0.162 4.178 4.340 -0.000 0.000 0.220 249 L C 1.885 178.797 176.870 0.070 0.000 1.127 249 L CA 1.662 56.547 54.840 0.074 0.000 0.786 249 L CB -0.501 41.633 42.059 0.126 0.000 0.914 249 L HN 0.454 nan 8.230 nan 0.000 0.443 250 T N -4.715 109.881 114.554 0.070 0.000 3.129 250 T HA 0.343 4.692 4.350 -0.000 0.000 0.267 250 T C 1.223 175.952 174.700 0.047 0.000 1.018 250 T CA 0.202 62.341 62.100 0.064 0.000 0.903 250 T CB 0.707 69.620 68.868 0.076 0.000 1.067 250 T HN 0.347 nan 8.240 nan 0.000 0.549 251 G N 0.397 109.220 108.800 0.040 0.000 2.249 251 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.273 251 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.273 251 G C 0.658 175.576 174.900 0.030 0.000 1.036 251 G CA 0.119 45.236 45.100 0.030 0.000 0.824 251 G HN 0.627 nan 8.290 nan 0.000 0.504 252 c N 0.832 119.453 118.600 0.033 0.000 2.974 252 c HA 0.450 5.020 4.570 -0.000 0.000 0.282 252 c C 1.688 175.790 174.090 0.020 0.000 1.292 252 c CA 0.250 56.596 56.329 0.029 0.000 1.710 252 c CB -0.828 41.703 42.510 0.034 0.000 2.036 252 c HN 0.627 nan 8.230 nan 0.000 0.629 253 S N 1.764 117.477 115.700 0.021 0.000 2.525 253 S HA 0.365 4.835 4.470 -0.000 0.000 0.285 253 S C -0.003 174.603 174.600 0.011 0.000 1.283 253 S CA 0.575 58.784 58.200 0.015 0.000 1.072 253 S CB 0.354 63.564 63.200 0.017 0.000 0.867 253 S HN 0.503 nan 8.310 nan 0.000 0.492 254 R N 1.148 121.651 120.500 0.006 0.000 2.739 254 R HA 0.304 4.644 4.340 -0.000 0.000 0.271 254 R C 0.706 177.006 176.300 0.000 0.000 1.010 254 R CA -0.712 55.391 56.100 0.004 0.000 0.897 254 R CB 0.714 31.017 30.300 0.004 0.000 1.236 254 R HN 0.598 nan 8.270 nan 0.000 0.466 255 E N 0.358 120.558 120.200 0.000 0.000 2.051 255 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 255 E C 0.247 176.844 176.600 -0.005 0.000 0.991 255 E CA 0.864 57.263 56.400 -0.002 0.000 0.799 255 E CB 0.014 29.713 29.700 -0.001 0.000 0.748 255 E HN 0.291 nan 8.360 nan 0.000 0.449 256 N N 1.490 120.187 118.700 -0.004 0.000 2.411 256 N HA -0.048 4.692 4.740 -0.000 0.000 0.259 256 N C 0.354 175.858 175.510 -0.009 0.000 1.103 256 N CA 0.219 53.266 53.050 -0.006 0.000 0.954 256 N CB 1.004 39.489 38.487 -0.003 0.000 1.085 256 N HN 0.112 nan 8.380 nan 0.000 0.485 257 E N 1.849 122.041 120.200 -0.014 0.000 2.153 257 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 257 E C 0.894 177.480 176.600 -0.025 0.000 0.988 257 E CA 1.367 57.754 56.400 -0.021 0.000 0.811 257 E CB 0.108 29.793 29.700 -0.025 0.000 0.746 257 E HN 0.650 nan 8.360 nan 0.000 0.466 258 T N 1.079 115.623 114.554 -0.016 0.000 2.915 258 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 258 T C 1.561 176.258 174.700 -0.005 0.000 1.071 258 T CA 0.823 62.916 62.100 -0.012 0.000 1.132 258 T CB -0.051 68.814 68.868 -0.005 0.000 0.878 258 T HN 0.204 nan 8.240 nan 0.000 0.479 259 E N 0.487 120.685 120.200 -0.003 0.000 2.208 259 E HA 0.013 4.363 4.350 -0.000 0.000 0.193 259 E C 2.063 178.665 176.600 0.003 0.000 0.988 259 E CA 0.540 56.942 56.400 0.003 0.000 0.828 259 E CB -0.137 29.565 29.700 0.004 0.000 0.763 259 E HN 0.494 nan 8.360 nan 0.000 0.478 260 I N 1.162 121.726 120.570 -0.009 0.000 2.179 260 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 260 I C 2.159 178.262 176.117 -0.023 0.000 1.088 260 I CA 0.746 62.036 61.300 -0.016 0.000 1.357 260 I CB -0.224 37.757 38.000 -0.031 0.000 1.051 260 I HN 0.146 nan 8.210 nan 0.000 0.409 261 I N 0.869 121.413 120.570 -0.042 0.000 2.226 261 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 261 I C 2.484 178.636 176.117 0.058 0.000 1.100 261 I CA 1.539 62.813 61.300 -0.043 0.000 1.374 261 I CB -1.415 36.551 38.000 -0.057 0.000 1.057 261 I HN 0.293 nan 8.210 nan 0.000 0.413 262 K N 0.373 120.800 120.400 0.045 0.000 2.103 262 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 262 K C 2.502 179.139 176.600 0.062 0.000 1.048 262 K CA 1.830 58.151 56.287 0.057 0.000 0.930 262 K CB -0.187 32.333 32.500 0.034 0.000 0.716 262 K HN 0.420 nan 8.250 nan 0.000 0.444 263 c N 0.941 119.570 118.600 0.050 0.000 2.432 263 c HA -0.045 4.525 4.570 -0.000 0.000 0.277 263 c C 2.513 176.650 174.090 0.077 0.000 1.249 263 c CA 0.619 56.978 56.329 0.050 0.000 1.725 263 c CB -0.978 41.553 42.510 0.035 0.000 2.028 263 c HN 0.532 nan 8.230 nan 0.000 0.477 264 L N 0.385 121.669 121.223 0.103 0.000 2.265 264 L HA -0.072 4.268 4.340 -0.000 0.000 0.215 264 L C 2.811 179.829 176.870 0.247 0.000 1.117 264 L CA 1.187 56.136 54.840 0.181 0.000 0.782 264 L CB -0.569 41.602 42.059 0.186 0.000 0.914 264 L HN 0.377 nan 8.230 nan 0.000 0.441 265 R N -0.359 120.265 120.500 0.206 0.000 2.307 265 R HA -0.012 4.328 4.340 -0.000 0.000 0.199 265 R C 1.197 177.529 176.300 0.054 0.000 1.000 265 R CA 0.353 56.530 56.100 0.128 0.000 1.023 265 R CB -0.089 30.283 30.300 0.120 0.000 0.908 265 R HN 0.438 nan 8.270 nan 0.000 0.473 266 N N 0.215 118.950 118.700 0.058 0.000 2.356 266 N HA 0.000 4.740 4.740 -0.000 0.000 0.178 266 N C 0.038 175.566 175.510 0.031 0.000 1.075 266 N CA 0.422 53.493 53.050 0.035 0.000 0.889 266 N CB 0.406 38.913 38.487 0.034 0.000 0.999 266 N HN -0.043 nan 8.380 nan 0.000 0.464 267 K N 1.800 122.227 120.400 0.045 0.000 2.319 267 K HA 0.087 4.407 4.320 -0.000 0.000 0.265 267 K C -0.194 176.418 176.600 0.020 0.000 1.000 267 K CA -0.047 56.265 56.287 0.041 0.000 0.943 267 K CB 0.465 33.003 32.500 0.063 0.000 0.950 267 K HN 0.007 nan 8.250 nan 0.000 0.485 268 D N 1.900 122.311 120.400 0.018 0.000 2.304 268 D HA 0.108 4.748 4.640 -0.000 0.000 0.247 268 D C -1.445 174.856 176.300 0.001 0.000 1.089 268 D CA -1.957 52.045 54.000 0.004 0.000 0.910 268 D CB 0.653 41.459 40.800 0.009 0.000 1.199 268 D HN 0.092 nan 8.370 nan 0.000 0.426 269 P HA -0.216 nan 4.420 nan 0.000 0.218 269 P C 1.341 178.644 177.300 0.004 0.000 1.154 269 P CA 1.321 64.407 63.100 -0.024 0.000 0.872 269 P CB 0.375 32.056 31.700 -0.032 0.000 0.790 270 Q N -0.463 119.345 119.800 0.013 0.000 2.084 270 Q HA -0.213 4.126 4.340 -0.000 0.000 0.202 270 Q C 2.160 178.188 176.000 0.047 0.000 0.978 270 Q CA 1.604 57.424 55.803 0.029 0.000 0.844 270 Q CB -0.602 28.152 28.738 0.027 0.000 0.898 270 Q HN 0.430 nan 8.270 nan 0.000 0.426 271 E N -0.207 120.022 120.200 0.048 0.000 2.150 271 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 271 E C 2.009 178.659 176.600 0.083 0.000 0.985 271 E CA 0.605 57.045 56.400 0.067 0.000 0.814 271 E CB -0.029 29.706 29.700 0.059 0.000 0.752 271 E HN 0.321 nan 8.360 nan 0.000 0.466 272 I N 0.527 121.138 120.570 0.068 0.000 2.286 272 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 272 I C 2.238 178.398 176.117 0.071 0.000 1.104 272 I CA 0.737 62.082 61.300 0.075 0.000 1.397 272 I CB -0.064 37.973 38.000 0.061 0.000 1.072 272 I HN 0.211 nan 8.210 nan 0.000 0.417 273 L N -0.129 121.127 121.223 0.055 0.000 2.093 273 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 273 L C 2.527 179.436 176.870 0.065 0.000 1.085 273 L CA 1.005 55.877 54.840 0.054 0.000 0.755 273 L CB -0.424 41.659 42.059 0.039 0.000 0.904 273 L HN 0.278 nan 8.230 nan 0.000 0.435 274 L N -0.027 121.250 121.223 0.090 0.000 2.131 274 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 274 L C 1.651 178.647 176.870 0.210 0.000 1.092 274 L CA 1.888 56.809 54.840 0.134 0.000 0.759 274 L CB -0.329 41.822 42.059 0.155 0.000 0.903 274 L HN 0.275 nan 8.230 nan 0.000 0.435 275 N N -1.272 117.559 118.700 0.218 0.000 2.299 275 N HA -0.030 4.710 4.740 -0.000 0.000 0.187 275 N C 1.285 176.929 175.510 0.223 0.000 1.099 275 N CA 0.213 53.463 53.050 0.333 0.000 0.867 275 N CB 0.160 38.818 38.487 0.285 0.000 0.974 275 N HN 0.392 nan 8.380 nan 0.000 0.477 276 E N 1.084 121.369 120.200 0.142 0.000 2.110 276 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 276 E C 1.943 178.588 176.600 0.076 0.000 0.988 276 E CA 1.054 57.592 56.400 0.231 0.000 0.804 276 E CB -0.087 29.752 29.700 0.232 0.000 0.745 276 E HN 0.430 nan 8.360 nan 0.000 0.458 277 A N 1.016 123.710 122.820 -0.211 0.000 1.940 277 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 277 A C 1.715 179.072 177.584 -0.377 0.000 1.176 277 A CA 1.175 52.966 52.037 -0.411 0.000 0.631 277 A CB -0.726 17.830 19.000 -0.739 0.000 0.814 277 A HN 0.239 nan 8.150 nan 0.000 0.446 278 F N -0.012 119.993 119.950 0.091 0.000 2.797 278 F HA 0.088 4.615 4.527 -0.000 0.000 0.302 278 F C 1.937 177.778 175.800 0.069 0.000 1.130 278 F CA 0.420 58.461 58.000 0.069 0.000 1.387 278 F CB -0.315 38.720 39.000 0.058 0.000 1.107 278 F HN 0.118 nan 8.300 nan 0.000 0.577 279 V N -2.464 117.562 119.914 0.186 0.000 2.913 279 V HA -0.034 4.085 4.120 -0.000 0.000 0.260 279 V C 0.644 176.776 176.094 0.062 0.000 1.098 279 V CA 0.374 62.753 62.300 0.133 0.000 1.121 279 V CB -1.048 30.840 31.823 0.109 0.000 0.714 279 V HN 0.030 nan 8.190 nan 0.000 0.487 280 V N 2.630 122.578 119.914 0.056 0.000 2.435 280 V HA 0.363 4.482 4.120 -0.000 0.000 0.290 280 V C -0.457 175.696 176.094 0.099 0.000 1.030 280 V CA -1.056 61.273 62.300 0.049 0.000 0.881 280 V CB 1.465 33.298 31.823 0.017 0.000 0.983 280 V HN 0.231 nan 8.190 nan 0.000 0.445 281 P HA -0.190 nan 4.420 nan 0.000 0.214 281 P C 0.037 177.430 177.300 0.155 0.000 1.169 281 P CA 1.547 64.712 63.100 0.108 0.000 0.908 281 P CB 0.409 32.169 31.700 0.101 0.000 0.791 282 Y N -0.520 119.798 120.300 0.031 0.000 2.322 282 Y HA 0.516 5.066 4.550 -0.000 0.000 0.324 282 Y C 0.193 176.093 175.900 0.000 0.000 1.027 282 Y CA -1.027 57.086 58.100 0.021 0.000 1.179 282 Y CB 1.740 40.213 38.460 0.023 0.000 1.136 282 Y HN -0.041 nan 8.280 nan 0.000 0.449 283 G N 1.817 110.779 108.800 0.271 0.000 2.613 283 G HA2 0.574 4.534 3.960 -0.000 0.000 0.303 283 G HA3 0.574 4.534 3.960 -0.000 0.000 0.303 283 G C -0.570 