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 1ytm_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLSESLAKYG ITGATNIVHN PSHEELFAAE TQASLEGFEK GTVTEMGAVN DATA SEQUENCE VMTGVYTGRS PKDKFIVKNE ASKEIWWTSD EFKNDNKPVT EEAWAQLKAL DATA SEQUENCE AGKELSNKPL YVVDLFCGAN ENTRLKIRFV MEVAWQAHFV TNMFIRPTEE DATA SEQUENCE ELKGFEPDFV VLNASKAKVE NFKELGLNSE TAVVFNLAEK MQIILNTWYG DATA SEQUENCE GEMKKGMFSM MNFYLPLQGI AAMHCSANTD LEGKNTAIFF GLSGTGKTTL DATA SEQUENCE STDPKRLLIG DDEHGWDDDG VFNFEGGCYA KVINLSKENE PDIWGAIKRN DATA SEQUENCE ALLENVTVDA NGKVDFADKS VTENTRVSYP IFHIKNIVKP VSKAPAAKRV DATA SEQUENCE IFLSADAFGV LPPVSILSKE QTKYYFLSGF TAKLAGTERG ITEPTPTFSS DATA SEQUENCE CFGAAFLTLP PTKYAEVLVK RMEASGAKAY LVNTGWNGTG KRISIKDTRG DATA SEQUENCE IIDAILDGSI DTANTATIPY FNFTVPTELK GVDTKILDPR NTYADASEWE DATA SEQUENCE VKAKDLAERF QKNFKKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.547 174.600 -0.089 0.000 1.055 2 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 2 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 3 L N 2.839 123.996 121.223 -0.109 0.000 2.046 3 L HA -0.044 4.294 4.340 -0.002 0.000 0.208 3 L C 2.721 179.512 176.870 -0.133 0.000 1.077 3 L CA 2.084 56.839 54.840 -0.142 0.000 0.747 3 L CB -0.543 41.401 42.059 -0.192 0.000 0.896 3 L HN 0.707 nan 8.230 nan 0.000 0.432 4 S N -1.178 114.456 115.700 -0.110 0.000 2.399 4 S HA -0.164 4.305 4.470 -0.002 0.000 0.231 4 S C 1.737 176.261 174.600 -0.127 0.000 1.022 4 S CA 0.810 58.947 58.200 -0.104 0.000 0.983 4 S CB -0.269 62.884 63.200 -0.079 0.000 0.803 4 S HN 0.382 nan 8.310 nan 0.000 0.480 5 E N 1.619 121.746 120.200 -0.122 0.000 2.106 5 E HA 0.013 4.362 4.350 -0.002 0.000 0.192 5 E C 2.318 178.796 176.600 -0.204 0.000 0.984 5 E CA 0.963 57.285 56.400 -0.130 0.000 0.806 5 E CB -0.476 29.168 29.700 -0.094 0.000 0.750 5 E HN 0.583 nan 8.360 nan 0.000 0.458 6 S N 1.097 116.652 115.700 -0.243 0.000 2.355 6 S HA -0.058 4.411 4.470 -0.002 0.000 0.222 6 S C 2.156 176.259 174.600 -0.827 0.000 1.031 6 S CA 0.662 58.608 58.200 -0.423 0.000 0.993 6 S CB -0.215 62.821 63.200 -0.274 0.000 0.859 6 S HN 0.187 nan 8.310 nan 0.000 0.453 7 L N 1.263 122.167 121.223 -0.532 0.000 2.079 7 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 7 L C 2.782 179.460 176.870 -0.320 0.000 1.081 7 L CA 1.148 55.741 54.840 -0.412 0.000 0.752 7 L CB -0.785 41.203 42.059 -0.118 0.000 0.896 7 L HN 0.322 nan 8.230 nan 0.000 0.433 8 A N 0.406 123.076 122.820 -0.248 0.000 1.917 8 A HA -0.253 4.066 4.320 -0.002 0.000 0.219 8 A C 2.295 179.787 177.584 -0.153 0.000 1.182 8 A CA 1.904 53.849 52.037 -0.153 0.000 0.633 8 A CB -0.414 18.513 19.000 -0.122 0.000 0.819 8 A HN 0.357 nan 8.150 nan 0.000 0.448 9 K N -1.442 118.809 120.400 -0.249 0.000 2.280 9 K HA -0.125 4.194 4.320 -0.002 0.000 0.202 9 K C 1.226 177.833 176.600 0.012 0.000 1.047 9 K CA 1.327 57.526 56.287 -0.146 0.000 0.942 9 K CB -0.233 32.166 32.500 -0.168 0.000 0.739 9 K HN 0.667 nan 8.250 nan 0.000 0.457 10 Y N -0.398 119.896 120.300 -0.010 0.000 2.511 10 Y HA 0.172 4.721 4.550 -0.002 0.000 0.279 10 Y C 1.576 177.459 175.900 -0.028 0.000 1.157 10 Y CA 0.073 58.167 58.100 -0.010 0.000 1.300 10 Y CB -0.033 38.418 38.460 -0.014 0.000 1.052 10 Y HN 0.212 nan 8.280 nan 0.000 0.529 11 G N 0.399 109.242 108.800 0.072 0.000 2.144 11 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.218 11 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.218 11 G C -0.110 174.792 174.900 0.002 0.000 0.988 11 G CA -0.135 44.975 45.100 0.017 0.000 0.659 11 G HN 0.266 nan 8.290 nan 0.000 0.522 12 I N 2.045 122.620 120.570 0.008 0.000 2.354 12 I HA 0.627 4.796 4.170 -0.002 0.000 0.292 12 I C 0.641 176.737 176.117 -0.034 0.000 0.989 12 I CA -0.096 61.201 61.300 -0.005 0.000 1.188 12 I CB 1.905 39.922 38.000 0.029 0.000 1.342 12 I HN 0.294 nan 8.210 nan 0.000 0.457 13 T N 0.575 115.108 114.554 -0.034 0.000 2.865 13 T HA 0.628 4.977 4.350 -0.002 0.000 0.294 13 T C 0.602 175.280 174.700 -0.036 0.000 1.119 13 T CA -0.213 61.863 62.100 -0.040 0.000 1.007 13 T CB 1.714 70.559 68.868 -0.038 0.000 1.225 13 T HN 0.991 nan 8.240 nan 0.000 0.515 14 G N 0.243 109.021 108.800 -0.037 0.000 2.179 14 G HA2 0.089 4.048 3.960 -0.002 0.000 0.257 14 G HA3 0.089 4.048 3.960 -0.002 0.000 0.257 14 G C 0.462 175.341 174.900 -0.035 0.000 1.010 14 G CA 0.173 45.254 45.100 -0.033 0.000 0.736 14 G HN 1.654 nan 8.290 nan 0.000 0.513 15 A N -0.004 122.792 122.820 -0.040 0.000 2.546 15 A HA 0.560 4.879 4.320 -0.002 0.000 0.243 15 A C 1.705 179.261 177.584 -0.046 0.000 1.063 15 A CA 1.517 53.527 52.037 -0.045 0.000 0.757 15 A CB 0.197 19.166 19.000 -0.052 0.000 0.991 15 A HN 1.543 nan 8.150 nan 0.000 0.503 16 T N -0.251 114.275 114.554 -0.048 0.000 3.054 16 T HA 0.121 4.470 4.350 -0.002 0.000 0.259 16 T C 0.573 175.241 174.700 -0.054 0.000 1.092 16 T CA 0.673 62.746 62.100 -0.044 0.000 1.121 16 T CB -0.177 68.668 68.868 -0.037 0.000 0.912 16 T HN 0.719 nan 8.240 nan 0.000 0.489 17 N N -0.206 118.450 118.700 -0.074 0.000 2.710 17 N HA 0.332 5.071 4.740 -0.002 0.000 0.257 17 N C -2.220 173.217 175.510 -0.121 0.000 1.140 17 N CA -0.523 52.474 53.050 -0.088 0.000 0.953 17 N CB 1.986 40.417 38.487 -0.094 0.000 1.664 17 N HN 0.187 nan 8.380 nan 0.000 0.497 18 I N 2.345 122.850 120.570 -0.108 0.000 2.478 18 I HA 0.302 4.471 4.170 -0.002 0.000 0.287 18 I C -0.448 175.613 176.117 -0.094 0.000 1.042 18 I CA -0.861 60.371 61.300 -0.114 0.000 1.067 18 I CB 2.149 40.102 38.000 -0.079 0.000 1.233 18 I HN 0.146 nan 8.210 nan 0.000 0.431 19 V N 5.785 125.616 119.914 -0.139 0.000 2.350 19 V HA 0.229 4.347 4.120 -0.002 0.000 0.276 19 V C -0.001 176.155 176.094 0.103 0.000 1.028 19 V CA -0.468 61.809 62.300 -0.039 0.000 0.860 19 V CB 1.070 32.837 31.823 -0.093 0.000 0.990 19 V HN 0.635 nan 8.190 nan 0.000 0.453 20 H N 5.541 124.606 119.070 -0.008 0.000 2.594 20 H HA 0.256 4.811 4.556 -0.002 0.000 0.304 20 H C 0.284 175.604 175.328 -0.013 0.000 1.068 20 H CA -0.600 55.441 56.048 -0.012 0.000 1.308 20 H CB 0.319 30.065 29.762 -0.027 0.000 1.409 20 H HN 0.845 nan 8.280 nan 0.000 0.460 21 N N 3.995 122.609 118.700 -0.143 0.000 2.667 21 N HA -0.152 4.587 4.740 -0.002 0.000 0.263 21 N C -2.640 172.812 175.510 -0.097 0.000 1.038 21 N CA 0.294 53.221 53.050 -0.206 0.000 0.749 21 N CB -0.403 37.841 38.487 -0.406 0.000 0.892 21 N HN 0.577 nan 8.380 nan 0.000 0.546 22 P HA 0.055 nan 4.420 nan 0.000 0.269 22 P C 0.124 177.390 177.300 -0.057 0.000 1.209 22 P CA -0.162 62.952 63.100 0.023 0.000 0.776 22 P CB 0.795 32.571 31.700 0.126 0.000 0.876 23 S N 1.852 117.530 115.700 -0.036 0.000 2.624 23 S HA 0.083 4.552 4.470 -0.002 0.000 0.263 23 S C 1.368 175.926 174.600 -0.070 0.000 1.287 23 S CA -0.307 57.856 58.200 -0.062 0.000 0.990 23 S CB 0.086 63.291 63.200 0.008 0.000 0.950 23 S HN 0.438 nan 8.310 nan 0.000 0.561 24 H N 1.625 120.706 119.070 0.019 0.000 2.353 24 H HA -0.073 4.482 4.556 -0.002 0.000 0.300 24 H C 2.326 177.659 175.328 0.007 0.000 1.090 24 H CA 2.023 58.056 56.048 -0.024 0.000 1.327 24 H CB -0.214 29.569 29.762 0.035 0.000 1.383 24 H HN 0.870 nan 8.280 nan 0.000 0.508 25 E N 1.130 121.430 120.200 0.166 0.000 2.106 25 E HA -0.202 4.147 4.350 -0.002 0.000 0.192 25 E C 2.029 178.730 176.600 0.168 0.000 0.984 25 E CA 1.288 57.784 56.400 0.159 0.000 0.806 25 E CB -0.371 29.395 29.700 0.110 0.000 0.750 25 E HN 0.632 nan 8.360 nan 0.000 0.458 26 E N 1.377 121.644 120.200 0.111 0.000 2.106 26 E HA -0.122 4.227 4.350 -0.002 0.000 0.192 26 E C 2.362 179.021 176.600 0.098 0.000 0.984 26 E CA 0.736 57.197 56.400 0.102 0.000 0.806 26 E CB -0.183 29.568 29.700 0.086 0.000 0.750 26 E HN 0.279 nan 8.360 nan 0.000 0.458 27 L N -0.054 121.202 121.223 0.056 0.000 2.093 27 L HA -0.079 4.260 4.340 -0.002 0.000 0.208 27 L C 2.344 179.239 176.870 0.041 0.000 1.085 27 L CA 0.911 55.745 54.840 -0.010 0.000 0.755 27 L CB -0.410 41.550 42.059 -0.165 0.000 0.904 27 L HN 0.252 nan 8.230 nan 0.000 0.435 28 F N 0.880 120.808 119.950 -0.037 0.000 2.102 28 F HA -0.213 4.313 4.527 -0.002 0.000 0.298 28 F C 2.433 178.255 175.800 0.037 0.000 1.105 28 F CA 1.281 59.284 58.000 0.005 0.000 1.239 28 F CB -0.381 38.627 39.000 0.013 0.000 0.991 28 F HN -0.008 nan 8.300 nan 0.000 0.474 29 A N 0.543 123.352 122.820 -0.018 0.000 