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 1khj_1_B DATA FIRST_RESID 6 DATA SEQUENCE VLENRAAQGN ITAPGGARRL TGDQTAALRN SLSDKPAKNI ILLIGDGMGD DATA SEQUENCE SEITAARNYA EGAGGFFKGI DALPLTGQYT HYALNKKTGK PDYVTDSAAS DATA SEQUENCE ATAWSTGVKT YNGALGVDIH EKDHPTILEM AKAAGLATGN VSTAELQHAT DATA SEQUENCE PAALVAHVTS RKcYGPSATS QKcPGNALEK GGKGSITEQL LNARADVTLG DATA SEQUENCE GGAKTFAETA TAGEWQGKTL REEAEARGYQ LVSDAASLNS VTEANQQKPL DATA SEQUENCE LGLFADGNMP VRWLGPKATY HGNIDKPAVT cTPNPQRNDS VPTLAQMTDK DATA SEQUENCE AIELLSKNEK GFFLQVEGAS IDKQNHAANP cGQIGETVDL DEAVQRALEF DATA SEQUENCE AKKEGNTLVI VTADHAHASQ IVAPDTKAPG LTQALNTKDG AVMVMSYGNS DATA SEQUENCE EEDSQEHTGS QLRIAAYGPH AANVVGLTDQ TDLFYTMKAA LGLK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.074 176.094 -0.033 0.000 1.182 6 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 6 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 7 L N 1.214 122.430 121.223 -0.012 0.000 2.817 7 L HA 0.621 4.961 4.340 0.000 0.000 0.248 7 L C 2.271 179.150 176.870 0.015 0.000 1.133 7 L CA 1.648 56.491 54.840 0.005 0.000 0.935 7 L CB 0.612 42.694 42.059 0.038 0.000 1.266 7 L HN 0.715 nan 8.230 nan 0.000 0.535 8 E N -0.514 119.689 120.200 0.005 0.000 2.276 8 E HA 0.104 4.454 4.350 0.000 0.000 0.193 8 E C 0.814 177.426 176.600 0.020 0.000 0.983 8 E CA 0.453 56.883 56.400 0.051 0.000 0.861 8 E CB -0.213 29.514 29.700 0.044 0.000 0.817 8 E HN 0.375 nan 8.360 nan 0.000 0.485 9 N N 0.255 118.852 118.700 -0.172 0.000 2.446 9 N HA 0.239 4.979 4.740 0.000 0.000 0.265 9 N C -0.176 174.931 175.510 -0.672 0.000 0.975 9 N CA -0.463 52.287 53.050 -0.500 0.000 0.928 9 N CB 0.997 39.328 38.487 -0.260 0.000 1.160 9 N HN -0.021 nan 8.380 nan 0.000 0.495 10 R N 1.870 121.580 120.500 -1.318 0.000 2.662 10 R HA 0.364 4.705 4.340 0.000 0.000 0.396 10 R C -0.396 175.581 176.300 -0.537 0.000 1.096 10 R CA -0.371 55.307 56.100 -0.703 0.000 1.081 10 R CB 0.262 30.342 30.300 -0.368 0.000 1.382 10 R HN 0.505 nan 8.270 nan 0.000 0.580 11 A N 0.845 123.327 122.820 -0.563 0.000 2.332 11 A HA 0.662 4.982 4.320 0.000 0.000 0.258 11 A C 0.307 177.815 177.584 -0.126 0.000 1.087 11 A CA -0.244 51.678 52.037 -0.191 0.000 0.802 11 A CB 0.426 19.379 19.000 -0.079 0.000 1.042 11 A HN 0.328 nan 8.150 nan 0.000 0.489 12 A N 0.261 123.044 122.820 -0.062 0.000 2.498 12 A HA 0.296 4.616 4.320 0.000 0.000 0.239 12 A C 0.993 178.545 177.584 -0.053 0.000 1.068 12 A CA 0.169 52.175 52.037 -0.051 0.000 0.766 12 A CB 0.000 18.982 19.000 -0.031 0.000 1.003 12 A HN 0.904 nan 8.150 nan 0.000 0.497 13 Q N 1.105 120.874 119.800 -0.050 0.000 2.050 13 Q HA 0.108 4.448 4.340 0.000 0.000 0.202 13 Q C 1.344 177.324 176.000 -0.034 0.000 0.980 13 Q CA 2.598 58.374 55.803 -0.045 0.000 0.840 13 Q CB -0.156 28.558 28.738 -0.040 0.000 0.898 13 Q HN 1.009 nan 8.270 nan 0.000 0.424 14 G N -1.238 107.546 108.800 -0.028 0.000 3.551 14 G HA2 0.069 4.029 3.960 0.000 0.000 0.174 14 G HA3 0.069 4.029 3.960 0.000 0.000 0.174 14 G C -1.065 173.823 174.900 -0.020 0.000 1.280 14 G CA -0.409 44.678 45.100 -0.022 0.000 1.236 14 G HN 0.235 nan 8.290 nan 0.000 0.731 15 N N 1.582 120.272 118.700 -0.018 0.000 2.401 15 N HA 0.174 4.914 4.740 0.000 0.000 0.255 15 N C 1.801 177.301 175.510 -0.016 0.000 1.110 15 N CA -0.207 52.833 53.050 -0.016 0.000 0.949 15 N CB 0.705 39.184 38.487 -0.014 0.000 1.110 15 N HN 0.450 nan 8.380 nan 0.000 0.490 16 I N 1.356 121.916 120.570 -0.017 0.000 2.850 16 I HA -0.121 4.049 4.170 0.000 0.000 0.266 16 I C 1.630 177.739 176.117 -0.013 0.000 1.257 16 I CA 0.951 62.242 61.300 -0.016 0.000 1.465 16 I CB -0.433 37.557 38.000 -0.016 0.000 1.091 16 I HN 0.437 nan 8.210 nan 0.000 0.467 17 T N -1.317 113.229 114.554 -0.013 0.000 3.081 17 T HA 0.494 4.844 4.350 0.000 0.000 0.255 17 T C 0.847 175.540 174.700 -0.011 0.000 1.113 17 T CA 0.184 62.277 62.100 -0.011 0.000 1.082 17 T CB -0.138 68.724 68.868 -0.011 0.000 0.939 17 T HN 0.413 nan 8.240 nan 0.000 0.506 18 A N 2.153 124.966 122.820 -0.011 0.000 2.306 18 A HA 0.721 5.041 4.320 0.000 0.000 0.330 18 A C -2.748 174.829 177.584 -0.011 0.000 1.146 18 A CA -2.219 49.812 52.037 -0.011 0.000 0.827 18 A CB 0.358 19.351 19.000 -0.011 0.000 1.178 18 A HN 0.166 nan 8.150 nan 0.000 0.490 19 P HA 0.262 nan 4.420 nan 0.000 0.263 19 P C 0.967 178.259 177.300 -0.012 0.000 1.195 19 P CA 1.942 65.036 63.100 -0.010 0.000 0.762 19 P CB 0.577 32.272 31.700 -0.009 0.000 0.799 20 G N 2.973 111.765 108.800 -0.013 0.000 2.184 20 G HA2 -0.293 3.667 3.960 0.000 0.000 0.264 20 G HA3 -0.293 3.667 3.960 0.000 0.000 0.264 20 G C 1.239 176.128 174.900 -0.019 0.000 0.975 20 G CA 0.330 45.420 45.100 -0.016 0.000 0.642 20 G HN 0.722 nan 8.290 nan 0.000 0.536 21 G N 0.176 108.966 108.800 -0.018 0.000 2.448 21 G HA2 0.324 4.284 3.960 0.000 0.000 0.218 21 G HA3 0.324 4.284 3.960 0.000 0.000 0.218 21 G C 1.658 176.545 174.900 -0.022 0.000 1.135 21 G CA 1.913 47.001 45.100 -0.019 0.000 0.784 21 G HN 1.548 nan 8.290 nan 0.000 0.543 22 A N -0.002 122.805 122.820 -0.021 0.000 2.275 22 A HA 0.351 4.672 4.320 0.000 0.000 0.212 22 A C 1.366 178.934 177.584 -0.027 0.000 1.201 22 A CA -0.417 51.607 52.037 -0.022 0.000 0.843 22 A CB -0.000 18.990 19.000 -0.016 0.000 0.873 22 A HN 0.259 nan 8.150 nan 0.000 0.492 23 R N 0.143 120.625 120.500 -0.029 0.000 2.640 23 R HA 0.116 4.456 4.340 0.000 0.000 0.270 23 R C 0.449 176.719 176.300 -0.051 0.000 1.024 23 R CA 0.195 56.274 56.100 -0.034 0.000 1.085 23 R CB 0.353 30.633 30.300 -0.032 0.000 0.963 23 R HN 0.401 nan 8.270 nan 0.000 0.426 24 R N 1.710 122.176 120.500 -0.057 0.000 2.282 24 R HA 0.204 4.544 4.340 0.000 0.000 0.195 24 R C 0.213 176.455 176.300 -0.097 0.000 0.909 24 R CA 0.187 56.233 56.100 -0.090 0.000 1.039 24 R CB 0.362 30.613 30.300 -0.082 0.000 1.015 24 R HN 0.368 nan 8.270 nan 0.000 0.513 25 L N 1.278 122.462 121.223 -0.065 0.000 2.289 25 L HA 0.213 4.553 4.340 0.000 0.000 0.285 25 L C 1.444 178.283 176.870 -0.051 0.000 1.049 25 L CA -0.327 54.479 54.840 -0.056 0.000 0.804 25 L CB 1.865 43.902 42.059 -0.037 0.000 1.195 25 L HN 0.125 nan 8.230 nan 0.000 0.428 26 T N -1.404 113.119 114.554 -0.052 0.000 3.009 26 T HA 0.261 4.611 4.350 0.000 0.000 0.258 26 T C 0.734 175.416 174.700 -0.031 0.000 1.063 26 T CA 0.453 62.527 62.100 -0.043 0.000 1.139 26 T CB 0.429 69.269 68.868 -0.047 0.000 0.890 26 T HN 0.718 nan 8.240 nan 0.000 0.471 27 G N 0.156 108.939 108.800 -0.027 0.000 2.650 27 G HA2 0.454 4.414 3.960 0.000 0.000 0.310 27 G HA3 0.454 4.414 3.960 0.000 0.000 0.310 27 G C -2.028 172.862 174.900 -0.016 0.000 1.270 27 G CA -0.772 44.316 45.100 -0.020 0.000 0.810 27 G HN 0.179 nan 8.290 nan 0.000 0.493 28 D N -0.336 120.056 120.400 -0.012 0.000 2.390 28 D HA 0.294 4.935 4.640 0.000 0.000 0.249 28 D C 1.403 177.698 176.300 -0.008 0.000 1.144 28 D CA 0.180 54.174 54.000 -0.009 0.000 0.880 28 D CB 1.156 41.952 40.800 -0.007 0.000 1.182 28 D HN 0.326 nan 8.370 nan 0.000 0.451 29 Q N 1.629 121.425 119.800 -0.006 0.000 2.269 29 Q HA -0.078 4.262 4.340 0.000 0.000 0.201 29 Q C 1.651 177.650 176.000 -0.000 0.000 0.946 29 Q CA 0.697 56.499 55.803 -0.003 0.000 0.877 29 Q CB 0.210 28.947 28.738 -0.000 0.000 0.963 29 Q HN 0.628 nan 8.270 nan 0.000 0.472 30 T N 1.522 116.075 114.554 -0.001 0.000 2.567 30 T HA -0.330 4.020 4.350 0.000 0.000 0.261 30 T C 1.884 176.583 174.700 -0.002 0.000 1.123 30 T CA 2.009 64.108 62.100 -0.001 0.000 1.166 30 T CB -0.500 68.366 68.868 -0.002 0.000 0.860 30 T HN 0.465 nan 8.240 nan 0.000 0.436 31 A N 1.220 124.039 122.820 -0.003 0.000 1.933 31 A HA 0.210 4.530 4.320 0.000 0.000 0.218 31 A C 2.656 180.239 177.584 -0.002 0.000 1.175 31 A CA 1.950 53.985 52.037 -0.003 0.000 0.628 31 A CB -1.082 17.916 19.000 -0.004 0.000 0.814 31 A HN 0.589 nan 8.150 nan 0.000 0.444 32 A N -0.410 122.410 122.820 0.001 0.000 1.898 32 A HA 0.010 4.330 4.320 0.000 0.000 0.216 32 A C 2.172 179.761 177.584 0.009 0.000 1.181 32 A CA 1.363 53.404 52.037 0.007 0.000 0.620 32 A CB -0.503 18.503 19.000 0.009 0.000 0.819 32 A HN 0.454 nan 8.150 nan 0.000 0.442 33 L N -1.163 120.064 121.223 0.006 0.000 2.056 33 L HA -0.147 4.193 4.340 0.000 0.000 0.207 33 L C 2.833 179.700 176.870 -0.005 0.000 1.078 33 L CA 1.609 56.452 54.840 0.005 0.000 0.749 33 L CB -0.446 41.616 42.059 0.005 0.000 0.901 33 L HN 0.493 nan 8.230 nan 0.000 0.433 34 R N 0.482 120.977 120.500 -0.007 0.000 2.091 34 R HA -0.199 4.141 4.340 0.000 0.000 0.238 34 R C 1.878 178.166 176.300 -0.020 0.000 1.136 34 R CA 1.943 58.035 56.100 -0.014 0.000 0.959 34 R CB -0.229 30.064 30.300 -0.011 0.000 0.856 34 R HN 0.492 nan 8.270 nan 0.000 0.437 35 N N -0.359 118.332 118.700 -0.014 0.000 2.309 35 N HA -0.117 4.623 4.740 0.000 0.000 0.182 35 N C 1.282 176.775 175.510 -0.029 0.000 1.018 35 N CA 1.329 54.369 53.050 -0.018 0.000 0.876 35 N CB 0.056 38.540 38.487 -0.006 0.000 0.972 35 N HN 0.303 nan 8.380 nan 0.000 0.434 36 S N 0.117 115.800 115.700 -0.027 0.000 2.593 36 S HA 0.129 4.599 4.470 0.000 0.000 0.217 36 S C 0.594 175.142 174.600 -0.087 0.000 0.966 36 S CA -0.080 58.088 58.200 -0.054 0.000 0.914 36 S CB -0.092 63.098 63.200 -0.017 0.000 0.776 36 S HN 0.144 nan 8.310 nan 0.000 0.523 37 L N 2.690 123.872 121.223 -0.069 0.000 2.295 37 L HA 0.467 4.807 4.340 0.000 0.000 0.288 37 L C 0.113 176.922 176.870 -0.102 0.000 1.079 37 L CA -0.288 54.504 54.840 -0.080 0.000 0.830 37 L CB 0.979 43.004 42.059 -0.056 0.000 1.200 37 L HN 0.191 nan 8.230 nan 0.000 0.438 38 S N 1.654 117.269 115.700 -0.142 0.000 2.594 38 S HA 0.291 4.761 4.470 0.000 0.000 0.296 38 S C 0.047 174.489 174.600 -0.262 0.000 1.124 38 S CA -0.826 57.276 58.200 -0.162 0.000 1.011 38 S CB 1.215 64.326 63.200 -0.149 0.000 1.016 38 S HN 0.688 nan 8.310 nan 0.000 0.485 39 D N 3.512 123.751 120.400 -0.267 0.000 2.424 39 D HA 0.098 4.738 4.640 0.000 0.000 0.220 39 D C 0.303 176.398 176.300 -0.342 0.000 1.150 39 D CA -0.363 53.364 54.000 -0.456 0.000 0.831 39 D CB -0.069 40.565 40.800 -0.277 0.000 0.981 39 D HN 0.670 nan 8.370 nan 0.000 0.500 40 K N 0.713 121.000 120.400 -0.189 0.000 2.138 40 K HA 0.354 4.674 4.320 0.000 0.000 0.251 40 K C -2.339 174.308 176.600 0.079 0.000 1.015 40 K CA -1.512 54.749 56.287 -0.042 0.000 0.917 40 K CB -0.074 32.403 32.500 -0.037 0.000 1.021 40 K HN -0.146 nan 8.250 nan 0.000 0.485 41 P HA -0.022 nan 4.420 nan 0.000 0.268 41 P C -0.943 176.411 177.300 0.090 0.000 1.205 41 P CA -0.138 63.051 63.100 0.149 0.000 0.771 41 P CB 0.924 32.663 31.700 0.065 0.000 0.858 42 A N 3.374 126.239 122.820 0.074 0.000 2.328 42 A HA 0.183 4.503 4.320 0.000 0.000 0.284 42 A C 1.372 178.939 177.584 -0.028 0.000 1.160 42 A CA -0.501 51.547 52.037 0.019 0.000 0.818 42 A CB 0.168 19.171 19.000 0.004 0.000 1.087 42 A HN 0.619 nan 8.150 nan 0.000 0.504 43 K N 1.510 121.885 120.400 -0.042 0.000 2.186 43 K HA 0.004 4.324 4.320 0.000 0.000 0.202 43 K C -0.176 176.341 176.600 -0.139 0.000 1.052 43 K CA 0.797 57.051 56.287 -0.055 0.000 0.965 43 K CB 0.019 32.502 32.500 -0.028 0.000 0.746 43 K HN 0.833 nan 8.250 nan 0.000 0.457 44 N N -0.037 118.528 118.700 -0.224 0.000 2.321 44 N HA 0.370 5.110 4.740 0.000 0.000 0.290 44 N C -1.131 174.193 175.510 -0.310 0.000 1.212 44 N CA -0.523 52.223 53.050 -0.506 0.000 0.767 44 N CB 2.158 39.993 38.487 -1.087 0.000 1.494 44 N HN -0.060 nan 8.380 nan 0.000 0.479 45 I N 1.367 121.756 120.570 -0.302 0.000 2.569 45 I HA 0.447 4.617 4.170 0.000 0.000 0.290 45 I C -0.805 175.203 176.117 -0.182 0.000 1.088 45 I CA -0.581 60.646 61.300 -0.122 0.000 1.047 45 I CB 2.239 40.275 38.000 0.060 0.000 1.237 45 I HN 0.285 nan 8.210 nan 0.000 0.421 46 I N 6.735 127.238 120.570 -0.112 0.000 2.410 46 I HA 0.319 4.489 4.170 0.000 0.000 0.286 46 I C -1.014 175.022 176.117 -0.135 0.000 1.009 46 I CA -0.670 60.557 61.300 -0.122 0.000 1.111 46 I CB 1.983 39.976 38.000 -0.011 0.000 1.262 46 I HN 0.280 nan 8.210 nan 0.000 0.443 47 L N 8.108 129.201 121.223 -0.216 0.000 2.287 47 L HA 0.536 4.876 4.340 0.000 0.000 0.287 47 L C -1.152 175.613 176.870 -0.176 0.000 1.022 47 L CA -0.243 54.493 54.840 -0.172 0.000 0.814 47 L CB 0.948 42.923 42.059 -0.140 0.000 1.217 47 L HN 0.374 nan 8.230 nan 0.000 0.420 48 L N 6.533 127.656 121.223 -0.168 0.000 2.313 48 L HA 0.510 4.850 4.340 0.000 0.000 0.283 48 L C -0.469 176.283 176.870 -0.196 0.000 1.013 48 L CA -0.437 54.309 54.840 -0.157 0.000 0.816 48 L CB 1.660 43.637 42.059 -0.137 0.000 1.236 48 L HN 0.499 nan 8.230 nan 0.000 0.419 49 I N 2.366 122.831 120.570 -0.175 0.000 2.406 49 I HA 0.422 4.592 4.170 0.000 0.000 0.290 49 I C 0.636 176.674 176.117 -0.132 0.000 0.999 49 I CA -0.402 60.781 61.300 -0.195 0.000 1.124 49 I CB 1.864 39.751 38.000 -0.188 0.000 1.289 49 I HN 0.584 nan 8.210 nan 0.000 0.441 50 G N 4.554 113.264 108.800 -0.150 0.000 2.415 50 G HA2 0.195 4.155 3.960 0.000 0.000 0.317 50 G HA3 0.195 4.155 3.960 0.000 0.000 0.317 50 G C -0.361 174.462 174.900 -0.127 0.000 1.152 50 G CA -0.313 44.704 45.100 -0.137 0.000 0.956 50 G HN 0.567 nan 8.290 nan 0.000 0.458 51 D N 2.144 122.497 120.400 -0.079 0.000 2.382 51 D HA 0.326 4.966 4.640 0.000 0.000 0.259 51 D C 1.471 177.686 176.300 -0.142 0.000 1.224 51 D CA 1.339 55.297 54.000 -0.069 0.000 0.894 51 D CB 0.717 41.557 40.800 0.067 0.000 1.127 51 D HN 0.826 nan 8.370 nan 0.000 0.487 52 G N 4.177 112.756 108.800 -0.369 0.000 2.148 52 G HA2 -0.300 3.660 3.960 0.000 0.000 0.254 52 G HA3 -0.300 3.660 3.960 0.000 0.000 0.254 52 G C 0.656 175.481 174.900 -0.125 0.000 0.981 52 G CA 0.361 45.308 45.100 -0.254 0.000 0.670 52 G HN 0.572 nan 8.290 nan 0.000 0.528 53 M N 2.098 121.603 119.600 -0.159 0.000 3.422 53 M HA 0.468 4.948 4.480 0.000 0.000 0.248 53 M C 1.108 177.361 176.300 -0.079 0.000 1.433 53 M CA 0.422 55.655 55.300 -0.111 0.000 1.592 53 M CB -0.636 31.884 32.600 -0.133 0.000 1.078 53 M HN 0.270 nan 8.290 nan 0.000 0.578 54 G N 1.159 109.939 108.800 -0.034 0.000 2.553 54 G HA2 0.071 4.031 3.960 0.000 0.000 0.278 54 G HA3 0.071 4.031 3.960 0.000 0.000 0.278 54 G C 0.307 175.216 174.900 0.015 0.000 1.349 54 G CA -0.393 44.712 45.100 0.008 0.000 1.037 54 G HN 0.647 nan 8.290 nan 0.000 0.508 55 D N -0.802 119.620 120.400 0.037 0.000 2.178 55 D HA -0.148 4.492 4.640 0.000 0.000 0.201 55 D C 2.462 178.788 176.300 0.043 0.000 0.980 55 D CA 1.530 55.554 54.000 0.040 0.000 0.842 55 D CB 0.135 40.964 40.800 0.048 0.000 0.948 55 D HN 0.289 nan 8.370 nan 0.000 0.472 56 S N 0.585 116.309 115.700 0.040 0.000 2.355 56 S HA -0.171 4.299 4.470 0.000 0.000 0.222 56 S C 1.783 176.399 174.600 0.026 0.000 1.031 56 S CA 1.172 59.390 58.200 0.031 0.000 0.993 56 S CB 0.096 63.311 63.200 0.024 0.000 0.859 56 S HN 0.036 nan 8.310 nan 0.000 0.453 57 E N 1.284 121.494 120.200 0.017 0.000 2.077 57 E HA -0.010 4.340 4.350 0.000 0.000 0.193 57 E C 1.926 178.547 176.600 0.036 0.000 0.989 57 E CA 1.210 57.612 56.400 0.004 0.000 0.800 57 E CB -0.364 29.319 29.700 -0.028 0.000 0.746 57 E HN 0.587 nan 8.360 nan 0.000 0.452 58 I N 0.548 121.147 120.570 0.048 0.000 2.226 58 I HA -0.282 3.888 4.170 0.000 0.000 0.245 58 I C 1.978 178.214 176.117 0.200 0.000 1.100 58 I CA 1.445 62.817 61.300 0.119 0.000 1.374 58 I CB -0.477 37.578 38.000 0.090 0.000 1.057 58 I HN 0.143 nan 8.210 nan 0.000 0.413 59 T N 0.803 115.427 114.554 0.117 0.000 2.737 59 T HA -0.116 4.234 4.350 0.000 0.000 0.265 59 T C 2.104 176.861 174.700 0.095 0.000 1.038 59 T CA 1.344 63.500 62.100 0.093 0.000 1.144 59 T CB -0.369 68.534 68.868 0.060 0.000 0.866 59 T HN 0.459 nan 8.240 nan 0.000 0.434 60 A N 1.660 124.533 122.820 0.088 0.000 1.883 60 A HA 0.094 4.414 4.320 0.000 0.000 0.217 