174.285 174.900 -0.076 0.000 1.312 283 G CA -0.525 44.604 45.100 0.048 0.000 1.036 283 G HN 0.527 nan 8.290 nan 0.000 0.513 284 T N -2.954 111.525 114.554 -0.125 0.000 2.907 284 T HA 0.607 4.957 4.350 -0.000 0.000 0.290 284 T C -2.086 172.522 174.700 -0.152 0.000 1.066 284 T CA -1.498 60.464 62.100 -0.230 0.000 1.012 284 T CB 2.409 71.109 68.868 -0.280 0.000 1.184 284 T HN 0.230 nan 8.240 nan 0.000 0.522 285 P HA 0.129 nan 4.420 nan 0.000 0.236 285 P C 0.703 178.016 177.300 0.020 0.000 1.172 285 P CA 0.423 63.517 63.100 -0.011 0.000 0.759 285 P CB -0.035 31.728 31.700 0.104 0.000 0.843 286 L N -1.500 119.666 121.223 -0.096 0.000 2.906 286 L HA 0.195 4.535 4.340 -0.000 0.000 0.255 286 L C 0.843 177.619 176.870 -0.156 0.000 1.166 286 L CA 0.049 54.749 54.840 -0.233 0.000 0.977 286 L CB 0.153 41.960 42.059 -0.421 0.000 1.313 286 L HN -0.256 nan 8.230 nan 0.000 0.549 287 S N 0.093 115.739 115.700 -0.089 0.000 2.552 287 S HA 0.144 4.614 4.470 -0.000 0.000 0.289 287 S C 0.175 174.764 174.600 -0.019 0.000 1.304 287 S CA -0.020 58.152 58.200 -0.047 0.000 1.063 287 S CB 0.913 64.090 63.200 -0.039 0.000 0.848 287 S HN -0.048 nan 8.310 nan 0.000 0.499 288 V N 6.079 126.002 119.914 0.015 0.000 2.266 288 V HA 0.172 4.292 4.120 -0.000 0.000 0.266 288 V C 0.952 177.043 176.094 -0.005 0.000 1.036 288 V CA -0.727 61.608 62.300 0.059 0.000 0.828 288 V CB 0.677 32.598 31.823 0.163 0.000 1.081 288 V HN 0.805 nan 8.190 nan 0.000 0.449 289 N N 2.796 121.483 118.700 -0.022 0.000 2.061 289 N HA -0.127 4.613 4.740 -0.000 0.000 0.193 289 N C 0.131 175.367 175.510 -0.457 0.000 1.030 289 N CA 1.810 54.742 53.050 -0.196 0.000 0.856 289 N CB -0.019 38.427 38.487 -0.067 0.000 1.023 289 N HN 0.525 nan 8.380 nan 0.000 0.424 290 F N -0.162 119.827 119.950 0.065 0.000 2.513 290 F HA 0.539 5.066 4.527 -0.000 0.000 0.358 290 F C 0.822 176.594 175.800 -0.045 0.000 1.118 290 F CA -0.778 57.270 58.000 0.081 0.000 1.037 290 F CB 1.814 40.923 39.000 0.182 0.000 1.276 290 F HN -0.118 nan 8.300 nan 0.000 0.446 291 G N 2.369 111.108 108.800 -0.101 0.000 3.222 291 G HA2 0.672 4.632 3.960 -0.000 0.000 0.263 291 G HA3 0.672 4.632 3.960 -0.000 0.000 0.263 291 G C -3.153 171.381 174.900 -0.609 0.000 1.312 291 G CA -2.053 42.643 45.100 -0.674 0.000 0.934 291 G HN 0.130 nan 8.290 nan 0.000 0.577 292 P HA 0.281 nan 4.420 nan 0.000 0.269 292 P C -0.188 177.006 177.300 -0.177 0.000 1.209 292 P CA 0.275 63.133 63.100 -0.403 0.000 0.776 292 P CB 1.062 32.445 31.700 -0.529 0.000 0.876 293 T N -2.228 112.290 114.554 -0.059 0.000 2.841 293 T HA 0.392 4.742 4.350 -0.000 0.000 0.296 293 T C -0.587 174.113 174.700 -0.000 0.000 1.166 293 T CA -0.828 61.260 62.100 -0.020 0.000 1.007 293 T CB 0.534 69.418 68.868 0.028 0.000 1.253 293 T HN -0.046 nan 8.240 nan 0.000 0.511 294 V N 3.267 123.183 119.914 0.004 0.000 2.352 294 V HA 0.175 4.295 4.120 -0.000 0.000 0.253 294 V C 0.982 177.100 176.094 0.040 0.000 1.083 294 V CA -0.069 62.240 62.300 0.014 0.000 0.993 294 V CB -0.288 31.534 31.823 -0.000 0.000 1.111 294 V HN 1.043 nan 8.190 nan 0.000 0.490 295 D N 3.021 123.465 120.400 0.072 0.000 2.348 295 D HA 0.080 4.720 4.640 -0.000 0.000 0.211 295 D C 1.535 177.892 176.300 0.095 0.000 0.998 295 D CA 0.802 54.860 54.000 0.097 0.000 0.873 295 D CB 0.392 41.284 40.800 0.155 0.000 0.925 295 D HN 0.705 nan 8.370 nan 0.000 0.524 296 G N 0.630 109.478 108.800 0.080 0.000 2.162 296 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 296 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 296 G C 0.498 175.455 174.900 0.095 0.000 0.976 296 G CA 0.698 45.837 45.100 0.065 0.000 0.655 296 G HN 0.527 nan 8.290 nan 0.000 0.533 297 D N -1.461 119.038 120.400 0.164 0.000 3.163 297 D HA 0.204 4.844 4.640 -0.000 0.000 0.228 297 D C 1.736 178.208 176.300 0.286 0.000 1.521 297 D CA 0.506 54.653 54.000 0.245 0.000 1.334 297 D CB -0.433 40.578 40.800 0.351 0.000 1.126 297 D HN 0.163 nan 8.370 nan 0.000 0.304 298 F N 1.292 121.347 119.950 0.175 0.000 2.163 298 F HA 0.274 4.801 4.527 -0.000 0.000 0.297 298 F C 0.626 176.372 175.800 -0.090 0.000 1.094 298 F CA 0.878 58.816 58.000 -0.104 0.000 1.290 298 F CB 0.346 38.993 39.000 -0.589 0.000 1.017 298 F HN -0.072 nan 8.300 nan 0.000 0.483 299 L N 1.089 122.403 121.223 0.151 0.000 2.316 299 L HA 0.224 4.564 4.340 -0.000 0.000 0.280 299 L C 0.683 177.563 176.870 0.017 0.000 1.006 299 L CA -0.258 54.605 54.840 0.039 0.000 0.836 299 L CB 1.596 43.699 42.059 0.072 0.000 1.221 299 L HN 0.085 nan 8.230 nan 0.000 0.418 300 T N -1.418 113.121 114.554 -0.025 0.000 3.107 300 T HA 0.145 4.495 4.350 -0.000 0.000 0.249 300 T C 0.128 174.814 174.700 -0.022 0.000 1.096 300 T CA -0.088 62.003 62.100 -0.015 0.000 1.012 300 T CB 0.147 68.999 68.868 -0.026 0.000 0.977 300 T HN 0.469 nan 8.240 nan 0.000 0.527 301 D N -0.433 119.946 120.400 -0.036 0.000 2.710 301 D HA 0.267 4.907 4.640 -0.000 0.000 0.276 301 D C -1.136 175.133 176.300 -0.051 0.000 1.267 301 D CA -0.813 53.166 54.000 -0.036 0.000 0.772 301 D CB 1.113 41.889 40.800 -0.039 0.000 1.299 301 D HN 0.001 nan 8.370 nan 0.000 0.421 302 M N 2.672 122.248 119.600 -0.040 0.000 2.338 302 M HA 0.093 4.573 4.480 -0.000 0.000 0.360 302 M C -1.270 174.979 176.300 -0.084 0.000 1.547 302 M CA -0.777 54.493 55.300 -0.049 0.000 1.001 302 M CB 0.598 33.185 32.600 -0.022 0.000 2.008 302 M HN 0.253 nan 8.290 nan 0.000 0.464 303 P HA -0.248 nan 4.420 nan 0.000 0.217 303 P C 0.538 177.743 177.300 -0.159 0.000 1.148 303 P CA 1.660 64.571 63.100 -0.315 0.000 0.828 303 P CB -0.240 31.090 31.700 -0.618 0.000 0.783 304 D N 0.686 121.083 120.400 -0.006 0.000 2.123 304 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 304 D C 2.187 178.540 176.300 0.088 0.000 0.992 304 D CA 1.023 55.090 54.000 0.112 0.000 0.833 304 D CB -1.239 39.619 40.800 0.096 0.000 0.954 304 D HN 0.259 nan 8.370 nan 0.000 0.455 305 I N 0.596 121.187 120.570 0.035 0.000 2.208 305 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 305 I C 2.714 178.847 176.117 0.027 0.000 1.097 305 I CA 0.846 62.165 61.300 0.031 0.000 1.363 305 I CB -0.318 37.685 38.000 0.005 0.000 1.051 305 I HN -0.046 nan 8.210 nan 0.000 0.413 306 L N -0.089 121.133 121.223 -0.002 0.000 2.083 306 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 306 L C 2.584 179.511 176.870 0.095 0.000 1.083 306 L CA 0.925 55.760 54.840 -0.008 0.000 0.752 306 L CB -0.562 41.467 42.059 -0.049 0.000 0.899 306 L HN 0.284 nan 8.230 nan 0.000 0.433 307 L N 0.334 121.668 121.223 0.186 0.000 2.005 307 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 307 L C 2.496 179.545 176.870 0.299 0.000 1.072 307 L CA 1.824 56.864 54.840 0.332 0.000 0.744 307 L CB -0.531 41.767 42.059 0.399 0.000 0.895 307 L HN 0.156 nan 8.230 nan 0.000 0.433 308 E N -0.187 120.149 120.200 0.228 0.000 2.130 308 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 308 E C 1.589 178.365 176.600 0.293 0.000 0.998 308 E CA 1.575 58.123 56.400 0.246 0.000 0.806 308 E CB -0.310 29.489 29.700 0.166 0.000 0.738 308 E HN 0.586 nan 8.360 nan 0.000 0.459 309 L N -0.788 120.511 121.223 0.127 0.000 2.791 309 L HA 0.333 4.673 4.340 -0.000 0.000 0.239 309 L C 1.071 177.640 176.870 -0.501 0.000 1.203 309 L CA 0.072 54.933 54.840 0.035 0.000 1.002 309 L CB -0.142 41.907 42.059 -0.016 0.000 1.295 309 L HN 0.328 nan 8.230 nan 0.000 0.504 310 G N 0.334 108.581 108.800 -0.922 0.000 2.258 310 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.274 310 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.274 310 G C 0.318 174.210 174.900 -1.681 0.000 1.021 310 G CA 0.050 43.740 45.100 -2.349 0.000 0.798 310 G HN 0.410 nan 8.290 nan 0.000 0.507 311 Q N -0.446 118.854 119.800 -0.834 0.000 2.681 311 Q HA 0.560 4.900 4.340 -0.000 0.000 0.222 311 Q C 0.076 175.912 176.000 -0.274 0.000 1.258 311 Q CA 0.062 55.549 55.803 -0.526 0.000 1.014 311 Q CB -0.402 28.179 28.738 -0.262 0.000 1.384 311 Q HN 0.861 nan 8.270 nan 0.000 0.570 312 F N -2.291 117.530 119.950 -0.215 0.000 2.741 312 F HA 0.431 4.958 4.527 -0.000 0.000 0.311 312 F C -0.483 175.313 175.800 -0.006 0.000 1.149 312 F CA -1.674 56.297 58.000 -0.049 0.000 0.930 312 F CB 0.960 39.986 39.000 0.043 0.000 1.312 312 F HN -0.084 nan 8.300 nan 0.000 0.450 313 K N 1.949 122.607 120.400 0.431 0.000 2.447 313 K HA 0.107 4.427 4.320 -0.000 0.000 0.281 313 K C -0.703 176.098 176.600 0.334 0.000 1.031 313 K CA -0.306 56.141 56.287 0.266 0.000 1.019 313 K CB 0.456 32.971 32.500 0.024 0.000 0.918 313 K HN 0.482 nan 8.250 nan 0.000 0.476 314 K N 3.281 123.780 120.400 0.165 0.000 2.310 314 K HA 0.162 4.482 4.320 -0.000 0.000 0.290 314 K C -0.075 176.632 176.600 0.179 0.000 1.077 314 K CA -0.074 56.307 56.287 0.158 0.000 0.922 314 K CB 1.150 33.682 32.500 0.054 0.000 1.057 314 K HN 0.784 nan 8.250 nan 0.000 0.479 315 T N 1.202 115.954 114.554 0.330 0.000 2.677 315 T HA 0.250 4.600 4.350 -0.000 0.000 0.305 315 T C -1.471 173.457 174.700 0.380 0.000 1.569 315 T CA -0.703 61.549 62.100 0.254 0.000 0.984 315 T CB 0.742 69.691 68.868 0.135 0.000 1.629 315 T HN 0.355 nan 8.240 nan 0.000 0.494 316 Q N 1.244 121.206 119.800 0.270 0.000 2.299 316 Q HA 0.723 5.063 4.340 -0.000 0.000 0.246 316 Q C -0.136 176.125 176.000 0.434 0.000 0.935 316 Q CA -0.317 55.703 55.803 0.361 0.000 0.887 316 Q CB 0.777 29.726 28.738 0.351 0.000 1.223 316 Q HN 0.661 nan 8.270 nan 0.000 0.439 317 I N -1.609 119.177 120.570 0.359 0.000 2.730 317 I HA 0.633 4.803 4.170 -0.000 0.000 0.298 317 I C -1.394 174.680 176.117 -0.071 0.000 1.089 317 I CA -1.342 60.041 61.300 0.138 0.000 1.041 317 I CB 1.783 39.624 38.000 -0.266 0.000 1.235 317 I HN 0.498 nan 8.210 nan 0.000 0.423 318 L N 6.123 127.091 121.223 -0.425 0.000 2.349 318 L HA 0.773 5.113 4.340 -0.000 