1.908 29 A HA -0.091 4.228 4.320 -0.002 0.000 0.218 29 A C 2.433 179.955 177.584 -0.105 0.000 1.181 29 A CA 2.043 54.020 52.037 -0.100 0.000 0.627 29 A CB -1.633 17.400 19.000 0.054 0.000 0.818 29 A HN 0.536 nan 8.150 nan 0.000 0.445 30 A N -0.248 122.564 122.820 -0.013 0.000 1.902 30 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 30 A C 1.898 179.485 177.584 0.006 0.000 1.181 30 A CA 1.652 53.711 52.037 0.038 0.000 0.623 30 A CB -0.541 18.532 19.000 0.122 0.000 0.818 30 A HN 0.640 nan 8.150 nan 0.000 0.443 31 E N -0.561 119.622 120.200 -0.029 0.000 2.204 31 E HA -0.106 4.243 4.350 -0.002 0.000 0.194 31 E C 1.615 178.168 176.600 -0.079 0.000 0.989 31 E CA 1.403 57.809 56.400 0.010 0.000 0.824 31 E CB -0.204 29.534 29.700 0.064 0.000 0.756 31 E HN 0.808 nan 8.360 nan 0.000 0.477 32 T N -1.108 113.299 114.554 -0.245 0.000 3.163 32 T HA 0.080 4.429 4.350 -0.002 0.000 0.252 32 T C 0.622 175.236 174.700 -0.143 0.000 1.056 32 T CA -0.366 61.573 62.100 -0.267 0.000 0.947 32 T CB 0.252 68.776 68.868 -0.574 0.000 1.016 32 T HN -0.179 nan 8.240 nan 0.000 0.554 33 Q N 1.008 120.761 119.800 -0.078 0.000 2.311 33 Q HA 0.440 4.779 4.340 -0.002 0.000 0.272 33 Q C 1.396 177.387 176.000 -0.015 0.000 1.012 33 Q CA 0.188 55.972 55.803 -0.032 0.000 0.891 33 Q CB 1.250 29.989 28.738 0.003 0.000 1.201 33 Q HN 0.449 nan 8.270 nan 0.000 0.391 34 A N 2.584 125.397 122.820 -0.012 0.000 2.070 34 A HA -0.154 4.165 4.320 -0.002 0.000 0.220 34 A C 1.755 179.341 177.584 0.004 0.000 1.159 34 A CA 1.655 53.689 52.037 -0.005 0.000 0.656 34 A CB -0.187 18.810 19.000 -0.005 0.000 0.800 34 A HN 0.721 nan 8.150 nan 0.000 0.453 35 S N -0.532 115.174 115.700 0.010 0.000 2.607 35 S HA 0.248 4.717 4.470 -0.002 0.000 0.224 35 S C 0.472 175.087 174.600 0.025 0.000 0.969 35 S CA -0.314 57.896 58.200 0.015 0.000 0.927 35 S CB -0.644 62.566 63.200 0.017 0.000 0.772 35 S HN 0.391 nan 8.310 nan 0.000 0.533 36 L N 2.735 123.978 121.223 0.033 0.000 2.462 36 L HA 0.260 4.599 4.340 -0.002 0.000 0.272 36 L C 0.394 177.286 176.870 0.037 0.000 1.166 36 L CA 0.072 54.944 54.840 0.054 0.000 0.880 36 L CB 0.327 42.434 42.059 0.081 0.000 1.142 36 L HN 0.267 nan 8.230 nan 0.000 0.473 37 E N 2.235 122.454 120.200 0.031 0.000 2.222 37 E HA 0.423 4.772 4.350 -0.002 0.000 0.272 37 E C 0.654 177.227 176.600 -0.046 0.000 0.982 37 E CA 0.151 56.546 56.400 -0.010 0.000 0.842 37 E CB 1.668 31.355 29.700 -0.021 0.000 1.144 37 E HN 0.733 nan 8.360 nan 0.000 0.397 38 G N 1.937 110.671 108.800 -0.110 0.000 2.661 38 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.327 38 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.327 38 G C 0.862 175.697 174.900 -0.109 0.000 1.320 38 G CA 0.738 45.695 45.100 -0.238 0.000 0.997 38 G HN 0.610 nan 8.290 nan 0.000 0.543 39 F N 1.454 121.212 119.950 -0.320 0.000 2.494 39 F HA 0.007 4.533 4.527 -0.002 0.000 0.298 39 F C 2.690 178.504 175.800 0.023 0.000 1.106 39 F CA 1.274 59.039 58.000 -0.391 0.000 1.452 39 F CB -0.083 38.188 39.000 -1.215 0.000 1.085 39 F HN 0.440 nan 8.300 nan 0.000 0.569 40 E N 0.729 121.062 120.200 0.223 0.000 2.371 40 E HA -0.029 4.320 4.350 -0.002 0.000 0.194 40 E C 1.270 178.092 176.600 0.369 0.000 1.012 40 E CA 0.132 56.788 56.400 0.428 0.000 0.860 40 E CB -0.027 29.826 29.700 0.256 0.000 0.811 40 E HN 0.295 nan 8.360 nan 0.000 0.502 41 K N 1.745 122.260 120.400 0.192 0.000 2.451 41 K HA 0.303 4.622 4.320 -0.002 0.000 0.280 41 K C 0.170 176.808 176.600 0.064 0.000 1.020 41 K CA 0.570 56.921 56.287 0.106 0.000 1.008 41 K CB 0.490 33.017 32.500 0.046 0.000 0.917 41 K HN 0.176 nan 8.250 nan 0.000 0.478 42 G N 1.357 110.184 108.800 0.045 0.000 2.461 42 G HA2 0.571 4.530 3.960 -0.002 0.000 0.323 42 G HA3 0.571 4.530 3.960 -0.002 0.000 0.323 42 G C -0.601 174.287 174.900 -0.020 0.000 1.229 42 G CA -0.281 44.815 45.100 -0.007 0.000 0.941 42 G HN 0.647 nan 8.290 nan 0.000 0.477 43 T N 1.116 115.652 114.554 -0.029 0.000 2.807 43 T HA 0.403 4.752 4.350 -0.002 0.000 0.279 43 T C 0.059 174.765 174.700 0.010 0.000 0.993 43 T CA -0.390 61.700 62.100 -0.017 0.000 0.970 43 T CB 1.890 70.739 68.868 -0.031 0.000 0.950 43 T HN 0.329 nan 8.240 nan 0.000 0.441 44 V N 4.658 124.595 119.914 0.038 0.000 2.455 44 V HA 0.309 4.428 4.120 -0.002 0.000 0.273 44 V C 1.213 177.331 176.094 0.040 0.000 1.045 44 V CA -0.485 61.871 62.300 0.094 0.000 0.976 44 V CB 0.409 32.327 31.823 0.158 0.000 0.993 44 V HN 1.115 nan 8.190 nan 0.000 0.475 45 T N 1.201 115.766 114.554 0.019 0.000 2.862 45 T HA 0.280 4.629 4.350 -0.002 0.000 0.276 45 T C 1.148 175.838 174.700 -0.017 0.000 0.974 45 T CA -0.099 61.985 62.100 -0.026 0.000 0.966 45 T CB 1.164 69.988 68.868 -0.072 0.000 1.072 45 T HN 0.807 nan 8.240 nan 0.000 0.538 46 E N 0.356 120.537 120.200 -0.032 0.000 2.268 46 E HA -0.149 4.200 4.350 -0.002 0.000 0.195 46 E C 1.686 178.269 176.600 -0.028 0.000 0.995 46 E CA 0.650 57.040 56.400 -0.016 0.000 0.836 46 E CB -0.279 29.418 29.700 -0.005 0.000 0.763 46 E HN 0.526 nan 8.360 nan 0.000 0.491 47 M N 0.169 119.731 119.600 -0.063 0.000 2.374 47 M HA 0.021 4.500 4.480 -0.002 0.000 0.264 47 M C 1.776 178.030 176.300 -0.077 0.000 1.067 47 M CA 1.600 56.837 55.300 -0.105 0.000 1.103 47 M CB -0.342 32.162 32.600 -0.160 0.000 1.402 47 M HN 0.564 nan 8.290 nan 0.000 0.444 48 G N -0.277 108.499 108.800 -0.041 0.000 2.232 48 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.226 48 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.226 48 G C 0.321 175.218 174.900 -0.006 0.000 0.996 48 G CA 0.152 45.230 45.100 -0.036 0.000 0.626 48 G HN 0.770 nan 8.290 nan 0.000 0.509 49 A N 0.171 122.995 122.820 0.007 0.000 2.302 49 A HA 0.788 5.107 4.320 -0.002 0.000 0.285 49 A C 0.500 178.143 177.584 0.099 0.000 1.105 49 A CA 0.104 52.180 52.037 0.065 0.000 0.816 49 A CB 1.321 20.349 19.000 0.046 0.000 1.067 49 A HN 1.100 nan 8.150 nan 0.000 0.489 50 V N 2.865 122.878 119.914 0.165 0.000 2.649 50 V HA 0.210 4.328 4.120 -0.002 0.000 0.292 50 V C 0.528 176.643 176.094 0.036 0.000 1.055 50 V CA -0.523 61.858 62.300 0.134 0.000 1.023 50 V CB 1.208 33.153 31.823 0.204 0.000 0.992 50 V HN 0.949 nan 8.190 nan 0.000 0.480 51 N N 2.833 121.515 118.700 -0.030 0.000 2.269 51 N HA 0.683 5.422 4.740 -0.002 0.000 0.304 51 N C -1.193 174.206 175.510 -0.184 0.000 1.072 51 N CA -0.356 52.633 53.050 -0.102 0.000 0.802 51 N CB 2.482 40.910 38.487 -0.098 0.000 1.348 51 N HN 0.532 nan 8.380 nan 0.000 0.484 52 V N -0.143 119.583 119.914 -0.315 0.000 3.040 52 V HA 0.675 4.794 4.120 -0.002 0.000 0.312 52 V C -0.610 175.269 176.094 -0.358 0.000 1.115 52 V CA -0.960 61.065 62.300 -0.458 0.000 0.998 52 V CB 2.095 33.246 31.823 -1.120 0.000 1.042 52 V HN 0.535 nan 8.190 nan 0.000 0.433 53 M N 2.809 122.257 119.600 -0.253 0.000 2.508 53 M HA 0.551 5.030 4.480 -0.002 0.000 0.327 53 M C 0.385 176.521 176.300 -0.273 0.000 1.160 53 M CA -0.147 55.041 55.300 -0.186 0.000 0.980 53 M CB 1.589 34.142 32.600 -0.078 0.000 1.693 53 M HN 1.039 nan 8.290 nan 0.000 0.452 54 T N -2.046 112.314 114.554 -0.322 0.000 3.296 54 T HA 0.515 4.864 4.350 -0.002 0.000 0.285 54 T C 0.845 175.091 174.700 -0.756 0.000 1.014 54 T CA 0.140 61.956 62.100 -0.472 0.000 0.920 54 T CB -0.203 68.708 68.868 0.072 0.000 1.143 54 T HN 1.045 nan 8.240 nan 0.000 0.522 55 G N 2.144 110.437 108.800 -0.845 0.000 2.596 55 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.295 55 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.295 55 G C 1.002 175.758 174.900 -0.239 0.000 1.240 55 G CA 1.447 46.280 45.100 -0.444 0.000 0.985 55 G HN 1.337 nan 8.290 nan 0.000 0.555 56 V N -2.743 116.992 119.914 -0.299 0.000 3.217 56 V HA 0.238 4.357 4.120 -0.002 0.000 0.264 56 V C 1.629 177.449 176.094 -0.457 0.000 1.135 56 V CA 1.907 63.982 62.300 -0.375 0.000 1.142 56 V CB -0.830 30.738 31.823 -0.426 0.000 0.754 56 V HN 0.673 nan 8.190 nan 0.000 0.484 57 Y N 2.750 123.046 120.300 -0.007 0.000 2.851 57 Y HA 0.334 4.883 4.550 -0.002 0.000 0.369 57 Y C 1.695 177.626 175.900 0.052 0.000 1.226 57 Y CA 0.326 58.454 58.100 0.047 0.000 1.949 57 Y CB -0.786 37.776 38.460 0.170 0.000 2.059 57 Y HN 0.335 nan 8.280 nan 0.000 0.420 58 T N -2.627 111.918 114.554 -0.015 0.000 3.186 58 T HA 0.566 4.915 4.350 -0.002 0.000 0.257 58 T C 0.696 