60 A C 2.657 180.336 177.584 0.158 0.000 1.186 60 A CA 1.965 54.060 52.037 0.096 0.000 0.624 60 A CB -1.178 17.854 19.000 0.054 0.000 0.822 60 A HN 0.519 nan 8.150 nan 0.000 0.444 61 A N -0.727 122.205 122.820 0.187 0.000 1.930 61 A HA -0.118 4.202 4.320 0.000 0.000 0.217 61 A C 2.256 180.025 177.584 0.309 0.000 1.175 61 A CA 1.598 53.809 52.037 0.291 0.000 0.627 61 A CB -0.466 18.711 19.000 0.296 0.000 0.815 61 A HN 0.556 nan 8.150 nan 0.000 0.443 62 R N -0.205 120.376 120.500 0.134 0.000 2.061 62 R HA -0.160 4.180 4.340 0.000 0.000 0.230 62 R C 1.866 178.085 176.300 -0.135 0.000 1.140 62 R CA 1.722 57.610 56.100 -0.353 0.000 0.940 62 R CB -0.392 29.733 30.300 -0.293 0.000 0.839 62 R HN 0.494 nan 8.270 nan 0.000 0.429 63 N N 0.072 118.768 118.700 -0.007 0.000 2.060 63 N HA -0.249 4.491 4.740 0.000 0.000 0.195 63 N C 1.502 177.038 175.510 0.043 0.000 1.028 63 N CA 1.641 54.701 53.050 0.017 0.000 0.861 63 N CB -0.689 37.831 38.487 0.054 0.000 1.029 63 N HN 0.335 nan 8.380 nan 0.000 0.428 64 Y N 0.782 121.101 120.300 0.033 0.000 2.130 64 Y HA 0.004 4.554 4.550 0.000 0.000 0.287 64 Y C 2.271 178.221 175.900 0.084 0.000 1.124 64 Y CA 1.882 60.028 58.100 0.077 0.000 1.118 64 Y CB -0.501 38.049 38.460 0.150 0.000 0.994 64 Y HN 0.074 nan 8.280 nan 0.000 0.497 65 A N -0.521 122.487 122.820 0.313 0.000 1.970 65 A HA -0.014 4.306 4.320 0.000 0.000 0.216 65 A C 1.675 179.269 177.584 0.017 0.000 1.170 65 A CA 1.608 53.799 52.037 0.256 0.000 0.645 65 A CB -0.174 19.074 19.000 0.414 0.000 0.816 65 A HN 0.539 nan 8.150 nan 0.000 0.447 66 E N -1.243 118.894 120.200 -0.106 0.000 2.601 66 E HA 0.329 4.679 4.350 0.000 0.000 0.219 66 E C 0.593 177.127 176.600 -0.111 0.000 0.964 66 E CA 0.475 56.791 56.400 -0.141 0.000 1.050 66 E CB 0.494 30.028 29.700 -0.276 0.000 1.068 66 E HN 0.691 nan 8.360 nan 0.000 0.496 67 G N 1.459 110.197 108.800 -0.103 0.000 2.716 67 G HA2 -0.204 3.756 3.960 0.000 0.000 0.686 67 G HA3 -0.204 3.756 3.960 0.000 0.000 0.686 67 G C 0.865 175.727 174.900 -0.064 0.000 1.337 67 G CA -0.147 44.907 45.100 -0.078 0.000 0.829 67 G HN 0.210 nan 8.290 nan 0.000 0.599 68 A N 0.627 123.423 122.820 -0.041 0.000 1.927 68 A HA 0.135 4.455 4.320 0.000 0.000 0.220 68 A C 2.710 180.281 177.584 -0.023 0.000 1.185 68 A CA 2.826 54.847 52.037 -0.026 0.000 0.639 68 A CB -0.674 18.317 19.000 -0.015 0.000 0.820 68 A HN 2.453 nan 8.150 nan 0.000 0.451 69 G N -1.256 107.531 108.800 -0.022 0.000 3.141 69 G HA2 0.416 4.376 3.960 0.000 0.000 0.218 69 G HA3 0.416 4.376 3.960 0.000 0.000 0.218 69 G C 0.717 175.617 174.900 -0.001 0.000 1.170 69 G CA 0.676 45.768 45.100 -0.013 0.000 0.769 69 G HN 0.769 nan 8.290 nan 0.000 0.546 70 G N -0.112 108.683 108.800 -0.009 0.000 2.508 70 G HA2 0.542 4.502 3.960 0.000 0.000 0.278 70 G HA3 0.542 4.502 3.960 0.000 0.000 0.278 70 G C -0.743 174.220 174.900 0.105 0.000 1.389 70 G CA -0.638 44.477 45.100 0.024 0.000 1.050 70 G HN 0.688 nan 8.290 nan 0.000 0.522 71 F N -2.370 117.479 119.950 -0.169 0.000 2.690 71 F HA 0.562 5.089 4.527 0.000 0.000 0.311 71 F C -1.920 173.806 175.800 -0.124 0.000 1.111 71 F CA -1.626 56.284 58.000 -0.149 0.000 1.003 71 F CB 0.988 39.957 39.000 -0.050 0.000 1.283 71 F HN 0.316 nan 8.300 nan 0.000 0.442 72 F N 4.458 124.119 119.950 -0.482 0.000 2.506 72 F HA 0.356 4.883 4.527 0.000 0.000 0.371 72 F C 1.450 176.685 175.800 -0.942 0.000 1.078 72 F CA -0.159 57.521 58.000 -0.533 0.000 1.195 72 F CB 1.292 40.140 39.000 -0.253 0.000 1.099 72 F HN 0.629 nan 8.300 nan 0.000 0.548 73 K N 1.999 122.033 120.400 -0.610 0.000 2.280 73 K HA -0.099 4.221 4.320 0.000 0.000 0.202 73 K C 1.901 178.372 176.600 -0.215 0.000 1.047 73 K CA 1.133 57.118 56.287 -0.502 0.000 0.942 73 K CB -0.037 32.330 32.500 -0.221 0.000 0.739 73 K HN 0.897 nan 8.250 nan 0.000 0.457 74 G N 0.848 109.554 108.800 -0.156 0.000 2.726 74 G HA2 -0.053 3.907 3.960 0.000 0.000 0.221 74 G HA3 -0.053 3.907 3.960 0.000 0.000 0.221 74 G C 1.373 176.213 174.900 -0.100 0.000 1.327 74 G CA -0.173 44.856 45.100 -0.118 0.000 0.884 74 G HN 0.023 nan 8.290 nan 0.000 0.581 75 I N 1.601 122.087 120.570 -0.139 0.000 2.143 75 I HA -0.211 3.959 4.170 0.000 0.000 0.245 75 I C 1.672 177.794 176.117 0.008 0.000 1.068 75 I CA 1.547 62.778 61.300 -0.116 0.000 1.326 75 I CB -0.088 37.752 38.000 -0.266 0.000 1.028 75 I HN 0.119 nan 8.210 nan 0.000 0.412 76 D N 0.463 120.917 120.400 0.090 0.000 2.340 76 D HA 0.097 4.737 4.640 0.000 0.000 0.220 76 D C 1.788 178.233 176.300 0.241 0.000 1.039 76 D CA 0.647 54.763 54.000 0.193 0.000 0.866 76 D CB 0.303 41.306 40.800 0.338 0.000 0.913 76 D HN 0.329 nan 8.370 nan 0.000 0.523 77 A N 0.184 123.101 122.820 0.162 0.000 2.251 77 A HA 0.122 4.442 4.320 0.000 0.000 0.209 77 A C 0.836 178.470 177.584 0.084 0.000 1.187 77 A CA -0.104 52.040 52.037 0.178 0.000 0.823 77 A CB -0.172 18.901 19.000 0.121 0.000 0.846 77 A HN 0.084 nan 8.150 nan 0.000 0.486 78 L N 1.319 122.583 121.223 0.069 0.000 2.315 78 L HA 0.213 4.553 4.340 0.000 0.000 0.283 78 L C -0.858 176.073 176.870 0.101 0.000 1.089 78 L CA -1.182 53.708 54.840 0.083 0.000 0.833 78 L CB 0.739 42.835 42.059 0.062 0.000 1.170 78 L HN 0.145 nan 8.230 nan 0.000 0.442 79 P HA -0.102 nan 4.420 nan 0.000 0.217 79 P C 0.162 177.504 177.300 0.070 0.000 1.150 79 P CA 0.925 64.087 63.100 0.104 0.000 0.832 79 P CB 0.407 32.185 31.700 0.131 0.000 0.787 80 L N 1.323 122.586 121.223 0.066 0.000 2.264 80 L HA 0.339 4.679 4.340 0.000 0.000 0.289 80 L C 0.779 177.665 176.870 0.026 0.000 1.044 80 L CA 0.059 54.922 54.840 0.037 0.000 0.807 80 L CB 0.458 42.532 42.059 0.024 0.000 1.192 80 L HN 0.060 nan 8.230 nan 0.000 0.425 81 T N -0.234 114.332 114.554 0.020 0.000 2.906 81 T HA 0.967 5.317 4.350 0.000 0.000 0.295 81 T C -0.062 174.643 174.700 0.009 0.000 1.075 81 T CA -0.589 61.515 62.100 0.008 0.000 1.005 81 T CB 2.753 71.630 68.868 0.015 0.000 1.136 81 T HN 0.766 nan 8.240 nan 0.000 0.498 82 G N 0.145 108.943 108.800 -0.004 0.000 2.619 82 G HA2 0.585 4.545 3.960 0.000 0.000 0.305 82 G HA3 0.585 4.545 3.960 0.000 0.000 0.305 82 G C -2.231 172.676 174.900 0.012 0.000 1.330 82 G CA -0.922 44.188 45.100 0.016 0.000 0.789 82 G HN 0.745 nan 8.290 nan 0.000 0.487 83 Q N -0.493 119.342 119.800 0.058 0.000 2.356 83 Q HA 0.641 4.981 4.340 0.000 0.000 0.270 83 Q C -1.318 174.810 176.000 0.214 0.000 1.058 83 Q CA -0.809 55.055 55.803 0.101 0.000 0.802 83 Q CB 2.551 31.352 28.738 0.106 0.000 1.303 83 Q HN 0.730 nan 8.270 nan 0.000 0.444 84 Y N -1.527 118.835 120.300 0.104 0.000 2.545 84 Y HA 0.823 5.373 4.550 0.000 0.000 0.348 84 Y C -0.646 175.333 175.900 0.131 0.000 1.002 84 Y CA -1.931 56.238 58.100 0.115 0.000 1.039 84 Y CB 0.459 38.990 38.460 0.118 0.000 1.271 84 Y HN 0.579 nan 8.280 nan 0.000 0.467 85 T N 0.073 114.697 114.554 0.117 0.000 2.909 85 T HA 0.471 4.821 4.350 0.000 0.000 0.286 85 T C -0.503 174.035 174.700 -0.270 0.000 1.002 85 T CA -0.158 61.900 62.100 -0.071 0.000 1.074 85 T CB 0.643 69.571 68.868 0.100 0.000 0.984 85 T HN 0.967 nan 8.240 nan 0.000 0.495 86 H N -0.920 118.123 119.070 -0.044 0.000 2.777 86 H HA 0.293 4.849 4.556 0.000 0.000 0.244 86 H C -0.353 174.928 175.328 -0.079 0.000 1.185 86 H CA -1.216 54.742 56.048 -0.150 0.000 0.945 86 H CB -1.382 28.349 29.762 -0.051 0.000 1.994 86 H HN 0.727 nan 8.280 nan 0.000 0.638 87 Y N 0.629 120.885 120.300 -0.073 0.000 2.578 87 Y HA 0.528 5.078 4.550 0.000 0.000 0.339 87 Y C 0.436 176.325 175.900 -0.019 0.000 1.231 87 Y CA -0.676 57.416 58.100 -0.013 0.000 1.461 87 Y CB 0.405 38.846 38.460 -0.031 0.000 1.323 87 Y HN 0.328 nan 8.280 nan 0.000 0.590 88 A N 4.201 127.064 122.820 0.072 0.000 2.717 88 A HA 0.830 5.150 4.320 0.000 0.000 0.262 88 A C -0.858 176.753 177.584 0.046 0.000 1.483 88 A CA -1.074 50.955 52.037 -0.014 0.000 0.889 88 A CB 0.500 19.497 19.000 -0.007 0.000 1.604 88 A HN 0.826 nan 8.150 nan 0.000 0.523 89 L N 0.245 121.478 121.223 0.016 0.000 2.370 89 L HA 0.370 4.710 4.340 0.000 0.000 0.266 89 L C -0.283 176.605 176.870 0.030 0.000 1.002 89 L CA -0.894 53.960 54.840 0.023 0.000 0.818 89 L CB 1.770 43.840 42.059 0.018 0.000 1.325 89 L HN 0.757 nan 8.230 nan 0.000 0.418 90 N N 2.115 120.811 118.700 -0.007 0.000 2.458 90 N HA 0.038 4.779 4.740 0.000 0.000 0.270 90 N C 0.552 176.050 175.510 -0.020 0.000 1.102 90 N CA 0.132 53.176 53.050 -0.010 0.000 0.967 90 N CB 1.595 40.061 38.487 -0.035 0.000 1.078 90 N HN 0.654 nan 8.380 nan 0.000 0.471 91 K N 3.920 124.294 120.400 -0.042 0.000 2.020 91 K HA -0.180 4.140 4.320 0.000 0.000 0.212 91 K C 1.287 177.801 176.600 -0.144 0.000 1.050 91 K CA 1.563 57.742 56.287 -0.179 0.000 0.929 91 K CB 0.199 32.429 32.500 -0.450 0.000 0.714 91 K HN 0.525 nan 8.250 nan 0.000 0.443 92 K N -0.501 119.836 120.400 -0.104 0.000 1.984 92 K HA -0.100 4.220 4.320 0.000 0.000 0.209 92 K C 2.226 178.802 176.600 -0.039 0.000 1.046 92 K CA 2.033 58.278 56.287 -0.069 0.000 0.934 92 K CB -0.278 32.189 32.500 -0.055 0.000 0.717 92 K HN 0.384 nan 8.250 nan 0.000 0.438 93 T N -2.738 111.796 114.554 -0.033 0.000 3.043 93 T HA 0.120 4.470 4.350 0.000 0.000 0.263 93 T C 1.560 176.252 174.700 -0.014 0.000 1.094 93 T CA 0.623 62.712 62.100 -0.019 0.000 1.127 93 T CB 0.103 68.960 68.868 -0.019 0.000 0.905 93 T HN 0.404 nan 8.240 nan 0.000 0.490 94 G N 1.512 110.297 108.800 -0.024 0.000 2.168 94 G HA2 -0.278 3.682 3.960 0.000 0.000 0.263 94 G HA3 -0.278 3.682 3.960 0.000 0.000 0.263 94 G C 0.030 174.921 174.900 -0.015 0.000 0.977 94 G CA 0.453 45.542 45.100 -0.018 0.000 0.659 94 G HN 0.676 nan 8.290 nan 0.000 0.533 95 K N 0.679 121.062 120.400 -0.029 0.000 2.126 95 K HA 0.452 4.772 4.320 0.000 0.000 0.257 95 K C -2.331 174.211 176.600 -0.096 0.000 1.007 95 K CA -1.900 54.355 56.287 -0.052 0.000 0.928 95 K CB 0.728 33.197 32.500 -0.052 0.000 1.013 95 K HN -0.002 nan 8.250 nan 0.000 0.473 96 P HA -0.046 nan 4.420 nan 0.000 0.268 96 P C -1.104 175.908 177.300 -0.479 0.000 1.205 96 P CA 0.145 63.079 63.100 -0.276 0.000 0.771 96 P CB 0.456 31.830 31.700 -0.544 0.000 0.858 97 D N 1.820 122.048 120.400 -0.286 0.000 2.441 97 D HA 0.129 4.769 4.640 0.000 0.000 0.231 97 D C 0.378 176.563 176.300 -0.191 0.000 1.073 97 D CA -0.491 53.362 54.000 -0.244 0.000 0.850 97 D CB 0.398 41.161 40.800 -0.061 0.000 1.062 97 D HN 0.244 nan 8.370 nan 0.000 0.524 98 Y N 1.571 121.920 120.300 0.082 0.000 2.315 98 Y HA -0.082 4.468 4.550 0.000 0.000 0.288 98 Y C 1.123 177.102 175.900 0.131 0.000 1.154 98 Y CA 0.567 58.722 58.100 0.091 0.000 1.229 98 Y CB -0.023 38.458 38.460 0.035 0.000 0.980 98 Y HN 0.156 nan 8.280 nan 0.000 0.540 99 V N 0.462 120.503 119.914 0.211 0.000 2.326 99 V HA 0.218 4.338 4.120 0.000 0.000 0.281 99 V C 0.290 176.462 176.094 0.131 0.000 1.015 99 V CA -0.988 61.428 62.300 0.193 0.000 0.823 99 V CB 1.151 33.067 31.823 0.154 0.000 1.009 99 V HN 0.058 nan 8.190 nan 0.000 0.436 100 T N 3.435 118.089 114.554 0.167 0.000 2.816 100 T HA 0.313 4.663 4.350 0.000 0.000 0.282 100 T C -0.248 174.471 174.700 0.031 0.000 0.993 100 T CA -0.375 61.781 62.100 0.093 0.000 0.994 100 T CB 0.924 69.874 68.868 0.136 0.000 1.025 100 T HN 0.945 nan 8.240 nan 0.000 0.529 101 D N 0.141 120.545 120.400 0.007 0.000 2.506 101 D HA 0.335 4.975 4.640 0.000 0.000 0.254 101 D C 1.073 177.414 176.300 0.069 0.000 1.089 101 D CA -0.567 53.450 54.000 0.028 0.000 1.050 101 D CB 0.785 41.579 40.800 -0.010 0.000 1.221 101 D HN 0.444 nan 8.370 nan 0.000 0.589 102 S N -0.245 115.555 115.700 0.166 0.000 2.382 102 S HA -0.073 4.397 4.470 0.000 0.000 0.228 102 S C 1.986 176.566 174.600 -0.034 0.000 1.027 102 S CA 1.150 59.453 58.200 0.173 0.000 0.991 102 S CB -0.610 62.705 63.200 0.192 0.000 0.823 102 S HN 0.677 nan 8.310 nan 0.000 0.469 103 A N 2.158 124.920 122.820 -0.096 0.000 1.855 103 A HA 0.206 4.526 4.320 0.000 0.000 0.215 103 A C 2.472 179.912 177.584 -0.240 0.000 1.191 103 A CA 1.666 53.588 52.037 -0.192 0.000 0.613 103 A CB -1.377 17.516 19.000 -0.178 0.000 0.829 103 A HN 0.568 nan 8.150 nan 0.000 0.442 104 A N 0.257 122.956 122.820 -0.202 0.000 1.933 104 A HA -0.099 4.221 4.320 0.000 0.000 0.218 104 A C 2.505 179.961 177.584 -0.213 0.000 1.175 104 A CA 2.472 54.376 52.037 -0.222 0.000 0.628 104 A CB -0.962 17.941 19.000 -0.162 0.000 0.814 104 A HN 0.913 nan 8.150 nan 0.000 0.444 105 S N 0.240 115.855 115.700 -0.141 0.000 2.368 105 S HA 0.074 4.544 4.470 0.000 0.000 0.224 105 S C 2.144 176.478 174.600 -0.443 0.000 1.029 105 S CA 1.168 59.307 58.200 -0.102 0.000 0.988 105 S CB -0.775 62.513 63.200 0.147 0.000 0.838 105 S HN 0.880 nan 8.310 nan 0.000 0.462 106 A N 1.825 124.193 122.820 -0.753 0.000 1.972 106 A HA -0.032 4.288 4.320 0.000 0.000 0.219 106 A C 2.371 179.244 177.584 -1.186 0.000 1.169 106 A CA 2.007 53.050 52.037 -1.657 0.000 0.635 106 A CB -1.591 16.856 19.000 -0.922 0.000 0.810 106 A HN 0.554 nan 8.150 nan 0.000 0.446 107 T N 0.256 114.426 114.554 -0.641 0.000 2.746 107 T HA -0.010 4.340 4.350 0.000 0.000 0.267 107 T C 2.246 176.702 174.700 -0.407 0.000 1.039 107 T CA 1.495 63.323 62.100 -0.454 0.000 1.142 107 T CB -0.442 68.224 68.868 -0.338 0.000 0.866 107 T HN 0.605 nan 8.240 nan 0.000 0.444 108 A N 1.478 124.088 122.820 -0.351 0.000 1.883 108 A HA -0.127 4.193 4.320 0.000 0.000 0.217 108 A C 2.157 179.695 177.584 -0.076 0.000 1.186 108 A CA 1.963 53.873 52.037 -0.212 0.000 0.624 108 A CB -1.081 17.826 19.000 -0.154 0.000 0.822 108 A HN 0.867 nan 8.150 nan 0.000 0.444 109 W N 0.915 122.223 121.300 0.013 0.000 2.658 109 W HA 0.055 4.715 4.660 0.000 0.000 0.263 109 W C 1.882 178.515 176.519 0.190 0.000 1.274 109 W CA 1.221 58.639 57.345 0.121 0.000 1.343 109 W CB -0.933 28.617 29.460 0.151 0.000 1.106 109 W HN 0.334 nan 8.180 nan 0.000 0.615 110 S N -0.299 115.312 115.700 -0.147 0.000 2.478 110 S HA -0.023 4.447 4.470 0.000 0.000 0.222 110 S C 1.595 176.213 174.600 0.030 0.000 1.008 110 S CA 1.131 59.359 58.200 0.047 0.000 0.928 110 S CB -0.910 62.197 63.200 -0.156 0.000 0.781 110 S HN 0.395 nan 8.310 nan 0.000 0.518 111 T N -3.889 110.448 114.554 -0.361 0.000 2.955 111 T HA 0.526 4.876 4.350 0.000 0.000 0.251 111 T C 1.545 175.298 174.700 -1.577 0.000 1.002 111 T CA 0.774 62.396 62.100 -0.797 0.000 0.970 111 T CB 0.099 68.727 68.868 -0.401 0.000 1.091 111 T HN 1.228 nan 8.240 nan 0.000 0.495 112 G N 0.685 108.873 108.800 -1.019 0.000 2.141 112 G HA2 -0.112 3.848 3.960 0.000 0.000 0.231 112 G HA3 -0.112 3.848 3.960 0.000 0.000 0.231 112 G C -0.014 174.737 174.900 -0.248 0.000 0.984 112 G CA 0.067 44.792 45.100 -0.625 0.000 0.660 112 G HN 1.275 nan 8.290 nan 0.000 0.525 113 V N 0.285 119.999 119.914 -0.332 0.000 2.709 113 V HA 0.720 4.840 4.120 0.000 0.000 0.308 113 V C -0.019 175.938 176.094 -0.228 0.000 1.062 113 V CA -1.266 60.874 62.300 -0.268 0.000 0.901 113 V CB 1.703 33.267 31.823 -0.433 0.000 1.003 113 V HN 0.189 nan 8.190 nan 0.000 0.425 114 K N 2.745 123.037 120.400 -0.179 0.000 2.276 114 K HA 0.479 4.799 4.320 0.000 0.000 0.259 114 K C -0.068 176.440 176.600 -0.152 0.000 1.001 114 K CA 0.074 56.254 56.287 -0.179 0.000 0.927 114 K CB 1.317 33.721 32.500 -0.160 0.000 0.969 114 K HN 0.896 nan 8.250 nan 0.000 0.490 115 T N -0.173 114.295 114.554 -0.144 0.000 2.665 115 T HA 0.407 4.757 4.350 0.000 0.000 0.303 115 T C -1.564 173.088 174.700 -0.079 0.000 1.334 115 T CA -0.766 61.268 62.100 -0.111 0.000 1.011 115 T CB 0.323 69.069 68.868 -0.202 0.000 1.573 115 T HN 0.406 nan 8.240 nan 0.000 0.492 116 Y N 0.978 121.223 120.300 -0.091 0.000 2.307 116 Y HA 0.671 5.221 4.550 0.000 0.000 0.324 116 Y C 0.422 176.284 175.900 -0.064 0.000 1.238 116 Y CA -1.453 