0.000 0.278 318 L C -1.354 175.304 176.870 -0.353 0.000 0.996 318 L CA -0.601 53.843 54.840 -0.659 0.000 0.825 318 L CB 1.609 42.778 42.059 -1.482 0.000 1.243 318 L HN 0.589 nan 8.230 nan 0.000 0.412 319 V N 3.568 123.328 119.914 -0.258 0.000 2.914 319 V HA 0.977 5.097 4.120 -0.000 0.000 0.314 319 V C 0.205 175.749 176.094 -0.917 0.000 1.084 319 V CA -0.355 61.712 62.300 -0.389 0.000 0.963 319 V CB 1.770 33.432 31.823 -0.268 0.000 1.025 319 V HN 0.897 nan 8.190 nan 0.000 0.432 320 G N 1.011 109.117 108.800 -1.158 0.000 2.576 320 G HA2 0.767 4.727 3.960 -0.000 0.000 0.290 320 G HA3 0.767 4.727 3.960 -0.000 0.000 0.290 320 G C -1.475 172.842 174.900 -0.972 0.000 1.442 320 G CA 0.093 43.952 45.100 -2.069 0.000 0.792 320 G HN 1.450 nan 8.290 nan 0.000 0.491 321 V N -2.410 117.153 119.914 -0.585 0.000 3.206 321 V HA 0.807 4.927 4.120 -0.000 0.000 0.305 321 V C -1.247 174.941 176.094 0.155 0.000 1.257 321 V CA -1.521 60.767 62.300 -0.020 0.000 1.057 321 V CB 1.927 33.857 31.823 0.179 0.000 1.075 321 V HN 0.646 nan 8.190 nan 0.000 0.443 322 N N 1.013 119.812 118.700 0.164 0.000 2.466 322 N HA 0.416 5.156 4.740 -0.000 0.000 0.294 322 N C 0.589 176.119 175.510 0.034 0.000 1.129 322 N CA -0.487 52.651 53.050 0.148 0.000 0.931 322 N CB 1.909 40.509 38.487 0.188 0.000 1.193 322 N HN 0.948 nan 8.380 nan 0.000 0.500 323 K N 0.271 120.560 120.400 -0.185 0.000 2.113 323 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 323 K C -0.601 176.064 176.600 0.107 0.000 1.047 323 K CA 1.380 57.590 56.287 -0.128 0.000 0.928 323 K CB 0.188 32.562 32.500 -0.210 0.000 0.716 323 K HN 0.508 nan 8.250 nan 0.000 0.446 324 D N 0.920 121.364 120.400 0.072 0.000 2.943 324 D HA 0.035 4.675 4.640 -0.000 0.000 0.347 324 D C 0.245 176.584 176.300 0.065 0.000 1.305 324 D CA -0.090 53.961 54.000 0.086 0.000 0.870 324 D CB 1.130 41.959 40.800 0.048 0.000 1.081 324 D HN 0.162 nan 8.370 nan 0.000 0.492 325 E N 0.484 120.736 120.200 0.086 0.000 2.130 325 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 325 E C 1.977 178.608 176.600 0.051 0.000 0.998 325 E CA 0.865 57.275 56.400 0.016 0.000 0.806 325 E CB 0.075 29.780 29.700 0.008 0.000 0.738 325 E HN 0.414 nan 8.360 nan 0.000 0.459 326 G N 1.088 109.956 108.800 0.113 0.000 2.464 326 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 326 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 326 G C 1.733 176.712 174.900 0.132 0.000 1.138 326 G CA 1.303 46.484 45.100 0.135 0.000 0.793 326 G HN 0.394 nan 8.290 nan 0.000 0.539 327 T N 0.352 114.939 114.554 0.055 0.000 2.653 327 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 327 T C 2.587 177.212 174.700 -0.125 0.000 1.035 327 T CA 2.074 64.176 62.100 0.003 0.000 1.154 327 T CB -0.737 68.069 68.868 -0.102 0.000 0.862 327 T HN 0.412 nan 8.240 nan 0.000 0.441 328 A N 1.327 123.958 122.820 -0.315 0.000 1.958 328 A HA -0.023 4.297 4.320 -0.000 0.000 0.221 328 A C 2.023 179.374 177.584 -0.390 0.000 1.178 328 A CA 1.868 53.557 52.037 -0.580 0.000 0.642 328 A CB -1.212 17.291 19.000 -0.828 0.000 0.816 328 A HN 0.639 nan 8.150 nan 0.000 0.453 329 F N -0.425 119.511 119.950 -0.023 0.000 2.615 329 F HA 0.135 4.662 4.527 -0.000 0.000 0.297 329 F C 1.837 177.844 175.800 0.345 0.000 1.124 329 F CA 0.340 58.431 58.000 0.152 0.000 1.451 329 F CB -0.361 38.708 39.000 0.116 0.000 1.103 329 F HN 0.079 nan 8.300 nan 0.000 0.569 330 L N 0.134 121.542 121.223 0.309 0.000 2.131 330 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 330 L C 2.213 179.193 176.870 0.183 0.000 1.092 330 L CA 1.002 55.893 54.840 0.086 0.000 0.759 330 L CB -0.815 40.987 42.059 -0.429 0.000 0.903 330 L HN 0.191 nan 8.230 nan 0.000 0.435 331 V N -5.251 114.858 119.914 0.326 0.000 3.573 331 V HA -0.091 4.029 4.120 -0.000 0.000 0.270 331 V C 0.821 177.042 176.094 0.213 0.000 1.221 331 V CA 0.450 62.956 62.300 0.343 0.000 1.163 331 V CB -1.167 30.865 31.823 0.348 0.000 0.847 331 V HN 0.275 nan 8.190 nan 0.000 0.468 332 Y N 1.579 122.025 120.300 0.245 0.000 2.801 332 Y HA 0.722 5.272 4.550 -0.000 0.000 0.318 332 Y C 1.543 177.489 175.900 0.077 0.000 1.073 332 Y CA 0.054 58.255 58.100 0.169 0.000 1.360 332 Y CB 0.778 39.329 38.460 0.153 0.000 1.220 332 Y HN 0.357 nan 8.280 nan 0.000 0.536 333 G N -0.931 107.973 108.800 0.174 0.000 3.259 333 G HA2 0.000 3.960 3.960 -0.000 0.000 0.217 333 G HA3 0.000 3.960 3.960 -0.000 0.000 0.217 333 G C 0.164 175.107 174.900 0.072 0.000 0.993 333 G CA -0.325 44.818 45.100 0.072 0.000 0.836 333 G HN 0.404 nan 8.290 nan 0.000 0.514 334 A N 2.803 125.707 122.820 0.140 0.000 2.454 334 A HA 0.627 4.947 4.320 -0.000 0.000 0.260 334 A C -1.610 176.218 177.584 0.406 0.000 1.106 334 A CA -0.712 51.477 52.037 0.254 0.000 0.780 334 A CB -0.064 19.060 19.000 0.207 0.000 1.044 334 A HN 0.203 nan 8.150 nan 0.000 0.498 335 P HA 0.207 nan 4.420 nan 0.000 0.268 335 P C 0.875 178.303 177.300 0.213 0.000 1.204 335 P CA 1.346 64.582 63.100 0.226 0.000 0.768 335 P CB 0.991 32.780 31.700 0.148 0.000 0.842 336 G N 1.623 110.478 108.800 0.091 0.000 2.176 336 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.253 336 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.253 336 G C -0.213 174.542 174.900 -0.243 0.000 0.979 336 G CA -0.382 44.659 45.100 -0.098 0.000 0.641 336 G HN 0.431 nan 8.290 nan 0.000 0.530 337 F N 1.075 121.060 119.950 0.058 0.000 2.397 337 F HA 0.770 5.297 4.527 -0.000 0.000 0.331 337 F C 0.693 176.581 175.800 0.147 0.000 1.090 337 F CA -0.006 58.040 58.000 0.077 0.000 1.065 337 F CB 2.258 41.367 39.000 0.182 0.000 1.184 337 F HN 0.191 nan 8.300 nan 0.000 0.499 338 S N 1.133 117.061 115.700 0.381 0.000 2.548 338 S HA 0.222 4.692 4.470 -0.000 0.000 0.278 338 S C 0.030 174.895 174.600 0.442 0.000 1.150 338 S CA -0.935 57.466 58.200 0.336 0.000 0.907 338 S CB 1.116 64.423 63.200 0.179 0.000 1.108 338 S HN 0.760 nan 8.310 nan 0.000 0.459 339 K N 1.669 122.259 120.400 0.315 0.000 2.504 339 K HA 0.111 4.431 4.320 -0.000 0.000 0.195 339 K C -0.079 176.607 176.600 0.142 0.000 1.036 339 K CA 0.954 57.384 56.287 0.239 0.000 0.984 339 K CB -0.081 32.377 32.500 -0.071 0.000 0.788 339 K HN 0.436 nan 8.250 nan 0.000 0.488 340 D N 1.094 121.563 120.400 0.115 0.000 2.363 340 D HA 0.035 4.675 4.640 -0.000 0.000 0.214 340 D C -0.475 175.878 176.300 0.088 0.000 1.093 340 D CA 0.153 54.187 54.000 0.057 0.000 0.837 340 D CB 0.167 40.969 40.800 0.004 0.000 0.948 340 D HN 0.490 nan 8.370 nan 0.000 0.507 341 N N -0.809 117.976 118.700 0.143 0.000 2.934 341 N HA 0.002 4.742 4.740 -0.000 0.000 0.253 341 N C 0.138 175.690 175.510 0.069 0.000 1.466 341 N CA -0.719 52.378 53.050 0.078 0.000 0.858 341 N CB 0.151 38.643 38.487 0.008 0.000 1.459 341 N HN -0.327 nan 8.380 nan 0.000 0.532 342 N N -0.898 117.784 118.700 -0.030 0.000 2.609 342 N HA -0.062 4.678 4.740 -0.000 0.000 0.190 342 N C -0.646 174.551 175.510 -0.522 0.000 1.157 342 N CA 0.561 53.518 53.050 -0.155 0.000 0.918 342 N CB -0.537 37.903 38.487 -0.079 0.000 0.978 342 N HN 0.542 nan 8.380 nan 0.000 0.448 343 S N -0.481 114.923 115.700 -0.493 0.000 3.549 343 S HA -0.145 4.325 4.470 -0.000 0.000 0.366 343 S C -0.028 174.178 174.600 -0.657 0.000 1.012 343 S CA 0.181 57.969 58.200 -0.686 0.000 1.141 343 S CB -1.492 61.051 63.200 -1.094 0.000 0.910 343 S HN 0.417 nan 8.310 nan 0.000 0.471 344 I N 2.420 122.752 120.570 -0.397 0.000 2.505 344 I HA 0.186 4.356 4.170 -0.000 0.000 0.287 344 I C 0.848 176.797 176.117 -0.280 0.000 1.104 344 I CA 0.354 61.483 61.300 -0.284 0.000 1.387 344 I CB -0.461 37.434 38.000 -0.175 0.000 1.404 344 I HN 0.411 nan 8.210 nan 0.000 0.528 345 I N 3.740 124.154 120.570 -0.260 0.000 2.863 345 I HA 0.691 4.861 4.170 -0.000 0.000 0.311 345 I C 0.525 176.602 176.117 -0.066 0.000 1.026 345 I CA -0.686 60.493 61.300 -0.201 0.000 1.077 345 I CB 2.054 39.892 38.000 -0.271 0.000 1.262 345 I HN 0.520 nan 8.210 nan 0.000 0.461 346 T N -0.480 114.013 114.554 -0.103 0.000 2.897 346 T HA 0.377 4.727 4.350 -0.000 0.000 0.278 346 T C 0.920 175.346 174.700 -0.456 0.000 0.981 346 T CA -0.560 61.425 62.100 -0.191 0.000 0.973 346 T CB 1.735 70.531 68.868 -0.121 0.000 1.092 346 T HN 0.838 nan 8.240 nan 0.000 0.543 347 R N 0.230 120.264 120.500 -0.777 0.000 2.083 347 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 347 R C 2.211 178.385 176.300 -0.210 0.000 1.137 347 R CA 1.695 57.263 56.100 -0.887 0.000 0.951 347 R CB -0.367 29.656 30.300 -0.461 0.000 0.851 347 R HN 0.620 nan 8.270 nan 0.000 0.434 348 K N 0.848 121.180 120.400 -0.114 0.000 2.103 348 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 348 K C 1.673 178.297 176.600 0.040 0.000 1.048 348 K CA 1.957 58.241 56.287 -0.005 0.000 0.930 348 K CB 0.016 32.513 32.500 -0.005 0.000 0.716 348 K HN 0.338 nan 8.250 nan 0.000 0.444 349 E N -1.198 119.018 120.200 0.026 0.000 2.107 349 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 349 E C 1.778 178.488 176.600 0.184 0.000 0.982 349 E CA 0.898 57.350 56.400 0.086 0.000 0.809 349 E CB -0.227 29.497 29.700 0.039 0.000 0.756 349 E HN 0.297 nan 8.360 nan 0.000 0.459 350 F N 2.298 122.278 119.950 0.051 0.000 2.095 350 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 350 F C 2.202 178.105 175.800 0.172 0.000 1.104 350 F CA 1.770 59.875 58.000 0.175 0.000 1.232 350 F CB -0.075 39.033 39.000 0.180 0.000 0.987 350 F HN -0.067 nan 8.300 nan 0.000 0.475 351 Q N -0.155 119.784 119.800 0.231 0.000 2.096 351 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 351 Q C 2.134 178.176 176.000 0.069 0.000 0.982 351 Q CA 1.687 57.574 55.803 0.139 0.000 0.850 351 Q CB -0.324 28.513 28.738 0.164 0.000 0.901 351 Q HN 0.423 nan 8.270 nan 0.000 0.422 352 E N 0.001 120.254 120.200 0.087 0.000 2.110 352 