175.217 174.700 -0.298 0.000 1.029 58 T CA 0.057 62.156 62.100 -0.002 0.000 0.916 58 T CB 0.085 68.940 68.868 -0.022 0.000 1.041 58 T HN 0.522 nan 8.240 nan 0.000 0.562 59 G N 0.314 108.695 108.800 -0.698 0.000 2.559 59 G HA2 0.525 4.484 3.960 -0.002 0.000 0.291 59 G HA3 0.525 4.484 3.960 -0.002 0.000 0.291 59 G C -1.200 173.190 174.900 -0.851 0.000 1.424 59 G CA -1.312 43.169 45.100 -1.032 0.000 0.786 59 G HN 0.242 nan 8.290 nan 0.000 0.485 60 R N -0.527 119.703 120.500 -0.450 0.000 2.827 60 R HA 0.427 4.766 4.340 -0.002 0.000 0.269 60 R C -0.194 176.114 176.300 0.013 0.000 1.048 60 R CA 0.199 56.289 56.100 -0.016 0.000 1.173 60 R CB 0.467 30.868 30.300 0.168 0.000 1.070 60 R HN 0.303 nan 8.270 nan 0.000 0.498 61 S N 2.418 118.175 115.700 0.094 0.000 2.080 61 S HA 0.146 4.615 4.470 -0.002 0.000 0.162 61 S C -1.721 172.910 174.600 0.051 0.000 1.618 61 S CA -1.041 57.206 58.200 0.077 0.000 1.200 61 S CB 1.216 64.492 63.200 0.126 0.000 1.135 61 S HN 0.568 nan 8.310 nan 0.000 0.455 62 P HA -0.134 nan 4.420 nan 0.000 0.218 62 P C 0.789 178.031 177.300 -0.097 0.000 1.148 62 P CA 1.047 64.122 63.100 -0.043 0.000 0.822 62 P CB 0.191 31.846 31.700 -0.075 0.000 0.784 63 K N -0.448 119.910 120.400 -0.069 0.000 2.365 63 K HA -0.035 4.284 4.320 -0.002 0.000 0.199 63 K C 0.879 177.417 176.600 -0.103 0.000 1.045 63 K CA 0.801 57.033 56.287 -0.091 0.000 0.962 63 K CB -0.140 32.343 32.500 -0.028 0.000 0.759 63 K HN 0.189 nan 8.250 nan 0.000 0.469 64 D N 0.879 121.264 120.400 -0.024 0.000 2.363 64 D HA -0.009 4.630 4.640 -0.002 0.000 0.214 64 D C -0.105 176.267 176.300 0.119 0.000 1.093 64 D CA 0.201 54.292 54.000 0.152 0.000 0.837 64 D CB 0.423 41.322 40.800 0.166 0.000 0.948 64 D HN 0.068 nan 8.370 nan 0.000 0.507 65 K N 0.925 121.224 120.400 -0.167 0.000 2.227 65 K HA 0.342 4.661 4.320 -0.002 0.000 0.280 65 K C -1.177 175.223 176.600 -0.334 0.000 1.041 65 K CA -0.170 56.097 56.287 -0.032 0.000 0.905 65 K CB 0.542 33.069 32.500 0.045 0.000 1.068 65 K HN -0.313 nan 8.250 nan 0.000 0.470 66 F N 3.824 123.911 119.950 0.228 0.000 2.599 66 F HA 0.501 5.027 4.527 -0.002 0.000 0.311 66 F C -0.260 175.725 175.800 0.309 0.000 1.076 66 F CA -0.894 57.245 58.000 0.232 0.000 0.937 66 F CB 1.539 40.655 39.000 0.194 0.000 1.282 66 F HN 0.226 nan 8.300 nan 0.000 0.460 67 I N 2.459 123.320 120.570 0.485 0.000 2.436 67 I HA 0.350 4.519 4.170 -0.002 0.000 0.289 67 I C -0.811 175.566 176.117 0.432 0.000 1.010 67 I CA -1.148 60.383 61.300 0.385 0.000 1.098 67 I CB 1.881 39.958 38.000 0.127 0.000 1.266 67 I HN 0.195 nan 8.210 nan 0.000 0.434 68 V N 5.684 125.744 119.914 0.242 0.000 2.540 68 V HA -0.050 4.069 4.120 -0.002 0.000 0.297 68 V C 0.478 176.705 176.094 0.222 0.000 1.024 68 V CA -0.053 62.331 62.300 0.140 0.000 1.105 68 V CB 0.425 32.166 31.823 -0.136 0.000 0.938 68 V HN 0.651 nan 8.190 nan 0.000 0.482 69 K N 5.646 126.123 120.400 0.128 0.000 2.284 69 K HA 0.378 4.697 4.320 -0.002 0.000 0.287 69 K C -0.084 176.535 176.600 0.032 0.000 1.081 69 K CA -0.195 56.117 56.287 0.042 0.000 0.910 69 K CB 0.234 32.522 32.500 -0.354 0.000 1.088 69 K HN 0.972 nan 8.250 nan 0.000 0.478 70 N N 1.325 120.085 118.700 0.100 0.000 3.364 70 N HA 0.058 4.797 4.740 -0.002 0.000 0.294 70 N C 0.093 175.653 175.510 0.083 0.000 1.562 70 N CA -0.806 52.273 53.050 0.049 0.000 0.862 70 N CB 0.248 38.738 38.487 0.006 0.000 1.691 70 N HN 0.296 nan 8.380 nan 0.000 0.572 71 E N -0.060 120.174 120.200 0.057 0.000 2.118 71 E HA 0.000 4.349 4.350 -0.002 0.000 0.195 71 E C 1.557 178.212 176.600 0.092 0.000 0.992 71 E CA 2.016 58.459 56.400 0.071 0.000 0.804 71 E CB -0.645 29.085 29.700 0.050 0.000 0.741 71 E HN 0.631 nan 8.360 nan 0.000 0.458 72 A N -0.100 122.763 122.820 0.070 0.000 2.015 72 A HA -0.073 4.246 4.320 -0.002 0.000 0.219 72 A C 2.002 179.632 177.584 0.078 0.000 1.163 72 A CA 1.516 53.602 52.037 0.082 0.000 0.646 72 A CB -0.375 18.650 19.000 0.042 0.000 0.806 72 A HN 0.311 nan 8.150 nan 0.000 0.448 73 S N -0.304 115.443 115.700 0.078 0.000 2.574 73 S HA 0.125 4.594 4.470 -0.002 0.000 0.242 73 S C 1.217 175.951 174.600 0.223 0.000 0.982 73 S CA 0.153 58.373 58.200 0.032 0.000 0.977 73 S CB -0.145 63.103 63.200 0.080 0.000 0.814 73 S HN 0.713 nan 8.310 nan 0.000 0.464 74 K N 1.258 121.800 120.400 0.237 0.000 2.152 74 K HA -0.037 4.282 4.320 -0.002 0.000 0.206 74 K C 0.939 177.702 176.600 0.271 0.000 1.048 74 K CA 1.229 57.683 56.287 0.278 0.000 0.933 74 K CB -0.223 32.387 32.500 0.183 0.000 0.721 74 K HN 0.241 nan 8.250 nan 0.000 0.447 75 E N 0.812 121.152 120.200 0.232 0.000 2.479 75 E HA 0.109 4.458 4.350 -0.002 0.000 0.193 75 E C 0.499 177.191 176.600 0.153 0.000 1.049 75 E CA -0.095 56.431 56.400 0.210 0.000 0.870 75 E CB 0.139 29.965 29.700 0.211 0.000 0.944 75 E HN 0.279 nan 8.360 nan 0.000 0.492 76 I N 1.093 121.592 120.570 -0.117 0.000 2.815 76 I HA -0.162 4.007 4.170 -0.002 0.000 0.291 76 I C 0.662 176.482 176.117 -0.494 0.000 1.209 76 I CA 0.047 61.022 61.300 -0.540 0.000 1.431 76 I CB 0.010 37.184 38.000 -1.377 0.000 1.351 76 I HN 0.179 nan 8.210 nan 0.000 0.585 77 W N 8.756 129.795 121.300 -0.434 0.000 1.606 77 W HA 0.208 4.867 4.660 -0.002 0.000 0.455 77 W C -0.389 175.973 176.519 -0.261 0.000 0.711 77 W CA -1.586 55.600 57.345 -0.265 0.000 1.876 77 W CB -0.522 28.826 29.460 -0.188 0.000 1.776 77 W HN 0.369 nan 8.180 nan 0.000 0.229 78 W N 2.717 123.914 121.300 -0.171 0.000 2.253 78 W HA 0.057 4.716 4.660 -0.002 0.000 0.348 78 W C 1.539 177.773 176.519 -0.476 0.000 1.267 78 W CA 0.209 57.396 57.345 -0.264 0.000 1.298 78 W CB 0.257 29.644 29.460 -0.121 0.000 1.181 78 W HN -0.003 nan 8.180 nan 0.000 0.585 79 T N 1.559 116.042 114.554 -0.117 0.000 2.860 79 T HA 0.452 4.801 4.350 -0.002 0.000 0.299 79 T C -0.051 174.587 174.700 -0.104 0.000 1.045 79 T CA -0.001 61.950 62.100 -0.249 0.000 1.071 79 T CB 0.237 69.001 68.868 -0.173 0.000 0.985 79 T HN 0.563 nan 8.240 nan 0.000 0.537 80 S N 2.221 117.865 115.700 -0.094 0.000 2.567 80 S HA 0.315 4.784 4.470 -0.002 0.000 0.270 80 S C 0.252 174.846 174.600 -0.010 0.000 1.152 80 S CA -0.882 57.303 58.200 -0.026 0.000 0.835 80 S CB 1.233 64.437 63.200 0.008 0.000 1.115 80 S HN 0.626 nan 8.310 nan 0.000 0.459 81 D N 1.395 121.790 120.400 -0.008 0.000 2.158 81 D HA -0.145 4.494 4.640 -0.002 0.000 0.197 81 D C 1.828 178.119 176.300 -0.015 0.000 0.995 81 D CA 1.843 55.835 54.000 -0.013 0.000 0.846 81 D CB -0.004 40.788 40.800 -0.014 0.000 0.941 81 D HN 0.787 nan 8.370 nan 0.000 0.456 82 E N 0.035 120.237 120.200 0.002 0.000 2.072 82 E HA -0.123 4.226 4.350 -0.002 0.000 0.191 82 E C 0.736 177.336 176.600 0.001 0.000 0.985 82 E CA 0.541 56.935 56.400 -0.010 0.000 0.801 82 E CB -0.286 29.424 29.700 0.017 0.000 0.750 82 E HN 0.324 nan 8.360 nan 0.000 0.452 83 F N 1.085 120.980 119.950 -0.091 0.000 2.902 83 F HA 0.416 4.942 4.527 -0.002 0.000 0.368 83 F C -0.128 175.559 175.800 -0.187 0.000 1.202 83 F CA -0.778 57.159 58.000 -0.104 0.000 1.109 83 F CB 0.967 39.969 39.000 0.004 0.000 1.418 83 F HN -0.178 nan 8.300 nan 0.000 0.527 84 K N 3.150 123.665 120.400 0.192 0.000 2.298 84 K HA 0.545 4.864 4.320 -0.002 0.000 0.280 84 K C -0.878 175.668 176.600 -0.090 0.000 1.032 84 K CA -0.070 56.215 56.287 -0.003 0.000 0.958 84 K CB 0.554 33.049 32.500 -0.008 0.000 0.978 84 K HN 0.842 nan 8.250 nan 0.000 0.472 85 N N -1.115 117.407 118.700 -0.296 0.000 3.344 85 N HA 0.315 5.054 4.740 -0.002 0.000 0.296 85 N C -0.565 174.769 175.510 -0.293 0.000 1.571 85 N CA -0.628 52.196 53.050 -0.376 0.000 0.844 85 N CB 0.803 38.761 38.487 -0.881 0.000 1.718 85 N HN 0.249 nan 8.380 nan 0.000 0.589 86 D N -1.073 119.165 120.400 -0.270 0.000 2.349 86 D HA 0.045 4.684 4.640 -0.002 0.000 0.215 86 D C -0.537 175.626 176.300 -0.230 0.000 1.016 86 D CA 0.412 54.276 54.000 -0.228 0.000 0.870 86 D CB -0.596 40.089 40.800 -0.192 0.000 0.917 86 D HN 0.507 nan 8.370 nan 0.000 0.524 87 N N 1.588 120.134 118.700 -0.257 0.000 2.671 87 N HA 0.052 4.791 4.740 -0.002 0.000 0.274 87 N C -0.342 175.169 175.510 0.002 0.000 1.188 87 N CA 0.148 53.081 53.050 -0.194 0.000 1.065 87 N CB 0.369 38.650 38.487 -0.344 0.000 1.415 87 N HN -0.057 nan 8.380 nan 0.000 0.511 88 K N 2.461 122.868 120.400 0.011 0.000 2.156 88 K HA 0.354 4.673 4.320 -0.002 