56.604 58.100 -0.072 0.000 1.280 116 Y CB -0.072 38.350 38.460 -0.065 0.000 1.248 116 Y HN 0.362 nan 8.280 nan 0.000 0.508 117 N N 1.544 120.232 118.700 -0.019 0.000 2.411 117 N HA 0.270 5.010 4.740 0.000 0.000 0.261 117 N C 1.055 176.500 175.510 -0.107 0.000 1.248 117 N CA 1.420 54.425 53.050 -0.075 0.000 0.885 117 N CB 0.723 39.205 38.487 -0.009 0.000 1.062 117 N HN 1.117 nan 8.380 nan 0.000 0.471 118 G N -0.055 108.636 108.800 -0.181 0.000 2.195 118 G HA2 -0.169 3.791 3.960 0.000 0.000 0.224 118 G HA3 -0.169 3.791 3.960 0.000 0.000 0.224 118 G C 0.128 174.877 174.900 -0.251 0.000 0.990 118 G CA 0.077 45.091 45.100 -0.144 0.000 0.639 118 G HN 0.884 nan 8.290 nan 0.000 0.514 119 A N 0.343 122.840 122.820 -0.539 0.000 2.327 119 A HA 0.813 5.133 4.320 0.000 0.000 0.283 119 A C -0.017 177.358 177.584 -0.347 0.000 1.127 119 A CA -0.158 51.530 52.037 -0.582 0.000 0.810 119 A CB 0.637 18.933 19.000 -1.173 0.000 1.066 119 A HN 0.819 nan 8.150 nan 0.000 0.492 120 L N 2.187 123.274 121.223 -0.227 0.000 2.342 120 L HA 0.541 4.881 4.340 0.000 0.000 0.276 120 L C 1.134 177.901 176.870 -0.172 0.000 0.997 120 L CA 0.075 54.790 54.840 -0.209 0.000 0.838 120 L CB 1.589 43.542 42.059 -0.176 0.000 1.224 120 L HN 1.199 nan 8.230 nan 0.000 0.416 121 G N 2.852 111.536 108.800 -0.194 0.000 2.168 121 G HA2 -0.224 3.736 3.960 0.000 0.000 0.257 121 G HA3 -0.224 3.736 3.960 0.000 0.000 0.257 121 G C -0.055 174.934 174.900 0.148 0.000 0.997 121 G CA 0.442 45.491 45.100 -0.085 0.000 0.708 121 G HN 0.670 nan 8.290 nan 0.000 0.520 122 V N -2.451 117.492 119.914 0.048 0.000 2.876 122 V HA 0.837 4.957 4.120 0.000 0.000 0.312 122 V C 0.136 176.286 176.094 0.094 0.000 1.085 122 V CA -0.621 61.751 62.300 0.120 0.000 0.945 122 V CB 2.076 33.966 31.823 0.111 0.000 1.017 122 V HN 0.360 nan 8.190 nan 0.000 0.428 123 D N 2.921 123.433 120.400 0.186 0.000 2.440 123 D HA 0.221 4.861 4.640 0.000 0.000 0.269 123 D C 1.386 177.757 176.300 0.118 0.000 1.249 123 D CA -0.083 53.972 54.000 0.091 0.000 1.055 123 D CB 0.452 41.319 40.800 0.112 0.000 1.104 123 D HN 0.758 nan 8.370 nan 0.000 0.561 124 I N -3.049 117.500 120.570 -0.035 0.000 2.756 124 I HA -0.142 4.028 4.170 0.000 0.000 0.262 124 I C 1.068 177.088 176.117 -0.161 0.000 1.225 124 I CA 0.916 62.183 61.300 -0.054 0.000 1.472 124 I CB -0.626 37.257 38.000 -0.195 0.000 1.094 124 I HN 0.222 nan 8.210 nan 0.000 0.454 125 H N 1.849 120.968 119.070 0.080 0.000 2.539 125 H HA 0.198 4.754 4.556 0.000 0.000 0.267 125 H C 0.301 175.656 175.328 0.045 0.000 0.982 125 H CA 0.368 56.438 56.048 0.037 0.000 1.146 125 H CB -0.162 29.622 29.762 0.037 0.000 1.382 125 H HN 0.545 nan 8.280 nan 0.000 0.577 126 E N 0.225 120.523 120.200 0.165 0.000 3.181 126 E HA -0.145 4.205 4.350 0.000 0.000 0.293 126 E C -0.454 176.205 176.600 0.098 0.000 0.936 126 E CA 0.276 56.764 56.400 0.147 0.000 0.975 126 E CB -0.694 29.068 29.700 0.103 0.000 1.496 126 E HN 0.301 nan 8.360 nan 0.000 0.429 127 K N 1.769 122.229 120.400 0.100 0.000 2.234 127 K HA 0.238 4.558 4.320 0.000 0.000 0.282 127 K C -0.127 176.413 176.600 -0.100 0.000 1.039 127 K CA -0.503 55.771 56.287 -0.022 0.000 0.928 127 K CB 0.812 33.281 32.500 -0.052 0.000 1.039 127 K HN -0.025 nan 8.250 nan 0.000 0.470 128 D N 1.997 122.290 120.400 -0.178 0.000 2.399 128 D HA 0.104 4.744 4.640 0.000 0.000 0.241 128 D C 0.025 176.089 176.300 -0.393 0.000 1.133 128 D CA 0.561 54.441 54.000 -0.201 0.000 0.890 128 D CB 0.473 41.064 40.800 -0.349 0.000 1.201 128 D HN 0.276 nan 8.370 nan 0.000 0.432 129 H N 0.874 119.920 119.070 -0.039 0.000 2.771 129 H HA 0.296 4.852 4.556 0.000 0.000 0.361 129 H C -2.323 173.017 175.328 0.019 0.000 1.108 129 H CA -1.547 54.471 56.048 -0.051 0.000 1.201 129 H CB 2.219 31.931 29.762 -0.084 0.000 1.681 129 H HN 0.231 nan 8.280 nan 0.000 0.534 130 P HA -0.022 nan 4.420 nan 0.000 0.271 130 P C 0.252 177.631 177.300 0.131 0.000 1.216 130 P CA -0.129 63.048 63.100 0.129 0.000 0.776 130 P CB 0.874 32.617 31.700 0.072 0.000 0.881 131 T N -0.115 114.525 114.554 0.143 0.000 2.902 131 T HA 0.181 4.531 4.350 0.000 0.000 0.280 131 T C 1.273 176.028 174.700 0.091 0.000 0.992 131 T CA -0.668 61.483 62.100 0.085 0.000 1.015 131 T CB 0.529 69.400 68.868 0.004 0.000 1.044 131 T HN 0.182 nan 8.240 nan 0.000 0.520 132 I N 1.072 121.685 120.570 0.070 0.000 2.361 132 I HA -0.010 4.160 4.170 0.000 0.000 0.251 132 I C 2.021 177.894 176.117 -0.405 0.000 1.133 132 I CA 1.109 62.283 61.300 -0.210 0.000 1.413 132 I CB -0.589 37.171 38.000 -0.401 0.000 1.073 132 I HN 0.790 nan 8.210 nan 0.000 0.424 133 L N -0.074 120.961 121.223 -0.313 0.000 2.072 133 L HA -0.173 4.167 4.340 0.000 0.000 0.205 133 L C 2.367 179.210 176.870 -0.045 0.000 1.079 133 L CA 1.491 56.227 54.840 -0.173 0.000 0.752 133 L CB -0.461 41.618 42.059 0.034 0.000 0.906 133 L HN 0.220 nan 8.230 nan 0.000 0.436 134 E N -0.367 119.829 120.200 -0.006 0.000 2.085 134 E HA -0.273 4.077 4.350 0.000 0.000 0.194 134 E C 2.171 178.778 176.600 0.013 0.000 0.994 134 E CA 1.908 58.327 56.400 0.032 0.000 0.801 134 E CB -0.186 29.557 29.700 0.073 0.000 0.743 134 E HN 0.565 nan 8.360 nan 0.000 0.453 135 M N 0.084 119.677 119.600 -0.011 0.000 2.254 135 M HA -0.067 4.413 4.480 0.000 0.000 0.265 135 M C 2.434 178.711 176.300 -0.038 0.000 1.066 135 M CA 1.093 56.381 55.300 -0.020 0.000 1.123 135 M CB -0.076 32.507 32.600 -0.029 0.000 1.388 135 M HN 0.116 nan 8.290 nan 0.000 0.425 136 A N 0.753 123.532 122.820 -0.068 0.000 1.873 136 A HA -0.194 4.126 4.320 0.000 0.000 0.215 136 A C 2.142 179.740 177.584 0.024 0.000 1.186 136 A CA 1.947 53.967 52.037 -0.028 0.000 0.616 136 A CB -0.605 18.383 19.000 -0.021 0.000 0.823 136 A HN 0.418 nan 8.150 nan 0.000 0.442 137 K N -0.305 120.115 120.400 0.033 0.000 2.063 137 K HA -0.099 4.221 4.320 0.000 0.000 0.208 137 K C 2.036 178.656 176.600 0.033 0.000 1.048 137 K CA 1.342 57.656 56.287 0.046 0.000 0.928 137 K CB -0.318 32.212 32.500 0.051 0.000 0.713 137 K HN 0.373 nan 8.250 nan 0.000 0.442 138 A N 0.497 123.331 122.820 0.023 0.000 1.969 138 A HA 0.012 4.332 4.320 0.000 0.000 0.218 138 A C 2.119 179.713 177.584 0.017 0.000 1.169 138 A CA 1.503 53.552 52.037 0.020 0.000 0.635 138 A CB -0.500 18.511 19.000 0.017 0.000 0.810 138 A HN 0.434 nan 8.150 nan 0.000 0.445 139 A N -1.944 120.884 122.820 0.014 0.000 2.238 139 A HA 0.407 4.727 4.320 0.000 0.000 0.208 139 A C 1.779 179.376 177.584 0.022 0.000 1.177 139 A CA 1.262 53.306 52.037 0.013 0.000 0.804 139 A CB -0.766 18.235 19.000 0.002 0.000 0.823 139 A HN 1.786 nan 8.150 nan 0.000 0.482 140 G N -2.122 106.697 108.800 0.030 0.000 2.194 140 G HA2 -0.159 3.801 3.960 0.000 0.000 0.236 140 G HA3 -0.159 3.801 3.960 0.000 0.000 0.236 140 G C -0.079 174.854 174.900 0.054 0.000 0.987 140 G CA 0.111 45.233 45.100 0.037 0.000 0.635 140 G HN 0.306 nan 8.290 nan 0.000 0.520 141 L N 1.531 122.793 121.223 0.066 0.000 2.436 141 L HA 0.747 5.087 4.340 0.000 0.000 0.265 141 L C 1.202 178.147 176.870 0.126 0.000 1.168 141 L CA 0.259 55.161 54.840 0.103 0.000 0.815 141 L CB 0.737 42.863 42.059 0.111 0.000 1.109 141 L HN 0.540 nan 8.230 nan 0.000 0.462 142 A N 0.980 123.899 122.820 0.165 0.000 2.332 142 A HA 0.663 4.983 4.320 0.000 0.000 0.258 142 A C 0.004 177.707 177.584 0.199 0.000 1.087 142 A CA -0.041 52.082 52.037 0.144 0.000 0.802 142 A CB 0.132 19.199 19.000 0.112 0.000 1.042 142 A HN 0.780 nan 8.150 nan 0.000 0.489 143 T N -1.256 113.389 114.554 0.152 0.000 2.893 143 T HA 0.734 5.084 4.350 0.000 0.000 0.293 143 T C -0.268 174.509 174.700 0.128 0.000 1.027 143 T CA -0.025 62.200 62.100 0.208 0.000 0.988 143 T CB 1.760 70.760 68.868 0.220 0.000 1.043 143 T HN 1.512 nan 8.240 nan 0.000 0.461 144 G N 0.767 109.639 108.800 0.121 0.000 2.620 144 G HA2 0.620 4.580 3.960 0.000 0.000 0.301 144 G HA3 0.620 4.580 3.960 0.000 0.000 0.301 144 G C -1.669 173.266 174.900 0.059 0.000 1.347 144 G CA -0.962 44.160 45.100 0.038 0.000 0.971 144 G HN 0.971 nan 8.290 nan 0.000 0.488 145 N N -0.113 118.622 118.700 0.058 0.000 2.519 145 N HA 0.491 5.231 4.740 0.000 0.000 0.286 145 N C -1.292 174.248 175.510 0.051 0.000 1.079 145 N CA -0.560 52.538 53.050 0.079 0.000 0.878 145 N CB 2.348 40.901 38.487 0.110 0.000 1.375 145 N HN 0.528 nan 8.380 nan 0.000 0.514 146 V N 1.426 121.360 119.914 0.034 0.000 2.789 146 V HA 0.883 5.003 4.120 0.000 0.000 0.311 146 V C -1.041 175.078 176.094 0.040 0.000 1.073 146 V CA -0.197 62.123 62.300 0.034 0.000 0.921 146 V CB 1.682 33.507 31.823 0.005 0.000 1.009 146 V HN 0.579 nan 8.190 nan 0.000 0.426 147 S N 2.427 118.159 115.700 0.054 0.000 2.565 147 S HA 0.531 5.001 4.470 0.000 0.000 0.269 147 S C 0.492 175.119 174.600 0.045 0.000 1.153 147 S CA 0.187 58.418 58.200 0.052 0.000 0.835 147 S CB 1.980 65.234 63.200 0.090 0.000 1.122 147 S HN 1.670 nan 8.310 nan 0.000 0.462 148 T N 0.476 115.039 114.554 0.015 0.000 3.107 148 T HA 0.553 4.903 4.350 0.000 0.000 0.249 148 T C 0.751 175.453 174.700 0.003 0.000 1.096 148 T CA 0.445 62.546 62.100 0.003 0.000 1.012 148 T CB -0.065 68.781 68.868 -0.036 0.000 0.977 148 T HN 0.836 nan 8.240 nan 0.000 0.527 149 A N 1.255 124.076 122.820 0.001 0.000 2.247 149 A HA 0.594 4.914 4.320 0.000 0.000 0.313 149 A C -0.031 177.574 177.584 0.036 0.000 1.109 149 A CA -0.922 51.099 52.037 -0.026 0.000 0.890 149 A CB 0.455 19.365 19.000 -0.150 0.000 1.239 149 A HN 0.525 nan 8.150 nan 0.000 0.506 150 E N -0.344 119.884 120.200 0.046 0.000 2.442 150 E HA 0.022 4.372 4.350 0.000 0.000 0.262 150 E C 0.208 176.836 176.600 0.046 0.000 1.004 150 E CA -0.433 56.001 56.400 0.056 0.000 0.928 150 E CB 0.264 30.007 29.700 0.072 0.000 0.937 150 E HN 0.424 nan 8.360 nan 0.000 0.446 151 L N 2.659 123.901 121.223 0.030 0.000 2.456 151 L HA -0.157 4.183 4.340 0.000 0.000 0.224 151 L C 1.580 178.406 176.870 -0.073 0.000 1.148 151 L CA 1.656 56.509 54.840 0.022 0.000 0.825 151 L CB -0.692 41.406 42.059 0.065 0.000 0.937 151 L HN 0.522 nan 8.230 nan 0.000 0.450 152 Q N -2.334 117.326 119.800 -0.233 0.000 2.425 152 Q HA -0.008 4.332 4.340 0.000 0.000 0.204 152 Q C 0.460 176.192 176.000 -0.447 0.000 0.933 152 Q CA 0.028 55.501 55.803 -0.549 0.000 0.939 152 Q CB -0.333 27.629 28.738 -1.293 0.000 1.044 152 Q HN 0.406 nan 8.270 nan 0.000 0.513 153 H N -0.022 118.911 119.070 -0.228 0.000 2.948 153 H HA 0.140 4.696 4.556 0.000 0.000 0.351 153 H C 1.228 176.548 175.328 -0.014 0.000 1.079 153 H CA 0.396 56.428 56.048 -0.028 0.000 1.407 153 H CB 0.756 30.543 29.762 0.043 0.000 1.373 153 H HN 0.139 nan 8.280 nan 0.000 0.605 154 A N 3.404 125.805 122.820 -0.699 0.000 1.915 154 A HA -0.297 4.023 4.320 0.000 0.000 0.220 154 A C 2.340 179.731 177.584 -0.322 0.000 1.198 154 A CA 2.615 54.372 52.037 -0.468 0.000 0.647 154 A CB -1.335 17.406 19.000 -0.431 0.000 0.825 154 A HN 0.871 nan 8.150 nan 0.000 0.456 155 T N 0.363 114.751 114.554 -0.277 0.000 2.614 155 T HA -0.088 4.262 4.350 0.000 0.000 0.263 155 T C -0.043 174.704 174.700 0.078 0.000 1.055 155 T CA 1.656 63.777 62.100 0.035 0.000 1.162 155 T CB -1.394 67.642 68.868 0.281 0.000 0.863 155 T HN 0.542 nan 8.240 nan 0.000 0.414 156 P HA 0.017 nan 4.420 nan 0.000 0.217 156 P C 1.556 178.864 177.300 0.014 0.000 1.150 156 P CA 1.415 64.569 63.100 0.090 0.000 0.832 156 P CB -0.237 31.518 31.700 0.091 0.000 0.787 157 A N 1.156 123.944 122.820 -0.054 0.000 1.908 157 A HA -0.139 4.181 4.320 0.000 0.000 0.218 157 A C 2.531 180.029 177.584 -0.143 0.000 1.181 157 A CA 2.425 54.396 52.037 -0.109 0.000 0.627 157 A CB -1.683 17.226 19.000 -0.152 0.000 0.818 157 A HN 0.233 nan 8.150 nan 0.000 0.445 158 A N -0.636 122.081 122.820 -0.171 0.000 2.084 158 A HA -0.061 4.259 4.320 0.000 0.000 0.221 158 A C 2.012 179.470 177.584 -0.210 0.000 1.161 158 A CA 1.528 53.422 52.037 -0.238 0.000 0.653 158 A CB -0.541 18.267 19.000 -0.321 0.000 0.802 158 A HN 0.517 nan 8.150 nan 0.000 0.457 159 L N -0.915 120.249 121.223 -0.097 0.000 2.446 159 L HA -0.014 4.327 4.340 0.000 0.000 0.219 159 L C 1.800 178.632 176.870 -0.062 0.000 1.116 159 L CA 0.986 55.807 54.840 -0.032 0.000 0.844 159 L CB 0.194 42.319 42.059 0.110 0.000 0.970 159 L HN 0.437 nan 8.230 nan 0.000 0.457 160 V N -5.311 114.543 119.914 -0.100 0.000 3.398 160 V HA 0.565 4.685 4.120 0.000 0.000 0.298 160 V C 0.413 176.427 176.094 -0.134 0.000 1.496 160 V CA -0.059 62.199 62.300 -0.071 0.000 1.044 160 V CB 0.221 32.041 31.823 -0.004 0.000 0.880 160 V HN 0.075 nan 8.190 nan 0.000 0.443 161 A N 0.056 122.714 122.820 -0.271 0.000 2.435 161 A HA 0.897 5.217 4.320 0.000 0.000 0.304 161 A C -1.379 175.926 177.584 -0.464 0.000 1.064 161 A CA -0.559 51.333 52.037 -0.242 0.000 0.727 161 A CB 1.133 20.053 19.000 -0.133 0.000 1.284 161 A HN 0.623 nan 8.150 nan 0.000 0.415 162 H N -0.145 118.902 119.070 -0.038 0.000 2.860 162 H HA 0.610 5.166 4.556 0.000 0.000 0.312 162 H C -0.785 174.527 175.328 -0.028 0.000 0.995 162 H CA -0.339 55.686 56.048 -0.039 0.000 1.311 162 H CB 1.554 31.297 29.762 -0.031 0.000 1.478 162 H HN 0.424 nan 8.280 nan 0.000 0.508 163 V N 1.494 121.433 119.914 0.042 0.000 3.114 163 V HA 0.158 4.278 4.120 0.000 0.000 0.308 163 V C 1.069 177.182 176.094 0.032 0.000 1.168 163 V CA -0.579 61.743 62.300 0.036 0.000 1.015 163 V CB 2.476 34.308 31.823 0.015 0.000 1.050 163 V HN 0.934 nan 8.190 nan 0.000 0.433 164 T N -1.987 112.607 114.554 0.066 0.000 3.067 164 T HA 0.092 4.442 4.350 0.000 0.000 0.261 164 T C 0.656 175.430 174.700 0.123 0.000 1.110 164 T CA 0.811 62.989 62.100 0.131 0.000 1.113 164 T CB 0.151 69.104 68.868 0.143 0.000 0.917 164 T HN 0.584 nan 8.240 nan 0.000 0.499 165 S N 0.810 116.544 115.700 0.057 0.000 2.619 165 S HA 0.383 4.853 4.470 0.000 0.000 0.280 165 S C 0.914 175.524 174.600 0.018 0.000 1.150 165 S CA -1.061 57.163 58.200 0.040 0.000 0.978 165 S CB 1.365 64.593 63.200 0.045 0.000 1.041 165 S HN 0.494 nan 8.310 nan 0.000 0.485 166 R N 3.430 123.929 120.500 -0.003 0.000 2.293 166 R HA 0.061 4.401 4.340 0.000 0.000 0.219 166 R C 0.864 177.238 176.300 0.124 0.000 1.091 166 R CA 0.743 56.861 56.100 0.030 0.000 1.004 166 R CB -0.234 30.062 30.300 -0.006 0.000 0.865 166 R HN 0.347 nan 8.270 nan 0.000 0.469 167 K N 0.640 121.064 120.400 0.040 0.000 2.439 167 K HA 0.021 4.341 4.320 0.000 0.000 0.197 167 K C 0.305 176.916 176.600 0.018 0.000 1.041 167 K CA 0.370 56.628 56.287 -0.048 0.000 0.970 167 K CB 0.101 32.556 32.500 -0.074 0.000 0.773 167 K HN 0.198 nan 8.250 nan 0.000 0.479 168 c N 2.648 121.311 118.600 0.106 0.000 3.247 168 c HA 0.142 4.712 4.570 0.000 0.000 0.573 168 c C 1.590 175.791 174.090 0.184 0.000 1.106 168 c CA -0.881 55.510 56.329 0.103 0.000 1.209 168 c CB -2.405 40.137 42.510 0.053 0.000 1.460 168 c HN 0.300 nan 8.230 nan 0.000 0.634 169 Y N 1.806 122.078 120.300 -0.048 0.000 2.070 169 Y HA 0.087 4.637 4.550 0.000 0.000 0.279 169 Y C 1.908 177.748 175.900 -0.100 0.000 1.134 169 Y CA 1.705 59.766 58.100 -0.065 0.000 1.113 169 Y CB -0.819 37.612 38.460 -0.048 0.000 0.981 169 Y HN 0.518 nan 8.280 nan 0.000 0.487 170 G N -2.766 106.091 108.800 0.096 0.000 3.140 170 G HA2 0.382 4.342 3.960 0.000 0.000 0.271 170 G HA3 0.382 4.342 3.960 0.000 0.000 0.271 170 G C -2.122 172.774 174.900 -0.007 0.000 1.370 170 G CA -1.118 43.973 45.100 -0.015 0.000 1.014 170 G HN -0.159 nan 8.290 nan 0.000 0.541 171 P HA -0.181 nan 4.420 nan 0.000 0.214 171 P C 2.391 179.691 177.300 -0.000 0.000 1.169 171 P CA 2.873 65.969 63.100 -0.008 0.000 0.908 171 P CB 0.044 31.740 31.700 -0.007 0.000 0.791 172 S N -0.150 115.550 115.700 -0.001 0.000 2.359 172 S HA -0.229 4.241 4.470 0.000 0.000 0.223 172 S C 2.183 176.782 