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 352 E C 2.072 178.723 176.600 0.086 0.000 0.988 352 E CA 1.128 57.581 56.400 0.088 0.000 0.804 352 E CB -0.370 29.387 29.700 0.095 0.000 0.745 352 E HN 0.487 nan 8.360 nan 0.000 0.458 353 G N 1.506 110.361 108.800 0.092 0.000 2.446 353 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 353 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 353 G C 1.729 176.721 174.900 0.152 0.000 1.168 353 G CA 0.624 45.807 45.100 0.138 0.000 0.771 353 G HN 0.197 nan 8.290 nan 0.000 0.551 354 L N -0.026 121.210 121.223 0.021 0.000 2.131 354 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 354 L C 2.977 179.993 176.870 0.245 0.000 1.092 354 L CA 1.203 56.146 54.840 0.171 0.000 0.759 354 L CB -0.336 41.728 42.059 0.009 0.000 0.903 354 L HN 0.225 nan 8.230 nan 0.000 0.435 355 K N -0.024 120.447 120.400 0.118 0.000 2.057 355 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 355 K C 2.074 178.638 176.600 -0.060 0.000 1.049 355 K CA 1.075 57.403 56.287 0.068 0.000 0.931 355 K CB -0.063 32.477 32.500 0.067 0.000 0.714 355 K HN 0.203 nan 8.250 nan 0.000 0.440 356 I N 0.296 120.805 120.570 -0.101 0.000 2.226 356 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 356 I C 2.031 177.850 176.117 -0.498 0.000 1.100 356 I CA 1.673 62.772 61.300 -0.335 0.000 1.374 356 I CB -0.836 36.935 38.000 -0.381 0.000 1.057 356 I HN 0.033 nan 8.210 nan 0.000 0.413 357 F N -0.611 119.229 119.950 -0.183 0.000 2.664 357 F HA 0.039 4.566 4.527 -0.000 0.000 0.296 357 F C 0.834 176.205 175.800 -0.716 0.000 1.125 357 F CA 0.424 58.168 58.000 -0.427 0.000 1.444 357 F CB -0.122 38.600 39.000 -0.463 0.000 1.114 357 F HN -0.145 nan 8.300 nan 0.000 0.576 358 F N 0.625 120.607 119.950 0.053 0.000 2.564 358 F HA 0.318 4.845 4.527 -0.000 0.000 0.329 358 F C -1.621 174.181 175.800 0.003 0.000 1.458 358 F CA -2.407 55.627 58.000 0.058 0.000 1.117 358 F CB -0.002 39.056 39.000 0.097 0.000 1.383 358 F HN -0.244 nan 8.300 nan 0.000 0.571 359 P HA -0.171 nan 4.420 nan 0.000 0.213 359 P C 1.491 178.819 177.300 0.046 0.000 1.170 359 P CA 1.825 64.869 63.100 -0.094 0.000 0.902 359 P CB 0.280 31.802 31.700 -0.297 0.000 0.789 360 G N -0.278 108.567 108.800 0.074 0.000 3.383 360 G HA2 0.261 4.221 3.960 -0.000 0.000 0.251 360 G HA3 0.261 4.221 3.960 -0.000 0.000 0.251 360 G C 0.257 175.219 174.900 0.103 0.000 1.203 360 G CA -0.134 45.018 45.100 0.087 0.000 0.852 360 G HN 0.160 nan 8.290 nan 0.000 0.531 361 V N 1.589 121.595 119.914 0.153 0.000 2.509 361 V HA 0.350 4.470 4.120 -0.000 0.000 0.284 361 V C 1.050 177.218 176.094 0.124 0.000 1.047 361 V CA -0.749 61.645 62.300 0.157 0.000 0.952 361 V CB 1.340 33.330 31.823 0.278 0.000 0.988 361 V HN 0.462 nan 8.190 nan 0.000 0.469 362 S N 2.894 118.652 115.700 0.096 0.000 2.572 362 S HA -0.001 4.469 4.470 -0.000 0.000 0.267 362 S C 1.032 175.713 174.600 0.136 0.000 1.361 362 S CA 0.267 58.533 58.200 0.111 0.000 1.009 362 S CB 0.576 63.849 63.200 0.121 0.000 0.888 362 S HN 0.773 nan 8.310 nan 0.000 0.553 363 E N 0.558 120.843 120.200 0.142 0.000 2.106 363 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 363 E C 1.444 178.146 176.600 0.169 0.000 0.984 363 E CA 1.384 57.869 56.400 0.142 0.000 0.806 363 E CB -0.416 29.362 29.700 0.131 0.000 0.750 363 E HN 0.763 nan 8.360 nan 0.000 0.458 364 F N -0.209 119.783 119.950 0.071 0.000 2.102 364 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 364 F C 2.043 177.921 175.800 0.130 0.000 1.105 364 F CA 1.748 59.798 58.000 0.083 0.000 1.239 364 F CB -0.512 38.525 39.000 0.061 0.000 0.991 364 F HN 0.114 nan 8.300 nan 0.000 0.474 365 G N 0.506 109.326 108.800 0.032 0.000 2.440 365 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 365 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 365 G C 1.657 176.584 174.900 0.045 0.000 1.154 365 G CA 1.069 46.184 45.100 0.026 0.000 0.767 365 G HN 0.364 nan 8.290 nan 0.000 0.552 366 K N 0.080 120.503 120.400 0.039 0.000 2.097 366 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 366 K C 2.378 178.983 176.600 0.008 0.000 1.050 366 K CA 0.924 57.217 56.287 0.011 0.000 0.938 366 K CB -0.060 32.477 32.500 0.060 0.000 0.718 366 K HN 0.181 nan 8.250 nan 0.000 0.442 367 E N 0.788 120.976 120.200 -0.020 0.000 2.072 367 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 367 E C 2.188 178.752 176.600 -0.060 0.000 0.985 367 E CA 1.537 57.930 56.400 -0.010 0.000 0.801 367 E CB -0.071 29.622 29.700 -0.012 0.000 0.750 367 E HN 0.311 nan 8.360 nan 0.000 0.452 368 S N 0.540 116.108 115.700 -0.221 0.000 2.399 368 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 368 S C 2.151 176.704 174.600 -0.077 0.000 1.022 368 S CA 0.752 58.847 58.200 -0.176 0.000 0.983 368 S CB -0.476 62.599 63.200 -0.209 0.000 0.803 368 S HN 0.183 nan 8.310 nan 0.000 0.480 369 I N 1.059 121.609 120.570 -0.035 0.000 2.286 369 I HA -0.066 4.104 4.170 -0.000 0.000 0.245 369 I C 2.575 178.715 176.117 0.038 0.000 1.104 369 I CA 1.152 62.368 61.300 -0.140 0.000 1.397 369 I CB -0.380 37.527 38.000 -0.156 0.000 1.072 369 I HN 0.307 nan 8.210 nan 0.000 0.417 370 L N 0.170 121.476 121.223 0.138 0.000 2.046 370 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 370 L C 2.529 179.394 176.870 -0.009 0.000 1.077 370 L CA 1.539 56.510 54.840 0.219 0.000 0.747 370 L CB -0.323 41.904 42.059 0.279 0.000 0.896 370 L HN 0.126 nan 8.230 nan 0.000 0.432 371 F N -0.210 119.646 119.950 -0.156 0.000 2.134 371 F HA -0.281 4.246 4.527 -0.000 0.000 0.299 371 F C 2.450 178.046 175.800 -0.340 0.000 1.097 371 F CA 2.128 59.987 58.000 -0.235 0.000 1.264 371 F CB -0.274 38.604 39.000 -0.203 0.000 1.001 371 F HN 0.242 nan 8.300 nan 0.000 0.479 372 H N -1.657 117.190 119.070 -0.370 0.000 2.389 372 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 372 H C 1.351 176.252 175.328 -0.710 0.000 1.081 372 H CA 2.253 57.907 56.048 -0.656 0.000 1.345 372 H CB -0.323 28.718 29.762 -1.202 0.000 1.393 372 H HN 0.383 nan 8.280 nan 0.000 0.520 373 Y N -0.734 119.308 120.300 -0.430 0.000 2.457 373 Y HA 0.089 4.639 4.550 -0.000 0.000 0.263 373 Y C 1.508 177.001 175.900 -0.679 0.000 1.164 373 Y CA 0.758 58.636 58.100 -0.370 0.000 1.274 373 Y CB 0.597 39.032 38.460 -0.042 0.000 1.097 373 Y HN 0.289 nan 8.280 nan 0.000 0.523 374 T N -4.151 109.893 114.554 -0.850 0.000 3.215 374 T HA 0.090 4.440 4.350 -0.000 0.000 0.271 374 T C 0.067 173.732 174.700 -1.724 0.000 1.012 374 T CA -0.295 60.798 62.100 -1.678 0.000 0.899 374 T CB -0.227 67.941 68.868 -1.166 0.000 1.089 374 T HN -0.039 nan 8.240 nan 0.000 0.552 375 D N 1.858 121.595 120.400 -1.105 0.000 2.619 375 D HA 0.163 4.803 4.640 -0.000 0.000 0.224 375 D C -0.314 175.709 176.300 -0.462 0.000 1.133 375 D CA -0.847 52.690 54.000 -0.771 0.000 1.017 375 D CB -0.474 39.944 40.800 -0.638 0.000 1.077 375 D HN 0.487 nan 8.370 nan 0.000 0.503 376 W N 2.170 123.308 121.300 -0.270 0.000 2.493 376 W HA 0.006 4.666 4.660 -0.000 0.000 0.337 376 W C 0.620 177.037 176.519 -0.169 0.000 1.234 376 W CA -1.030 56.182 57.345 -0.222 0.000 1.286 376 W CB 0.388 29.716 29.460 -0.220 0.000 1.188 376 W HN -0.024 nan 8.180 nan 0.000 0.564 381 R N 3.809 124.167 120.500 -0.236 0.000 2.585 381 R HA 0.064 4.404 4.340 -0.000 0.000 0.275 381 R C -1.519 174.621 176.300 -0.266 0.000 1.018 381 R CA -0.199 55.765 56.100 -0.227 0.000 1.072 381 R CB 0.109 30.271 30.300 -0.230 0.000 0.953 381 R HN 0.267 nan 8.270 nan 0.000 0.419 382 P HA -0.165 nan 4.420 nan 0.000 0.223 382 P C 0.186 177.392 177.300 -0.158 0.000 1.151 382 P CA 1.246 64.259 63.100 -0.144 0.000 0.787 382 P CB 0.286 31.926 31.700 -0.100 0.000 0.788 383 E N -1.057 119.035 120.200 -0.180 0.000 2.465 383 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 383 E C 0.921 177.391 176.600 -0.216 0.000 1.028 383 E CA -0.228 56.080 56.400 -0.153 0.000 0.899 383 E CB -0.612 29.033 29.700 -0.092 0.000 1.032 383 E HN 0.086 nan 8.360 nan 0.000 0.468 384 N N 1.332 119.750 118.700 -0.469 0.000 2.018 384 N HA -0.183 4.557 4.740 -0.000 0.000 0.196 384 N C 1.345 176.518 175.510 -0.561 0.000 1.043 384 N CA 1.484 53.999 53.050 -0.892 0.000 0.856 384 N CB -0.530 36.676 38.487 -2.134 0.000 1.042 384 N HN 0.287 nan 8.380 nan 0.000 0.423 385 Y N 1.287 121.431 120.300 -0.260 0.000 2.274 385 Y HA -0.033 4.517 4.550 -0.000 0.000 0.290 385 Y C 2.635 178.687 175.900 0.253 0.000 1.145 385 Y CA 0.912 59.050 58.100 0.062 0.000 1.203 385 Y CB -0.296 38.218 38.460 0.090 0.000 0.984 385 Y HN 0.065 nan 8.280 nan 0.000 0.533 386 R N 0.800 121.450 120.500 0.251 0.000 2.073 386 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 386 R C 1.825 178.345 176.300 0.366 0.000 1.134 386 R CA 1.974 58.239 56.100 0.274 0.000 0.952 386 R CB -0.175 30.106 30.300 -0.031 0.000 0.850 386 R HN 0.411 nan 8.270 nan 0.000 0.433 387 E N -0.255 120.088 120.200 0.238 0.000 2.150 387 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 387 E C 1.891 178.674 176.600 0.306 0.000 0.985 387 E CA 0.905 57.458 56.400 0.254 0.000 0.814 387 E CB -0.010 29.786 29.700 0.159 0.000 0.752 387 E HN 0.454 nan 8.360 nan 0.000 0.466 388 A N 1.258 124.289 122.820 0.353 0.000 1.898 388 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 388 A C 2.148 180.015 177.584 0.472 0.000 1.181 388 A CA 0.826 53.125 52.037 0.437 0.000 0.620 388 A CB -0.450 18.806 19.000 0.426 0.000 0.819 388 A HN 0.200 nan 8.150 nan 0.000 0.442 389 L N 0.136 121.743 121.223 0.640 0.000 2.083 389 L HA -0.019 4.320 4.340 -0.000 0.000 0.209 389 L C 2.388 179.307 176.870 0.081 0.000 1.083 389 L CA 2.104 57.166 54.840 0.371 0.000 0.752 389 L CB -0.912 41.364 42.059 0.362 0.000 0.899 389 L HN 0.319 nan 8.230 nan 0.000 0.433 390 G N -1.263 107.637 108.800 0.168 0.000 2.421 390 