0.000 0.271 88 K C -2.366 174.493 176.600 0.433 0.000 0.995 88 K CA -1.810 54.558 56.287 0.135 0.000 0.890 88 K CB 1.333 33.751 32.500 -0.137 0.000 1.073 88 K HN 0.204 nan 8.250 nan 0.000 0.454 89 P HA 0.133 nan 4.420 nan 0.000 0.282 89 P C -0.792 176.637 177.300 0.216 0.000 1.249 89 P CA -0.486 62.736 63.100 0.204 0.000 0.806 89 P CB 1.283 32.742 31.700 -0.403 0.000 0.984 90 V N -1.046 118.974 119.914 0.177 0.000 3.130 90 V HA 0.733 4.852 4.120 -0.002 0.000 0.310 90 V C 0.189 176.320 176.094 0.062 0.000 1.158 90 V CA -0.934 61.428 62.300 0.104 0.000 1.029 90 V CB 1.226 33.118 31.823 0.116 0.000 1.057 90 V HN 0.699 nan 8.190 nan 0.000 0.436 91 T N -1.458 113.121 114.554 0.042 0.000 2.874 91 T HA 0.418 4.767 4.350 -0.002 0.000 0.281 91 T C 0.750 175.509 174.700 0.099 0.000 0.994 91 T CA -0.267 61.855 62.100 0.038 0.000 1.015 91 T CB 1.413 70.290 68.868 0.015 0.000 1.028 91 T HN 0.761 nan 8.240 nan 0.000 0.523 92 E N 0.465 120.715 120.200 0.083 0.000 2.110 92 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 92 E C 1.869 178.572 176.600 0.171 0.000 0.988 92 E CA 1.323 57.805 56.400 0.137 0.000 0.804 92 E CB -0.142 29.606 29.700 0.080 0.000 0.745 92 E HN 0.933 nan 8.360 nan 0.000 0.458 93 E N 0.547 120.803 120.200 0.094 0.000 2.110 93 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 93 E C 1.938 178.572 176.600 0.057 0.000 0.988 93 E CA 1.012 57.450 56.400 0.063 0.000 0.804 93 E CB 0.031 29.747 29.700 0.027 0.000 0.745 93 E HN 0.186 nan 8.360 nan 0.000 0.458 94 A N 1.484 124.344 122.820 0.067 0.000 1.929 94 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 94 A C 2.004 179.632 177.584 0.072 0.000 1.176 94 A CA 0.955 53.015 52.037 0.038 0.000 0.628 94 A CB -1.115 17.895 19.000 0.016 0.000 0.816 94 A HN 0.714 nan 8.150 nan 0.000 0.444 95 W N 1.060 122.347 121.300 -0.021 0.000 2.355 95 W HA -0.208 4.451 4.660 -0.002 0.000 0.309 95 W C 2.158 178.669 176.519 -0.013 0.000 1.206 95 W CA 2.093 59.432 57.345 -0.010 0.000 1.284 95 W CB -0.406 29.061 29.460 0.011 0.000 1.145 95 W HN 0.408 nan 8.180 nan 0.000 0.502 96 A N 0.964 123.785 122.820 0.001 0.000 1.940 96 A HA -0.289 4.029 4.320 -0.002 0.000 0.219 96 A C 1.949 179.419 177.584 -0.191 0.000 1.176 96 A CA 2.143 54.118 52.037 -0.105 0.000 0.631 96 A CB -0.988 18.031 19.000 0.031 0.000 0.814 96 A HN 0.594 nan 8.150 nan 0.000 0.446 97 Q N -0.679 119.039 119.800 -0.137 0.000 2.123 97 Q HA 0.018 4.357 4.340 -0.002 0.000 0.199 97 Q C 2.058 177.943 176.000 -0.191 0.000 0.966 97 Q CA 1.159 56.884 55.803 -0.131 0.000 0.845 97 Q CB -0.238 28.452 28.738 -0.079 0.000 0.907 97 Q HN 0.683 nan 8.270 nan 0.000 0.439 98 L N 0.690 121.757 121.223 -0.260 0.000 2.056 98 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 98 L C 2.551 179.164 176.870 -0.428 0.000 1.078 98 L CA 1.127 55.786 54.840 -0.301 0.000 0.749 98 L CB -0.390 41.496 42.059 -0.288 0.000 0.901 98 L HN 0.147 nan 8.230 nan 0.000 0.433 99 K N 0.614 120.601 120.400 -0.687 0.000 2.057 99 K HA -0.194 4.125 4.320 -0.002 0.000 0.207 99 K C 2.141 178.539 176.600 -0.336 0.000 1.049 99 K CA 1.421 57.308 56.287 -0.667 0.000 0.931 99 K CB -0.102 31.866 32.500 -0.888 0.000 0.714 99 K HN 0.254 nan 8.250 nan 0.000 0.440 100 A N 1.669 124.331 122.820 -0.264 0.000 1.933 100 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 100 A C 2.129 179.633 177.584 -0.134 0.000 1.175 100 A CA 1.177 53.121 52.037 -0.155 0.000 0.628 100 A CB -0.584 18.345 19.000 -0.119 0.000 0.814 100 A HN 0.436 nan 8.150 nan 0.000 0.444 101 L N -0.825 120.306 121.223 -0.152 0.000 2.017 101 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 101 L C 2.939 179.738 176.870 -0.118 0.000 1.073 101 L CA 1.488 56.257 54.840 -0.118 0.000 0.745 101 L CB -0.457 41.531 42.059 -0.118 0.000 0.894 101 L HN 0.438 nan 8.230 nan 0.000 0.432 102 A N -0.310 122.416 122.820 -0.156 0.000 1.898 102 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 102 A C 2.279 179.801 177.584 -0.103 0.000 1.181 102 A CA 1.542 53.495 52.037 -0.141 0.000 0.620 102 A CB -1.297 17.597 19.000 -0.178 0.000 0.819 102 A HN 0.523 nan 8.150 nan 0.000 0.442 103 G N -0.551 108.189 108.800 -0.101 0.000 2.459 103 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.217 103 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.217 103 G C 1.794 176.664 174.900 -0.050 0.000 1.183 103 G CA 2.423 47.487 45.100 -0.060 0.000 0.776 103 G HN 0.812 nan 8.290 nan 0.000 0.552 104 K N 0.585 120.950 120.400 -0.058 0.000 2.063 104 K HA -0.055 4.264 4.320 -0.002 0.000 0.208 104 K C 2.225 178.801 176.600 -0.040 0.000 1.048 104 K CA 2.099 58.359 56.287 -0.045 0.000 0.928 104 K CB -0.708 31.765 32.500 -0.045 0.000 0.713 104 K HN 0.477 nan 8.250 nan 0.000 0.442 105 E N 0.451 120.621 120.200 -0.049 0.000 2.077 105 E HA -0.070 4.279 4.350 -0.002 0.000 0.193 105 E C 1.658 178.236 176.600 -0.038 0.000 0.989 105 E CA 1.326 57.699 56.400 -0.045 0.000 0.800 105 E CB -0.208 29.454 29.700 -0.063 0.000 0.746 105 E HN 0.569 nan 8.360 nan 0.000 0.452 106 L N 0.217 121.416 121.223 -0.040 0.000 2.591 106 L HA 0.194 4.533 4.340 -0.002 0.000 0.228 106 L C 0.620 177.477 176.870 -0.020 0.000 1.133 106 L CA -0.299 54.524 54.840 -0.027 0.000 0.880 106 L CB 0.133 42.178 42.059 -0.023 0.000 1.033 106 L HN -0.089 nan 8.230 nan 0.000 0.450 107 S N 0.366 116.052 115.700 -0.024 0.000 2.617 107 S HA 0.182 4.651 4.470 -0.002 0.000 0.269 107 S C 0.492 175.078 174.600 -0.023 0.000 1.292 107 S CA -0.551 57.635 58.200 -0.023 0.000 1.010 107 S CB 0.556 63.741 63.200 -0.026 0.000 0.944 107 S HN 0.403 nan 8.310 nan 0.000 0.536 108 N N 1.423 120.108 118.700 -0.025 0.000 2.714 108 N HA -0.180 4.559 4.740 -0.002 0.000 0.253 108 N C -0.626 174.871 175.510 -0.022 0.000 1.024 108 N CA 1.306 54.342 53.050 -0.023 0.000 0.726 108 N CB -1.394 37.081 38.487 -0.020 0.000 0.908 108 N HN 0.814 nan 8.380 nan 0.000 0.542 109 K N -2.816 117.567 120.400 -0.027 0.000 2.711 109 K HA 0.450 4.769 4.320 -0.002 0.000 0.294 109 K C -3.451 173.121 176.600 -0.047 0.000 1.037 109 K CA -1.429 54.841 56.287 -0.028 0.000 0.858 109 K CB 1.621 34.113 32.500 -0.015 0.000 1.521 109 K HN -0.256 nan 8.250 nan 0.000 0.386 110 P HA 0.148 nan 4.420 nan 0.000 0.271 110 P C -0.808 176.403 177.300 -0.150 0.000 1.220 110 P CA -0.058 62.971 63.100 -0.117 0.000 0.768 110 P CB 0.582 32.214 31.700 -0.113 0.000 0.848 111 L N 3.435 124.530 121.223 -0.213 0.000 2.350 111 L HA 0.499 4.838 4.340 -0.002 0.000 0.260 111 L C -0.422 176.252 176.870 -0.327 0.000 1.015 111 L CA -1.151 53.585 54.840 -0.174 0.000 0.821 111 L CB 1.748 43.772 42.059 -0.057 0.000 1.370 111 L HN 0.298 nan 8.230 nan 0.000 0.416 112 Y N 0.481 120.788 120.300 0.012 0.000 2.352 112 Y HA 0.591 5.140 4.550 -0.002 0.000 0.339 112 Y C -0.328 175.600 175.900 0.047 0.000 0.992 112 Y CA -0.810 57.305 58.100 0.025 0.000 1.100 112 Y CB 2.147 40.613 38.460 0.010 0.000 1.192 112 Y HN 0.045 nan 8.280 nan 0.000 0.458 113 V N 4.549 124.584 119.914 0.202 0.000 2.443 113 V HA 0.481 4.600 4.120 -0.002 0.000 0.293 113 V C -0.950 175.269 176.094 0.208 0.000 1.021 113 V CA -0.877 61.537 62.300 0.189 0.000 0.848 113 V CB 1.572 33.482 31.823 0.144 0.000 0.998 113 V HN 0.520 nan 8.190 nan 0.000 0.424 114 V N 3.233 123.234 119.914 0.144 0.000 2.409 114 V HA 0.524 4.643 4.120 -0.002 0.000 0.291 114 V C -0.807 175.249 176.094 -0.064 0.000 1.020 114 V CA -0.706 61.610 62.300 0.027 0.000 0.848 114 V CB 1.867 33.700 31.823 0.017 0.000 0.990 114 V HN 0.751 nan 8.190 nan 0.000 0.430 115 D N 5.460 125.663 120.400 -0.329 0.000 2.280 115 D HA 0.743 5.382 4.640 -0.002 0.000 0.236 115 D C -0.340 175.557 176.300 -0.671 0.000 1.082 115 D CA 0.094 53.630 54.000 -0.773 0.000 0.834 115 D CB 2.096 41.941 40.800 -1.592 0.000 1.100 115 D HN 0.362 nan 8.370 nan 0.000 0.486 116 L N 0.913 121.910 121.223 -0.377 0.000 2.301 116 L HA 0.564 4.903 4.340 -0.002 0.000 0.249 116 L C -0.947 175.886 176.870 -0.062 0.000 1.069 116 L CA -1.054 53.640 54.840 -0.243 0.000 0.865 116 L CB 1.384 43.423 42.059 -0.033 0.000 1.467 116 L HN 0.103 nan 8.230 nan 0.000 0.419 117 F N 0.132 120.266 119.950 0.307 0.000 2.508 117 F HA 0.498 5.024 4.527 -0.002 0.000 0.325 117 F C -0.143 175.897 175.800 0.401 0.000 1.090 117 F CA -1.302 56.883 58.000 0.307 0.000 0.945 117 F CB 