174.600 -0.003 0.000 1.039 172 S CA 1.566 59.765 58.200 -0.001 0.000 1.042 172 S CB -1.747 61.452 63.200 -0.003 0.000 0.915 172 S HN 0.164 nan 8.310 nan 0.000 0.439 173 A N 1.702 124.520 122.820 -0.002 0.000 1.933 173 A HA -0.019 4.301 4.320 0.000 0.000 0.218 173 A C 2.400 179.984 177.584 0.000 0.000 1.175 173 A CA 1.944 53.975 52.037 -0.010 0.000 0.628 173 A CB -1.533 17.455 19.000 -0.020 0.000 0.814 173 A HN 0.571 nan 8.150 nan 0.000 0.444 174 T N -0.019 114.542 114.554 0.010 0.000 2.867 174 T HA -0.088 4.262 4.350 0.000 0.000 0.268 174 T C 2.220 176.925 174.700 0.008 0.000 1.057 174 T CA 1.503 63.611 62.100 0.013 0.000 1.136 174 T CB -0.257 68.619 68.868 0.014 0.000 0.874 174 T HN 0.478 nan 8.240 nan 0.000 0.466 175 S N 1.954 117.656 115.700 0.004 0.000 2.359 175 S HA -0.183 4.287 4.470 0.000 0.000 0.224 175 S C 2.239 176.839 174.600 0.000 0.000 1.035 175 S CA 1.483 59.684 58.200 0.003 0.000 1.018 175 S CB -0.323 62.877 63.200 0.001 0.000 0.876 175 S HN 0.796 nan 8.310 nan 0.000 0.448 176 Q N 0.036 119.835 119.800 -0.003 0.000 2.408 176 Q HA 0.191 4.531 4.340 0.000 0.000 0.205 176 Q C 1.302 177.299 176.000 -0.005 0.000 0.919 176 Q CA 0.623 56.423 55.803 -0.005 0.000 0.932 176 Q CB -0.007 28.726 28.738 -0.010 0.000 1.058 176 Q HN 0.339 nan 8.270 nan 0.000 0.517 177 K N -0.520 119.879 120.400 -0.002 0.000 2.435 177 K HA 0.252 4.572 4.320 0.000 0.000 0.199 177 K C -0.112 176.495 176.600 0.012 0.000 1.153 177 K CA 0.117 56.404 56.287 0.001 0.000 0.974 177 K CB 1.340 33.836 32.500 -0.005 0.000 0.997 177 K HN 0.044 nan 8.250 nan 0.000 0.547 178 c N 2.144 120.753 118.600 0.014 0.000 3.414 178 c HA 0.284 4.854 4.570 0.000 0.000 0.208 178 c C -2.019 172.081 174.090 0.016 0.000 1.422 178 c CA -1.289 55.053 56.329 0.021 0.000 1.437 178 c CB 0.352 42.879 42.510 0.028 0.000 1.850 178 c HN 0.186 nan 8.230 nan 0.000 0.481 179 P HA -0.085 nan 4.420 nan 0.000 0.215 179 P C 1.723 179.028 177.300 0.009 0.000 1.153 179 P CA 1.642 64.746 63.100 0.007 0.000 0.853 179 P CB 0.154 31.856 31.700 0.004 0.000 0.788 180 G N -1.406 107.401 108.800 0.011 0.000 2.559 180 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 180 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 180 G C 1.189 176.097 174.900 0.014 0.000 1.126 180 G CA 0.566 45.672 45.100 0.011 0.000 0.778 180 G HN 0.330 nan 8.290 nan 0.000 0.543 181 N N -0.275 118.436 118.700 0.018 0.000 2.348 181 N HA 0.302 5.042 4.740 0.000 0.000 0.183 181 N C 1.077 176.598 175.510 0.019 0.000 1.094 181 N CA 0.072 53.135 53.050 0.022 0.000 0.885 181 N CB 0.440 38.944 38.487 0.028 0.000 1.065 181 N HN 0.239 nan 8.380 nan 0.000 0.472 182 A N 0.879 123.708 122.820 0.015 0.000 2.567 182 A HA -0.030 4.291 4.320 0.000 0.000 0.240 182 A C 1.252 178.845 177.584 0.015 0.000 1.053 182 A CA -0.077 51.968 52.037 0.013 0.000 0.755 182 A CB 0.080 19.086 19.000 0.010 0.000 0.978 182 A HN 0.276 nan 8.150 nan 0.000 0.507 183 L N 2.089 123.323 121.223 0.019 0.000 2.042 183 L HA -0.163 4.177 4.340 0.000 0.000 0.210 183 L C 2.222 179.103 176.870 0.018 0.000 1.076 183 L CA 2.659 57.514 54.840 0.025 0.000 0.749 183 L CB -0.628 41.453 42.059 0.036 0.000 0.893 183 L HN 0.852 nan 8.230 nan 0.000 0.432 184 E N -0.469 119.739 120.200 0.014 0.000 2.333 184 E HA -0.187 4.163 4.350 0.000 0.000 0.198 184 E C 1.111 177.714 176.600 0.005 0.000 1.007 184 E CA 1.110 57.515 56.400 0.008 0.000 0.845 184 E CB -0.278 29.426 29.700 0.007 0.000 0.766 184 E HN 0.402 nan 8.360 nan 0.000 0.507 185 K N -0.344 120.059 120.400 0.006 0.000 2.593 185 K HA 0.348 4.668 4.320 0.000 0.000 0.208 185 K C 0.555 177.157 176.600 0.003 0.000 1.051 185 K CA 0.290 56.579 56.287 0.003 0.000 1.111 185 K CB 0.873 33.374 32.500 0.003 0.000 0.849 185 K HN 0.184 nan 8.250 nan 0.000 0.479 186 G N 0.352 109.155 108.800 0.005 0.000 2.148 186 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 186 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 186 G C 0.447 175.350 174.900 0.006 0.000 0.981 186 G CA -0.075 45.027 45.100 0.004 0.000 0.670 186 G HN 0.536 nan 8.290 nan 0.000 0.528 187 G N -1.032 107.774 108.800 0.010 0.000 2.522 187 G HA2 0.557 4.517 3.960 0.000 0.000 0.304 187 G HA3 0.557 4.517 3.960 0.000 0.000 0.304 187 G C 0.847 175.759 174.900 0.021 0.000 1.210 187 G CA 0.091 45.199 45.100 0.013 0.000 0.960 187 G HN 0.276 nan 8.290 nan 0.000 0.497 188 K N -0.406 120.008 120.400 0.024 0.000 2.283 188 K HA 0.217 4.537 4.320 0.000 0.000 0.202 188 K C 1.251 177.875 176.600 0.038 0.000 1.048 188 K CA 0.896 57.204 56.287 0.035 0.000 0.948 188 K CB -0.108 32.416 32.500 0.042 0.000 0.742 188 K HN 0.937 nan 8.250 nan 0.000 0.458 189 G N 0.587 109.405 108.800 0.029 0.000 2.434 189 G HA2 -0.186 3.774 3.960 0.000 0.000 0.671 189 G HA3 -0.186 3.774 3.960 0.000 0.000 0.671 189 G C -0.369 174.536 174.900 0.008 0.000 1.280 189 G CA -0.483 44.630 45.100 0.021 0.000 0.975 189 G HN 0.201 nan 8.290 nan 0.000 0.510 190 S N -0.961 114.734 115.700 -0.009 0.000 2.606 190 S HA 0.486 4.956 4.470 0.000 0.000 0.257 190 S C 1.817 176.389 174.600 -0.047 0.000 1.327 190 S CA 0.263 58.450 58.200 -0.021 0.000 0.984 190 S CB 0.738 63.916 63.200 -0.037 0.000 0.941 190 S HN 0.937 nan 8.310 nan 0.000 0.576 191 I N 0.942 121.477 120.570 -0.059 0.000 2.127 191 I HA -0.203 3.967 4.170 0.000 0.000 0.241 191 I C 2.763 178.788 176.117 -0.153 0.000 1.075 191 I CA 1.786 63.025 61.300 -0.102 0.000 1.334 191 I CB -0.945 36.974 38.000 -0.135 0.000 1.040 191 I HN 0.757 nan 8.210 nan 0.000 0.405 192 T N -0.121 114.296 114.554 -0.229 0.000 2.720 192 T HA -0.199 4.151 4.350 0.000 0.000 0.268 192 T C 1.732 176.263 174.700 -0.282 0.000 1.037 192 T CA 1.441 63.322 62.100 -0.366 0.000 1.144 192 T CB -0.295 68.207 68.868 -0.609 0.000 0.864 192 T HN 0.419 nan 8.240 nan 0.000 0.444 193 E N 0.974 121.061 120.200 -0.188 0.000 2.072 193 E HA -0.119 4.231 4.350 0.000 0.000 0.191 193 E C 2.542 179.107 176.600 -0.058 0.000 0.985 193 E CA 0.873 57.206 56.400 -0.111 0.000 0.801 193 E CB -0.106 29.564 29.700 -0.050 0.000 0.750 193 E HN 0.549 nan 8.360 nan 0.000 0.452 194 Q N 0.461 120.236 119.800 -0.041 0.000 2.167 194 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 194 Q C 2.354 178.352 176.000 -0.004 0.000 0.970 194 Q CA 0.694 56.496 55.803 -0.000 0.000 0.855 194 Q CB -0.052 28.695 28.738 0.014 0.000 0.911 194 Q HN 0.310 nan 8.270 nan 0.000 0.438 195 L N 0.250 121.447 121.223 -0.044 0.000 2.017 195 L HA -0.205 4.135 4.340 0.000 0.000 0.208 195 L C 1.955 178.829 176.870 0.007 0.000 1.073 195 L CA 0.889 55.715 54.840 -0.022 0.000 0.745 195 L CB -0.127 41.902 42.059 -0.050 0.000 0.894 195 L HN 0.224 nan 8.230 nan 0.000 0.432 196 L N 0.346 121.540 121.223 -0.049 0.000 2.131 196 L HA -0.196 4.144 4.340 0.000 0.000 0.210 196 L C 2.312 179.238 176.870 0.093 0.000 1.092 196 L CA 1.472 56.285 54.840 -0.046 0.000 0.759 196 L CB -1.536 40.429 42.059 -0.156 0.000 0.903 196 L HN 0.395 nan 8.230 nan 0.000 0.435 197 N N -0.461 118.271 118.700 0.053 0.000 2.216 197 N HA -0.049 4.691 4.740 0.000 0.000 0.183 197 N C 1.852 177.420 175.510 0.097 0.000 1.017 197 N CA 1.235 54.333 53.050 0.080 0.000 0.861 197 N CB -0.052 38.479 38.487 0.074 0.000 0.986 197 N HN 0.303 nan 8.380 nan 0.000 0.428 198 A N 0.894 123.770 122.820 0.094 0.000 1.933 198 A HA -0.104 4.216 4.320 0.000 0.000 0.218 198 A C 1.086 178.736 177.584 0.110 0.000 1.175 198 A CA 0.874 52.968 52.037 0.095 0.000 0.628 198 A CB -0.466 18.583 19.000 0.081 0.000 0.814 198 A HN 0.406 nan 8.150 nan 0.000 0.444 199 R N -1.632 118.971 120.500 0.172 0.000 3.205 199 R HA -0.169 4.172 4.340 0.000 0.000 0.249 199 R C 0.100 176.460 176.300 0.099 0.000 0.937 199 R CA 0.115 56.312 56.100 0.162 0.000 0.641 199 R CB -1.939 28.381 30.300 0.034 0.000 1.114 199 R HN 0.858 nan 8.270 nan 0.000 0.451 200 A N 0.872 123.774 122.820 0.136 0.000 2.386 200 A HA 0.118 4.438 4.320 0.000 0.000 0.248 200 A C 1.076 178.710 177.584 0.083 0.000 1.082 200 A CA 0.044 52.147 52.037 0.109 0.000 0.789 200 A CB 0.318 19.393 19.000 0.125 0.000 1.025 200 A HN 0.562 nan 8.150 nan 0.000 0.490 201 D N -0.243 120.188 120.400 0.053 0.000 2.144 201 D HA -0.054 4.586 4.640 0.000 0.000 0.199 201 D C 0.067 176.379 176.300 0.019 0.000 0.984 201 D CA 1.619 55.628 54.000 0.015 0.000 0.834 201 D CB 0.018 40.819 40.800 0.003 0.000 0.955 201 D HN 0.208 nan 8.370 nan 0.000 0.465 202 V N 0.665 120.597 119.914 0.030 0.000 2.525 202 V HA 0.277 4.397 4.120 0.000 0.000 0.299 202 V C -0.396 175.726 176.094 0.045 0.000 1.034 202 V CA -0.504 61.809 62.300 0.022 0.000 0.863 202 V CB 2.233 34.038 31.823 -0.030 0.000 0.999 202 V HN -0.145 nan 8.190 nan 0.000 0.423 203 T N 6.700 121.285 114.554 0.052 0.000 2.890 203 T HA 0.695 5.045 4.350 0.000 0.000 0.295 203 T C -0.745 173.966 174.700 0.018 0.000 0.993 203 T CA -0.318 61.807 62.100 0.043 0.000 0.979 203 T CB 0.860 69.758 68.868 0.049 0.000 0.967 203 T HN 0.386 nan 8.240 nan 0.000 0.441 204 L N 2.612 123.867 121.223 0.053 0.000 2.410 204 L HA 0.924 5.264 4.340 0.000 0.000 0.270 204 L C 0.507 177.463 176.870 0.144 0.000 0.983 204 L CA -0.677 54.239 54.840 0.128 0.000 0.822 204 L CB 2.108 44.319 42.059 0.253 0.000 1.285 204 L HN 0.886 nan 8.230 nan 0.000 0.409 205 G N 1.151 110.039 108.800 0.147 0.000 2.356 205 G HA2 0.507 4.467 3.960 0.000 0.000 0.281 205 G HA3 0.507 4.467 3.960 0.000 0.000 0.281 205 G C -1.030 173.928 174.900 0.097 0.000 1.246 205 G CA 0.066 45.256 45.100 0.149 0.000 0.889 205 G HN 0.794 nan 8.290 nan 0.000 0.486 206 G N -2.225 106.617 108.800 0.069 0.000 2.857 206 G HA2 0.639 4.599 3.960 0.000 0.000 0.217 206 G HA3 0.639 4.599 3.960 0.000 0.000 0.217 206 G C 0.962 175.876 174.900 0.024 0.000 1.357 206 G CA 0.414 45.538 45.100 0.040 0.000 1.033 206 G HN 2.348 nan 8.290 nan 0.000 0.571 207 G N -1.977 106.852 108.800 0.048 0.000 2.165 207 G HA2 0.161 4.121 3.960 0.000 0.000 0.226 207 G HA3 0.161 4.121 3.960 0.000 0.000 0.226 207 G C 1.029 176.027 174.900 0.164 0.000 1.035 207 G CA 0.942 46.099 45.100 0.094 0.000 0.744 207 G HN 1.590 nan 8.290 nan 0.000 0.501 208 A N 0.343 123.208 122.820 0.075 0.000 2.066 208 A HA 0.118 4.438 4.320 0.000 0.000 0.218 208 A C 2.259 179.937 177.584 0.156 0.000 1.157 208 A CA 2.060 54.138 52.037 0.068 0.000 0.670 208 A CB -0.301 18.664 19.000 -0.058 0.000 0.804 208 A HN 0.989 nan 8.150 nan 0.000 0.453 209 K N -0.906 119.566 120.400 0.120 0.000 2.097 209 K HA -0.119 4.201 4.320 0.000 0.000 0.206 209 K C 1.449 178.113 176.600 0.107 0.000 1.049 209 K CA 1.879 58.226 56.287 0.100 0.000 0.933 209 K CB -0.882 31.666 32.500 0.081 0.000 0.717 209 K HN 0.214 nan 8.250 nan 0.000 0.442 210 T N 0.798 115.422 114.554 0.117 0.000 2.995 210 T HA -0.003 4.347 4.350 0.000 0.000 0.269 210 T C 1.107 175.771 174.700 -0.061 0.000 1.091 210 T CA 0.788 62.902 62.100 0.023 0.000 1.128 210 T CB -0.229 68.618 68.868 -0.035 0.000 0.891 210 T HN 0.176 nan 8.240 nan 0.000 0.492 211 F N 1.269 121.191 119.950 -0.047 0.000 2.699 211 F HA 0.233 4.760 4.527 0.000 0.000 0.298 211 F C 2.253 178.024 175.800 -0.049 0.000 1.154 211 F CA 0.048 58.006 58.000 -0.070 0.000 1.457 211 F CB -0.207 38.731 39.000 -0.104 0.000 1.106 211 F HN 0.133 nan 8.300 nan 0.000 0.585 212 A N -0.865 122.023 122.820 0.114 0.000 2.218 212 A HA 0.038 4.358 4.320 0.000 0.000 0.209 212 A C 0.915 178.520 177.584 0.034 0.000 1.168 212 A CA 0.032 52.109 52.037 0.066 0.000 0.804 212 A CB -0.435 18.598 19.000 0.055 0.000 0.834 212 A HN 0.227 nan 8.150 nan 0.000 0.482 213 E N 1.039 121.246 120.200 0.011 0.000 2.366 213 E HA 0.312 4.662 4.350 0.000 0.000 0.266 213 E C -0.176 176.423 176.600 -0.002 0.000 1.051 213 E CA 0.023 56.421 56.400 -0.003 0.000 0.884 213 E CB 0.791 30.476 29.700 -0.025 0.000 1.006 213 E HN 0.422 nan 8.360 nan 0.000 0.417 214 T N -1.046 113.514 114.554 0.009 0.000 2.875 214 T HA 0.580 4.931 4.350 0.000 0.000 0.284 214 T C 0.097 174.811 174.700 0.024 0.000 0.995 214 T CA -1.093 61.021 62.100 0.023 0.000 1.060 214 T CB 1.600 70.486 68.868 0.030 0.000 0.967 214 T HN 0.470 nan 8.240 nan 0.000 0.476 215 A N 2.244 125.092 122.820 0.046 0.000 2.445 215 A HA 0.465 4.785 4.320 0.000 0.000 0.242 215 A C 1.598 179.210 177.584 0.047 0.000 1.075 215 A CA 0.008 52.078 52.037 0.055 0.000 0.777 215 A CB -0.126 18.942 19.000 0.112 0.000 1.013 215 A HN 1.140 nan 8.150 nan 0.000 0.493 216 T N -1.190 113.385 114.554 0.037 0.000 3.044 216 T HA 0.507 4.857 4.350 0.000 0.000 0.255 216 T C 0.723 175.439 174.700 0.026 0.000 1.073 216 T CA 0.972 63.088 62.100 0.026 0.000 1.125 216 T CB -0.147 68.731 68.868 0.017 0.000 0.908 216 T HN 1.532 nan 8.240 nan 0.000 0.480 217 A N -0.176 122.664 122.820 0.034 0.000 2.566 217 A HA 0.852 5.173 4.320 0.000 0.000 0.291 217 A C 0.580 178.185 177.584 0.035 0.000 1.278 217 A CA -0.274 51.777 52.037 0.023 0.000 0.711 217 A CB 0.586 19.596 19.000 0.016 0.000 1.332 217 A HN 1.509 nan 8.150 nan 0.000 0.478 218 G N -0.895 107.909 108.800 0.006 0.000 2.782 218 G HA2 -0.128 3.832 3.960 0.000 0.000 0.228 218 G HA3 -0.128 3.832 3.960 0.000 0.000 0.228 218 G C 0.475 175.301 174.900 -0.124 0.000 1.372 218 G CA 0.745 45.834 45.100 -0.017 0.000 0.862 218 G HN 1.310 nan 8.290 nan 0.000 0.547 219 E N -0.942 119.064 120.200 -0.323 0.000 2.209 219 E HA -0.090 4.260 4.350 0.000 0.000 0.196 219 E C 1.045 177.173 176.600 -0.786 0.000 0.993 219 E CA 1.741 57.711 56.400 -0.717 0.000 0.819 219 E CB -0.063 28.865 29.700 -1.286 0.000 0.745 219 E HN 0.536 nan 8.360 nan 0.000 0.477 220 W N 2.052 123.359 121.300 0.012 0.000 2.771 220 W HA 0.148 4.808 4.660 0.000 0.000 0.412 220 W C -0.366 176.158 176.519 0.008 0.000 0.965 220 W CA -0.557 56.796 57.345 0.014 0.000 2.045 220 W CB -0.318 29.154 29.460 0.020 0.000 1.176 220 W HN 0.100 nan 8.180 nan 0.000 0.634 221 Q N -0.246 119.620 119.800 0.110 0.000 2.333 221 Q HA 0.339 4.679 4.340 0.000 0.000 0.299 221 Q C 1.259 177.303 176.000 0.073 0.000 1.067 221 Q CA 1.449 57.300 55.803 0.080 0.000 0.943 221 Q CB 0.524 29.280 28.738 0.030 0.000 1.233 221 Q HN 0.244 nan 8.270 nan 0.000 0.401 222 G N 1.827 110.666 108.800 0.066 0.000 2.268 222 G HA2 -0.284 3.677 3.960 0.000 0.000 0.240 222 G HA3 -0.284 3.677 3.960 0.000 0.000 0.240 222 G C -0.224 174.716 174.900 0.067 0.000 1.010 222 G CA 0.208 45.341 45.100 0.055 0.000 0.618 222 G HN 0.569 nan 8.290 nan 0.000 0.516 223 K N 1.883 122.343 120.400 0.100 0.000 2.130 223 K HA 0.556 4.876 4.320 0.000 0.000 0.268 223 K C 0.838 177.484 176.600 0.077 0.000 0.983 223 K CA 0.049 56.395 56.287 0.099 0.000 0.893 223 K CB 1.350 33.940 32.500 0.150 0.000 1.066 223 K HN 0.353 nan 8.250 nan 0.000 0.450 224 T N -0.417 114.170 114.554 0.055 0.000 2.855 224 T HA 0.005 4.355 4.350 0.000 0.000 0.314 224 T C 1.212 175.933 174.700 0.035 0.000 1.077 224 T CA -0.622 61.502 62.100 0.041 0.000 1.095 224 T CB 0.317 69.212 68.868 0.045 0.000 0.987 224 T HN 0.250 nan 8.240 nan 0.000 0.546 225 L N 0.727 121.958 121.223 0.013 0.000 2.275 225 L HA 0.102 4.442 4.340 0.000 0.000 0.215 225 L C 2.737 179.676 176.870 0.115 0.000 1.119 225 L CA 1.334 56.162 54.840 -0.020 0.000 0.790 225 L CB -1.575 40.361 42.059 -0.205 0.000 0.919 225 L HN 0.797 nan 8.230 nan 0.000 0.443 226 R N -0.114 120.487 120.500 0.169 0.000 2.075 226 R HA -0.138 4.202 4.340 0.000 0.000 0.232 226 R C 2.131 178.438 176.300 0.012 0.000 1.126 226 R CA 1.268 57.434 56.100 0.109 0.000 0.963 226 R CB 0.074 30.408 30.300 0.056 0.000 0.858 226 R HN 0.382 nan 8.270 nan 0.000 0.435 227 E N -0.021 120.190 120.200 0.018 0.000 2.106 227 E HA -0.229 4.121 4.350 0.000 0.000 0.192 227 E C 1.835 178.422 176.600 -0.021 0.000 0.984 