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 390 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 390 G C 1.312 176.261 174.900 0.082 0.000 1.171 390 G CA 0.793 45.958 45.100 0.107 0.000 0.775 390 G HN 0.397 nan 8.290 nan 0.000 0.543 391 D N 0.204 120.695 120.400 0.152 0.000 2.144 391 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 391 D C 2.749 179.077 176.300 0.046 0.000 0.984 391 D CA 0.598 54.711 54.000 0.188 0.000 0.834 391 D CB -0.194 40.819 40.800 0.355 0.000 0.955 391 D HN 0.184 nan 8.370 nan 0.000 0.465 392 V N 0.824 120.620 119.914 -0.198 0.000 2.295 392 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 392 V C 2.672 178.653 176.094 -0.188 0.000 1.049 392 V CA 1.097 63.195 62.300 -0.337 0.000 1.024 392 V CB -0.356 31.297 31.823 -0.284 0.000 0.648 392 V HN 0.053 nan 8.190 nan 0.000 0.447 393 V N 0.615 120.389 119.914 -0.234 0.000 2.427 393 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 393 V C 2.538 178.527 176.094 -0.176 0.000 1.051 393 V CA 2.060 64.155 62.300 -0.342 0.000 1.048 393 V CB -1.180 30.258 31.823 -0.642 0.000 0.666 393 V HN 0.615 nan 8.190 nan 0.000 0.456 394 G N -0.514 108.270 108.800 -0.026 0.000 2.394 394 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 394 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 394 G C 1.216 176.182 174.900 0.110 0.000 1.165 394 G CA 0.790 45.973 45.100 0.138 0.000 0.784 394 G HN 0.488 nan 8.290 nan 0.000 0.535 395 D N -0.463 119.965 120.400 0.047 0.000 2.097 395 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 395 D C 1.951 178.066 176.300 -0.308 0.000 0.984 395 D CA 0.743 54.763 54.000 0.033 0.000 0.826 395 D CB -0.354 40.629 40.800 0.304 0.000 0.973 395 D HN 0.340 nan 8.370 nan 0.000 0.460 396 Y N 1.724 121.482 120.300 -0.905 0.000 2.163 396 Y HA -0.123 4.426 4.550 -0.000 0.000 0.288 396 Y C 1.596 177.144 175.900 -0.587 0.000 1.136 396 Y CA 1.635 59.025 58.100 -1.183 0.000 1.147 396 Y CB -0.472 37.017 38.460 -1.617 0.000 0.987 396 Y HN -0.102 nan 8.280 nan 0.000 0.509 397 N N -1.651 116.660 118.700 -0.649 0.000 2.416 397 N HA 0.020 4.760 4.740 -0.000 0.000 0.177 397 N C 0.524 175.484 175.510 -0.917 0.000 1.036 397 N CA 1.384 53.911 53.050 -0.872 0.000 0.901 397 N CB 0.041 37.941 38.487 -0.978 0.000 0.976 397 N HN 0.343 nan 8.380 nan 0.000 0.444 398 F N -1.186 118.704 119.950 -0.101 0.000 2.334 398 F HA 0.379 4.906 4.527 -0.000 0.000 0.269 398 F C 1.559 177.373 175.800 0.022 0.000 0.879 398 F CA -0.430 57.575 58.000 0.008 0.000 1.102 398 F CB 0.024 39.059 39.000 0.059 0.000 1.032 398 F HN -0.154 nan 8.300 nan 0.000 0.782 399 I N 0.197 120.918 120.570 0.251 0.000 2.142 399 I HA -0.305 3.865 4.170 -0.000 0.000 0.240 399 I C 2.129 178.331 176.117 0.142 0.000 1.078 399 I CA 1.438 62.870 61.300 0.220 0.000 1.343 399 I CB -0.552 37.587 38.000 0.231 0.000 1.046 399 I HN 0.301 nan 8.210 nan 0.000 0.405 400 c N 0.838 119.498 118.600 0.101 0.000 2.429 400 c HA -0.063 4.507 4.570 -0.000 0.000 0.277 400 c C 0.318 174.444 174.090 0.059 0.000 1.262 400 c CA 0.834 57.226 56.329 0.106 0.000 1.733 400 c CB -1.934 40.689 42.510 0.187 0.000 2.010 400 c HN 0.362 nan 8.230 nan 0.000 0.483 401 P HA -0.052 nan 4.420 nan 0.000 0.217 401 P C 1.617 178.912 177.300 -0.009 0.000 1.150 401 P CA 2.253 65.318 63.100 -0.059 0.000 0.832 401 P CB -0.162 31.411 31.700 -0.211 0.000 0.787 402 A N -0.620 122.220 122.820 0.035 0.000 1.902 402 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 402 A C 2.205 179.902 177.584 0.189 0.000 1.181 402 A CA 1.403 53.503 52.037 0.105 0.000 0.623 402 A CB -1.647 17.459 19.000 0.177 0.000 0.818 402 A HN 0.094 nan 8.150 nan 0.000 0.443 403 L N -1.010 120.264 121.223 0.085 0.000 2.017 403 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 403 L C 2.708 179.564 176.870 -0.022 0.000 1.073 403 L CA 1.747 56.511 54.840 -0.127 0.000 0.745 403 L CB -0.465 41.490 42.059 -0.174 0.000 0.894 403 L HN 0.406 nan 8.230 nan 0.000 0.432 404 E N 0.211 120.440 120.200 0.048 0.000 2.085 404 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 404 E C 1.945 178.584 176.600 0.065 0.000 0.994 404 E CA 1.462 57.905 56.400 0.072 0.000 0.801 404 E CB -0.357 29.393 29.700 0.082 0.000 0.743 404 E HN 0.357 nan 8.360 nan 0.000 0.453 405 F N 0.617 120.516 119.950 -0.085 0.000 2.095 405 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 405 F C 2.161 177.918 175.800 -0.072 0.000 1.104 405 F CA 2.172 60.086 58.000 -0.143 0.000 1.232 405 F CB -0.732 38.082 39.000 -0.310 0.000 0.987 405 F HN 0.002 nan 8.300 nan 0.000 0.475 406 T N 0.534 115.104 114.554 0.025 0.000 2.674 406 T HA -0.259 4.091 4.350 -0.000 0.000 0.265 406 T C 1.961 176.617 174.700 -0.073 0.000 1.039 406 T CA 1.827 63.853 62.100 -0.124 0.000 1.150 406 T CB -0.404 68.255 68.868 -0.348 0.000 0.864 406 T HN 0.255 nan 8.240 nan 0.000 0.427 407 K N 0.827 121.246 120.400 0.032 0.000 2.032 407 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 407 K C 2.262 178.955 176.600 0.156 0.000 1.048 407 K CA 1.217 57.654 56.287 0.250 0.000 0.927 407 K CB 0.030 32.673 32.500 0.237 0.000 0.712 407 K HN -0.004 nan 8.250 nan 0.000 0.441 408 K N 0.091 120.538 120.400 0.078 0.000 2.097 408 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 408 K C 1.981 178.690 176.600 0.181 0.000 1.049 408 K CA 1.224 57.583 56.287 0.119 0.000 0.933 408 K CB -0.487 32.065 32.500 0.087 0.000 0.717 408 K HN 0.232 nan 8.250 nan 0.000 0.442 409 F N 2.058 121.877 119.950 -0.219 0.000 2.113 409 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 409 F C 2.460 178.333 175.800 0.121 0.000 1.103 409 F CA 1.779 59.614 58.000 -0.275 0.000 1.248 409 F CB -0.235 38.331 39.000 -0.724 0.000 0.999 409 F HN 0.092 nan 8.300 nan 0.000 0.475 410 S N -0.615 115.283 115.700 0.331 0.000 2.423 410 S HA -0.211 4.259 4.470 -0.000 0.000 0.231 410 S C 1.691 176.400 174.600 0.181 0.000 1.014 410 S CA 1.278 59.651 58.200 0.289 0.000 0.965 410 S CB -0.760 62.620 63.200 0.301 0.000 0.785 410 S HN 0.577 nan 8.310 nan 0.000 0.495 411 E N -0.236 120.049 120.200 0.142 0.000 2.463 411 E HA -0.067 4.283 4.350 -0.000 0.000 0.201 411 E C 0.025 176.478 176.600 -0.245 0.000 1.045 411 E CA 0.759 57.128 56.400 -0.052 0.000 0.872 411 E CB -0.110 29.530 29.700 -0.100 0.000 0.797 411 E HN 0.806 nan 8.360 nan 0.000 0.538 412 W N -0.498 120.818 121.300 0.026 0.000 3.067 412 W HA 0.314 4.974 4.660 -0.000 0.000 0.417 412 W C 1.247 177.745 176.519 -0.035 0.000 1.029 412 W CA 0.367 57.693 57.345 -0.032 0.000 1.992 412 W CB 0.845 30.246 29.460 -0.099 0.000 1.122 412 W HN 0.114 nan 8.180 nan 0.000 0.681 413 G N 0.173 109.042 108.800 0.115 0.000 2.308 413 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.221 413 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.221 413 G C 0.307 175.279 174.900 0.120 0.000 1.032 413 G CA -0.355 44.802 45.100 0.095 0.000 0.623 413 G HN 0.274 nan 8.290 nan 0.000 0.506 414 N N 1.596 120.400 118.700 0.173 0.000 2.525 414 N HA 0.468 5.208 4.740 -0.000 0.000 0.271 414 N C -0.158 175.471 175.510 0.199 0.000 1.194 414 N CA -0.414 52.767 53.050 0.219 0.000 0.964 414 N CB 0.353 39.051 38.487 0.353 0.000 1.126 414 N HN 0.261 nan 8.380 nan 0.000 0.452 415 N N 0.755 119.543 118.700 0.147 0.000 2.492 415 N HA 0.358 5.098 4.740 -0.000 0.000 0.262 415 N C -0.962 174.519 175.510 -0.049 0.000 1.202 415 N CA -0.005 53.040 53.050 -0.009 0.000 0.926 415 N CB 0.745 39.247 38.487 0.024 0.000 1.078 415 N HN 0.575 nan 8.380 nan 0.000 0.454 416 A N 1.884 124.523 122.820 -0.302 0.000 2.449 416 A HA 0.777 5.097 4.320 -0.000 0.000 0.302 416 A C -1.445 175.824 177.584 -0.525 0.000 1.048 416 A CA -0.620 51.293 52.037 -0.207 0.000 0.708 416 A CB 0.783 19.807 19.000 0.041 0.000 1.274 416 A HN 0.474 nan 8.150 nan 0.000 0.410 417 F N 0.736 120.659 119.950 -0.045 0.000 2.529 417 F HA 0.669 5.196 4.527 -0.000 0.000 0.320 417 F C -0.675 175.243 175.800 0.196 0.000 1.118 417 F CA -0.575 57.380 58.000 -0.076 0.000 0.915 417 F CB 2.077 40.513 39.000 -0.939 0.000 1.161 417 F HN 0.528 nan 8.300 nan 0.000 0.445 418 F N 4.253 124.614 119.950 0.685 0.000 2.507 418 F HA 0.602 5.129 4.527 -0.000 0.000 0.325 418 F C -1.066 175.219 175.800 0.808 0.000 1.116 418 F CA -1.282 57.030 58.000 0.521 0.000 0.930 418 F CB 1.155 40.280 39.000 0.208 0.000 1.146 418 F HN 0.451 nan 8.300 nan 0.000 0.447 419 Y N 3.874 124.361 120.300 0.312 0.000 2.562 419 Y HA 0.672 5.222 4.550 -0.000 0.000 0.343 419 Y C -2.151 173.997 175.900 0.414 0.000 1.025 419 Y CA -1.748 56.571 58.100 0.365 0.000 1.082 419 Y CB 1.167 39.781 38.460 0.256 0.000 1.264 419 Y HN 0.559 nan 8.280 nan 0.000 0.478 420 Y N 3.918 124.529 120.300 0.518 0.000 2.426 420 Y HA 0.398 4.948 4.550 -0.000 0.000 0.325 420 Y C -1.802 174.374 175.900 0.460 0.000 0.989 420 Y CA -2.508 55.844 58.100 0.419 0.000 1.284 420 Y CB 0.572 39.303 38.460 0.452 0.000 1.104 420 Y HN 0.736 nan 8.280 nan 0.000 0.481 421 F N 6.596 126.646 119.950 0.168 0.000 2.438 421 F HA 0.262 4.789 4.527 -0.000 0.000 0.360 421 F C 0.529 176.189 175.800 -0.233 0.000 1.118 421 F CA -0.056 57.965 58.000 0.035 0.000 1.164 421 F CB 0.598 39.689 39.000 0.152 0.000 1.131 421 F HN 0.644 nan 8.300 nan 0.000 0.527 422 E N 3.240 123.041 120.200 -0.665 0.000 2.789 422 E HA 0.078 4.427 4.350 -0.000 0.000 0.208 422 E C -0.765 175.520 176.600 -0.524 0.000 0.988 422 E CA -0.431 55.652 56.400 -0.528 0.000 1.092 422 E CB -0.038 29.473 29.700 -0.315 0.000 1.066 422 E HN 0.596 nan 8.360 nan 0.000 0.465 423 H N 1.660 120.113 119.070 -1.029 0.000 2.488 423 H HA 0.320 4.876 4.556 -0.000 0.000 0.322 423 H C -0.729 174.369 175.328 -0.384 0.000 1.078 423 H CA -0.765 54.874 56.048 -0.682 0.000 1.260 423 H CB 1.023 30.300 29.762 -0.807 0.000 1.425 423 H HN 0.006 nan 8.280 nan 0.000 0.471 424 R N 4.424 