1.693 40.841 39.000 0.246 0.000 1.156 117 F HN 0.216 nan 8.300 nan 0.000 0.463 118 C N 2.965 122.604 119.300 0.564 0.000 2.291 118 C HA 0.853 5.312 4.460 -0.002 0.000 0.322 118 C C -0.032 175.126 174.990 0.280 0.000 1.205 118 C CA 0.033 59.355 59.018 0.507 0.000 1.495 118 C CB -0.720 27.333 27.740 0.522 0.000 2.127 118 C HN 1.226 nan 8.230 nan 0.000 0.452 119 G N 4.577 113.566 108.800 0.315 0.000 3.326 119 G HA2 0.368 4.327 3.960 -0.002 0.000 0.681 119 G HA3 0.368 4.327 3.960 -0.002 0.000 0.681 119 G C 0.250 175.327 174.900 0.296 0.000 1.255 119 G CA -0.237 45.073 45.100 0.350 0.000 0.976 119 G HN 1.735 nan 8.290 nan 0.000 0.563 120 A N 2.011 125.058 122.820 0.380 0.000 2.119 120 A HA 0.193 4.512 4.320 -0.002 0.000 0.217 120 A C 1.084 178.670 177.584 0.004 0.000 1.153 120 A CA 1.282 53.443 52.037 0.207 0.000 0.692 120 A CB -0.141 19.023 19.000 0.274 0.000 0.799 120 A HN 0.721 nan 8.150 nan 0.000 0.458 121 N N -0.430 118.162 118.700 -0.179 0.000 2.426 121 N HA 0.221 4.960 4.740 -0.002 0.000 0.275 121 N C 0.583 175.963 175.510 -0.217 0.000 1.019 121 N CA -0.212 52.661 53.050 -0.294 0.000 0.941 121 N CB 1.218 39.341 38.487 -0.606 0.000 1.123 121 N HN 0.404 nan 8.380 nan 0.000 0.486 122 E N 2.370 122.455 120.200 -0.193 0.000 2.153 122 E HA -0.237 4.112 4.350 -0.002 0.000 0.194 122 E C 1.138 177.640 176.600 -0.164 0.000 0.988 122 E CA 1.279 57.555 56.400 -0.207 0.000 0.811 122 E CB 0.145 29.733 29.700 -0.187 0.000 0.746 122 E HN 0.641 nan 8.360 nan 0.000 0.466 123 N N -0.120 118.495 118.700 -0.141 0.000 2.453 123 N HA -0.126 4.613 4.740 -0.002 0.000 0.183 123 N C 1.294 176.753 175.510 -0.085 0.000 1.041 123 N CA 1.775 54.763 53.050 -0.103 0.000 0.900 123 N CB -0.269 38.166 38.487 -0.085 0.000 0.961 123 N HN 0.227 nan 8.380 nan 0.000 0.443 124 T N -4.150 110.344 114.554 -0.099 0.000 3.087 124 T HA 0.178 4.527 4.350 -0.002 0.000 0.283 124 T C 0.569 175.255 174.700 -0.024 0.000 0.956 124 T CA -0.784 61.293 62.100 -0.038 0.000 0.894 124 T CB 0.290 69.173 68.868 0.025 0.000 1.160 124 T HN 0.339 nan 8.240 nan 0.000 0.532 125 R N 1.203 121.671 120.500 -0.054 0.000 2.774 125 R HA 0.606 4.945 4.340 -0.002 0.000 0.269 125 R C -0.731 175.580 176.300 0.019 0.000 1.068 125 R CA -0.591 55.505 56.100 -0.006 0.000 1.180 125 R CB 0.374 30.655 30.300 -0.031 0.000 1.077 125 R HN 0.233 nan 8.270 nan 0.000 0.513 126 L N 1.153 122.437 121.223 0.101 0.000 2.346 126 L HA 0.429 4.768 4.340 -0.002 0.000 0.276 126 L C -0.203 176.820 176.870 0.256 0.000 1.006 126 L CA -0.931 53.986 54.840 0.128 0.000 0.817 126 L CB 2.106 44.239 42.059 0.125 0.000 1.272 126 L HN 0.626 nan 8.230 nan 0.000 0.421 127 K N 4.220 124.758 120.400 0.230 0.000 2.248 127 K HA 0.518 4.837 4.320 -0.002 0.000 0.281 127 K C -0.949 175.836 176.600 0.308 0.000 1.054 127 K CA -0.520 55.978 56.287 0.352 0.000 0.903 127 K CB 1.235 33.720 32.500 -0.026 0.000 1.077 127 K HN 0.305 nan 8.250 nan 0.000 0.474 128 I N 2.856 123.602 120.570 0.294 0.000 2.441 128 I HA 0.357 4.526 4.170 -0.002 0.000 0.295 128 I C -0.028 176.090 176.117 0.002 0.000 0.994 128 I CA -0.748 60.569 61.300 0.027 0.000 1.144 128 I CB 1.479 39.307 38.000 -0.288 0.000 1.314 128 I HN 0.582 nan 8.210 nan 0.000 0.445 129 R N 5.288 125.735 120.500 -0.088 0.000 2.360 129 R HA 0.550 4.889 4.340 -0.002 0.000 0.318 129 R C -1.776 174.388 176.300 -0.228 0.000 0.950 129 R CA -0.340 55.724 56.100 -0.060 0.000 0.837 129 R CB 0.960 31.301 30.300 0.068 0.000 1.165 129 R HN 0.319 nan 8.270 nan 0.000 0.458 130 F N 3.479 123.379 119.950 -0.083 0.000 2.422 130 F HA 0.461 4.987 4.527 -0.002 0.000 0.333 130 F C -0.219 175.565 175.800 -0.027 0.000 1.095 130 F CA -0.523 57.431 58.000 -0.077 0.000 1.038 130 F CB 2.109 41.050 39.000 -0.098 0.000 1.156 130 F HN 0.111 nan 8.300 nan 0.000 0.483 131 V N 5.565 125.568 119.914 0.149 0.000 2.577 131 V HA 0.636 4.755 4.120 -0.002 0.000 0.303 131 V C -0.301 175.843 176.094 0.084 0.000 1.042 131 V CA -0.694 61.674 62.300 0.113 0.000 0.872 131 V CB 1.688 33.560 31.823 0.081 0.000 0.998 131 V HN 0.723 nan 8.190 nan 0.000 0.423 132 M N 3.167 122.822 119.600 0.091 0.000 2.682 132 M HA 0.573 5.052 4.480 -0.002 0.000 0.272 132 M C -0.228 176.136 176.300 0.107 0.000 1.232 132 M CA -0.556 54.763 55.300 0.032 0.000 0.849 132 M CB 2.263 34.838 32.600 -0.042 0.000 1.695 132 M HN 0.680 nan 8.290 nan 0.000 0.481 133 E N 0.386 120.618 120.200 0.053 0.000 2.498 133 E HA 0.380 4.729 4.350 -0.002 0.000 0.203 133 E C -0.701 176.007 176.600 0.181 0.000 1.013 133 E CA -0.091 56.383 56.400 0.123 0.000 0.927 133 E CB 0.694 30.421 29.700 0.045 0.000 1.012 133 E HN 0.435 nan 8.360 nan 0.000 0.482 134 V N 1.844 121.773 119.914 0.025 0.000 2.398 134 V HA 0.356 4.475 4.120 -0.002 0.000 0.286 134 V C 1.207 177.114 176.094 -0.312 0.000 1.026 134 V CA -0.030 62.209 62.300 -0.102 0.000 0.868 134 V CB 1.213 32.867 31.823 -0.281 0.000 0.982 134 V HN 0.302 nan 8.190 nan 0.000 0.443 135 A N 6.391 129.025 122.820 -0.310 0.000 1.873 135 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 135 A C 1.835 179.283 177.584 -0.227 0.000 1.193 135 A CA 2.248 53.924 52.037 -0.602 0.000 0.629 135 A CB -0.575 18.271 19.000 -0.256 0.000 0.826 135 A HN 1.067 nan 8.150 nan 0.000 0.447 136 W N -0.178 121.103 121.300 -0.032 0.000 2.392 136 W HA -0.161 4.498 4.660 -0.002 0.000 0.279 136 W C 1.522 178.086 176.519 0.075 0.000 1.225 136 W CA 0.999 58.398 57.345 0.091 0.000 1.233 136 W CB -0.833 28.705 29.460 0.130 0.000 1.122 136 W HN 0.454 nan 8.180 nan 0.000 0.561 137 Q N 1.261 120.852 119.800 -0.349 0.000 2.079 137 Q HA -0.107 4.232 4.340 -0.002 0.000 0.200 137 Q C 2.804 178.732 176.000 -0.119 0.000 0.974 137 Q CA 2.249 57.839 55.803 -0.355 0.000 0.840 137 Q CB -0.481 27.904 28.738 -0.589 0.000 0.898 137 Q HN 0.336 nan 8.270 nan 0.000 0.430 138 A N 0.378 123.092 122.820 -0.178 0.000 1.972 138 A HA -0.231 4.088 4.320 -0.002 0.000 0.219 138 A C 1.807 179.389 177.584 -0.004 0.000 1.169 138 A CA 1.706 53.663 52.037 -0.133 0.000 0.635 138 A CB -0.621 18.233 19.000 -0.244 0.000 0.810 138 A HN 0.388 nan 8.150 nan 0.000 0.446 139 H N -1.169 117.881 119.070 -0.035 0.000 2.357 139 H HA -0.102 4.453 4.556 -0.002 0.000 0.301 139 H C 1.648 177.029 175.328 0.087 0.000 1.082 139 H CA 1.582 57.665 56.048 0.057 0.000 1.342 139 H CB -0.679 29.180 29.762 0.160 0.000 1.389 139 H HN 0.437 nan 8.280 nan 0.000 0.511 140 F N 1.107 121.049 119.950 -0.013 0.000 2.095 140 F HA -0.229 4.297 4.527 -0.002 0.000 0.298 140 F C 2.514 178.213 175.800 -0.168 0.000 1.104 140 F CA 2.379 60.301 58.000 -0.130 0.000 1.232 140 F CB -0.633 38.336 39.000 -0.052 0.000 0.987 140 F HN 0.109 nan 8.300 nan 0.000 0.475 141 V N -3.112 116.798 119.914 -0.005 0.000 2.667 141 V HA -0.172 3.947 4.120 -0.002 0.000 0.252 141 V C 1.981 178.046 176.094 -0.049 0.000 1.065 141 V CA 2.148 64.366 62.300 -0.138 0.000 1.083 141 V CB -1.617 29.735 31.823 -0.785 0.000 0.692 141 V HN 0.392 nan 8.190 nan 0.000 0.468 142 T N 1.109 115.629 114.554 -0.057 0.000 2.867 142 T HA -0.120 4.229 4.350 -0.002 0.000 0.268 142 T C 1.762 176.455 174.700 -0.012 0.000 1.057 142 T CA 2.234 64.320 62.100 -0.024 0.000 1.136 142 T CB -0.538 68.309 68.868 -0.035 0.000 0.874 142 T HN 0.718 nan 8.240 nan 0.000 0.466 143 N N 0.272 118.920 118.700 -0.087 0.000 2.251 143 N HA 0.040 4.779 4.740 -0.002 0.000 0.181 143 N C 1.669 176.985 175.510 -0.323 0.000 1.019 143 N CA 0.731 53.662 53.050 -0.199 0.000 0.862 143 N CB 0.000 38.275 38.487 -0.354 0.000 0.992 143 N HN 0.173 nan 8.380 nan 0.000 0.429 144 M N -0.037 119.296 119.600 -0.444 0.000 2.447 144 M HA 0.132 4.611 4.480 -0.002 0.000 0.264 144 M C 0.025 176.057 176.300 -0.448 0.000 1.095 144 M CA 0.780 55.757 55.300 -0.539 0.000 1.125 144 M CB -0.638 31.477 32.600 -0.808 0.000 1.389 144 M HN -0.040 nan 8.290 nan 0.000 0.459 145 F N -0.289 119.581 119.950 -0.134 0.000 2.457 145 F HA 0.473 4.999 4.527 -0.002 0.000 0.330 145 F C 0.698 176.520 175.800 0.037 0.000 1.069 145 F CA -1.056 56.947 58.000 0.004 0.000 1.009 145 F CB 0.849 39.893 39.000 0.074 0.000 1.276 145 F HN -0.240 nan 8.300 nan 0.000 0.492 146 I N 2.109 122.880 120.570 0.335 0.000 2.471 146 I HA 0.169 4.338 4.170 -0.002 0.000 0.286 146 I C -0.161 176.100 176.117 0.239 0.000 1.079 146 I CA -0.178 61.295 