227 E CA 1.281 57.689 56.400 0.013 0.000 0.806 227 E CB 0.006 29.731 29.700 0.042 0.000 0.750 227 E HN 0.410 nan 8.360 nan 0.000 0.458 228 E N 0.743 120.901 120.200 -0.070 0.000 2.058 228 E HA -0.246 4.104 4.350 0.000 0.000 0.194 228 E C 2.055 178.488 176.600 -0.278 0.000 0.997 228 E CA 1.051 57.280 56.400 -0.285 0.000 0.801 228 E CB -0.086 29.395 29.700 -0.365 0.000 0.746 228 E HN 0.220 nan 8.360 nan 0.000 0.450 229 A N 1.229 123.956 122.820 -0.154 0.000 1.873 229 A HA -0.293 4.027 4.320 0.000 0.000 0.218 229 A C 1.999 179.608 177.584 0.041 0.000 1.193 229 A CA 2.027 53.998 52.037 -0.109 0.000 0.629 229 A CB -0.752 18.127 19.000 -0.202 0.000 0.826 229 A HN 0.400 nan 8.150 nan 0.000 0.447 230 E N -0.605 119.594 120.200 -0.003 0.000 2.038 230 E HA -0.159 4.191 4.350 0.000 0.000 0.195 230 E C 2.341 178.961 176.600 0.034 0.000 1.000 230 E CA 1.077 57.492 56.400 0.024 0.000 0.803 230 E CB -0.346 29.359 29.700 0.009 0.000 0.750 230 E HN 0.616 nan 8.360 nan 0.000 0.448 231 A N 1.260 124.091 122.820 0.018 0.000 2.032 231 A HA -0.199 4.121 4.320 0.000 0.000 0.221 231 A C 1.838 179.466 177.584 0.073 0.000 1.165 231 A CA 1.291 53.370 52.037 0.069 0.000 0.645 231 A CB -0.367 18.716 19.000 0.139 0.000 0.807 231 A HN 0.097 nan 8.150 nan 0.000 0.453 232 R N -1.449 119.053 120.500 0.003 0.000 2.356 232 R HA 0.224 4.564 4.340 0.000 0.000 0.234 232 R C 1.023 177.314 176.300 -0.015 0.000 0.929 232 R CA 0.561 56.669 56.100 0.015 0.000 1.084 232 R CB -0.104 30.167 30.300 -0.049 0.000 1.105 232 R HN 0.729 nan 8.270 nan 0.000 0.515 233 G N 0.870 109.674 108.800 0.005 0.000 2.132 233 G HA2 -0.300 3.660 3.960 0.000 0.000 0.234 233 G HA3 -0.300 3.660 3.960 0.000 0.000 0.234 233 G C -0.323 174.520 174.900 -0.094 0.000 0.989 233 G CA -0.287 44.784 45.100 -0.048 0.000 0.676 233 G HN 0.319 nan 8.290 nan 0.000 0.522 234 Y N 1.136 121.401 120.300 -0.057 0.000 2.335 234 Y HA 0.446 4.996 4.550 0.000 0.000 0.331 234 Y C 1.280 177.139 175.900 -0.068 0.000 1.094 234 Y CA -0.115 57.946 58.100 -0.066 0.000 1.253 234 Y CB 0.796 39.205 38.460 -0.085 0.000 1.203 234 Y HN 0.293 nan 8.280 nan 0.000 0.508 235 Q N 3.402 123.248 119.800 0.076 0.000 2.288 235 Q HA 0.342 4.682 4.340 0.000 0.000 0.258 235 Q C -1.344 174.661 176.000 0.007 0.000 0.957 235 Q CA -0.658 55.159 55.803 0.022 0.000 0.919 235 Q CB 1.082 29.821 28.738 0.002 0.000 1.185 235 Q HN 0.412 nan 8.270 nan 0.000 0.408 236 L N 3.442 124.643 121.223 -0.037 0.000 2.296 236 L HA 0.437 4.777 4.340 0.000 0.000 0.286 236 L C -0.691 176.111 176.870 -0.113 0.000 1.023 236 L CA -0.542 54.231 54.840 -0.110 0.000 0.812 236 L CB 1.867 43.845 42.059 -0.135 0.000 1.223 236 L HN 0.490 nan 8.230 nan 0.000 0.421 237 V N 0.349 120.165 119.914 -0.162 0.000 2.680 237 V HA 0.712 4.832 4.120 0.000 0.000 0.309 237 V C 0.098 176.042 176.094 -0.250 0.000 1.052 237 V CA -0.275 61.955 62.300 -0.116 0.000 0.908 237 V CB 1.808 33.631 31.823 0.000 0.000 1.001 237 V HN 0.668 nan 8.190 nan 0.000 0.431 238 S N 1.865 117.498 115.700 -0.111 0.000 2.559 238 S HA 0.255 4.725 4.470 0.000 0.000 0.226 238 S C 0.063 174.780 174.600 0.196 0.000 1.030 238 S CA 0.364 58.498 58.200 -0.111 0.000 0.956 238 S CB -0.044 63.113 63.200 -0.072 0.000 0.900 238 S HN 1.077 nan 8.310 nan 0.000 0.510 239 D N -0.338 120.237 120.400 0.292 0.000 2.652 239 D HA 0.640 5.280 4.640 0.000 0.000 0.285 239 D C 0.800 177.211 176.300 0.184 0.000 1.173 239 D CA -0.370 53.795 54.000 0.274 0.000 0.981 239 D CB 0.621 41.489 40.800 0.113 0.000 1.440 239 D HN -0.118 nan 8.370 nan 0.000 0.485 240 A N 0.130 122.957 122.820 0.011 0.000 1.902 240 A HA 0.143 4.463 4.320 0.000 0.000 0.217 240 A C 2.135 179.713 177.584 -0.009 0.000 1.181 240 A CA 2.787 54.787 52.037 -0.062 0.000 0.623 240 A CB -1.354 17.588 19.000 -0.096 0.000 0.818 240 A HN 0.755 nan 8.150 nan 0.000 0.443 241 A N 0.372 123.197 122.820 0.008 0.000 1.883 241 A HA -0.129 4.191 4.320 0.000 0.000 0.217 241 A C 2.549 180.145 177.584 0.021 0.000 1.186 241 A CA 2.587 54.630 52.037 0.009 0.000 0.624 241 A CB -1.025 17.981 19.000 0.009 0.000 0.822 241 A HN 1.005 nan 8.150 nan 0.000 0.444 242 S N -0.357 115.368 115.700 0.042 0.000 2.387 242 S HA -0.105 4.365 4.470 0.000 0.000 0.226 242 S C 1.870 176.503 174.600 0.055 0.000 1.026 242 S CA 1.266 59.492 58.200 0.042 0.000 0.972 242 S CB -0.659 62.565 63.200 0.041 0.000 0.814 242 S HN 0.530 nan 8.310 nan 0.000 0.477 243 L N 3.002 124.282 121.223 0.096 0.000 2.017 243 L HA -0.022 4.318 4.340 0.000 0.000 0.208 243 L C 2.111 179.001 176.870 0.033 0.000 1.073 243 L CA 2.380 57.280 54.840 0.101 0.000 0.745 243 L CB -1.487 40.651 42.059 0.131 0.000 0.894 243 L HN 0.398 nan 8.230 nan 0.000 0.432 244 N N -0.581 118.125 118.700 0.010 0.000 2.205 244 N HA -0.210 4.530 4.740 0.000 0.000 0.186 244 N C 1.779 177.286 175.510 -0.004 0.000 1.015 244 N CA 1.395 54.440 53.050 -0.007 0.000 0.862 244 N CB -0.276 38.202 38.487 -0.015 0.000 0.986 244 N HN 0.635 nan 8.380 nan 0.000 0.429 245 S N -1.080 114.622 115.700 0.003 0.000 2.603 245 S HA 0.093 4.563 4.470 0.000 0.000 0.220 245 S C 0.442 175.041 174.600 -0.001 0.000 0.967 245 S CA -0.406 57.794 58.200 0.000 0.000 0.920 245 S CB -0.370 62.831 63.200 0.002 0.000 0.773 245 S HN 0.003 nan 8.310 nan 0.000 0.529 246 V N 3.098 123.012 119.914 0.000 0.000 2.485 246 V HA 0.080 4.200 4.120 0.000 0.000 0.287 246 V C 1.445 177.532 176.094 -0.011 0.000 1.022 246 V CA 0.443 62.741 62.300 -0.004 0.000 1.067 246 V CB 0.613 32.435 31.823 -0.000 0.000 0.967 246 V HN 0.502 nan 8.190 nan 0.000 0.479 247 T N 3.606 118.153 114.554 -0.012 0.000 2.894 247 T HA 0.032 4.382 4.350 0.000 0.000 0.258 247 T C 0.546 175.235 174.700 -0.018 0.000 1.043 247 T CA 0.885 62.978 62.100 -0.013 0.000 1.141 247 T CB 0.018 68.881 68.868 -0.009 0.000 0.873 247 T HN 0.890 nan 8.240 nan 0.000 0.449 248 E N -0.092 120.096 120.200 -0.020 0.000 2.412 248 E HA 0.636 4.986 4.350 0.000 0.000 0.279 248 E C -2.017 174.566 176.600 -0.029 0.000 0.984 248 E CA -1.294 55.090 56.400 -0.026 0.000 0.788 248 E CB 1.902 31.590 29.700 -0.020 0.000 1.277 248 E HN 0.073 nan 8.360 nan 0.000 0.455 249 A N 1.962 124.760 122.820 -0.036 0.000 2.402 249 A HA 0.676 4.996 4.320 0.000 0.000 0.291 249 A C -1.123 176.437 177.584 -0.039 0.000 1.051 249 A CA -0.546 51.468 52.037 -0.038 0.000 0.716 249 A CB 0.533 19.510 19.000 -0.037 0.000 1.223 249 A HN 0.796 nan 8.150 nan 0.000 0.425 250 N N 0.812 119.485 118.700 -0.045 0.000 3.418 250 N HA 0.287 5.027 4.740 0.000 0.000 0.316 250 N C 0.325 175.796 175.510 -0.064 0.000 1.601 250 N CA -0.685 52.342 53.050 -0.039 0.000 0.805 250 N CB 0.305 38.776 38.487 -0.026 0.000 1.873 250 N HN 0.171 nan 8.380 nan 0.000 0.615 251 Q N -0.541 119.228 119.800 -0.052 0.000 2.226 251 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 251 Q C 1.040 176.979 176.000 -0.101 0.000 0.975 251 Q CA 1.470 57.229 55.803 -0.073 0.000 0.866 251 Q CB -0.186 28.529 28.738 -0.038 0.000 0.915 251 Q HN 0.730 nan 8.270 nan 0.000 0.440 252 Q N -0.213 119.541 119.800 -0.078 0.000 2.354 252 Q HA 0.087 4.428 4.340 0.000 0.000 0.203 252 Q C 0.347 176.289 176.000 -0.097 0.000 0.933 252 Q CA 0.517 56.274 55.803 -0.076 0.000 0.901 252 Q CB 0.390 29.103 28.738 -0.043 0.000 1.007 252 Q HN 0.072 nan 8.270 nan 0.000 0.495 253 K N 1.392 121.731 120.400 -0.102 0.000 3.029 253 K HA 0.378 4.698 4.320 0.000 0.000 0.169 253 K C -2.761 173.770 176.600 -0.116 0.000 1.090 253 K CA -1.721 54.507 56.287 -0.098 0.000 0.883 253 K CB 1.800 34.267 32.500 -0.055 0.000 1.080 253 K HN -0.021 nan 8.250 nan 0.000 0.613 254 P HA 0.017 nan 4.420 nan 0.000 0.272 254 P C -1.034 176.250 177.300 -0.027 0.000 1.223 254 P CA -0.618 62.370 63.100 -0.186 0.000 0.784 254 P CB 0.622 32.002 31.700 -0.533 0.000 0.923 255 L N 3.806 125.058 121.223 0.048 0.000 2.296 255 L HA 0.584 4.924 4.340 0.000 0.000 0.286 255 L C -1.313 175.620 176.870 0.105 0.000 1.023 255 L CA -0.560 54.319 54.840 0.066 0.000 0.812 255 L CB 0.869 42.940 42.059 0.021 0.000 1.223 255 L HN 0.137 nan 8.230 nan 0.000 0.421 256 L N 5.314 126.565 121.223 0.047 0.000 2.377 256 L HA 0.808 5.148 4.340 0.000 0.000 0.270 256 L C -0.218 176.503 176.870 -0.248 0.000 0.991 256 L CA -0.047 54.733 54.840 -0.100 0.000 0.851 256 L CB 1.339 43.266 42.059 -0.220 0.000 1.218 256 L HN 0.686 nan 8.230 nan 0.000 0.420 257 G N 5.846 114.465 108.800 -0.301 0.000 2.370 257 G HA2 0.590 4.550 3.960 0.000 0.000 0.317 257 G HA3 0.590 4.550 3.960 0.000 0.000 0.317 257 G C -1.153 173.184 174.900 -0.938 0.000 1.162 257 G CA -0.446 44.259 45.100 -0.659 0.000 0.922 257 G HN 0.541 nan 8.290 nan 0.000 0.454 258 L N 2.998 123.605 121.223 -1.027 0.000 2.366 258 L HA 0.327 4.667 4.340 0.000 0.000 0.266 258 L C -0.080 176.377 176.870 -0.689 0.000 1.010 258 L CA -0.675 53.731 54.840 -0.722 0.000 0.879 258 L CB 1.132 42.852 42.059 -0.566 0.000 1.228 258 L HN 0.542 nan 8.230 nan 0.000 0.439 259 F N 1.511 121.413 119.950 -0.080 0.000 2.765 259 F HA 0.444 4.971 4.527 0.000 0.000 0.302 259 F C 1.155 176.932 175.800 -0.039 0.000 1.111 259 F CA -0.189 57.778 58.000 -0.056 0.000 1.359 259 F CB 0.216 39.187 39.000 -0.048 0.000 1.097 259 F HN 0.460 nan 8.300 nan 0.000 0.577 260 A N -0.797 122.058 122.820 0.058 0.000 2.601 260 A HA 0.434 4.754 4.320 0.000 0.000 0.291 260 A C -0.008 177.589 177.584 0.021 0.000 1.075 260 A CA -0.641 51.425 52.037 0.048 0.000 0.671 260 A CB 0.320 19.359 19.000 0.066 0.000 1.277 260 A HN -0.089 nan 8.150 nan 0.000 0.417 261 D N 0.180 120.597 120.400 0.029 0.000 2.097 261 D HA 0.102 4.742 4.640 0.000 0.000 0.197 261 D C 1.467 177.801 176.300 0.057 0.000 0.984 261 D CA 2.385 56.407 54.000 0.037 0.000 0.826 261 D CB 0.016 40.837 40.800 0.036 0.000 0.973 261 D HN 0.690 nan 8.370 nan 0.000 0.460 262 G N -0.521 108.313 108.800 0.056 0.000 3.434 262 G HA2 0.199 4.159 3.960 0.000 0.000 0.197 262 G HA3 0.199 4.159 3.960 0.000 0.000 0.197 262 G C -0.146 174.789 174.900 0.057 0.000 1.559 262 G CA -0.437 44.705 45.100 0.069 0.000 0.852 262 G HN 0.122 nan 8.290 nan 0.000 0.682 263 N N 0.043 118.769 118.700 0.044 0.000 2.513 263 N HA 0.404 5.144 4.740 0.000 0.000 0.274 263 N C 0.025 175.552 175.510 0.027 0.000 1.189 263 N CA -0.178 52.887 53.050 0.025 0.000 0.975 263 N CB 1.137 39.624 38.487 0.001 0.000 1.157 263 N HN 0.231 nan 8.380 nan 0.000 0.465 264 M N 2.282 121.898 119.600 0.027 0.000 2.243 264 M HA 0.174 4.654 4.480 0.000 0.000 0.341 264 M C -1.887 174.417 176.300 0.006 0.000 1.130 264 M CA -1.345 53.973 55.300 0.028 0.000 1.162 264 M CB 0.311 32.929 32.600 0.031 0.000 1.497 264 M HN 0.346 nan 8.290 nan 0.000 0.456 265 P HA 0.081 nan 4.420 nan 0.000 0.268 265 P C -0.694 176.600 177.300 -0.009 0.000 1.205 265 P CA -0.363 62.740 63.100 0.004 0.000 0.771 265 P CB 0.162 31.870 31.700 0.012 0.000 0.858 266 V N 1.686 121.595 119.914 -0.009 0.000 2.881 266 V HA 0.214 4.334 4.120 0.000 0.000 0.303 266 V C 1.783 177.879 176.094 0.003 0.000 1.070 266 V CA -0.298 61.987 62.300 -0.026 0.000 1.074 266 V CB 0.373 32.179 31.823 -0.029 0.000 1.012 266 V HN 0.455 nan 8.190 nan 0.000 0.482 267 R N 1.478 121.961 120.500 -0.028 0.000 2.062 267 R HA 0.030 4.370 4.340 0.000 0.000 0.231 267 R C 0.047 176.528 176.300 0.302 0.000 1.136 267 R CA 1.538 57.673 56.100 0.058 0.000 0.948 267 R CB -0.008 30.238 30.300 -0.090 0.000 0.845 267 R HN 0.729 nan 8.270 nan 0.000 0.430 268 W N 0.270 121.554 121.300 -0.028 0.000 2.578 268 W HA 0.439 5.099 4.660 0.000 0.000 0.346 268 W C -0.345 176.156 176.519 -0.030 0.000 1.075 268 W CA -1.332 55.997 57.345 -0.027 0.000 1.233 268 W CB 0.355 29.790 29.460 -0.041 0.000 1.358 268 W HN -0.111 nan 8.180 nan 0.000 0.574 269 L N 1.575 122.927 121.223 0.215 0.000 2.333 269 L HA 0.982 5.322 4.340 0.000 0.000 0.269 269 L C -0.051 176.868 176.870 0.082 0.000 1.010 269 L CA -0.280 54.625 54.840 0.108 0.000 0.818 269 L CB 1.918 44.014 42.059 0.062 0.000 1.306 269 L HN 0.509 nan 8.230 nan 0.000 0.430 270 G N 2.504 111.338 108.800 0.056 0.000 2.489 270 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 270 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 270 G C -3.302 171.616 174.900 0.029 0.000 1.487 270 G CA -0.773 44.351 45.100 0.041 0.000 0.795 270 G HN 0.496 nan 8.290 nan 0.000 0.513 271 P HA 0.340 nan 4.420 nan 0.000 0.276 271 P C -0.349 176.959 177.300 0.012 0.000 1.261 271 P CA -0.579 62.532 63.100 0.020 0.000 0.800 271 P CB 0.807 32.522 31.700 0.025 0.000 1.066 272 K N 0.838 121.238 120.400 -0.000 0.000 2.237 272 K HA 0.493 4.813 4.320 0.000 0.000 0.270 272 K C -0.102 176.497 176.600 -0.003 0.000 1.015 272 K CA -0.581 55.690 56.287 -0.027 0.000 0.949 272 K CB 0.337 32.816 32.500 -0.034 0.000 0.976 272 K HN 0.538 nan 8.250 nan 0.000 0.472 273 A N 2.199 125.009 122.820 -0.017 0.000 2.466 273 A HA 0.230 4.550 4.320 0.000 0.000 0.238 273 A C 0.021 177.644 177.584 0.064 0.000 1.074 273 A CA 0.274 52.350 52.037 0.066 0.000 0.774 273 A CB 0.054 19.149 19.000 0.157 0.000 1.015 273 A HN 0.870 nan 8.150 nan 0.000 0.498 274 T N -1.734 112.879 114.554 0.098 0.000 2.838 274 T HA 0.486 4.836 4.350 0.000 0.000 0.292 274 T C -0.637 174.151 174.700 0.147 0.000 1.113 274 T CA -0.547 61.618 62.100 0.109 0.000 1.008 274 T CB 0.699 69.621 68.868 0.090 0.000 1.259 274 T HN 0.724 nan 8.240 nan 0.000 0.520 275 Y N 1.905 122.213 120.300 0.013 0.000 2.569 275 Y HA 0.174 4.724 4.550 0.000 0.000 0.332 275 Y C 1.233 177.142 175.900 0.015 0.000 1.120 275 Y CA 0.480 58.552 58.100 -0.048 0.000 1.416 275 Y CB -1.046 37.337 38.460 -0.128 0.000 1.210 275 Y HN 1.013 nan 8.280 nan 0.000 0.528 276 H N 2.083 120.886 119.070 -0.446 0.000 2.862 276 H HA -0.214 4.342 4.556 0.000 0.000 0.290 276 H C 1.447 176.690 175.328 -0.142 0.000 1.211 276 H CA 0.045 55.871 56.048 -0.371 0.000 1.140 276 H CB -1.028 28.423 29.762 -0.520 0.000 1.341 276 H HN 0.959 nan 8.280 nan 0.000 0.392 277 G N 1.028 109.861 108.800 0.054 0.000 2.443 277 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 277 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 277 G C 1.627 176.553 174.900 0.044 0.000 1.131 277 G CA 0.822 45.957 45.100 0.058 0.000 0.775 277 G HN 0.674 nan 8.290 nan 0.000 0.547 278 N N 0.536 119.258 118.700 0.037 0.000 2.494 278 N HA 0.037 4.777 4.740 0.000 0.000 0.182 278 N C 1.802 177.310 175.510 -0.003 0.000 1.076 278 N CA 0.553 53.617 53.050 0.023 0.000 0.908 278 N CB -0.035 38.466 38.487 0.023 0.000 0.967 278 N HN 0.430 nan 8.380 nan 0.000 0.449 279 I N 0.346 120.903 120.570 -0.022 0.000 2.947 279 I HA -0.010 4.160 4.170 0.000 0.000 0.263 279 I C 1.002 177.101 176.117 -0.031 0.000 1.130 279 I CA 0.507 61.774 61.300 -0.054 0.000 1.448 279 I CB 0.088 38.002 38.000 -0.144 0.000 1.222 279 I HN -0.163 nan 8.210 nan 0.000 0.453 280 D N 1.037 121.432 120.400 -0.008 0.000 2.289 280 D HA 0.057 4.697 4.640 0.000 0.000 0.207 280 D C 0.445 176.755 176.300 0.017 0.000 0.966 280 D CA 0.891 54.896 54.000 0.009 0.000 0.868 280 D CB 0.202 41.022 40.800 0.033 0.000 0.943 280 D HN 0.211 nan 8.370 nan 0.000 0.514 281 K N 1.213 121.626 120.400 0.022 0.000 2.259 281 K HA 0.381 4.701 4.320 0.000 0.000 0.249 281 K C -2.398 174.216 176.600 0.023 0.000 0.942 281 K CA -1.755 54.547 56.287 0.025 0.000 0.816 281 K CB 2.175 34.696 32.500 0.035 0.000 1.155 281 K HN -0.093 nan 8.250 nan 0.000 0.428 282 P HA 0.032 nan 4.420 nan 0.000 0.273 282 P C -0.742 176.575 177.300 0.029 0.000 1.250 282 P CA -0.394 62.718 63.100 0.020 0.000 0.793 282 P CB 0.446 32.155 31.700 0.016 0.000 1.011 283 A N 0.524 123.362 122.820 0.030 0.000 2.445 283 A HA 0.398 4.718 4.320 0.000 0.000 0.242 283 A C 0.408 178.023 177.584 