124.406 120.500 -0.863 0.000 2.202 424 R HA 0.232 4.572 4.340 -0.000 0.000 0.334 424 R C -0.379 175.600 176.300 -0.535 0.000 1.036 424 R CA -0.437 55.371 56.100 -0.487 0.000 0.878 424 R CB 0.530 30.668 30.300 -0.270 0.000 1.067 424 R HN 0.714 nan 8.270 nan 0.000 0.457 425 S N 2.098 117.762 115.700 -0.059 0.000 2.573 425 S HA -0.088 4.381 4.470 -0.000 0.000 0.297 425 S C 1.389 176.091 174.600 0.170 0.000 1.280 425 S CA 0.370 58.753 58.200 0.306 0.000 1.061 425 S CB 0.586 64.085 63.200 0.497 0.000 0.812 425 S HN 0.796 nan 8.310 nan 0.000 0.500 426 S N 3.933 119.797 115.700 0.274 0.000 2.481 426 S HA 0.035 4.505 4.470 -0.000 0.000 0.231 426 S C 1.051 175.683 174.600 0.054 0.000 0.996 426 S CA 0.526 58.811 58.200 0.143 0.000 0.942 426 S CB -0.190 63.114 63.200 0.173 0.000 0.768 426 S HN 0.805 nan 8.310 nan 0.000 0.520 427 K N 0.723 121.149 120.400 0.044 0.000 2.372 427 K HA 0.322 4.642 4.320 -0.000 0.000 0.200 427 K C -0.172 176.426 176.600 -0.003 0.000 1.022 427 K CA -0.385 55.870 56.287 -0.053 0.000 1.125 427 K CB 0.137 32.505 32.500 -0.221 0.000 0.855 427 K HN 0.257 nan 8.250 nan 0.000 0.524 428 L N 2.909 124.151 121.223 0.032 0.000 2.584 428 L HA 0.005 4.345 4.340 -0.000 0.000 0.272 428 L C -1.596 175.250 176.870 -0.040 0.000 1.195 428 L CA -0.449 54.382 54.840 -0.015 0.000 0.920 428 L CB 0.668 42.686 42.059 -0.067 0.000 1.173 428 L HN 0.016 nan 8.230 nan 0.000 0.489 429 P HA -0.055 nan 4.420 nan 0.000 0.222 429 P C -0.415 176.849 177.300 -0.060 0.000 1.153 429 P CA 0.604 63.590 63.100 -0.189 0.000 0.798 429 P CB 0.165 31.525 31.700 -0.567 0.000 0.796 430 W N 2.016 123.305 121.300 -0.019 0.000 2.161 430 W HA 0.255 4.915 4.660 -0.000 0.000 0.344 430 W C -1.597 174.834 176.519 -0.146 0.000 1.262 430 W CA -1.991 55.329 57.345 -0.041 0.000 1.270 430 W CB -0.889 28.450 29.460 -0.202 0.000 1.126 430 W HN -0.132 nan 8.180 nan 0.000 0.598 431 P HA -0.011 nan 4.420 nan 0.000 0.272 431 P C 0.090 177.312 177.300 -0.129 0.000 1.223 431 P CA 0.281 63.359 63.100 -0.036 0.000 0.784 431 P CB 0.938 32.652 31.700 0.024 0.000 0.923 432 E N 1.283 121.476 120.200 -0.011 0.000 2.130 432 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 432 E C 1.785 178.408 176.600 0.037 0.000 0.998 432 E CA 1.404 57.809 56.400 0.007 0.000 0.806 432 E CB -0.340 29.396 29.700 0.060 0.000 0.738 432 E HN 0.692 nan 8.360 nan 0.000 0.459 433 W N 0.353 121.689 121.300 0.060 0.000 2.392 433 W HA -0.128 4.532 4.660 -0.000 0.000 0.279 433 W C 1.385 177.951 176.519 0.078 0.000 1.225 433 W CA 0.544 57.931 57.345 0.070 0.000 1.233 433 W CB -0.552 28.960 29.460 0.086 0.000 1.122 433 W HN 0.025 nan 8.180 nan 0.000 0.561 434 M N 1.382 120.603 119.600 -0.631 0.000 2.562 434 M HA 0.119 4.599 4.480 -0.000 0.000 0.257 434 M C 1.742 177.897 176.300 -0.242 0.000 1.099 434 M CA 1.473 56.374 55.300 -0.665 0.000 1.099 434 M CB -0.712 31.328 32.600 -0.933 0.000 1.427 434 M HN 0.163 nan 8.290 nan 0.000 0.489 435 G N 0.536 109.254 108.800 -0.137 0.000 2.582 435 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.288 435 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.288 435 G C -0.165 174.676 174.900 -0.098 0.000 1.247 435 G CA -0.228 44.828 45.100 -0.073 0.000 0.972 435 G HN 0.205 nan 8.290 nan 0.000 0.557 436 V N 2.072 121.950 119.914 -0.059 0.000 2.287 436 V HA 0.341 4.461 4.120 -0.000 0.000 0.246 436 V C 1.228 177.341 176.094 0.032 0.000 1.165 436 V CA 0.530 62.818 62.300 -0.019 0.000 1.088 436 V CB -0.088 31.705 31.823 -0.051 0.000 1.242 436 V HN 0.503 nan 8.190 nan 0.000 0.497 437 M N 2.541 122.145 119.600 0.006 0.000 2.226 437 M HA 0.235 4.715 4.480 -0.000 0.000 0.324 437 M C 0.592 176.981 176.300 0.149 0.000 1.112 437 M CA -0.335 54.973 55.300 0.014 0.000 1.176 437 M CB 0.190 32.695 32.600 -0.158 0.000 1.430 437 M HN 0.623 nan 8.290 nan 0.000 0.462 438 H N 0.345 119.361 119.070 -0.090 0.000 3.004 438 H HA 0.239 4.795 4.556 -0.000 0.000 0.316 438 H C 0.963 176.175 175.328 -0.193 0.000 1.014 438 H CA 1.658 57.576 56.048 -0.216 0.000 1.454 438 H CB 0.121 29.649 29.762 -0.389 0.000 1.472 438 H HN 0.737 nan 8.280 nan 0.000 0.571 439 G N 3.694 112.129 108.800 -0.608 0.000 2.195 439 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.246 439 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.246 439 G C 0.438 175.140 174.900 -0.331 0.000 0.984 439 G CA 0.394 45.126 45.100 -0.615 0.000 0.633 439 G HN 0.638 nan 8.290 nan 0.000 0.525 440 Y N 1.366 121.688 120.300 0.036 0.000 2.583 440 Y HA 0.303 4.853 4.550 -0.000 0.000 0.294 440 Y C 2.106 178.073 175.900 0.111 0.000 1.170 440 Y CA 0.727 58.936 58.100 0.182 0.000 1.265 440 Y CB 0.461 39.057 38.460 0.228 0.000 1.119 440 Y HN 0.485 nan 8.280 nan 0.000 0.522 441 E N -0.399 119.716 120.200 -0.142 0.000 2.447 441 E HA -0.003 4.347 4.350 -0.000 0.000 0.204 441 E C 1.565 178.045 176.600 -0.200 0.000 0.977 441 E CA 0.410 56.390 56.400 -0.699 0.000 0.950 441 E CB -0.422 28.439 29.700 -1.399 0.000 0.975 441 E HN 0.519 nan 8.360 nan 0.000 0.496 442 I N 2.987 123.545 120.570 -0.020 0.000 2.118 442 I HA -0.341 3.829 4.170 -0.000 0.000 0.241 442 I C 2.714 178.901 176.117 0.116 0.000 1.070 442 I CA 2.398 63.761 61.300 0.104 0.000 1.327 442 I CB -0.488 37.628 38.000 0.193 0.000 1.034 442 I HN 0.245 nan 8.210 nan 0.000 0.405 443 E N 0.833 121.082 120.200 0.082 0.000 2.209 443 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 443 E C 2.025 178.542 176.600 -0.138 0.000 0.993 443 E CA 1.469 57.858 56.400 -0.017 0.000 0.819 443 E CB -0.471 29.233 29.700 0.005 0.000 0.745 443 E HN 0.447 nan 8.360 nan 0.000 0.477 444 F N 1.055 120.937 119.950 -0.113 0.000 2.234 444 F HA -0.021 4.506 4.527 -0.000 0.000 0.296 444 F C 2.370 178.002 175.800 -0.280 0.000 1.089 444 F CA 0.569 58.458 58.000 -0.186 0.000 1.343 444 F CB -0.159 38.765 39.000 -0.126 0.000 1.040 444 F HN -0.127 nan 8.300 nan 0.000 0.498 445 V N -0.971 118.838 119.914 -0.175 0.000 2.427 445 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 445 V C 1.817 177.710 176.094 -0.336 0.000 1.051 445 V CA 1.612 63.647 62.300 -0.442 0.000 1.048 445 V CB -0.685 30.876 31.823 -0.436 0.000 0.666 445 V HN 0.202 nan 8.190 nan 0.000 0.456 446 F N 0.528 120.351 119.950 -0.211 0.000 2.811 446 F HA 0.358 4.885 4.527 -0.000 0.000 0.301 446 F C 1.852 177.616 175.800 -0.060 0.000 1.151 446 F CA 0.766 58.668 58.000 -0.165 0.000 1.412 446 F CB -0.280 38.573 39.000 -0.245 0.000 1.113 446 F HN 0.281 nan 8.300 nan 0.000 0.579 447 G N 0.183 108.975 108.800 -0.015 0.000 2.160 447 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 447 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 447 G C 0.976 175.771 174.900 -0.174 0.000 1.022 447 G CA 0.330 45.374 45.100 -0.092 0.000 0.741 447 G HN 0.301 nan 8.290 nan 0.000 0.508 448 L N 0.262 121.422 121.223 -0.105 0.000 2.083 448 L HA 0.060 4.400 4.340 -0.000 0.000 0.209 448 L C 0.278 176.932 176.870 -0.361 0.000 1.083 448 L CA 2.628 57.431 54.840 -0.062 0.000 0.752 448 L CB -0.865 41.192 42.059 -0.004 0.000 0.899 448 L HN 0.203 nan 8.230 nan 0.000 0.433 449 P HA -0.065 nan 4.420 nan 0.000 0.234 449 P C 1.674 178.722 177.300 -0.420 0.000 1.167 449 P CA 0.869 63.455 63.100 -0.857 0.000 0.763 449 P CB 0.063 31.033 31.700 -1.216 0.000 0.835 450 L N -1.039 119.940 121.223 -0.407 0.000 2.395 450 L HA -0.027 4.313 4.340 -0.000 0.000 0.218 450 L C 1.155 177.771 176.870 -0.423 0.000 1.130 450 L CA 0.566 55.177 54.840 -0.382 0.000 0.826 450 L CB -0.559 41.319 42.059 -0.301 0.000 0.941 450 L HN -0.016 nan 8.230 nan 0.000 0.451 451 E N 0.734 120.781 120.200 -0.255 0.000 2.070 451 E HA 0.033 4.383 4.350 -0.000 0.000 0.282 451 E C 1.036 177.626 176.600 -0.016 0.000 1.104 451 E CA -0.092 56.290 56.400 -0.030 0.000 0.876 451 E CB 0.507 30.269 29.700 0.103 0.000 1.055 451 E HN -0.064 nan 8.360 nan 0.000 0.401 452 R N 3.554 124.011 120.500 -0.072 0.000 2.152 452 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 452 R C 1.104 177.412 176.300 0.013 0.000 1.117 452 R CA 0.588 56.664 56.100 -0.040 0.000 0.981 452 R CB -0.080 30.170 30.300 -0.082 0.000 0.870 452 R HN 0.469 nan 8.270 nan 0.000 0.451 453 R N 0.897 121.421 120.500 0.040 0.000 2.249 453 R HA -0.045 4.295 4.340 -0.000 0.000 0.230 453 R C 0.189 176.504 176.300 0.026 0.000 1.121 453 R CA 0.613 56.736 56.100 0.038 0.000 0.997 453 R CB -0.626 29.709 30.300 0.059 0.000 0.867 453 R HN 0.308 nan 8.270 nan 0.000 0.465 457 T N -1.880 112.800 114.554 0.209 0.000 2.726 457 T HA 0.154 4.504 4.350 -0.000 0.000 0.294 457 T C 1.056 175.798 174.700 0.070 0.000 1.013 457 T CA -0.156 62.012 62.100 0.113 0.000 0.996 457 T CB 1.072 70.007 68.868 0.112 0.000 1.016 457 T HN 0.723 nan 8.240 nan 0.000 0.529 458 K N 0.652 121.070 120.400 0.030 0.000 2.062 458 K HA 0.143 4.463 4.320 -0.000 0.000 0.205 458 K C 2.449 179.042 176.600 -0.013 0.000 1.051 458 K CA 1.562 57.846 56.287 -0.004 0.000 0.941 458 K CB -1.152 31.341 32.500 -0.011 0.000 0.719 458 K HN 0.725 nan 8.250 nan 0.000 0.440 459 A N 0.830 123.648 122.820 -0.003 0.000 1.940 459 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 459 A C 1.973 179.527 177.584 -0.049 0.000 1.176 459 A CA 1.991 54.009 52.037 -0.031 0.000 0.631 459 A CB -0.560 18.423 19.000 -0.029 0.000 0.814 459 A HN 0.539 nan 8.150 nan 0.000 0.446 460 E N -0.941 119.263 120.200 0.007 0.000 2.152 460 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 460 E C 2.051 178.646 176.600 -0.008 0.000 0.983 460 E CA 0.921 57.369 56.400 0.080 0.000 0.818 460 E CB -0.064 29.770 29.700 0.223 0.000 0.758 460 E HN 0.810 nan 8.360 nan 0.000 0.467 461 E N 0.889 121.049 120.200 -0.067 0.000 2.047 461 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 461 E C 2.070 178.613 176.600 -0.095 0.000 0.987 461 E CA 