61.300 0.287 0.000 1.398 146 I CB 0.511 38.736 38.000 0.375 0.000 1.403 146 I HN 0.368 nan 8.210 nan 0.000 0.530 147 R N 7.894 128.502 120.500 0.180 0.000 2.216 147 R HA 0.291 4.630 4.340 -0.002 0.000 0.332 147 R C -2.177 174.183 176.300 0.099 0.000 1.056 147 R CA -1.404 54.748 56.100 0.087 0.000 0.901 147 R CB 0.208 30.567 30.300 0.099 0.000 1.039 147 R HN 0.411 nan 8.270 nan 0.000 0.456 148 P HA 0.019 nan 4.420 nan 0.000 0.274 148 P C -0.236 177.110 177.300 0.077 0.000 1.231 148 P CA -0.437 62.703 63.100 0.066 0.000 0.790 148 P CB 0.955 32.506 31.700 -0.248 0.000 0.951 149 T N -1.661 112.983 114.554 0.150 0.000 2.766 149 T HA 0.029 4.378 4.350 -0.002 0.000 0.295 149 T C 1.235 175.977 174.700 0.070 0.000 1.024 149 T CA -0.167 61.992 62.100 0.099 0.000 1.018 149 T CB 0.553 69.488 68.868 0.111 0.000 1.002 149 T HN 0.378 nan 8.240 nan 0.000 0.532 150 E N 0.474 120.701 120.200 0.047 0.000 2.204 150 E HA -0.130 4.219 4.350 -0.002 0.000 0.195 150 E C 1.760 178.399 176.600 0.065 0.000 0.990 150 E CA 1.461 57.882 56.400 0.034 0.000 0.821 150 E CB -0.372 29.344 29.700 0.026 0.000 0.750 150 E HN 0.818 nan 8.360 nan 0.000 0.477 151 E N 0.445 120.693 120.200 0.081 0.000 2.072 151 E HA -0.120 4.229 4.350 -0.002 0.000 0.190 151 E C 1.909 178.587 176.600 0.131 0.000 0.982 151 E CA 1.395 57.851 56.400 0.092 0.000 0.803 151 E CB -0.213 29.537 29.700 0.083 0.000 0.755 151 E HN 0.416 nan 8.360 nan 0.000 0.453 152 E N 0.546 120.850 120.200 0.173 0.000 2.268 152 E HA -0.098 4.251 4.350 -0.002 0.000 0.195 152 E C 1.860 178.651 176.600 0.318 0.000 0.995 152 E CA 0.489 57.050 56.400 0.268 0.000 0.836 152 E CB -0.086 29.849 29.700 0.392 0.000 0.763 152 E HN 0.245 nan 8.360 nan 0.000 0.491 153 L N 0.989 122.339 121.223 0.210 0.000 2.291 153 L HA -0.047 4.292 4.340 -0.002 0.000 0.214 153 L C 1.500 178.517 176.870 0.244 0.000 1.120 153 L CA 0.464 55.416 54.840 0.186 0.000 0.799 153 L CB -0.450 41.606 42.059 -0.005 0.000 0.925 153 L HN 0.015 nan 8.230 nan 0.000 0.446 154 K N 0.666 121.178 120.400 0.187 0.000 2.412 154 K HA 0.387 4.706 4.320 -0.002 0.000 0.284 154 K C 1.108 177.811 176.600 0.171 0.000 1.046 154 K CA 0.318 56.700 56.287 0.158 0.000 0.999 154 K CB -0.479 32.088 32.500 0.111 0.000 0.941 154 K HN 0.421 nan 8.250 nan 0.000 0.474 155 G N 1.657 110.556 108.800 0.165 0.000 2.160 155 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.251 155 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.251 155 G C 0.019 175.026 174.900 0.179 0.000 1.008 155 G CA 0.164 45.347 45.100 0.138 0.000 0.724 155 G HN 1.261 nan 8.290 nan 0.000 0.514 156 F N 1.552 121.561 119.950 0.099 0.000 2.571 156 F HA 0.466 4.992 4.527 -0.002 0.000 0.384 156 F C 0.535 176.394 175.800 0.098 0.000 1.058 156 F CA 0.660 58.729 58.000 0.114 0.000 1.200 156 F CB 0.336 39.407 39.000 0.119 0.000 1.077 156 F HN 0.465 nan 8.300 nan 0.000 0.558 157 E N 7.559 127.644 120.200 -0.192 0.000 2.141 157 E HA 0.442 4.791 4.350 -0.002 0.000 0.259 157 E C -2.937 173.553 176.600 -0.183 0.000 0.883 157 E CA -2.369 53.994 56.400 -0.061 0.000 0.744 157 E CB 0.469 30.140 29.700 -0.049 0.000 1.150 157 E HN 0.445 nan 8.360 nan 0.000 0.420 158 P HA 0.143 nan 4.420 nan 0.000 0.268 158 P C -0.199 177.121 177.300 0.034 0.000 1.208 158 P CA -0.077 63.102 63.100 0.133 0.000 0.777 158 P CB 0.976 32.821 31.700 0.242 0.000 0.875 159 D N 0.008 120.443 120.400 0.057 0.000 2.422 159 D HA 0.155 4.794 4.640 -0.002 0.000 0.218 159 D C -0.140 176.198 176.300 0.064 0.000 1.047 159 D CA 0.909 54.931 54.000 0.037 0.000 0.885 159 D CB 0.336 41.170 40.800 0.057 0.000 1.035 159 D HN 0.245 nan 8.370 nan 0.000 0.502 160 F N 0.641 120.579 119.950 -0.020 0.000 2.596 160 F HA 0.303 4.829 4.527 -0.002 0.000 0.311 160 F C -0.816 174.896 175.800 -0.146 0.000 1.116 160 F CA -0.866 57.105 58.000 -0.047 0.000 0.957 160 F CB 2.065 41.062 39.000 -0.006 0.000 1.250 160 F HN -0.433 nan 8.300 nan 0.000 0.444 161 V N 4.797 124.670 119.914 -0.069 0.000 2.513 161 V HA 0.634 4.753 4.120 -0.002 0.000 0.299 161 V C -0.906 175.081 176.094 -0.180 0.000 1.035 161 V CA -0.826 61.316 62.300 -0.264 0.000 0.889 161 V CB 1.843 33.296 31.823 -0.616 0.000 0.988 161 V HN 0.473 nan 8.190 nan 0.000 0.440 162 V N 6.098 125.808 119.914 -0.340 0.000 2.407 162 V HA 0.456 4.574 4.120 -0.002 0.000 0.291 162 V C -0.398 175.595 176.094 -0.169 0.000 1.018 162 V CA -0.443 61.688 62.300 -0.281 0.000 0.842 162 V CB 1.622 33.084 31.823 -0.601 0.000 0.996 162 V HN 0.632 nan 8.190 nan 0.000 0.426 163 L N 4.697 125.854 121.223 -0.109 0.000 2.262 163 L HA 0.515 4.854 4.340 -0.002 0.000 0.288 163 L C 0.178 177.001 176.870 -0.078 0.000 1.035 163 L CA -0.281 54.510 54.840 -0.082 0.000 0.820 163 L CB 1.090 43.090 42.059 -0.099 0.000 1.204 163 L HN 0.543 nan 8.230 nan 0.000 0.424 164 N N 3.340 122.004 118.700 -0.059 0.000 2.437 164 N HA 0.345 5.084 4.740 -0.002 0.000 0.243 164 N C -0.348 175.043 175.510 -0.200 0.000 1.041 164 N CA -0.127 52.841 53.050 -0.136 0.000 0.940 164 N CB 1.782 40.181 38.487 -0.147 0.000 1.133 164 N HN 0.686 nan 8.380 nan 0.000 0.506 165 A N 2.840 125.522 122.820 -0.231 0.000 3.113 165 A HA 0.183 4.502 4.320 -0.002 0.000 0.307 165 A C 1.324 178.712 177.584 -0.328 0.000 1.025 165 A CA -0.422 51.475 52.037 -0.234 0.000 1.012 165 A CB -0.499 18.401 19.000 -0.168 0.000 1.085 165 A HN 0.664 nan 8.150 nan 0.000 0.519 166 S N 0.463 115.835 115.700 -0.546 0.000 2.400 166 S HA -0.210 4.259 4.470 -0.002 0.000 0.232 166 S C 1.538 175.793 174.600 -0.576 0.000 1.025 166 S CA 1.475 59.177 58.200 -0.830 0.000 0.993 166 S CB -0.358 61.828 63.200 -1.691 0.000 0.808 166 S HN 0.629 nan 8.310 nan 0.000 0.478 167 K N 1.538 121.725 120.400 -0.356 0.000 2.362 167 K HA 0.224 4.543 4.320 -0.002 0.000 0.200 167 K C 0.851 177.455 176.600 0.007 0.000 1.046 167 K CA 0.676 56.969 56.287 0.010 0.000 0.952 167 K CB -0.220 32.319 32.500 0.064 0.000 0.753 167 K HN 0.541 nan 8.250 nan 0.000 0.466 168 A N 2.242 125.018 122.820 -0.074 0.000 2.295 168 A HA 0.398 4.717 4.320 -0.002 0.000 0.318 168 A C -0.409 177.153 177.584 -0.037 0.000 1.134 168 A CA -0.631 51.380 52.037 -0.043 0.000 0.827 168 A CB 0.622 19.580 19.000 -0.070 0.000 1.136 168 A HN 0.171 nan 8.150 nan 0.000 0.493 169 K N -0.249 120.151 120.400 0.000 0.000 2.482 169 K HA 0.675 4.994 4.320 -0.002 0.000 0.257 169 K C -1.653 174.967 176.600 0.034 0.000 0.969 169 K CA -0.842 55.458 56.287 0.022 0.000 0.842 169 K CB 1.915 34.456 32.500 0.069 0.000 1.359 169 K HN 0.206 nan 8.250 nan 0.000 0.441 170 V N 2.551 122.502 119.914 0.060 0.000 2.270 170 V HA 0.099 4.218 4.120 -0.002 0.000 0.263 170 V C 0.800 177.022 176.094 0.213 0.000 1.066 170 V CA -0.366 61.992 62.300 0.097 0.000 0.857 170 V CB 0.116 31.995 31.823 0.094 0.000 1.099 170 V HN 0.889 nan 8.190 nan 0.000 0.476 171 E N 2.945 123.233 120.200 0.147 0.000 2.150 171 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 171 E C 1.131 177.778 176.600 0.079 0.000 0.985 171 E CA 1.185 57.680 56.400 0.158 0.000 0.814 171 E CB 0.055 29.801 29.700 0.077 0.000 0.752 171 E HN 0.854 nan 8.360 nan 0.000 0.466 172 N N 1.148 119.858 118.700 0.016 0.000 2.455 172 N HA -0.037 4.702 4.740 -0.002 0.000 0.258 172 N C 0.851 176.290 175.510 -0.120 0.000 1.158 172 N CA -0.244 52.743 53.050 -0.105 0.000 0.893 172 N CB -0.563 37.880 38.487 -0.073 0.000 1.173 172 N HN 0.176 nan 8.380 nan 0.000 0.503 173 F N 0.502 120.434 119.950 -0.029 0.000 2.202 173 F HA 0.083 4.609 4.527 -0.002 0.000 0.301 173 F C 1.823 177.594 175.800 -0.048 0.000 1.082 173 F CA 0.569 58.541 58.000 -0.048 0.000 1.313 173 F CB -0.337 38.650 39.000 -0.022 0.000 1.024 173 F HN -0.068 nan 8.300 nan 0.000 0.495 174 K N 0.985 120.902 120.400 -0.805 0.000 2.009 174 K HA -0.224 4.095 4.320 -0.002 0.000 0.210 174 K C 2.153 178.635 176.600 -0.197 0.000 1.049 174 K CA 2.141 58.141 56.287 -0.480 0.000 0.929 174 K CB -0.423 31.729 32.500 -0.580 0.000 0.714 174 K HN 0.681 nan 8.250 nan 0.000 0.440 175 E N 0.652 120.739 120.200 -0.188 0.000 2.347 175 E HA -0.134 4.215 4.350 -0.002 0.000 0.196 175 E C 1.438 177.992 176.600 -0.076 0.000 1.008 175 E CA 0.693 57.028 56.400 -0.108 0.000 0.852 175 E CB -0.085 29.556 29.700 -0.098 0.000 0.783 175 E HN 0.272 nan 8.360 nan 0.000 0.505 176 L N 0.366 121.545 121.223 -0.074 0.000 2.592 176 L HA 0.251 4.590 4.340 -0.002 0.000 0.227 176 L C 1.226 178.044 176.870 -0.086 0.000 1.127 176 L CA 0.384 55.185 54.840 -0.066 0.000 0.884 176 L CB 0.033 42.056 42.059 -0.061 0.000 1.065 176 L HN 0.472 nan 8.230 nan 0.000 0.457 177 G N 0.468 109.229 108.800 -0.065 0.000 2.136 177 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.242 177 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.242 177 G C 0.185 175.004 174.900 -0.136 0.000 0.989 177 G CA -0.021 45.044 45.100 -0.058 0.000 0.682 177 G HN 0.218 nan 8.290 nan 0.000 0.522 178 L N -0.477 120.680 121.223 -0.110 0.000 2.472 178 L HA 0.429 4.768 4.340 -0.002 0.000 0.256 178 L C 1.764 178.791 176.870 0.262 0.000 1.111 178 L CA -0.273 54.446 54.840 -0.203 0.000 0.800 178 L CB 0.554 42.541 42.059 -0.121 0.000 1.286 178 L HN 0.199 nan 8.230 nan 0.000 0.479 179 N N -1.317 117.576 118.700 0.321 0.000 2.414 179 N HA -0.019 4.720 4.740 -0.002 0.000 0.177 179 N C 0.051 175.443 175.510 -0.196 0.000 1.062 179 N CA 0.686 53.876 53.050 0.233 0.000 0.890 179 N CB 0.796 39.446 38.487 0.271 0.000 1.070 179 N HN 0.727 nan 8.380 nan 0.000 0.454 180 S N -1.123 114.212 115.700 -0.607 0.000 2.724 180 S HA 0.253 4.722 4.470 -0.002 0.000 0.278 180 S C 0.108 174.068 174.600 -1.065 0.000 1.190 180 S CA -0.699 56.717 58.200 -1.307 0.000 0.860 180 S CB 0.891 63.807 63.200 -0.473 0.000 1.206 180 S HN 0.071 nan 8.310 nan 0.000 0.507 181 E N 0.599 120.410 120.200 -0.649 0.000 2.409 181 E HA 0.050 4.399 4.350 -0.002 0.000 0.198 181 E C -0.064 176.506 176.600 -0.050 0.000 1.024 181 E CA 0.851 57.172 56.400 -0.133 0.000 0.861 181 E CB -0.113 29.608 29.700 0.034 0.000 0.788 181 E HN 0.539 nan 8.360 nan 0.000 0.521 182 T N 0.695 115.214 114.554 -0.058 0.000 2.909 182 T HA 0.522 4.871 4.350 -0.002 0.000 0.289 182 T C -0.411 174.308 174.700 0.031 0.000 1.005 182 T CA -0.388 61.716 62.100 0.005 0.000 1.084 182 T CB 1.528 70.446 68.868 0.083 0.000 0.975 182 T HN 0.078 nan 8.240 nan 0.000 0.509 183 A N 1.822 124.661 122.820 0.031 0.000 2.513 183 A HA 0.625 4.944 4.320 -0.002 0.000 0.296 183 A C -1.354 176.267 177.584 0.062 0.000 1.052 183 A CA -0.652 51.442 52.037 0.095 0.000 0.714 183 A CB 1.368 20.398 19.000 0.050 0.000 1.279 183 A HN 0.621 nan 8.150 nan 0.000 0.397 184 V N 3.024 123.019 119.914 0.136 0.000 2.340 184 V HA 0.482 4.601 4.120 -0.002 0.000 0.277 184 V C -0.409 175.726 176.094 0.067 0.000 1.017 184 V CA -0.489 61.832 62.300 0.035 0.000 0.820 184 V CB 1.040 32.920 31.823 0.094 0.000 1.028 184 V HN 0.741 nan 8.190 nan 0.000 0.436 185 V N 4.414 124.314 119.914 -0.023 0.000 2.667 185 V HA 0.638 4.757 4.120 -0.002 0.000 0.308 185 V C -0.687 175.382 176.094 -0.042 0.000 1.048 185 V CA -0.674 61.723 62.300 0.161 0.000 0.928 185 V CB 2.045 34.091 31.823 0.372 0.000 1.004 185 V HN 0.605 nan 8.190 nan 0.000 0.444 186 F N 2.224 122.338 119.950 0.273 0.000 2.520 186 F HA 0.536 5.061 4.527 -0.002 0.000 0.322 186 F C 0.218 175.936 175.800 -0.137 0.000 1.103 186 F CA -0.544 57.539 58.000 0.139 0.000 0.926 186 F CB 1.839 40.892 39.000 0.088 0.000 1.154 186 F HN 0.411 nan 8.300 nan 0.000 0.453 187 N N 3.439 122.001 118.700 -0.230 0.000 2.531 187 N HA 0.249 4.988 4.740 -0.002 0.000 0.268 187 N C -0.065 175.294 175.510 -0.252 0.000 1.023 187 N CA -0.284 52.403 53.050 -0.604 0.000 0.896 187 N CB 1.424 38.937 38.487 -1.623 0.000 1.233 187 N HN 0.552 nan 8.380 nan 0.000 0.512 188 L N 2.757 123.911 121.223 -0.115 0.000 2.478 188 L HA 0.167 4.506 4.340 -0.002 0.000 0.223 188 L C 2.138 178.962 176.870 -0.075 0.000 1.140 188 L CA 0.893 55.724 54.840 -0.015 0.000 0.842 188 L CB -0.346 41.692 42.059 -0.035 0.000 0.953 188 L HN 0.669 nan 8.230 nan 0.000 0.452 189 A N -0.541 122.193 122.820 -0.144 0.000 1.855 189 A HA -0.109 4.210 4.320 -0.002 0.000 0.213 189 A C 2.115 179.614 177.584 -0.142 0.000 1.195 189 A CA 1.085 53.056 52.037 -0.110 0.000 0.610 189 A CB -0.290 18.643 19.000 -0.112 0.000 0.837 189 A HN 0.423 nan 8.150 nan 0.000 0.444 190 E N -0.185 119.891 120.200 -0.207 0.000 2.502 190 E HA 0.048 4.397 4.350 -0.002 0.000 0.194 190 E C -0.647 175.792 176.600 -0.269 0.000 1.062 190 E CA -0.073 56.236 56.400 -0.151 0.000 0.867 190 E CB -0.081 29.596 29.700 -0.037 0.000 0.888 190 E HN 0.470 nan 8.360 nan 0.000 0.510 191 K N 0.852 120.973 120.400 -0.464 0.000 4.007 191 K HA -0.202 4.117 4.320 -0.002 0.000 0.279 191 K C -0.615 175.329 176.600 -1.093 0.000 0.919 191 K CA 0.453 56.049 56.287 -1.153 0.000 0.800 191 K CB -1.190 30.709 32.500 -1.001 0.000 1.572 191 K HN 0.228 nan 8.250 nan 0.000 0.443 192 M N 0.850 120.196 119.600 -0.424 0.000 2.470 192 M HA 0.221 4.700 4.480 -0.002 0.000 0.285 192 M C -1.749 174.770 176.300 0.366 0.000 1.213 192 M CA -0.649 54.684 55.300 0.054 0.000 0.901 192 M CB 2.313 35.010 32.600 0.161 0.000 1.718 192 M HN 0.283 nan 8.290 nan 0.000 0.469 193 Q N 5.029 124.989 119.800 0.266 0.000 2.340 193 Q HA 0.703 5.042 4.340 -0.002 0.000 0.268 193 Q C -1.780 174.195 176.000 -0.041 0.000 1.031 193 Q CA -0.773 55.039 55.803 0.016 0.000 0.804 193 Q CB 1.842 30.542 28.738 -0.062 0.000 1.286 193 Q HN 0.805 nan 8.270 nan 0.000 0.448 194 I N 1.384 121.897 120.570 -0.095 0.000 2.509 194 I HA 0.571 4.740 4.170 -0.002 0.000 0.293 194 I C -0.877 175.146 176.117 -0.155 0.000 1.020 194 I CA -1.154 60.070 61.300 -0.126 0.000 1.088 194 I CB 1.715 39.605 38.000 -0.184 0.000 1.267 194 I HN 0.526 nan 8.210 nan 0.000 0.430 195 I N 6.709 127.191 120.570 -0.148 0.000 2.382 195 I HA 0.439 4.608 4.170 -0.002 0.000 0.285 195 I C -0.786 175.218 176.117 -0.189 0.000 1.007 195 I CA -0.398 60.810 61.300 -0.153 0.000 1.142 195 I CB 1.699 39.607 38.000 -0.152 0.000 1.289 195 I HN 0.443 nan 8.210 nan 0.000 0.453 196 L N 6.125 127.251 121.223 -0.163 0.000 2.356 196 L HA 0.434 4.773 4.340 -0.002 0.000 0.277 196 L C 0.220 176.982 176.870 -0.180 0.000 0.996 196 L CA -0.687 54.052 54.840 -0.169 0.000 0.822 196 L CB 1.520 43.511 42.059 -0.114 0.000 1.256 196 L HN 0.641 nan 8.230 nan 0.000 0.413 197 N N 0.957 119.517 118.700 -0.233 0.000 2.738 197 N HA -0.206 4.533 4.740 -0.002 0.000 0.249 197 N C -0.792 174.406 175.510 -0.520 0.000 1.047 197 N CA 1.307 54.216 53.050 -0.235 0.000 0.707 197 N CB -0.426 38.025 38.487 -0.060 0.000 0.937 197 N HN 0.806 nan 8.380 nan 0.000 0.545 198 T N -1.187 112.962 114.554 -0.674 0.000 3.578 198 T HA 0.408 4.757 4.350 -0.002 0.000 0.343 198 T C -0.570 173.848 174.700 -0.471 0.000 1.126 198 T CA -0.428 61.172 62.100 -0.833 0.000 1.092 198 T CB -0.082 68.608 68.868 -0.296 0.000 1.160 198 T HN 0.267 nan 8.240 nan 0.000 0.469 199 W N 3.327 124.470 121.300 -0.261 0.000 3.239 199 W HA 0.363 5.021 4.660 -0.002 0.000 0.348 199 W C 0.194 176.819 176.519 0.177 0.000 1.183 199 W CA -0.787 56.574 57.345 0.026 0.000 1.819 199 W CB -0.162 29.374 29.460 0.126 0.000 1.091 199 W HN 0.672 nan 8.180 nan 0.000 0.629 200 Y N 1.491 121.924 120.300 0.223 0.000 2.544 200 Y HA 0.279 4.828 4.550 -0.002 0.000 0.330 200 Y C 1.620 177.523 175.900 0.005 0.000 1.136 200 Y CA 0.408 58.613 58.100 0.174 0.000 1.417 200 Y CB 0.894 39.467 38.460 0.188 0.000 1.229 200 Y HN 0.064 nan 8.280 nan 0.000 0.532 201 G N 4.029 112.481 108.800 -0.580 0.000 2.440 201 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.218 201 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.218 201 G C 1.677 175.798 174.900 -1.298 0.000 1.154 201 G CA 0.683 45.073 45.100 -1.183 0.000 0.767 201 G HN 0.978 nan 8.290 nan 0.000 0.552 202 G N 0.596 108.694 108.800 -1.169 0.000 2.499 202 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.221 202 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.221 202 G C 1.581 176.461 174.900 -0.033 0.000 1.109 202 G CA 1.090 45.922 45.100 -0.447 0.000 0.749 202 G HN 0.409 nan 8.290 nan 0.000 0.568 203 E N 0.113 120.333 120.200 0.033 0.000 2.204 203 E HA -0.044 4.305 4.350 -0.002 0.000 0.195 203 E C 2.435 179.125 176.600 0.150 0.000 0.990 203 E CA 0.592 57.090 56.400 0.164 0.000 0.821 203 E CB -0.252 29.530 29.700 0.137 0.000 0.750 203 E HN 0.518 nan 8.360 nan 0.000 0.477 204 M N 0.198 119.818 119.600 0.033 0.000 2.492 204 M HA -0.087 4.392 4.480 -0.002 0.000 0.262 204 M C 1.916 178.513 176.300 0.495 0.000 1.090 204 M CA 1.132 56.567 55.300 0.226 0.000 1.110 204 M