0.051 0.000 1.075 283 A CA -0.272 51.792 52.037 0.045 0.000 0.777 283 A CB -0.214 18.811 19.000 0.040 0.000 1.013 283 A HN 0.474 nan 8.150 nan 0.000 0.493 284 V N 0.153 120.111 119.914 0.074 0.000 2.881 284 V HA 0.902 5.022 4.120 0.000 0.000 0.316 284 V C -0.186 175.974 176.094 0.110 0.000 1.070 284 V CA -0.282 62.062 62.300 0.073 0.000 0.976 284 V CB 1.911 33.772 31.823 0.063 0.000 1.038 284 V HN 0.842 nan 8.190 nan 0.000 0.446 285 T N 3.116 117.719 114.554 0.081 0.000 2.841 285 T HA 0.450 4.800 4.350 0.000 0.000 0.285 285 T C -0.256 174.469 174.700 0.042 0.000 0.991 285 T CA -0.237 61.925 62.100 0.104 0.000 0.966 285 T CB 0.819 69.703 68.868 0.027 0.000 0.962 285 T HN 1.060 nan 8.240 nan 0.000 0.438 286 c N 3.485 122.108 118.600 0.037 0.000 2.657 286 c HA 0.697 5.267 4.570 0.000 0.000 0.404 286 c C 1.362 175.289 174.090 -0.271 0.000 1.291 286 c CA -0.629 55.624 56.329 -0.126 0.000 2.218 286 c CB -0.456 41.924 42.510 -0.216 0.000 2.687 286 c HN 1.026 nan 8.230 nan 0.000 0.634 287 T N -0.558 113.857 114.554 -0.232 0.000 2.901 287 T HA 0.609 4.959 4.350 0.000 0.000 0.293 287 T C -3.217 171.360 174.700 -0.205 0.000 1.084 287 T CA -1.800 60.161 62.100 -0.233 0.000 1.008 287 T CB 1.489 70.294 68.868 -0.105 0.000 1.170 287 T HN 0.334 nan 8.240 nan 0.000 0.509 288 P HA 0.257 nan 4.420 nan 0.000 0.271 288 P C -0.597 176.733 177.300 0.050 0.000 1.218 288 P CA -0.439 62.660 63.100 -0.001 0.000 0.780 288 P CB 0.277 31.978 31.700 0.000 0.000 0.901 289 N N 3.905 122.671 118.700 0.110 0.000 2.416 289 N HA 0.038 4.778 4.740 0.000 0.000 0.265 289 N C -1.291 174.247 175.510 0.047 0.000 1.195 289 N CA -1.878 51.218 53.050 0.077 0.000 0.943 289 N CB 0.009 38.548 38.487 0.086 0.000 1.115 289 N HN 0.251 nan 8.380 nan 0.000 0.481 290 P HA -0.104 nan 4.420 nan 0.000 0.223 290 P C 0.320 177.631 177.300 0.019 0.000 1.151 290 P CA 0.987 64.099 63.100 0.019 0.000 0.787 290 P CB 0.520 32.228 31.700 0.013 0.000 0.788 291 Q N -0.379 119.434 119.800 0.022 0.000 2.389 291 Q HA 0.010 4.350 4.340 0.000 0.000 0.204 291 Q C 1.273 177.285 176.000 0.020 0.000 0.944 291 Q CA 0.291 56.106 55.803 0.019 0.000 0.908 291 Q CB -0.324 28.425 28.738 0.019 0.000 1.002 291 Q HN 0.348 nan 8.270 nan 0.000 0.493 292 R N 2.206 122.720 120.500 0.023 0.000 2.370 292 R HA 0.070 4.410 4.340 0.000 0.000 0.309 292 R C -0.186 176.123 176.300 0.014 0.000 1.059 292 R CA -0.041 56.071 56.100 0.020 0.000 0.981 292 R CB 0.305 30.620 30.300 0.025 0.000 0.972 292 R HN 0.075 nan 8.270 nan 0.000 0.437 293 N N 2.762 121.469 118.700 0.011 0.000 2.518 293 N HA -0.053 4.687 4.740 0.000 0.000 0.266 293 N C -0.179 175.331 175.510 0.000 0.000 1.196 293 N CA -0.039 53.016 53.050 0.008 0.000 0.947 293 N CB 0.890 39.384 38.487 0.012 0.000 1.098 293 N HN 0.627 nan 8.380 nan 0.000 0.450 294 D N 0.362 120.761 120.400 -0.001 0.000 2.348 294 D HA -0.085 4.555 4.640 0.000 0.000 0.216 294 D C 1.485 177.774 176.300 -0.019 0.000 0.970 294 D CA 0.788 54.782 54.000 -0.009 0.000 0.889 294 D CB 0.142 40.938 40.800 -0.006 0.000 0.912 294 D HN 0.508 nan 8.370 nan 0.000 0.524 295 S N -0.173 115.521 115.700 -0.011 0.000 2.522 295 S HA 0.005 4.475 4.470 0.000 0.000 0.227 295 S C 1.070 175.655 174.600 -0.025 0.000 0.986 295 S CA -0.191 58.004 58.200 -0.010 0.000 0.929 295 S CB -0.045 63.161 63.200 0.010 0.000 0.769 295 S HN -0.079 nan 8.310 nan 0.000 0.529 296 V N 5.483 125.376 119.914 -0.034 0.000 2.427 296 V HA 0.295 4.415 4.120 0.000 0.000 0.268 296 V C -1.843 174.150 176.094 -0.168 0.000 1.046 296 V CA -2.021 60.236 62.300 -0.072 0.000 0.970 296 V CB 0.368 32.173 31.823 -0.029 0.000 1.001 296 V HN 0.325 nan 8.190 nan 0.000 0.476 297 P HA 0.149 nan 4.420 nan 0.000 0.270 297 P C 0.009 177.150 177.300 -0.265 0.000 1.223 297 P CA -0.032 62.858 63.100 -0.351 0.000 0.785 297 P CB 0.606 31.951 31.700 -0.591 0.000 0.923 298 T N -1.016 113.424 114.554 -0.190 0.000 2.881 298 T HA 0.167 4.517 4.350 0.000 0.000 0.278 298 T C 1.202 175.809 174.700 -0.155 0.000 0.982 298 T CA -0.754 61.260 62.100 -0.143 0.000 0.989 298 T CB 0.431 69.239 68.868 -0.100 0.000 1.058 298 T HN 0.176 nan 8.240 nan 0.000 0.529 299 L N 1.081 122.227 121.223 -0.128 0.000 2.131 299 L HA 0.149 4.489 4.340 0.000 0.000 0.210 299 L C 2.657 179.459 176.870 -0.114 0.000 1.092 299 L CA 2.200 56.969 54.840 -0.118 0.000 0.759 299 L CB -1.465 40.528 42.059 -0.109 0.000 0.903 299 L HN 0.925 nan 8.230 nan 0.000 0.435 300 A N -1.334 121.421 122.820 -0.108 0.000 1.929 300 A HA -0.196 4.124 4.320 0.000 0.000 0.216 300 A C 2.158 179.684 177.584 -0.096 0.000 1.176 300 A CA 1.457 53.437 52.037 -0.095 0.000 0.628 300 A CB -0.422 18.529 19.000 -0.080 0.000 0.816 300 A HN 0.626 nan 8.150 nan 0.000 0.444 301 Q N -0.859 118.875 119.800 -0.110 0.000 2.119 301 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 301 Q C 2.172 178.094 176.000 -0.130 0.000 0.972 301 Q CA 1.562 57.296 55.803 -0.116 0.000 0.847 301 Q CB -0.270 28.388 28.738 -0.134 0.000 0.903 301 Q HN 0.694 nan 8.270 nan 0.000 0.433 302 M N -0.195 119.314 119.600 -0.152 0.000 2.099 302 M HA -0.123 4.357 4.480 0.000 0.000 0.262 302 M C 2.185 178.422 176.300 -0.106 0.000 1.067 302 M CA 1.347 56.567 55.300 -0.132 0.000 1.124 302 M CB -0.363 32.160 32.600 -0.128 0.000 1.353 302 M HN 0.158 nan 8.290 nan 0.000 0.410 303 T N 0.040 114.529 114.554 -0.108 0.000 2.720 303 T HA -0.199 4.151 4.350 0.000 0.000 0.268 303 T C 1.339 175.960 174.700 -0.132 0.000 1.037 303 T CA 1.951 63.983 62.100 -0.114 0.000 1.144 303 T CB -0.448 68.358 68.868 -0.103 0.000 0.864 303 T HN 0.394 nan 8.240 nan 0.000 0.444 304 D N 0.530 120.863 120.400 -0.111 0.000 2.097 304 D HA -0.099 4.541 4.640 0.000 0.000 0.195 304 D C 2.168 178.395 176.300 -0.122 0.000 0.989 304 D CA 1.076 55.014 54.000 -0.104 0.000 0.827 304 D CB -0.093 40.664 40.800 -0.071 0.000 0.966 304 D HN 0.106 nan 8.370 nan 0.000 0.456 305 K N 0.347 120.682 120.400 -0.109 0.000 2.057 305 K HA 0.028 4.348 4.320 0.000 0.000 0.207 305 K C 1.812 178.329 176.600 -0.139 0.000 1.049 305 K CA 1.447 57.674 56.287 -0.101 0.000 0.931 305 K CB -0.718 31.738 32.500 -0.073 0.000 0.714 305 K HN 0.126 nan 8.250 nan 0.000 0.440 306 A N 0.867 123.592 122.820 -0.158 0.000 1.865 306 A HA -0.139 4.181 4.320 0.000 0.000 0.217 306 A C 2.284 179.650 177.584 -0.363 0.000 1.191 306 A CA 1.854 53.764 52.037 -0.211 0.000 0.623 306 A CB -0.770 18.119 19.000 -0.184 0.000 0.826 306 A HN 0.349 nan 8.150 nan 0.000 0.444 307 I N -0.469 119.860 120.570 -0.401 0.000 2.264 307 I HA -0.279 3.891 4.170 0.000 0.000 0.248 307 I C 2.624 178.436 176.117 -0.507 0.000 1.111 307 I CA 1.867 62.792 61.300 -0.624 0.000 1.382 307 I CB -0.356 37.310 38.000 -0.556 0.000 1.060 307 I HN 0.604 nan 8.210 nan 0.000 0.418 308 E N 1.492 121.523 120.200 -0.281 0.000 2.047 308 E HA -0.211 4.139 4.350 0.000 0.000 0.191 308 E C 2.381 178.885 176.600 -0.160 0.000 0.987 308 E CA 1.189 57.492 56.400 -0.161 0.000 0.799 308 E CB -0.000 29.644 29.700 -0.092 0.000 0.752 308 E HN 0.465 nan 8.360 nan 0.000 0.449 309 L N 0.322 121.438 121.223 -0.178 0.000 2.027 309 L HA -0.179 4.161 4.340 0.000 0.000 0.206 309 L C 2.615 179.375 176.870 -0.182 0.000 1.074 309 L CA 0.403 55.158 54.840 -0.142 0.000 0.745 309 L CB -0.391 41.597 42.059 -0.117 0.000 0.898 309 L HN 0.216 nan 8.230 nan 0.000 0.433 310 L N 0.136 121.160 121.223 -0.332 0.000 2.046 310 L HA -0.179 4.161 4.340 0.000 0.000 0.208 310 L C 2.844 179.525 176.870 -0.315 0.000 1.077 310 L CA 2.072 56.657 54.840 -0.425 0.000 0.747 310 L CB -1.163 40.359 42.059 -0.894 0.000 0.896 310 L HN 0.366 nan 8.230 nan 0.000 0.432 311 S N -1.484 113.997 115.700 -0.364 0.000 2.537 311 S HA -0.166 4.304 4.470 0.000 0.000 0.240 311 S C 1.723 176.390 174.600 0.112 0.000 0.981 311 S CA 0.628 58.867 58.200 0.066 0.000 0.948 311 S CB -0.529 62.776 63.200 0.175 0.000 0.759 311 S HN 0.434 nan 8.310 nan 0.000 0.531 312 K N 1.324 121.739 120.400 0.025 0.000 2.365 312 K HA 0.094 4.414 4.320 0.000 0.000 0.199 312 K C 0.628 177.265 176.600 0.062 0.000 1.045 312 K CA 0.155 56.466 56.287 0.040 0.000 0.962 312 K CB -0.146 32.357 32.500 0.006 0.000 0.759 312 K HN 0.353 nan 8.250 nan 0.000 0.469 313 N N 1.938 120.688 118.700 0.084 0.000 2.430 313 N HA -0.052 4.688 4.740 0.000 0.000 0.265 313 N C 0.599 176.181 175.510 0.119 0.000 1.100 313 N CA 0.324 53.431 53.050 0.096 0.000 0.961 313 N CB 1.088 39.642 38.487 0.111 0.000 1.075 313 N HN 0.032 nan 8.380 nan 0.000 0.478 314 E N 3.587 123.838 120.200 0.085 0.000 2.097 314 E HA -0.200 4.150 4.350 0.000 0.000 0.196 314 E C 0.998 177.643 176.600 0.075 0.000 1.000 314 E CA 1.493 57.938 56.400 0.075 0.000 0.804 314 E CB 0.225 29.956 29.700 0.053 0.000 0.740 314 E HN 0.640 nan 8.360 nan 0.000 0.454 315 K N -0.530 119.913 120.400 0.072 0.000 2.103 315 K HA 0.015 4.335 4.320 0.000 0.000 0.204 315 K C 1.145 177.785 176.600 0.065 0.000 1.052 315 K CA 0.861 57.184 56.287 0.060 0.000 0.945 315 K CB 0.222 32.753 32.500 0.052 0.000 0.722 315 K HN 0.173 nan 8.250 nan 0.000 0.443 316 G N 0.304 109.168 108.800 0.107 0.000 2.369 316 G HA2 0.219 4.179 3.960 0.000 0.000 0.295 316 G HA3 0.219 4.179 3.960 0.000 0.000 0.295 316 G C -1.755 173.266 174.900 0.201 0.000 1.298 316 G CA -0.750 44.405 45.100 0.092 0.000 0.940 316 G HN 0.159 nan 8.290 nan 0.000 0.536 317 F N -1.917 118.076 119.950 0.072 0.000 2.668 317 F HA 0.869 5.396 4.527 0.000 0.000 0.309 317 F C -1.562 174.305 175.800 0.111 0.000 1.117 317 F CA -2.103 55.940 58.000 0.072 0.000 0.951 317 F CB 1.660 40.667 39.000 0.012 0.000 1.323 317 F HN 0.888 nan 8.300 nan 0.000 0.451 318 F N 4.016 124.129 119.950 0.271 0.000 2.507 318 F HA 0.825 5.352 4.527 0.000 0.000 0.325 318 F C -2.140 173.813 175.800 0.256 0.000 1.116 318 F CA -1.224 56.873 58.000 0.161 0.000 0.930 318 F CB 1.828 40.873 39.000 0.074 0.000 1.146 318 F HN 0.754 nan 8.300 nan 0.000 0.447 319 L N 5.967 126.780 121.223 -0.683 0.000 2.438 319 L HA 0.503 4.843 4.340 0.000 0.000 0.270 319 L C -1.593 174.869 176.870 -0.680 0.000 0.972 319 L CA -0.253 54.306 54.840 -0.468 0.000 0.831 319 L CB 2.043 44.042 42.059 -0.099 0.000 1.273 319 L HN 0.782 nan 8.230 nan 0.000 0.405 320 Q N 3.552 123.103 119.800 -0.416 0.000 2.312 320 Q HA 0.783 5.123 4.340 0.000 0.000 0.263 320 Q C -1.916 174.034 176.000 -0.084 0.000 0.995 320 Q CA -0.765 54.915 55.803 -0.204 0.000 0.853 320 Q CB 2.083 30.864 28.738 0.073 0.000 1.300 320 Q HN 0.645 nan 8.270 nan 0.000 0.448 321 V N 3.500 123.365 119.914 -0.082 0.000 2.588 321 V HA 0.454 4.575 4.120 0.000 0.000 0.304 321 V C -0.857 175.213 176.094 -0.041 0.000 1.042 321 V CA -0.708 61.557 62.300 -0.059 0.000 0.877 321 V CB 1.723 33.493 31.823 -0.088 0.000 0.996 321 V HN 0.860 nan 8.190 nan 0.000 0.425 322 E N 2.836 123.031 120.200 -0.008 0.000 2.234 322 E HA 0.646 4.996 4.350 0.000 0.000 0.266 322 E C -0.238 176.349 176.600 -0.022 0.000 0.877 322 E CA -0.687 55.716 56.400 0.004 0.000 0.758 322 E CB 2.105 31.858 29.700 0.088 0.000 1.170 322 E HN 0.832 nan 8.360 nan 0.000 0.415 323 G N 2.840 111.608 108.800 -0.053 0.000 2.922 323 G HA2 0.436 4.396 3.960 0.000 0.000 0.335 323 G HA3 0.436 4.396 3.960 0.000 0.000 0.335 323 G C 0.531 175.396 174.900 -0.058 0.000 1.016 323 G CA 0.164 45.217 45.100 -0.078 0.000 1.306 323 G HN 0.586 nan 8.290 nan 0.000 0.465 324 A N 1.948 124.744 122.820 -0.040 0.000 1.930 324 A HA 0.029 4.349 4.320 0.000 0.000 0.217 324 A C 2.405 179.956 177.584 -0.055 0.000 1.175 324 A CA 1.747 53.759 52.037 -0.042 0.000 0.627 324 A CB -0.090 18.848 19.000 -0.103 0.000 0.815 324 A HN 0.496 nan 8.150 nan 0.000 0.443 325 S N -0.164 115.495 115.700 -0.069 0.000 2.607 325 S HA 0.066 4.536 4.470 0.000 0.000 0.224 325 S C 1.481 176.038 174.600 -0.073 0.000 0.969 325 S CA 0.481 58.644 58.200 -0.061 0.000 0.927 325 S CB -0.486 62.674 63.200 -0.066 0.000 0.772 325 S HN 0.550 nan 8.310 nan 0.000 0.533 326 I N 1.595 122.110 120.570 -0.092 0.000 2.226 326 I HA -0.227 3.943 4.170 0.000 0.000 0.245 326 I C 2.380 178.430 176.117 -0.112 0.000 1.100 326 I CA 1.534 62.764 61.300 -0.117 0.000 1.374 326 I CB -0.347 37.577 38.000 -0.128 0.000 1.057 326 I HN 0.266 nan 8.210 nan 0.000 0.413 327 D N 1.090 121.464 120.400 -0.044 0.000 2.084 327 D HA -0.193 4.447 4.640 0.000 0.000 0.196 327 D C 2.183 178.538 176.300 0.092 0.000 0.985 327 D CA 1.405 55.426 54.000 0.036 0.000 0.826 327 D CB 0.120 41.054 40.800 0.222 0.000 0.978 327 D HN 0.070 nan 8.370 nan 0.000 0.456 328 K N -0.108 120.382 120.400 0.150 0.000 2.063 328 K HA -0.159 4.161 4.320 0.000 0.000 0.208 328 K C 2.172 178.827 176.600 0.092 0.000 1.048 328 K CA 0.957 57.359 56.287 0.192 0.000 0.928 328 K CB -0.311 32.236 32.500 0.078 0.000 0.713 328 K HN 0.358 nan 8.250 nan 0.000 0.442 329 Q N 0.623 120.415 119.800 -0.013 0.000 2.230 329 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 329 Q C 1.750 177.683 176.000 -0.112 0.000 0.963 329 Q CA 0.956 56.725 55.803 -0.057 0.000 0.866 329 Q CB -0.430 28.268 28.738 -0.067 0.000 0.931 329 Q HN 0.460 nan 8.270 nan 0.000 0.452 330 N N -0.456 118.129 118.700 -0.192 0.000 2.106 330 N HA -0.152 4.588 4.740 0.000 0.000 0.188 330 N C 1.740 177.108 175.510 -0.236 0.000 1.029 330 N CA 0.565 53.431 53.050 -0.307 0.000 0.848 330 N CB 0.136 38.099 38.487 -0.872 0.000 1.007 330 N HN 0.240 nan 8.380 nan 0.000 0.423 331 H N -0.014 119.030 119.070 -0.044 0.000 2.352 331 H HA -0.068 4.488 4.556 0.000 0.000 0.299 331 H C 1.674 176.993 175.328 -0.015 0.000 1.097 331 H CA 1.512 57.640 56.048 0.133 0.000 1.311 331 H CB -0.335 29.535 29.762 0.180 0.000 1.377 331 H HN 0.338 nan 8.280 nan 0.000 0.504 332 A N 0.375 123.222 122.820 0.044 0.000 2.235 332 A HA 0.339 4.659 4.320 0.000 0.000 0.208 332 A C 1.512 178.960 177.584 -0.226 0.000 1.172 332 A CA 0.884 52.888 52.037 -0.056 0.000 0.786 332 A CB -0.364 18.617 19.000 -0.031 0.000 0.804 332 A HN 0.475 nan 8.150 nan 0.000 0.479 333 A N -0.836 121.693 122.820 -0.485 0.000 2.739 333 A HA -0.225 4.095 4.320 0.000 0.000 0.296 333 A C 0.108 177.299 177.584 -0.654 0.000 1.488 333 A CA 1.087 52.426 52.037 -1.163 0.000 0.746 333 A CB -2.529 15.948 19.000 -0.872 0.000 1.047 333 A HN 0.730 nan 8.150 nan 0.000 0.477 334 N N -0.511 117.981 118.700 -0.346 0.000 2.696 334 N HA 0.538 5.278 4.740 0.000 0.000 0.246 334 N C -1.625 173.874 175.510 -0.017 0.000 1.057 334 N CA -1.954 51.022 53.050 -0.122 0.000 0.867 334 N CB 1.209 39.651 38.487 -0.075 0.000 1.141 334 N HN 0.066 nan 8.380 nan 0.000 0.517 335 P HA -0.189 nan 4.420 nan 0.000 0.214 335 P C 0.847 178.156 177.300 0.015 0.000 1.163 335 P CA 1.084 64.251 63.100 0.112 0.000 0.889 335 P CB 0.251 32.030 31.700 0.133 0.000 0.790 336 c N -1.263 117.349 118.600 0.020 0.000 2.425 336 c HA -0.034 4.536 4.570 0.000 0.000 0.277 336 c C 2.920 177.061 174.090 0.085 0.000 1.280 336 c CA 1.485 57.860 56.329 0.076 0.000 1.744 336 c CB -2.017 40.559 42.510 0.109 0.000 1.989 336 c HN 0.331 nan 8.230 nan 0.000 0.491 337 G N -0.764 108.051 108.800 0.023 0.000 2.404 337 G HA2 -0.247 3.713 3.960 0.000 0.000 0.215 337 G HA3 -0.247 3.713 3.960 0.000 0.000 0.215 337 G C 1.560 176.395 174.900 -0.108 0.000 1.174 337 G CA 0.819 45.903 45.100 -0.026 0.000 0.780 337 G HN 0.650 nan 8.290 nan 0.000 0.537 338 Q N -0.031 119.717 119.800 -0.086 0.000 2.030 338 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 338 Q C 2.577 178.473 176.000 -0.173 0.000 0.986 338 Q CA 1.390 57.127 55.803 -0.110 0.000 0.843 338 Q CB -0.235 28.474 28.738 -0.047 0.000 0.904 338 Q HN 0.549 nan 8.270 nan 0.000 0.420 339 I N 0.343 120.808 120.570 -0.176 0.000 2.226 339 I HA -0.181 3.989 4.170 0.000 0.000 0.245 