0.841 57.164 56.400 -0.128 0.000 0.799 461 E CB 0.012 29.639 29.700 -0.122 0.000 0.752 461 E HN 0.219 nan 8.360 nan 0.000 0.449 462 I N 0.871 121.402 120.570 -0.066 0.000 2.163 462 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 462 I C 2.617 178.710 176.117 -0.040 0.000 1.085 462 I CA 0.593 61.860 61.300 -0.054 0.000 1.347 462 I CB -0.306 37.666 38.000 -0.047 0.000 1.044 462 I HN 0.256 nan 8.210 nan 0.000 0.408 463 L N 0.384 121.586 121.223 -0.034 0.000 2.017 463 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 463 L C 2.666 179.561 176.870 0.043 0.000 1.073 463 L CA 2.179 57.007 54.840 -0.021 0.000 0.745 463 L CB -0.840 41.170 42.059 -0.082 0.000 0.894 463 L HN 0.184 nan 8.230 nan 0.000 0.432 464 S N -0.987 114.774 115.700 0.103 0.000 2.382 464 S HA -0.241 4.229 4.470 -0.000 0.000 0.228 464 S C 2.259 176.823 174.600 -0.060 0.000 1.027 464 S CA 1.293 59.520 58.200 0.044 0.000 0.991 464 S CB -0.391 62.721 63.200 -0.146 0.000 0.823 464 S HN 0.519 nan 8.310 nan 0.000 0.469 465 R N 1.232 121.692 120.500 -0.066 0.000 2.096 465 R HA 0.074 4.414 4.340 -0.000 0.000 0.235 465 R C 2.314 178.598 176.300 -0.026 0.000 1.127 465 R CA 2.116 58.180 56.100 -0.060 0.000 0.968 465 R CB -0.927 29.334 30.300 -0.065 0.000 0.861 465 R HN 0.419 nan 8.270 nan 0.000 0.440 466 S N 0.043 115.735 115.700 -0.013 0.000 2.357 466 S HA -0.029 4.441 4.470 -0.000 0.000 0.221 466 S C 1.932 176.556 174.600 0.041 0.000 1.031 466 S CA 1.317 59.530 58.200 0.021 0.000 0.982 466 S CB -0.251 62.960 63.200 0.018 0.000 0.853 466 S HN 0.265 nan 8.310 nan 0.000 0.458 467 I N 1.343 121.897 120.570 -0.027 0.000 2.208 467 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 467 I C 2.217 178.265 176.117 -0.116 0.000 1.097 467 I CA 0.892 62.112 61.300 -0.133 0.000 1.363 467 I CB -0.436 37.334 38.000 -0.383 0.000 1.051 467 I HN 0.134 nan 8.210 nan 0.000 0.413 468 V N 0.981 120.821 119.914 -0.123 0.000 2.287 468 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 468 V C 2.535 178.655 176.094 0.045 0.000 1.053 468 V CA 2.136 64.387 62.300 -0.081 0.000 1.027 468 V CB -0.634 31.141 31.823 -0.080 0.000 0.646 468 V HN 0.379 nan 8.190 nan 0.000 0.447 469 K N 0.634 121.071 120.400 0.061 0.000 2.026 469 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 469 K C 2.211 178.909 176.600 0.163 0.000 1.048 469 K CA 1.629 57.973 56.287 0.095 0.000 0.929 469 K CB -0.414 32.135 32.500 0.082 0.000 0.713 469 K HN 0.339 nan 8.250 nan 0.000 0.439 470 R N -0.974 119.670 120.500 0.239 0.000 2.091 470 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 470 R C 2.419 178.937 176.300 0.363 0.000 1.136 470 R CA 1.840 58.142 56.100 0.337 0.000 0.959 470 R CB -0.498 30.116 30.300 0.524 0.000 0.856 470 R HN 0.408 nan 8.270 nan 0.000 0.437 471 W N 0.283 121.583 121.300 -0.000 0.000 2.363 471 W HA -0.148 4.512 4.660 -0.000 0.000 0.296 471 W C 2.352 178.835 176.519 -0.060 0.000 1.212 471 W CA 0.689 58.006 57.345 -0.046 0.000 1.260 471 W CB -0.082 29.307 29.460 -0.119 0.000 1.131 471 W HN 0.258 nan 8.180 nan 0.000 0.530 472 A N 0.608 123.518 122.820 0.150 0.000 1.873 472 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 472 A C 1.702 179.242 177.584 -0.073 0.000 1.186 472 A CA 1.771 53.807 52.037 -0.002 0.000 0.616 472 A CB -1.079 17.918 19.000 -0.005 0.000 0.823 472 A HN 0.200 nan 8.150 nan 0.000 0.442 473 N N -0.914 117.791 118.700 0.009 0.000 2.149 473 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 473 N C 1.333 176.808 175.510 -0.058 0.000 1.019 473 N CA 1.404 54.455 53.050 0.003 0.000 0.857 473 N CB -0.591 38.001 38.487 0.174 0.000 0.997 473 N HN 0.529 nan 8.380 nan 0.000 0.426 474 F N 1.488 121.324 119.950 -0.191 0.000 2.102 474 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 474 F C 2.153 177.816 175.800 -0.228 0.000 1.105 474 F CA 1.372 59.212 58.000 -0.266 0.000 1.239 474 F CB -0.608 38.156 39.000 -0.394 0.000 0.991 474 F HN 0.036 nan 8.300 nan 0.000 0.474 475 A N 0.349 123.023 122.820 -0.242 0.000 1.883 475 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 475 A C 2.263 179.618 177.584 -0.382 0.000 1.186 475 A CA 2.112 53.958 52.037 -0.318 0.000 0.624 475 A CB -0.693 18.189 19.000 -0.197 0.000 0.822 475 A HN 0.487 nan 8.150 nan 0.000 0.444 476 K N -1.888 118.223 120.400 -0.480 0.000 2.044 476 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 476 K C 1.316 177.528 176.600 -0.646 0.000 1.049 476 K CA 1.681 57.555 56.287 -0.688 0.000 0.945 476 K CB -0.197 31.585 32.500 -1.198 0.000 0.724 476 K HN 0.728 nan 8.250 nan 0.000 0.440 477 Y N -1.093 119.130 120.300 -0.130 0.000 2.481 477 Y HA 0.261 4.811 4.550 -0.000 0.000 0.247 477 Y C 1.112 176.916 175.900 -0.160 0.000 1.151 477 Y CA -0.205 57.828 58.100 -0.113 0.000 1.238 477 Y CB 1.276 39.700 38.460 -0.060 0.000 1.179 477 Y HN 0.181 nan 8.280 nan 0.000 0.524 478 G N 1.543 110.191 108.800 -0.254 0.000 2.153 478 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.252 478 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.252 478 G C -0.376 174.472 174.900 -0.086 0.000 0.994 478 G CA 0.268 45.137 45.100 -0.385 0.000 0.698 478 G HN 0.356 nan 8.290 nan 0.000 0.521 479 N N -0.153 118.520 118.700 -0.046 0.000 2.558 479 N HA 0.392 5.132 4.740 -0.000 0.000 0.285 479 N C -2.481 172.917 175.510 -0.187 0.000 1.112 479 N CA -1.635 51.329 53.050 -0.144 0.000 0.857 479 N CB 2.370 40.864 38.487 0.010 0.000 1.376 479 N HN -0.017 nan 8.380 nan 0.000 0.526 480 P HA 0.025 nan 4.420 nan 0.000 0.261 480 P C -0.513 176.789 177.300 0.003 0.000 1.650 480 P CA 0.070 62.972 63.100 -0.329 0.000 0.846 480 P CB 0.110 31.248 31.700 -0.937 0.000 1.758 481 Q N 0.590 120.420 119.800 0.050 0.000 2.212 481 Q HA 0.289 4.629 4.340 -0.000 0.000 0.238 481 Q C 0.247 176.342 176.000 0.159 0.000 0.955 481 Q CA -0.152 55.739 55.803 0.148 0.000 0.906 481 Q CB 1.283 30.090 28.738 0.116 0.000 1.215 481 Q HN 0.148 nan 8.270 nan 0.000 0.478 482 E N 1.549 121.842 120.200 0.154 0.000 2.346 482 E HA 0.122 4.472 4.350 -0.000 0.000 0.239 482 E C 0.039 176.697 176.600 0.097 0.000 0.943 482 E CA -0.208 56.265 56.400 0.122 0.000 0.751 482 E CB 0.627 30.396 29.700 0.115 0.000 1.241 482 E HN 0.696 nan 8.360 nan 0.000 0.423 483 T N 0.757 115.361 114.554 0.084 0.000 3.085 483 T HA -0.024 4.326 4.350 -0.000 0.000 0.263 483 T C 1.132 175.861 174.700 0.048 0.000 1.127 483 T CA 0.712 62.849 62.100 0.063 0.000 1.103 483 T CB 0.189 69.087 68.868 0.048 0.000 0.921 483 T HN 0.336 nan 8.240 nan 0.000 0.510 484 Q N 0.915 120.743 119.800 0.047 0.000 2.259 484 Q HA 0.190 4.530 4.340 -0.000 0.000 0.201 484 Q C 0.520 176.538 176.000 0.030 0.000 0.938 484 Q CA 0.390 56.214 55.803 0.035 0.000 0.872 484 Q CB 0.152 28.909 28.738 0.032 0.000 0.971 484 Q HN 0.389 nan 8.270 nan 0.000 0.494 485 N N 1.479 120.198 118.700 0.032 0.000 2.920 485 N HA 0.087 4.826 4.740 -0.000 0.000 0.310 485 N C -0.472 175.053 175.510 0.025 0.000 1.384 485 N CA 0.475 53.539 53.050 0.024 0.000 1.083 485 N CB 0.368 38.865 38.487 0.018 0.000 1.389 485 N HN 0.275 nan 8.380 nan 0.000 0.521 486 Q N -1.094 118.723 119.800 0.028 0.000 2.417 486 Q HA -0.221 4.119 4.340 -0.000 0.000 0.350 486 Q C -0.144 175.875 176.000 0.032 0.000 1.364 486 Q CA 1.047 56.867 55.803 0.029 0.000 1.024 486 Q CB -2.810 25.940 28.738 0.021 0.000 1.235 486 Q HN 0.424 nan 8.270 nan 0.000 0.388 487 S N 0.371 116.098 115.700 0.044 0.000 2.654 487 S HA 0.676 5.146 4.470 -0.000 0.000 0.283 487 S C 0.609 175.245 174.600 0.059 0.000 1.180 487 S CA -0.071 58.158 58.200 0.048 0.000 1.021 487 S CB 1.706 64.943 63.200 0.063 0.000 1.018 487 S HN 0.752 nan 8.310 nan 0.000 0.532 488 T N 2.439 117.024 114.554 0.052 0.000 2.902 488 T HA 0.096 4.446 4.350 -0.000 0.000 0.301 488 T C 0.462 175.226 174.700 0.107 0.000 1.012 488 T CA 0.203 62.339 62.100 0.059 0.000 1.151 488 T CB 0.517 69.402 68.868 0.028 0.000 0.946 488 T HN 0.519 nan 8.240 nan 0.000 0.542 489 S N 2.894 118.671 115.700 0.129 0.000 2.548 489 S HA 0.165 4.635 4.470 -0.000 0.000 0.277 489 S C -0.539 174.237 174.600 0.293 0.000 1.315 489 S CA -0.755 57.562 58.200 0.195 0.000 1.050 489 S CB 0.119 63.418 63.200 0.166 0.000 0.918 489 S HN 0.649 nan 8.310 nan 0.000 0.497 490 W N 8.193 129.584 121.300 0.153 0.000 2.357 490 W HA 0.398 5.058 4.660 -0.000 0.000 0.317 490 W C -2.530 174.190 176.519 0.336 0.000 1.101 490 W CA -2.976 54.505 57.345 0.226 0.000 1.380 490 W CB 0.446 30.020 29.460 0.190 0.000 1.266 490 W HN 0.516 nan 8.180 nan 0.000 0.419 491 P HA 0.081 nan 4.420 nan 0.000 0.277 491 P C -0.332 177.270 177.300 0.503 0.000 1.240 491 P CA -0.126 63.268 63.100 0.491 0.000 0.798 491 P CB 1.850 33.739 31.700 0.314 0.000 0.979 492 V N 3.082 123.131 119.914 0.225 0.000 2.843 492 V HA -0.033 4.087 4.120 -0.000 0.000 0.305 492 V C 0.557 176.695 176.094 0.074 0.000 1.065 492 V CA 0.290 62.509 62.300 -0.136 0.000 1.116 492 V CB -0.487 31.243 31.823 -0.155 0.000 0.968 492 V HN 0.460 nan 8.190 nan 0.000 0.487 493 F N 5.308 125.203 119.950 -0.092 0.000 2.391 493 F HA 0.535 5.062 4.527 -0.000 0.000 0.359 493 F C 0.185 175.995 175.800 0.015 0.000 1.122 493 F CA -0.500 57.533 58.000 0.056 0.000 1.120 493 F CB 0.472 39.559 39.000 0.145 0.000 1.142 493 F HN 0.395 nan 8.300 nan 0.000 0.483 494 K N 3.501 123.765 120.400 -0.228 0.000 2.259 494 K HA 0.322 4.641 4.320 -0.000 0.000 0.249 494 K C 0.863 177.294 176.600 -0.282 0.000 0.942 494 K CA -0.837 55.377 56.287 -0.122 0.000 0.816 494 K CB 1.939 34.388 32.500 -0.085 0.000 1.155 494 K HN 0.531 nan 8.250 nan 0.000 0.428 495 S N 0.358 116.017 115.700 -0.068 0.000 2.420 495 S HA -0.151 4.319 4.470 -0.000 0.000 0.237 495 S C 1.318 175.854 174.600 -0.108 0.000 1.023 495 S CA 1.759 59.931 58.200 -0.046 0.000 0.991 495 S CB -0.081 63.127 63.200 0.014 0.000 0.792 495 S HN 0.644 nan 8.310 nan 0.000 0.488 496 T N 1.383 115.867 114.554 -0.118 0.000 2.739 496 T HA 0.030 4.380 4.350 -0.000 0.000 0.246 496 T C 1.691 176.314 174.700 -0.128 0.000 1.058 496 T CA 0.788 62.830 62.100 -0.097 0.000 1.184 496 T CB -0.272 68.555 68.868 -0.068 0.000 0.887 496 T HN 0.403 nan 8.240 nan 0.000 0.408 497 E N 0.947 121.058 120.200 -0.148 0.000 2.208 497 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 497 E C 0.095 176.562 176.600 -0.221 0.000 0.988 497 E CA 0.092 56.408 56.400 -0.139 0.000 0.828 497 E CB -0.046 29.598 29.700 -0.094 0.000 0.763 497 E HN 0.448 nan 8.360 nan 0.000 0.478 498 Q N 0.901 120.418 119.800 -0.472 0.000 2.431 498 Q HA -0.217 4.123 4.340 -0.000 0.000 0.344 498 Q C -0.887 174.912 176.000 -0.336 0.000 1.384 498 Q CA 0.533 55.802 55.803 -0.890 0.000 0.984 498 Q CB -1.366 27.042 28.738 -0.551 0.000 1.204 498 Q HN 0.218 nan 8.270 nan 0.000 0.392 499 K N 1.114 121.415 120.400 -0.164 0.000 2.185 499 K HA 0.456 4.776 4.320 -0.000 0.000 0.271 499 K C -0.246 176.619 176.600 0.442 0.000 1.013 499 K CA -0.203 56.153 56.287 0.114 0.000 0.943 499 K CB 0.572 33.127 32.500 0.091 0.000 0.998 499 K HN 0.259 nan 8.250 nan 0.000 0.468 500 Y N -0.735 119.752 120.300 0.312 0.000 2.588 500 Y HA 0.585 5.135 4.550 -0.000 0.000 0.343 500 Y C -1.515 174.541 175.900 0.261 0.000 1.065 500 Y CA -1.694 56.685 58.100 0.466 0.000 1.038 500 Y CB 0.744 39.529 38.460 0.540 0.000 1.297 500 Y HN 0.333 nan 8.280 nan 0.000 0.467 501 L N 2.969 124.311 121.223 0.198 0.000 2.309 501 L HA 0.707 5.047 4.340 -0.000 0.000 0.282 501 L C -0.060 176.849 176.870 0.064 0.000 1.036 501 L CA -0.157 54.581 54.840 -0.171 0.000 0.806 501 L CB 1.683 43.224 42.059 -0.864 0.000 1.220 501 L HN 0.963 nan 8.230 nan 0.000 0.429 502 T N 3.207 117.790 114.554 0.047 0.000 2.875 502 T HA 0.619 4.969 4.350 -0.000 0.000 0.284 502 T C -0.252 174.468 174.700 0.034 0.000 0.995 502 T CA -0.661 61.549 62.100 0.182 0.000 1.060 502 T CB 0.703 69.687 68.868 0.194 0.000 0.967 502 T HN 0.507 nan 8.240 nan 0.000 0.476 503 L N 4.008 125.254 121.223 0.040 0.000 2.298 503 L HA 0.601 4.941 4.340 -0.000 0.000 0.284 503 L C -0.226 176.508 176.870 -0.226 0.000 1.013 503 L CA -0.748 54.053 54.840 -0.066 0.000 0.824 503 L CB 0.888 42.975 42.059 0.046 0.000 1.221 503 L HN 0.986 nan 8.230 nan 0.000 0.418 504 N N -0.889 117.692 118.700 -0.199 0.000 3.106 504 N HA 0.290 5.030 4.740 -0.000 0.000 0.253 504 N C 0.290 175.678 175.510 -0.204 0.000 1.506 504 N CA -0.294 52.616 53.050 -0.233 0.000 0.876 504 N CB 0.865 39.268 38.487 -0.141 0.000 1.452 504 N HN 0.286 nan 8.380 nan 0.000 0.542 505 T N -3.244 111.184 114.554 -0.210 0.000 2.978 505 T HA 0.062 4.412 4.350 -0.000 0.000 0.262 505 T C 0.767 175.415 174.700 -0.086 0.000 1.063 505 T CA 0.859 62.849 62.100 -0.182 0.000 1.140 505 T CB -0.448 68.290 68.868 -0.217 0.000 0.886 505 T HN 0.543 nan 8.240 nan 0.000 0.470 506 E N 2.523 122.690 120.200 -0.054 0.000 1.977 506 E HA 0.019 4.369 4.350 -0.000 0.000 0.201 506 E C 0.679 177.262 176.600 -0.029 0.000 0.976 506 E CA 1.166 57.549 56.400 -0.028 0.000 0.868 506 E CB -0.207 29.486 29.700 -0.012 0.000 0.816 506 E HN 0.620 nan 8.360 nan 0.000 0.522 507 S N 0.539 116.224 115.700 -0.025 0.000 2.619 507 S HA 0.254 4.724 4.470 -0.000 0.000 0.280 507 S C -0.342 174.244 174.600 -0.025 0.000 1.150 507 S CA -0.916 57.271 58.200 -0.021 0.000 0.978 507 S CB 1.660 64.853 63.200 -0.010 0.000 1.041 507 S HN 0.293 nan 8.310 nan 0.000 0.485 508 T N 2.041 116.577 114.554 -0.031 0.000 2.851 508 T HA 0.538 4.888 4.350 -0.000 0.000 0.298 508 T C -0.136 174.543 174.700 -0.034 0.000 0.977 508 T CA -0.473 61.604 62.100 -0.039 0.000 1.126 508 T CB 0.050 68.888 68.868 -0.051 0.000 0.916 508 T HN 0.778 nan 8.240 nan 0.000 0.529 509 R N 2.849 123.324 120.500 -0.041 0.000 2.807 509 R HA 0.563 4.903 4.340 -0.000 0.000 0.276 509 R C -0.639 175.598 176.300 -0.105 0.000 0.979 509 R CA -1.177 54.891 56.100 -0.054 0.000 0.928 509 R CB 1.514 31.790 30.300 -0.041 0.000 1.191 509 R HN 0.516 nan 8.270 nan 0.000 0.471 510 I N 3.149 123.659 120.570 -0.100 0.000 2.315 510 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 510 I C 0.101 176.086 176.117 -0.221 0.000 1.006 510 I CA -0.130 61.088 61.300 -0.137 0.000 1.265 510 I CB 0.984 38.959 38.000 -0.042 0.000 1.387 510 I HN 0.493 nan 8.210 nan 0.000 0.475 511 M N 4.933 124.248 119.600 -0.475 0.000 2.755 511 M HA 0.546 5.025 4.480 -0.000 0.000 0.298 511 M C 0.041 176.086 176.300 -0.427 0.000 1.251 511 M CA -0.618 54.371 55.300 -0.519 0.000 0.817 511 M CB 2.199 34.349 32.600 -0.750 0.000 1.760 511 M HN 0.608 nan 8.290 nan 0.000 0.473 512 T N -2.391 112.116 114.554 -0.079 0.000 2.906 512 T HA 0.564 4.914 4.350 -0.000 0.000 0.295 512 T C -0.699 174.163 174.700 0.271 0.000 1.061 512 T CA -0.976 61.198 62.100 0.124 0.000 1.000 512 T CB 1.712 70.594 68.868 0.024 0.000 1.103 512 T HN 0.631 nan 8.240 nan 0.000 0.486 513 K N 0.821 121.338 120.400 0.195 0.000 4.040 513 K HA -0.177 4.143 4.320 -0.000 0.000 0.279 513 K C -0.204 176.432 176.600 0.061 0.000 0.890 513 K CA -0.198 56.143 56.287 0.091 0.000 0.782 513 K CB -1.473 31.053 32.500 0.044 0.000 1.613 513 K HN 0.590 nan 8.250 nan 0.000 0.440 514 L N 1.961 123.131 121.223 -0.089 0.000 2.540 514 L HA -0.037 4.303 4.340 -0.000 0.000 0.276 514 L C 0.794 177.575 176.870 -0.149 0.000 1.212 514 L CA 0.678 55.325 54.840 -0.321 0.000 0.893 514 L CB 0.186 41.718 42.059 -0.877 0.000 1.138 514 L HN 0.427 nan 8.230 nan 0.000 0.491 515 R N 2.917 123.371 120.500 -0.076 0.000 3.502 515 R HA -0.296 4.044 4.340 -0.000 0.000 0.266 515 R C 1.269 177.610 176.300 0.068 0.000 1.077 515 R CA 0.767 56.886 56.100 0.031 0.000 0.718 515 R CB -2.483 27.867 30.300 0.083 0.000 1.120 515 R HN 0.899 nan 8.270 nan 0.000 0.457 516 A N 0.665 123.512 122.820 0.044 0.000 1.869 516 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 516 A C 2.127 179.764 177.584 0.088 0.000 1.203 516 A CA 1.969 54.041 52.037 0.058 0.000 0.638 516 A CB -0.352 18.674 19.000 0.042 0.000 0.831 516 A HN 0.575 nan 8.150 nan 0.000 0.450 517 Q N -1.445 118.404 119.800 0.082 0.000 2.050 517 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 517 Q C 2.353 178.476 176.000 0.205 0.000 0.980 517 Q CA 1.885 57.753 55.803 0.109 0.000 0.840 517 Q CB -0.107 28.654 28.738 0.039 0.000 0.898 517 Q HN 0.779 nan 8.270 nan 0.000 0.424 518 Q N -0.725 119.210 119.800 0.224 0.000 2.084 518 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 518 Q C 2.121 178.342 176.000 0.369 0.000 0.978 518 Q CA 1.744 57.742 55.803 0.326 0.000 0.844 518 Q CB -0.270 28.688 28.738 0.367 0.000 0.898 518 Q HN 0.397 nan 8.270 nan 0.000 0.426 519 c N 0.019 118.814 118.600 0.324 0.000 2.448 519 c HA 0.025 4.595 4.570 -0.000 0.000 0.280 519 c C 2.324 176.557 174.090 0.239 0.000 1.398 519 c CA 0.115 56.647 56.329 0.338 0.000 1.774 519 c CB -0.704 41.943 42.510 0.229 0.000 1.888 519 c HN 0.435 nan 8.230 nan 0.000 0.519 520 R N -0.066 120.533 120.500 0.165 0.000 2.092 520 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 520 R C 2.018 178.370 176.300 0.087 0.000 1.119 520 R CA 1.454 57.626 56.100 0.119 0.000 0.970 520 R CB -0.451 29.910 30.300 0.101 0.000 0.864 520 R HN 0.590 nan 8.270 nan 0.000 0.440 521 F N -0.077 119.774 119.950 -0.164 0.000 2.075 521 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 521 F C 1.530 177.230 175.800 -0.167 0.000 1.113 521 F CA 1.427 59.191 58.000 -0.393 0.000 1.218 521 F CB -0.331 37.950 39.000 -1.198 0.000 0.984 521 F HN -0.025 nan 8.300 nan 0.000 0.472 522 W N 0.193 121.508 121.300 0.026 0.000 2.409 522 W HA -0.090 4.570 4.660 -0.000 0.000 0.299 522 W C 2.567 179.144 176.519 0.098 0.000 1.203 522 W CA 1.512 58.890 57.345 0.055 0.000 1.298 522 W CB -0.915 28.690 29.460 0.242 0.000 1.127 522 W HN -0.151 nan 8.180 nan 0.000 0.528 523 T N -0.855 113.882 114.554 0.305 0.000 2.851 523 T HA -0.102 4.248 4.350 -0.000 0.000 0.262 523 T C 1.787 176.563 174.700 0.126 0.000 1.043 523 T CA 1.705 63.928 62.100 0.205 0.000 1.140 523 T CB -0.358 68.613 68.868 0.173 0.000 0.872 523 T HN -0.036 nan 8.240 nan 0.000 0.446 524 S N 0.547 116.303 115.700 0.095 0.000 2.384 524 S HA 0.211 4.681 4.470 -0.000 0.000 0.217 524 S C 1.565 176.185 174.600 0.033 0.000 1.041 524 S CA 0.159 58.398 58.200 0.066 0.000 0.948 524 S CB -0.367 62.882 63.200 0.081 0.000 0.872 524 S HN 0.430 nan 8.310 nan 0.000 0.512 525 F N 1.638 121.499 119.950 -0.149 0.000 2.074 525 F HA 0.078 4.605 4.527 -0.000 0.000 0.290 525 F C 1.962 177.611 175.800 -0.252 0.000 1.118 525 F CA 1.005 58.877 58.000 -0.214 0.000 1.199 525 F CB -0.583 38.241 39.000 -0.294 0.000 1.012 525 F HN 0.162 nan 8.300 nan 0.000 0.472 526 F N 1.947 121.624 119.950 -0.455 0.000 2.141 526 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 526 F C -0.958 174.693 175.800 -0.249 0.000 1.079 526 F CA 1.595 59.334 58.000 -0.434 0.000 1.264 526 F CB -1.866 36.895 39.000 -0.399 0.000 1.011 526 F HN 0.005 nan 8.300 nan 0.000 0.487 527 P HA -0.179 nan 4.420 nan 0.000 0.221 527 P C 1.041 178.166 177.300 -0.291 0.000 1.145 527 P CA 1.831 64.836 63.100 -0.157 0.000 0.795 527 P CB -0.088 31.595 31.700 -0.028 0.000 0.775 528 K N -0.523 119.630 120.400 -0.413 0.000 2.116 528 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 528 K C 1.260 177.624 176.600 -0.394 0.000 1.052 528 K CA 0.532 56.585 56.287 -0.390 0.000 0.952 528 K CB -0.731 31.494 32.500 -0.458 0.000 0.729 528 K HN 0.119 nan 8.250 nan 0.000 0.446 529 V N 0.000 119.595 119.914 -0.532 0.000 2.409 529 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 529 V CA 0.000 62.086 62.300 -0.356 0.000 1.235 529 V CB 0.000 31.610 31.823 -0.354 0.000 1.184 529 V HN 0.000 nan 8.190 nan 0.000 0.556