339 I C 2.391 178.160 176.117 -0.579 0.000 1.100 339 I CA 1.059 62.212 61.300 -0.245 0.000 1.374 339 I CB -0.643 37.261 38.000 -0.161 0.000 1.057 339 I HN 0.368 nan 8.210 nan 0.000 0.413 340 G N 0.454 108.720 108.800 -0.890 0.000 2.432 340 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 340 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 340 G C 1.533 175.953 174.900 -0.799 0.000 1.135 340 G CA 0.538 44.701 45.100 -1.562 0.000 0.767 340 G HN 0.290 nan 8.290 nan 0.000 0.550 341 E N 0.438 120.354 120.200 -0.473 0.000 2.208 341 E HA -0.039 4.311 4.350 0.000 0.000 0.193 341 E C 2.676 179.094 176.600 -0.303 0.000 0.988 341 E CA 0.987 57.197 56.400 -0.317 0.000 0.828 341 E CB -0.487 29.085 29.700 -0.214 0.000 0.763 341 E HN 0.367 nan 8.360 nan 0.000 0.478 342 T N 0.805 115.165 114.554 -0.324 0.000 2.857 342 T HA -0.043 4.307 4.350 0.000 0.000 0.266 342 T C 2.161 176.618 174.700 -0.406 0.000 1.048 342 T CA 0.714 62.620 62.100 -0.323 0.000 1.139 342 T CB -0.120 68.596 68.868 -0.253 0.000 0.874 342 T HN -0.037 nan 8.240 nan 0.000 0.455 343 V N 1.987 121.674 119.914 -0.378 0.000 2.427 343 V HA -0.171 3.949 4.120 0.000 0.000 0.248 343 V C 2.419 178.360 176.094 -0.255 0.000 1.051 343 V CA 1.947 64.082 62.300 -0.275 0.000 1.048 343 V CB -0.574 31.093 31.823 -0.260 0.000 0.666 343 V HN 0.484 nan 8.190 nan 0.000 0.456 344 D N -0.182 120.045 120.400 -0.289 0.000 2.097 344 D HA -0.198 4.442 4.640 0.000 0.000 0.195 344 D C 1.972 178.152 176.300 -0.200 0.000 0.989 344 D CA 1.385 55.257 54.000 -0.215 0.000 0.827 344 D CB -0.149 40.519 40.800 -0.220 0.000 0.966 344 D HN 0.271 nan 8.370 nan 0.000 0.456 345 L N 0.711 121.794 121.223 -0.235 0.000 2.046 345 L HA -0.105 4.235 4.340 0.000 0.000 0.208 345 L C 1.750 178.475 176.870 -0.241 0.000 1.077 345 L CA 2.196 56.903 54.840 -0.222 0.000 0.747 345 L CB -1.095 40.822 42.059 -0.237 0.000 0.896 345 L HN 0.100 nan 8.230 nan 0.000 0.432 346 D N -0.819 119.386 120.400 -0.326 0.000 2.158 346 D HA -0.247 4.393 4.640 0.000 0.000 0.197 346 D C 1.932 178.121 176.300 -0.185 0.000 0.995 346 D CA 1.675 55.480 54.000 -0.326 0.000 0.846 346 D CB -0.018 40.490 40.800 -0.487 0.000 0.941 346 D HN 0.585 nan 8.370 nan 0.000 0.456 347 E N -0.146 119.966 120.200 -0.146 0.000 2.077 347 E HA -0.163 4.187 4.350 0.000 0.000 0.193 347 E C 2.194 178.737 176.600 -0.095 0.000 0.989 347 E CA 0.925 57.268 56.400 -0.095 0.000 0.800 347 E CB -0.189 29.465 29.700 -0.077 0.000 0.746 347 E HN 0.413 nan 8.360 nan 0.000 0.452 348 A N 1.052 123.804 122.820 -0.113 0.000 1.898 348 A HA -0.131 4.189 4.320 0.000 0.000 0.216 348 A C 2.516 180.044 177.584 -0.094 0.000 1.181 348 A CA 1.079 53.055 52.037 -0.102 0.000 0.620 348 A CB -0.636 18.297 19.000 -0.113 0.000 0.819 348 A HN 0.112 nan 8.150 nan 0.000 0.442 349 V N 0.099 119.944 119.914 -0.114 0.000 2.392 349 V HA -0.334 3.787 4.120 0.000 0.000 0.249 349 V C 2.627 178.674 176.094 -0.079 0.000 1.059 349 V CA 2.257 64.496 62.300 -0.102 0.000 1.051 349 V CB -0.947 30.797 31.823 -0.133 0.000 0.658 349 V HN 0.634 nan 8.190 nan 0.000 0.455 350 Q N -0.534 119.217 119.800 -0.081 0.000 2.050 350 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 350 Q C 2.561 178.541 176.000 -0.034 0.000 0.980 350 Q CA 1.223 56.989 55.803 -0.061 0.000 0.840 350 Q CB -0.223 28.480 28.738 -0.058 0.000 0.898 350 Q HN 0.491 nan 8.270 nan 0.000 0.424 351 R N 0.256 120.737 120.500 -0.031 0.000 2.127 351 R HA -0.087 4.253 4.340 0.000 0.000 0.238 351 R C 2.023 178.346 176.300 0.038 0.000 1.134 351 R CA 1.297 57.395 56.100 -0.004 0.000 0.975 351 R CB -0.804 29.479 30.300 -0.029 0.000 0.865 351 R HN 0.275 nan 8.270 nan 0.000 0.447 352 A N 0.752 123.583 122.820 0.018 0.000 1.872 352 A HA -0.079 4.241 4.320 0.000 0.000 0.214 352 A C 2.186 179.842 177.584 0.119 0.000 1.187 352 A CA 0.795 52.872 52.037 0.066 0.000 0.614 352 A CB -0.405 18.604 19.000 0.014 0.000 0.826 352 A HN 0.144 nan 8.150 nan 0.000 0.442 353 L N 0.078 121.314 121.223 0.022 0.000 2.141 353 L HA -0.098 4.242 4.340 0.000 0.000 0.209 353 L C 2.253 179.097 176.870 -0.044 0.000 1.094 353 L CA 1.900 56.705 54.840 -0.059 0.000 0.763 353 L CB -0.573 41.400 42.059 -0.143 0.000 0.908 353 L HN 0.497 nan 8.230 nan 0.000 0.437 354 E N -1.597 118.610 120.200 0.011 0.000 2.072 354 E HA -0.266 4.084 4.350 0.000 0.000 0.191 354 E C 2.020 178.658 176.600 0.062 0.000 0.985 354 E CA 1.448 57.859 56.400 0.019 0.000 0.801 354 E CB -0.283 29.435 29.700 0.031 0.000 0.750 354 E HN 0.447 nan 8.360 nan 0.000 0.452 355 F N 1.516 121.470 119.950 0.006 0.000 2.102 355 F HA -0.172 4.355 4.527 0.000 0.000 0.298 355 F C 2.196 178.034 175.800 0.064 0.000 1.105 355 F CA 1.485 59.511 58.000 0.043 0.000 1.239 355 F CB -0.372 38.670 39.000 0.069 0.000 0.991 355 F HN -0.037 nan 8.300 nan 0.000 0.474 356 A N 0.682 123.591 122.820 0.148 0.000 1.908 356 A HA -0.235 4.085 4.320 0.000 0.000 0.218 356 A C 2.255 179.881 177.584 0.069 0.000 1.181 356 A CA 2.058 54.169 52.037 0.123 0.000 0.627 356 A CB -0.753 18.426 19.000 0.299 0.000 0.818 356 A HN 0.501 nan 8.150 nan 0.000 0.445 357 K N -0.522 119.892 120.400 0.022 0.000 2.097 357 K HA -0.128 4.192 4.320 0.000 0.000 0.205 357 K C 2.203 178.787 176.600 -0.026 0.000 1.050 357 K CA 1.281 57.589 56.287 0.035 0.000 0.938 357 K CB -0.129 32.337 32.500 -0.058 0.000 0.718 357 K HN 0.456 nan 8.250 nan 0.000 0.442 358 K N 1.491 121.824 120.400 -0.112 0.000 2.007 358 K HA -0.151 4.169 4.320 0.000 0.000 0.206 358 K C 2.060 178.541 176.600 -0.198 0.000 1.047 358 K CA 1.155 57.358 56.287 -0.141 0.000 0.937 358 K CB 0.083 32.489 32.500 -0.156 0.000 0.718 358 K HN -0.000 nan 8.250 nan 0.000 0.438 359 E N 0.090 120.060 120.200 -0.383 0.000 2.051 359 E HA -0.159 4.191 4.350 0.000 0.000 0.192 359 E C 1.140 177.641 176.600 -0.165 0.000 0.991 359 E CA 1.685 57.862 56.400 -0.372 0.000 0.799 359 E CB -0.113 29.145 29.700 -0.736 0.000 0.748 359 E HN 0.628 nan 8.360 nan 0.000 0.449 360 G N 0.654 109.391 108.800 -0.105 0.000 2.205 360 G HA2 -0.241 3.720 3.960 0.000 0.000 0.261 360 G HA3 -0.241 3.720 3.960 0.000 0.000 0.261 360 G C 0.568 175.441 174.900 -0.044 0.000 0.980 360 G CA 0.513 45.587 45.100 -0.043 0.000 0.632 360 G HN 0.329 nan 8.290 nan 0.000 0.533 361 N N 0.588 119.263 118.700 -0.041 0.000 2.451 361 N HA 0.203 4.943 4.740 0.000 0.000 0.271 361 N C -0.532 174.965 175.510 -0.022 0.000 1.410 361 N CA 0.253 53.284 53.050 -0.031 0.000 0.884 361 N CB 1.161 39.635 38.487 -0.022 0.000 1.332 361 N HN 0.275 nan 8.380 nan 0.000 0.498 362 T N 1.350 115.906 114.554 0.003 0.000 2.807 362 T HA 0.369 4.719 4.350 0.000 0.000 0.279 362 T C -0.457 174.268 174.700 0.040 0.000 0.993 362 T CA -0.446 61.675 62.100 0.035 0.000 0.970 362 T CB 1.996 70.965 68.868 0.169 0.000 0.950 362 T HN 0.009 nan 8.240 nan 0.000 0.441 363 L N 5.238 126.470 121.223 0.014 0.000 2.272 363 L HA 0.696 5.036 4.340 0.000 0.000 0.289 363 L C -0.997 175.905 176.870 0.053 0.000 1.032 363 L CA -0.348 54.506 54.840 0.023 0.000 0.810 363 L CB 0.810 42.878 42.059 0.015 0.000 1.205 363 L HN 0.415 nan 8.230 nan 0.000 0.422 364 V N 6.893 126.871 119.914 0.108 0.000 2.459 364 V HA 0.540 4.660 4.120 0.000 0.000 0.295 364 V C -0.011 176.112 176.094 0.048 0.000 1.029 364 V CA -0.401 61.951 62.300 0.087 0.000 0.874 364 V CB 1.607 33.515 31.823 0.142 0.000 0.985 364 V HN 0.658 nan 8.190 nan 0.000 0.438 365 I N 4.632 125.193 120.570 -0.014 0.000 2.498 365 I HA 0.595 4.765 4.170 0.000 0.000 0.290 365 I C -0.956 175.100 176.117 -0.102 0.000 1.032 365 I CA -0.819 60.450 61.300 -0.052 0.000 1.073 365 I CB 2.344 40.304 38.000 -0.066 0.000 1.251 365 I HN 0.268 nan 8.210 nan 0.000 0.426 366 V N 4.606 124.450 119.914 -0.116 0.000 2.531 366 V HA 0.751 4.871 4.120 0.000 0.000 0.301 366 V C -0.198 175.782 176.094 -0.190 0.000 1.034 366 V CA -0.243 61.968 62.300 -0.149 0.000 0.865 366 V CB 1.847 33.597 31.823 -0.121 0.000 0.995 366 V HN 0.897 nan 8.190 nan 0.000 0.424 367 T N 2.595 117.011 114.554 -0.229 0.000 2.658 367 T HA 0.806 5.156 4.350 0.000 0.000 0.306 367 T C -1.494 173.073 174.700 -0.222 0.000 1.544 367 T CA 0.411 62.356 62.100 -0.259 0.000 0.991 367 T CB 1.751 70.379 68.868 -0.400 0.000 1.774 367 T HN 1.155 nan 8.240 nan 0.000 0.479 368 A N 0.380 123.101 122.820 -0.166 0.000 2.430 368 A HA 0.696 5.016 4.320 0.000 0.000 0.300 368 A C 0.429 177.998 177.584 -0.026 0.000 1.124 368 A CA 0.061 52.015 52.037 -0.139 0.000 0.766 368 A CB 1.223 20.127 19.000 -0.160 0.000 1.328 368 A HN 0.874 nan 8.150 nan 0.000 0.424 369 D N -0.613 119.749 120.400 -0.063 0.000 2.249 369 D HA 0.127 4.767 4.640 0.000 0.000 0.205 369 D C 0.466 176.714 176.300 -0.088 0.000 0.962 369 D CA 1.860 55.959 54.000 0.165 0.000 0.860 369 D CB -0.308 40.715 40.800 0.373 0.000 0.955 369 D HN 0.821 nan 8.370 nan 0.000 0.505 370 H N -2.897 115.999 119.070 -0.291 0.000 2.917 370 H HA 0.699 5.255 4.556 0.000 0.000 0.299 370 H C -1.210 173.914 175.328 -0.341 0.000 1.418 370 H CA -0.871 54.748 56.048 -0.716 0.000 1.138 370 H CB 0.624 30.100 29.762 -0.476 0.000 1.830 370 H HN 0.065 nan 8.280 nan 0.000 0.514 371 A N 0.186 122.971 122.820 -0.059 0.000 2.249 371 A HA 0.557 4.877 4.320 0.000 0.000 0.281 371 A C -0.434 177.250 177.584 0.166 0.000 1.127 371 A CA -0.066 52.025 52.037 0.089 0.000 0.833 371 A CB 0.408 19.523 19.000 0.192 0.000 1.140 371 A HN 0.773 nan 8.150 nan 0.000 0.502 372 H N -2.695 116.424 119.070 0.082 0.000 3.199 372 H HA 0.611 5.167 4.556 0.000 0.000 0.292 372 H C 1.073 176.459 175.328 0.097 0.000 1.600 372 H CA 0.208 56.311 56.048 0.093 0.000 1.235 372 H CB 1.558 31.328 29.762 0.014 0.000 1.839 372 H HN 0.608 nan 8.280 nan 0.000 0.623 373 A N 0.255 123.366 122.820 0.485 0.000 1.898 373 A HA -0.008 4.312 4.320 0.000 0.000 0.214 373 A C 0.830 178.460 177.584 0.076 0.000 1.183 373 A CA 0.992 53.201 52.037 0.287 0.000 0.622 373 A CB -0.789 18.452 19.000 0.401 0.000 0.824 373 A HN 0.562 nan 8.150 nan 0.000 0.444 374 S N 0.677 116.354 115.700 -0.039 0.000 2.575 374 S HA 0.209 4.679 4.470 0.000 0.000 0.295 374 S C -0.252 174.234 174.600 -0.191 0.000 1.267 374 S CA -0.050 57.946 58.200 -0.340 0.000 1.074 374 S CB 0.062 63.070 63.200 -0.320 0.000 0.829 374 S HN 0.513 nan 8.310 nan 0.000 0.497 375 Q N 2.209 121.869 119.800 -0.234 0.000 2.394 375 Q HA 0.534 4.874 4.340 0.000 0.000 0.273 375 Q C -0.819 175.117 176.000 -0.106 0.000 1.089 375 Q CA -0.716 55.020 55.803 -0.111 0.000 0.812 375 Q CB 2.195 30.895 28.738 -0.063 0.000 1.353 375 Q HN 0.747 nan 8.270 nan 0.000 0.438 376 I N 2.761 123.301 120.570 -0.049 0.000 2.304 376 I HA 0.261 4.431 4.170 0.000 0.000 0.291 376 I C 0.002 176.111 176.117 -0.013 0.000 1.018 376 I CA -0.633 60.653 61.300 -0.024 0.000 1.260 376 I CB 0.781 38.782 38.000 0.001 0.000 1.390 376 I HN 0.316 nan 8.210 nan 0.000 0.475 377 V N 3.184 123.092 119.914 -0.009 0.000 3.113 377 V HA 0.846 4.966 4.120 0.000 0.000 0.316 377 V C 0.348 176.446 176.094 0.006 0.000 1.125 377 V CA -1.104 61.195 62.300 -0.000 0.000 1.026 377 V CB 1.526 33.350 31.823 0.001 0.000 1.080 377 V HN 0.723 nan 8.190 nan 0.000 0.444 378 A N 1.515 124.339 122.820 0.006 0.000 2.483 378 A HA 0.486 4.806 4.320 0.000 0.000 0.238 378 A C -1.244 176.343 177.584 0.005 0.000 1.070 378 A CA -0.516 51.524 52.037 0.005 0.000 0.770 378 A CB -0.499 18.503 19.000 0.003 0.000 1.008 378 A HN 0.849 nan 8.150 nan 0.000 0.497 379 P HA -0.179 nan 4.420 nan 0.000 0.217 379 P C 0.626 177.922 177.300 -0.005 0.000 1.148 379 P CA 1.775 64.877 63.100 0.004 0.000 0.828 379 P CB 0.073 31.774 31.700 0.002 0.000 0.783 380 D N -3.011 117.383 120.400 -0.010 0.000 2.339 380 D HA -0.006 4.634 4.640 0.000 0.000 0.217 380 D C -0.124 176.160 176.300 -0.027 0.000 1.050 380 D CA 0.199 54.186 54.000 -0.022 0.000 0.856 380 D CB -0.730 40.058 40.800 -0.021 0.000 0.922 380 D HN 0.043 nan 8.370 nan 0.000 0.518 381 T N 1.590 116.136 114.554 -0.013 0.000 2.866 381 T HA -0.034 4.316 4.350 0.000 0.000 0.293 381 T C 0.216 174.907 174.700 -0.015 0.000 1.005 381 T CA 0.262 62.359 62.100 -0.005 0.000 1.162 381 T CB 1.137 70.012 68.868 0.010 0.000 0.968 381 T HN 0.082 nan 8.240 nan 0.000 0.530 382 K N 2.512 122.904 120.400 -0.014 0.000 2.296 382 K HA 0.539 4.859 4.320 0.000 0.000 0.257 382 K C -0.242 176.409 176.600 0.085 0.000 1.088 382 K CA -0.473 55.800 56.287 -0.022 0.000 0.980 382 K CB 0.221 32.681 32.500 -0.066 0.000 1.430 382 K HN 0.713 nan 8.250 nan 0.000 0.441 383 A N 3.663 126.559 122.820 0.126 0.000 2.295 383 A HA 0.468 4.788 4.320 0.000 0.000 0.318 383 A C -1.755 175.951 177.584 0.204 0.000 1.134 383 A CA -1.313 50.808 52.037 0.140 0.000 0.827 383 A CB 0.424 19.489 19.000 0.109 0.000 1.136 383 A HN 0.650 nan 8.150 nan 0.000 0.493 384 P HA 0.090 nan 4.420 nan 0.000 0.240 384 P C 0.856 178.305 177.300 0.247 0.000 1.190 384 P CA 1.104 64.352 63.100 0.247 0.000 0.781 384 P CB 0.397 32.186 31.700 0.148 0.000 0.931 385 G N 0.477 109.403 108.800 0.210 0.000 3.075 385 G HA2 0.517 4.477 3.960 0.000 0.000 0.156 385 G HA3 0.517 4.477 3.960 0.000 0.000 0.156 385 G C -0.690 174.353 174.900 0.239 0.000 1.403 385 G CA -0.577 44.643 45.100 0.200 0.000 1.033 385 G HN 0.044 nan 8.290 nan 0.000 0.589 386 L N 1.396 122.758 121.223 0.231 0.000 2.282 386 L HA 0.505 4.845 4.340 0.000 0.000 0.288 386 L C 0.208 177.241 176.870 0.272 0.000 1.033 386 L CA -0.622 54.358 54.840 0.234 0.000 0.807 386 L CB 1.612 43.790 42.059 0.199 0.000 1.209 386 L HN 0.664 nan 8.230 nan 0.000 0.423 387 T N 0.279 114.951 114.554 0.195 0.000 2.907 387 T HA 0.672 5.022 4.350 0.000 0.000 0.290 387 T C -0.825 173.963 174.700 0.146 0.000 1.066 387 T CA -0.851 61.348 62.100 0.164 0.000 1.012 387 T CB 2.685 71.614 68.868 0.102 0.000 1.184 387 T HN 0.601 nan 8.240 nan 0.000 0.522 388 Q N -0.266 119.611 119.800 0.128 0.000 2.403 388 Q HA 0.587 4.927 4.340 0.000 0.000 0.267 388 Q C -2.005 174.049 176.000 0.090 0.000 0.991 388 Q CA -0.906 54.962 55.803 0.109 0.000 0.906 388 Q CB 2.030 30.847 28.738 0.132 0.000 1.422 388 Q HN 1.173 nan 8.270 nan 0.000 0.400 389 A N 3.330 126.196 122.820 0.075 0.000 2.301 389 A HA 0.797 5.117 4.320 0.000 0.000 0.312 389 A C -1.354 176.288 177.584 0.096 0.000 1.182 389 A CA -0.362 51.718 52.037 0.073 0.000 0.826 389 A CB 0.616 19.646 19.000 0.050 0.000 1.134 389 A HN 0.570 nan 8.150 nan 0.000 0.501 390 L N 1.761 123.059 121.223 0.124 0.000 2.370 390 L HA 0.405 4.745 4.340 0.000 0.000 0.266 390 L C -0.286 176.681 176.870 0.161 0.000 1.002 390 L CA -0.572 54.385 54.840 0.195 0.000 0.818 390 L CB 2.052 44.298 42.059 0.312 0.000 1.325 390 L HN 0.614 nan 8.230 nan 0.000 0.418 391 N N 1.098 119.884 118.700 0.144 0.000 2.420 391 N HA 0.268 5.008 4.740 0.000 0.000 0.249 391 N C -0.210 175.213 175.510 -0.144 0.000 1.033 391 N CA -0.129 52.928 53.050 0.012 0.000 0.944 391 N CB 1.349 39.833 38.487 -0.006 0.000 1.113 391 N HN 0.749 nan 8.380 nan 0.000 0.502 392 T N -1.175 113.269 114.554 -0.184 0.000 2.810 392 T HA 0.172 4.522 4.350 0.000 0.000 0.277 392 T C 1.346 175.837 174.700 -0.348 0.000 0.973 392 T CA -0.466 61.400 62.100 -0.390 0.000 0.949 392 T CB 1.207 69.968 68.868 -0.179 0.000 1.075 392 T HN 0.393 nan 8.240 nan 0.000 0.537 393 K N -0.160 120.030 120.400 -0.350 0.000 2.280 393 K HA -0.100 4.220 4.320 0.000 0.000 0.202 393 K C 1.161 177.680 176.600 -0.134 0.000 1.047 393 K CA 1.467 57.623 56.287 -0.218 0.000 0.942 393 K CB -0.313 32.085 32.500 -0.170 0.000 0.739 393 K HN 0.543 nan 8.250 nan 0.000 0.457 394 D N -0.124 120.206 120.400 -0.117 0.000 2.349 394 D HA 0.048 4.688 4.640 0.000 0.000 0.224 394 D C 0.818 177.077 176.300 -0.068 0.000 1.029 394 D CA 0.995 54.950 54.000 -0.076 0.000 0.879 394 D CB 0.385 41.151 40.800 -0.058 0.000 0.906 394 D HN 0.487 nan 8.370 nan 0.000 0.528 395 G N 0.741 109.490 108.800 -0.085 0.000 2.153 395 G HA2 -0.185 3.775 3.960 0.000 0.000 0.252 395 G HA3 -0.185 3.775 3.960 0.000 0.000 0.252 395 G C 0.369 175.240 174.900 -0.048 0.000 0.994 395 G CA 0.408 45.468 45.100 -0.065 0.000 0.698 395 G HN 0.626 nan 8.290 nan 0.000 0.521 396 A N -1.111 121.680 122.820 -0.048 0.000 2.354 396 A HA 0.884 5.204 4.320 0.000 0.000 0.321 396 A C 0.078 177.652 177.584 -0.017 0.000 1.125 396 A CA -0.300 51.721 52.037 -0.027 0.000 0.799 396 A CB 2.006 20.993 19.000 -0.023 0.000 1.293 396 A HN 1.070 nan 8.150 nan 0.000 0.452 397 V N 2.060 121.974 119.914 -0.001 0.000 2.509 397 V HA 0.432 4.552 4.120 0.000 0.000 0.284 397 V C 0.151 176.263 176.094 0.030 0.000 1.047 397 V CA -0.017 62.295 62.300 0.019 0.000 0.952 397 V CB 1.195 33.029 31.823 0.018 0.000 0.988 397 V HN 0.899 nan 8.190 nan 0.000 0.469 398 M N 5.591 125.226 119.600 0.058 0.000 2.321 398 M HA 0.628 5.108 4.480 0.000 0.000 0.315 398 M C -1.607 174.734 176.300 0.068 0.000 1.052 398 M CA -0.480 54.858 55.300 0.063 0.000 0.936 398 M CB 1.879 34.535 32.600 0.093 0.000 1.639 398 M HN 0.414 nan 8.290 nan 0.000 0.433 399 V N 5.905 125.846 119.914 0.045 0.000 2.435 399 V HA 0.510 4.630 4.120 0.000 0.000 0.290 399 V C -0.284 175.821 176.094 0.019 0.000 1.030 399 V CA -0.487 61.837 62.300 0.039 0.000 0.881 399 V CB 1.843 33.682 31.823 0.028 0.000 0.983 399 V HN 0.939 nan 8.190 nan 0.000 0.445 400 M N 3.317 122.927 119.600 0.016 0.000 2.364 400 M HA 0.507 4.987 4.480 0.000 0.000 0.334 400 M C -0.317 175.918 176.300 -0.108 0.000 1.107 400 M CA -0.100 55.159 55.300 -0.068 0.000 0.988 400 M CB 2.125 34.689 32.600 -0.061 0.000 1.673 400 M HN 0.656 nan 8.290 nan 0.000 0.441 401 S N 1.978 117.536 115.700 -0.235 0.000 2.513 401 S HA 0.657 5.127 4.470 0.000 0.000 0.299 401 S C -1.799 172.565 174.600 -0.393 0.000 1.087 401 S CA -0.476 57.624 58.200 -0.166 0.000 1.012 401 S CB 0.807 63.977 63.200 -0.050 0.000 1.044 401 S HN 0.541 nan 8.310 nan 0.000 0.485 402 Y N 2.151 122.490 120.300 0.066 0.000 2.555 402 Y HA 0.476 5.026 4.550 0.000 0.000 0.326 402 Y C 0.993 176.942 175.900 0.082 0.000 0.984 402 Y CA -0.715 57.428 58.100 0.073 0.000 1.298 402 Y CB 1.630 40.130 38.460 0.067 0.000 1.094 402 Y HN 0.832 nan 8.280 nan 0.000 0.500 403 G N 1.279 110.171 108.800 0.155 0.000 4.144 403 G HA2 -0.014 3.946 3.960 0.000 0.000 0.297 403 G HA3 -0.014 3.946 3.960 0.000 0.000 0.297 403 G C 0.356 175.326 174.900 0.117 0.000 1.090 403 G CA -0.352 44.828 45.100 0.133 0.000 0.870 403 G HN 0.579 nan 8.290 nan 0.000 0.532 404 N N -0.921 117.860 118.700 0.136 0.000 2.184 404 N HA 0.162 4.902 4.740 0.000 0.000 0.206 404 N C 0.024 175.598 175.510 0.106 0.000 1.151 404 N CA -0.272 52.847 53.050 0.115 0.000 0.878 404 N CB 0.930 39.489 38.487 0.121 0.000 1.014 404 N HN 0.017 nan 8.380 nan 0.000 0.512 405 S N -0.470 115.298 115.700 0.113 0.000 2.572 405 S HA 0.297 4.767 4.470 0.000 0.000 0.274 405 S C -0.417 174.225 174.600 0.070 0.000 1.150 405 S CA -0.577 57.676 58.200 0.089 0.000 0.944 405 S CB 1.219 64.482 63.200 0.104 0.000 1.071 405 S HN 0.178 nan 8.310 nan 0.000 0.479 406 E N 1.870 122.096 120.200 0.044 0.000 2.479 406 E HA 0.077 4.427 4.350 0.000 0.000 0.193 406 E C 0.339 176.949 176.600 0.017 0.000 1.049 406 E CA 0.107 56.521 56.400 0.022 0.000 0.870 406 E CB 0.335 30.038 29.700 0.006 0.000 0.944 406 E HN 0.615 nan 8.360 nan 0.000 0.492 407 E N 0.767 120.983 120.200 0.027 0.000 2.849 407 E HA 0.069 4.419 4.350 0.000 0.000 0.257 407 E C 0.325 176.939 176.600 0.023 0.000 1.306 407 E CA -0.192 56.220 56.400 0.018 0.000 1.058 407 E CB 0.354 30.065 29.700 0.018 0.000 1.249 407 E HN 0.002 nan 8.360 nan 0.000 0.638 408 D N -0.076 120.333 120.400 0.015 0.000 2.328 408 D HA 0.027 4.667 4.640 0.000 0.000 0.226 408 D C -0.009 176.308 176.300 0.030 0.000 1.066 408 D CA 0.447 54.455 54.000 0.014 0.000 0.861 408 D CB 0.395 41.196 40.800 0.001 0.000 0.912 408 D HN 0.040 nan 8.370 nan 0.000 0.521 409 S N 0.598 116.332 115.700 0.057 0.000 2.614 409 S HA 0.176 4.646 4.470 0.000 0.000 0.288 409 S C -0.592 174.126 174.600 0.196 0.000 1.137 409 S CA -0.785 57.488 58.200 0.122 0.000 0.992 409 S CB 1.561 64.799 63.200 0.065 0.000 1.026 409 S HN -0.182 nan 8.310 nan 0.000 0.486 410 Q N 2.658 122.617 119.800 0.266 0.000 2.354 410 Q HA 0.371 4.711 4.340 0.000 0.000 0.244 410 Q C 0.043 176.277 176.000 0.390 0.000 0.969 410 Q CA 0.125 56.101 55.803 0.288 0.000 0.885 410 Q CB 0.663 29.577 28.738 0.294 0.000 1.241 410 Q HN 0.704 nan 8.270 nan 0.000 0.461 411 E N 0.442 120.806 120.200 0.272 0.000 2.232 411 E HA 0.259 4.609 4.350 0.000 0.000 0.265 411 E C -0.485 176.181 176.600 0.110 0.000 1.001 411 E CA -0.571 55.933 56.400 0.175 0.000 0.870 411 E CB 0.970 30.726 29.700 0.094 0.000 1.175 411 E HN 0.479 nan 8.360 nan 0.000 0.407 412 H N 0.008 118.957 119.070 -0.201 0.000 2.745 412 H HA 0.142 4.698 4.556 0.000 0.000 0.373 412 H C 0.187 175.490 175.328 -0.042 0.000 1.226 412 H CA -0.163 55.705 56.048 -0.301 0.000 1.435 412 H CB 0.830 30.380 29.762 -0.353 0.000 1.461 412 H HN 0.445 nan 8.280 nan 0.000 0.616 413 T N -1.927 112.736 114.554 0.182 0.000 2.906 413 T HA 0.375 4.725 4.350 0.000 0.000 0.295 413 T C 0.989 175.849 174.700 0.267 0.000 1.075 413 T CA -0.605 61.610 62.100 0.191 0.000 1.005 413 T CB 1.690 70.658 68.868 0.166 0.000 1.136 413 T HN 0.633 nan 8.240 nan 0.000 0.498 414 G N 0.170 109.122 108.800 0.254 0.000 3.088 414 G HA2 0.241 4.201 3.960 0.000 0.000 0.217 414 G HA3 0.241 4.201 3.960 0.000 0.000 0.217 414 G C 0.583 175.635 174.900 0.253 0.000 1.159 414 G CA -0.024 45.266 45.100 0.316 0.000 0.760 414 G HN 0.903 nan 8.290 nan 0.000 0.550 415 S N 0.825 116.668 115.700 0.237 0.000 2.558 415 S HA 0.110 4.580 4.470 0.000 0.000 0.291 415 S C 1.009 175.764 174.600 0.258 0.000 1.306 415 S CA -0.379 57.934 58.200 0.188 0.000 1.056 415 S CB 0.298 63.596 63.200 0.163 0.000 0.836 415 S HN 0.630 nan 8.310 nan 0.000 0.504 416 Q N 4.409 124.303 119.800 0.156 0.000 2.474 416 Q HA 0.432 4.772 4.340 0.000 0.000 0.256 416 Q C 0.010 176.172 176.000 0.271 0.000 1.048 416 Q CA -0.354 55.569 55.803 0.200 0.000 0.922 416 Q CB 0.315 29.140 28.738 0.144 0.000 1.288 416 Q HN 0.666 nan 8.270 nan 0.000 0.484 417 L N -1.695 119.725 121.223 0.329 0.000 2.403 417 L HA 0.619 4.959 4.340 0.000 0.000 0.253 417 L C -0.745 176.185 176.870 0.099 0.000 1.045 417 L CA -1.304 53.660 54.840 0.206 0.000 0.845 417 L CB 1.919 44.094 42.059 0.194 0.000 1.447 417 L HN 0.894 nan 8.230 nan 0.000 0.411 418 R N 1.230 121.738 120.500 0.013 0.000 2.623 418 R HA 0.509 4.849 4.340 0.000 0.000 0.271 418 R C -1.067 175.112 176.300 -0.201 0.000 1.043 418 R CA 0.001 56.064 56.100 -0.060 0.000 1.083 418 R CB 0.587 30.868 30.300 -0.032 0.000 0.974 418 R HN 0.775 nan 8.270 nan 0.000 0.436 419 I N 2.904 123.340 120.570 -0.223 0.000 2.569 419 I HA 0.549 4.720 4.170 0.000 0.000 0.290 419 I C -1.592 174.435 176.117 -0.150 0.000 1.088 419 I CA -0.453 60.659 61.300 -0.313 0.000 1.047 419 I CB 1.966 39.626 38.000 -0.566 0.000 1.237 419 I HN 0.817 nan 8.210 nan 0.000 0.421 420 A N 5.685 128.434 122.820 -0.119 0.000 2.435 420 A HA 1.002 5.322 4.320 0.000 0.000 0.304 420 A C -1.304 176.264 177.584 -0.026 0.000 1.064 420 A CA -0.181 51.828 52.037 -0.047 0.000 0.727 420 A CB 1.804 20.790 19.000 -0.024 0.000 1.284 420 A HN 1.088 nan 8.150 nan 0.000 0.415 421 A N 0.282 123.114 122.820 0.020 0.000 2.594 421 A HA 0.825 5.145 4.320 0.000 0.000 0.291 421 A C -1.757 175.904 177.584 0.129 0.000 1.105 421 A CA -0.443 51.625 52.037 0.052 0.000 0.694 421 A CB 1.252 20.266 19.000 0.024 0.000 1.291 421 A HN 1.953 nan 8.150 nan 0.000 0.410 422 Y N 0.040 120.338 120.300 -0.003 0.000 2.396 422 Y HA 0.585 5.135 4.550 0.000 0.000 0.332 422 Y C 0.128 176.033 175.900 0.008 0.000 1.034 422 Y CA 0.595 58.697 58.100 0.004 0.000 1.057 422 Y CB 1.547 40.011 38.460 0.007 0.000 1.220 422 Y HN 2.276 nan 8.280 nan 0.000 0.440 423 G N 4.929 113.296 108.800 -0.722 0.000 2.373 423 G HA2 -0.021 3.939 3.960 0.000 0.000 0.634 423 G HA3 -0.021 3.939 3.960 0.000 0.000 0.634 423 G C -3.230 171.518 174.900 -0.253 0.000 1.267 423 G CA -0.892 43.880 45.100 -0.546 0.000 1.008 423 G HN 0.529 nan 8.290 nan 0.000 0.497 424 P HA 0.149 nan 4.420 nan 0.000 0.263 424 P C 0.229 177.568 177.300 0.064 0.000 1.195 424 P CA 1.194 64.252 63.100 -0.070 0.000 0.762 424 P CB -0.101 31.613 31.700 0.023 0.000 0.799 425 H N 1.063 120.093 119.070 -0.066 0.000 3.257 425 H HA -0.176 4.380 4.556 0.000 0.000 0.222 425 H C 1.240 176.548 175.328 -0.033 0.000 1.143 425 H CA 0.877 56.902 56.048 -0.039 0.000 1.152 425 H CB -1.908 27.838 29.762 -0.026 0.000 1.188 425 H HN 0.599 nan 8.280 nan 0.000 0.315 426 A N 0.890 123.716 122.820 0.011 0.000 2.121 426 A HA 0.208 4.528 4.320 0.000 0.000 0.218 426 A C 2.486 180.076 177.584 0.010 0.000 1.154 426 A CA 1.522 53.562 52.037 0.004 0.000 0.679 426 A CB -0.406 18.571 19.000 -0.038 0.000 0.795 426 A HN 0.545 nan 8.150 nan 0.000 0.458 427 A N 0.412 123.229 122.820 -0.004 0.000 2.125 427 A HA -0.138 4.182 4.320 0.000 0.000 0.219 427 A C 1.554 179.157 177.584 0.031 0.000 1.156 427 A CA 1.292 53.331 52.037 0.004 0.000 0.671 427 A CB -0.503 18.488 19.000 -0.016 0.000 0.794 427 A HN 0.546 nan 8.150 nan 0.000 0.459 428 N N -0.262 118.471 118.700 0.055 0.000 2.521 428 N HA -0.003 4.737 4.740 0.000 0.000 0.188 428 N C 0.959 176.515 175.510 0.078 0.000 1.146 428 N CA 0.599 53.695 53.050 0.076 0.000 0.893 428 N CB 0.458 39.009 38.487 0.107 0.000 0.975 428 N HN 0.309 nan 8.380 nan 0.000 0.451 429 V N 0.147 120.094 119.914 0.056 0.000 3.644 429 V HA 0.087 4.207 4.120 0.000 0.000 0.267 429 V C 0.677 176.794 176.094 0.038 0.000 1.277 429 V CA 0.230 62.557 62.300 0.044 0.000 1.096 429 V CB 0.718 32.548 31.823 0.013 0.000 0.828 429 V HN -0.111 nan 8.190 nan 0.000 0.446 430 V N 1.055 120.992 119.914 0.038 0.000 2.686 430 V HA 0.703 4.823 4.120 0.000 0.000 0.295 430 V C 0.955 177.077 176.094 0.046 0.000 1.055 430 V CA 0.736 63.057 62.300 0.035 0.000 1.050 430 V CB 0.274 32.113 31.823 0.026 0.000 0.984 430 V HN 0.612 nan 8.190 nan 0.000 0.482 431 G N 3.245 112.072 108.800 0.045 0.000 2.584 431 G HA2 -0.114 3.846 3.960 0.000 0.000 0.229 431 G HA3 -0.114 3.846 3.960 0.000 0.000 0.229 431 G C -0.894 174.048 174.900 0.070 0.000 1.320 431 G CA -0.045 45.086 45.100 0.051 0.000 0.891 431 G HN 1.152 nan 8.290 nan 0.000 0.573 432 L N 1.625 122.894 121.223 0.077 0.000 2.276 432 L HA 0.757 5.097 4.340 0.000 0.000 0.286 432 L C 1.079 178.020 176.870 0.118 0.000 1.061 432 L CA 1.051 55.952 54.840 0.101 0.000 0.807 432 L CB 1.207 43.318 42.059 0.086 0.000 1.177 432 L HN 1.500 nan 8.230 nan 0.000 0.429 433 T N 0.305 114.959 114.554 0.165 0.000 2.693 433 T HA 0.619 4.969 4.350 0.000 0.000 0.278 433 T C -0.997 173.817 174.700 0.190 0.000 0.994 433 T CA -0.791 61.414 62.100 0.175 0.000 1.033 433 T CB 1.440 70.429 68.868 0.202 0.000 1.342 433 T HN 0.568 nan 8.240 nan 0.000 0.538 434 D N -1.330 119.160 120.400 0.150 0.000 2.433 434 D HA 0.305 4.945 4.640 0.000 0.000 0.236 434 D C 1.083 177.373 176.300 -0.015 0.000 1.026 434 D CA -0.661 53.363 54.000 0.039 0.000 0.884 434 D CB 2.230 43.044 40.800 0.023 0.000 1.384 434 D HN 0.672 nan 8.370 nan 0.000 0.477 435 Q N 0.531 120.142 119.800 -0.316 0.000 2.197 435 Q HA -0.188 4.152 4.340 0.000 0.000 0.207 435 Q C 1.393 177.434 176.000 0.069 0.000 0.984 435 Q CA 2.199 57.794 55.803 -0.346 0.000 0.869 435 Q CB -0.016 28.460 28.738 -0.437 0.000 0.906 435 Q HN 0.720 nan 8.270 nan 0.000 0.426 436 T N -2.376 112.211 114.554 0.055 0.000 2.951 436 T HA -0.097 4.253 4.350 0.000 0.000 0.268 436 T C 1.248 176.164 174.700 0.361 0.000 1.073 436 T CA 1.061 63.267 62.100 0.177 0.000 1.134 436 T CB -0.164 68.767 68.868 0.105 0.000 0.884 436 T HN 0.244 nan 8.240 nan 0.000 0.479 437 D N 1.048 121.619 120.400 0.286 0.000 2.178 437 D HA -0.045 4.595 4.640 0.000 0.000 0.201 437 D C 1.964 178.468 176.300 0.339 0.000 0.980 437 D CA 0.681 54.873 54.000 0.321 0.000 0.842 437 D CB -0.145 40.784 40.800 0.214 0.000 0.948 437 D HN 0.279 nan 8.370 nan 0.000 0.472 438 L N 0.587 122.005 121.223 0.325 0.000 2.042 438 L HA -0.152 4.188 4.340 0.000 0.000 0.210 438 L C 2.084 179.094 176.870 0.233 0.000 1.076 438 L CA 1.349 56.358 54.840 0.281 0.000 0.749 438 L CB -0.960 41.304 42.059 0.342 0.000 0.893 438 L HN -0.054 nan 8.230 nan 0.000 0.432 439 F N -0.691 119.350 119.950 0.150 0.000 2.095 439 F HA -0.317 4.210 4.527 0.000 0.000 0.298 439 F C 2.095 177.801 175.800 -0.156 0.000 1.104 439 F CA 1.905 59.888 58.000 -0.028 0.000 1.232 439 F CB -0.599 38.299 39.000 -0.169 0.000 0.987 439 F HN 0.167 nan 8.300 nan 0.000 0.475 440 Y N 0.105 120.456 120.300 0.086 0.000 2.293 440 Y HA -0.159 4.391 4.550 0.000 0.000 0.291 440 Y C 2.641 178.484 175.900 -0.095 0.000 1.137 440 Y CA 1.669 59.752 58.100 -0.028 0.000 1.202 440 Y CB -1.192 37.336 38.460 0.114 0.000 0.990 440 Y HN 0.022 nan 8.280 nan 0.000 0.537 441 T N -0.015 114.587 114.554 0.079 0.000 2.777 441 T HA -0.178 4.172 4.350 0.000 0.000 0.266 441 T C 1.920 176.566 174.700 -0.090 0.000 1.040 441 T CA 1.503 63.620 62.100 0.027 0.000 1.141 441 T CB -0.251 68.667 68.868 0.082 0.000 0.868 441 T HN 0.294 nan 8.240 nan 0.000 0.444 442 M N 0.696 120.221 119.600 -0.125 0.000 2.099 442 M HA -0.030 4.450 4.480 0.000 0.000 0.262 442 M C 2.457 178.600 176.300 -0.262 0.000 1.067 442 M CA 1.419 56.626 55.300 -0.155 0.000 1.124 442 M CB -0.392 32.146 32.600 -0.103 0.000 1.353 442 M HN 0.102 nan 8.290 nan 0.000 0.410 443 K N 0.805 120.953 120.400 -0.421 0.000 2.103 443 K HA -0.152 4.168 4.320 0.000 0.000 0.207 443 K C 1.902 178.354 176.600 -0.247 0.000 1.048 443 K CA 1.590 57.629 56.287 -0.414 0.000 0.930 443 K CB -0.043 32.084 32.500 -0.622 0.000 0.716 443 K HN 0.276 nan 8.250 nan 0.000 0.444 444 A N 0.915 123.607 122.820 -0.213 0.000 1.897 444 A HA 0.027 4.347 4.320 0.000 0.000 0.215 444 A C 2.325 179.682 177.584 -0.379 0.000 1.181 444 A CA 1.445 53.364 52.037 -0.197 0.000 0.620 444 A CB -0.705 18.228 19.000 -0.111 0.000 0.821 444 A HN 0.459 nan 8.150 nan 0.000 0.443 445 A N -0.168 122.336 122.820 -0.527 0.000 1.908 445 A HA -0.086 4.234 4.320 0.000 0.000 0.218 445 A C 2.101 179.495 177.584 -0.317 0.000 1.181 445 A CA 1.622 53.222 52.037 -0.729 0.000 0.627 445 A CB -0.581 18.183 19.000 -0.393 0.000 0.818 445 A HN 0.466 nan 8.150 nan 0.000 0.445 446 L N -1.583 119.518 121.223 -0.205 0.000 2.341 446 L HA 0.150 4.490 4.340 0.000 0.000 0.214 446 L C 1.581 178.394 176.870 -0.095 0.000 1.115 446 L CA 0.564 55.333 54.840 -0.117 0.000 0.820 446 L CB -0.298 41.705 42.059 -0.093 0.000 0.944 446 L HN 0.625 nan 8.230 nan 0.000 0.452 447 G N 0.782 109.514 108.800 -0.114 0.000 2.212 447 G HA2 -0.229 3.731 3.960 0.000 0.000 0.255 447 G HA3 -0.229 3.731 3.960 0.000 0.000 0.255 447 G C -0.255 174.610 174.900 -0.058 0.000 1.062 447 G CA -0.387 44.672 45.100 -0.069 0.000 0.815 447 G HN 0.048 nan 8.290 nan 0.000 0.497 448 L N -0.245 120.926 121.223 -0.086 0.000 2.439 448 L HA 0.781 5.121 4.340 0.000 0.000 0.261 448 L C 1.111 177.955 176.870 -0.044 0.000 1.153 448 L CA 1.339 56.134 54.840 -0.075 0.000 0.808 448 L CB 0.624 42.608 42.059 -0.126 0.000 1.126 448 L HN 1.750 nan 8.230 nan 0.000 0.460 449 K N 0.000 120.388 120.400 -0.019 0.000 2.780 449 K HA 0.000 4.320 4.320 0.000 0.000 0.191 449 K CA 0.000 56.292 56.287 0.009 0.000 0.838 449 K CB 0.000 32.518 32.500 0.029 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543