CB 0.077 32.678 32.600 0.000 0.000 1.407 204 M HN 0.019 nan 8.290 nan 0.000 0.470 205 K N -1.271 119.332 120.400 0.339 0.000 2.350 205 K HA 0.151 4.470 4.320 -0.002 0.000 0.196 205 K C 1.652 178.398 176.600 0.243 0.000 1.084 205 K CA -0.098 56.358 56.287 0.282 0.000 0.967 205 K CB 0.049 32.516 32.500 -0.056 0.000 0.950 205 K HN -0.104 nan 8.250 nan 0.000 0.512 206 K N 1.405 121.933 120.400 0.214 0.000 2.288 206 K HA 0.033 4.352 4.320 -0.002 0.000 0.201 206 K C 2.133 178.946 176.600 0.355 0.000 1.048 206 K CA 1.338 57.770 56.287 0.241 0.000 0.956 206 K CB -0.291 32.366 32.500 0.263 0.000 0.746 206 K HN 0.411 nan 8.250 nan 0.000 0.461 207 G N 1.372 110.428 108.800 0.425 0.000 2.453 207 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.215 207 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.215 207 G C 1.475 176.544 174.900 0.283 0.000 1.201 207 G CA 0.469 45.900 45.100 0.552 0.000 0.784 207 G HN 0.116 nan 8.290 nan 0.000 0.545 208 M N -0.039 119.752 119.600 0.319 0.000 2.296 208 M HA 0.104 4.583 4.480 -0.002 0.000 0.265 208 M C 2.224 178.653 176.300 0.215 0.000 1.064 208 M CA 0.359 55.769 55.300 0.183 0.000 1.109 208 M CB -1.131 31.676 32.600 0.345 0.000 1.396 208 M HN 0.280 nan 8.290 nan 0.000 0.430 209 F N 1.403 121.421 119.950 0.114 0.000 2.102 209 F HA -0.147 4.379 4.527 -0.002 0.000 0.298 209 F C 2.385 178.235 175.800 0.084 0.000 1.105 209 F CA 1.416 59.485 58.000 0.116 0.000 1.239 209 F CB -0.644 38.361 39.000 0.009 0.000 0.991 209 F HN 0.082 nan 8.300 nan 0.000 0.474 210 S N 0.317 115.990 115.700 -0.046 0.000 2.383 210 S HA -0.198 4.271 4.470 -0.002 0.000 0.229 210 S C 2.037 176.494 174.600 -0.238 0.000 1.030 210 S CA 1.547 59.611 58.200 -0.227 0.000 1.002 210 S CB -0.262 62.750 63.200 -0.312 0.000 0.829 210 S HN 0.314 nan 8.310 nan 0.000 0.467 211 M N 0.561 120.023 119.600 -0.229 0.000 2.156 211 M HA 0.100 4.579 4.480 -0.002 0.000 0.264 211 M C 1.983 178.300 176.300 0.028 0.000 1.067 211 M CA 1.169 56.354 55.300 -0.192 0.000 1.131 211 M CB -1.134 31.259 32.600 -0.346 0.000 1.368 211 M HN 0.308 nan 8.290 nan 0.000 0.416 212 M N 0.258 119.881 119.600 0.039 0.000 2.213 212 M HA -0.142 4.337 4.480 -0.002 0.000 0.263 212 M C 1.297 177.661 176.300 0.107 0.000 1.062 212 M CA 1.171 56.503 55.300 0.053 0.000 1.105 212 M CB -1.577 30.894 32.600 -0.216 0.000 1.385 212 M HN 0.258 nan 8.290 nan 0.000 0.417 213 N N -0.197 118.526 118.700 0.038 0.000 2.550 213 N HA -0.079 4.660 4.740 -0.002 0.000 0.186 213 N C 1.284 176.896 175.510 0.171 0.000 1.110 213 N CA 0.694 53.821 53.050 0.127 0.000 0.912 213 N CB -0.208 38.248 38.487 -0.052 0.000 0.968 213 N HN 0.309 nan 8.380 nan 0.000 0.448 214 F N -0.377 119.485 119.950 -0.145 0.000 2.315 214 F HA 0.120 4.646 4.527 -0.002 0.000 0.284 214 F C 1.692 177.327 175.800 -0.276 0.000 1.049 214 F CA 0.552 58.374 58.000 -0.296 0.000 1.323 214 F CB -0.353 38.310 39.000 -0.562 0.000 1.113 214 F HN -0.123 nan 8.300 nan 0.000 0.544 215 Y N -0.131 120.180 120.300 0.017 0.000 2.184 215 Y HA -0.145 4.404 4.550 -0.002 0.000 0.290 215 Y C 2.199 178.056 175.900 -0.072 0.000 1.129 215 Y CA 0.921 58.974 58.100 -0.078 0.000 1.144 215 Y CB -0.718 37.779 38.460 0.062 0.000 0.995 215 Y HN 0.021 nan 8.280 nan 0.000 0.513 216 L N 0.161 121.482 121.223 0.164 0.000 1.989 216 L HA -0.165 4.174 4.340 -0.002 0.000 0.211 216 L C -0.577 176.334 176.870 0.069 0.000 1.071 216 L CA 2.140 57.075 54.840 0.160 0.000 0.749 216 L CB -1.968 40.251 42.059 0.266 0.000 0.890 216 L HN 0.090 nan 8.230 nan 0.000 0.431 217 P HA -0.153 nan 4.420 nan 0.000 0.218 217 P C 1.891 179.098 177.300 -0.155 0.000 1.148 217 P CA 1.207 64.231 63.100 -0.125 0.000 0.822 217 P CB -0.006 31.489 31.700 -0.341 0.000 0.784 218 L N -1.193 119.916 121.223 -0.190 0.000 2.456 218 L HA -0.101 4.238 4.340 -0.002 0.000 0.224 218 L C 1.643 178.462 176.870 -0.086 0.000 1.148 218 L CA 1.204 55.931 54.840 -0.187 0.000 0.825 218 L CB -0.636 41.255 42.059 -0.281 0.000 0.937 218 L HN 0.063 nan 8.230 nan 0.000 0.450 219 Q N -0.605 119.175 119.800 -0.034 0.000 2.188 219 Q HA 0.213 4.552 4.340 -0.002 0.000 0.212 219 Q C 1.202 177.210 176.000 0.013 0.000 0.846 219 Q CA 0.383 56.188 55.803 0.005 0.000 0.989 219 Q CB 1.050 29.815 28.738 0.044 0.000 1.114 219 Q HN 0.434 nan 8.270 nan 0.000 0.488 220 G N 1.397 110.189 108.800 -0.013 0.000 2.155 220 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.257 220 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.257 220 G C 0.093 175.008 174.900 0.025 0.000 0.983 220 G CA 0.037 45.129 45.100 -0.013 0.000 0.676 220 G HN 0.376 nan 8.290 nan 0.000 0.528 221 I N 1.348 121.966 120.570 0.080 0.000 2.336 221 I HA 0.579 4.748 4.170 -0.002 0.000 0.292 221 I C 0.911 177.142 176.117 0.190 0.000 0.991 221 I CA -0.559 60.847 61.300 0.177 0.000 1.227 221 I CB 1.666 39.836 38.000 0.282 0.000 1.366 221 I HN 0.253 nan 8.210 nan 0.000 0.466 222 A N 5.380 128.324 122.820 0.207 0.000 2.425 222 A HA 0.693 5.012 4.320 -0.002 0.000 0.249 222 A C 0.074 177.884 177.584 0.377 0.000 1.084 222 A CA -0.262 51.934 52.037 0.266 0.000 0.781 222 A CB 0.386 19.541 19.000 0.258 0.000 1.019 222 A HN 0.819 nan 8.150 nan 0.000 0.490 223 A N 3.130 126.227 122.820 0.461 0.000 2.304 223 A HA 0.706 5.025 4.320 -0.002 0.000 0.314 223 A C -0.319 177.590 177.584 0.542 0.000 1.187 223 A CA -0.440 51.917 52.037 0.532 0.000 0.810 223 A CB 0.346 19.671 19.000 0.541 0.000 1.183 223 A HN 0.832 nan 8.150 nan 0.000 0.487 224 M N 2.603 122.474 119.600 0.453 0.000 2.395 224 M HA 0.318 4.797 4.480 -0.002 0.000 0.307 224 M C -0.337 176.300 176.300 0.560 0.000 1.091 224 M CA -0.311 55.334 55.300 0.574 0.000 0.919 224 M CB 2.222 35.056 32.600 0.390 0.000 1.662 224 M HN 0.833 nan 8.290 nan 0.000 0.440 225 H N 3.602 123.045 119.070 0.622 0.000 3.014 225 H HA 0.462 5.017 4.556 -0.002 0.000 0.266 225 H C -1.311 174.139 175.328 0.203 0.000 1.455 225 H CA -0.478 55.846 56.048 0.461 0.000 1.402 225 H CB 0.275 30.411 29.762 0.625 0.000 1.626 225 H HN 0.916 nan 8.280 nan 0.000 0.520 226 C N 2.316 121.558 119.300 -0.097 0.000 3.311 226 C HA 0.622 5.081 4.460 -0.002 0.000 0.325 226 C C -0.123 174.780 174.990 -0.145 0.000 1.352 226 C CA -0.826 58.019 59.018 -0.289 0.000 1.308 226 C CB 1.330 28.624 27.740 -0.743 0.000 1.619 226 C HN 0.720 nan 8.230 nan 0.000 0.469 227 S N 1.287 116.896 115.700 -0.151 0.000 2.722 227 S HA 0.955 5.424 4.470 -0.002 0.000 0.292 227 S C -0.349 174.105 174.600 -0.244 0.000 1.135 227 S CA 0.089 58.214 58.200 -0.125 0.000 1.003 227 S CB 1.593 64.703 63.200 -0.150 0.000 1.067 227 S HN 2.640 nan 8.310 nan 0.000 0.546 228 A N 1.232 123.863 122.820 -0.314 0.000 2.555 228 A HA 0.709 5.028 4.320 -0.002 0.000 0.297 228 A C -0.829 176.667 177.584 -0.147 0.000 1.060 228 A CA -0.959 50.895 52.037 -0.305 0.000 0.710 228 A CB 0.694 19.252 19.000 -0.736 0.000 1.282 228 A HN 1.152 nan 8.150 nan 0.000 0.399 229 N N -0.308 118.363 118.700 -0.048 0.000 2.972 229 N HA 0.816 5.555 4.740 -0.002 0.000 0.262 229 N C -0.619 174.864 175.510 -0.046 0.000 1.478 229 N CA -0.209 52.823 53.050 -0.030 0.000 0.841 229 N CB 2.113 40.602 38.487 0.004 0.000 1.512 229 N HN 0.792 nan 8.380 nan 0.000 0.548 230 T N -2.939 111.594 114.554 -0.035 0.000 2.864 230 T HA 0.382 4.731 4.350 -0.002 0.000 0.289 230 T C -0.870 173.814 174.700 -0.027 0.000 1.082 230 T CA -0.716 61.359 62.100 -0.042 0.000 1.009 230 T CB 1.105 69.950 68.868 -0.039 0.000 1.234 230 T HN 0.652 nan 8.240 nan 0.000 0.526 231 D N 0.283 120.666 120.400 -0.029 0.000 2.393 231 D HA 0.184 4.823 4.640 -0.002 0.000 0.246 231 D C 1.445 177.735 176.300 -0.018 0.000 1.275 231 D CA -0.832 53.154 54.000 -0.023 0.000 0.979 231 D CB 0.216 41.001 40.800 -0.025 0.000 1.101 231 D HN 0.475 nan 8.370 nan 0.000 0.505 232 L N -0.601 120.613 121.223 -0.016 0.000 2.450 232 L HA -0.094 4.245 4.340 -0.002 0.000 0.224 232 L C 1.720 178.585 176.870 -0.009 0.000 1.149 232 L CA 0.957 55.790 54.840 -0.012 0.000 0.816 232 L CB -0.588 41.464 42.059 -0.013 0.000 0.932 232 L HN 0.428 nan 8.230 nan 0.000 0.449 233 E N 0.220 120.414 120.200 -0.011 0.000 2.385 233 E HA 0.038 4.387 4.350 -0.002 0.000 0.194 233 E C 1.560 178.156 176.600 -0.006 0.000 1.013 233 E CA 0.851 57.246 56.400 -0.008 0.000 0.866 233 E CB 0.303 29.997 29.700 -0.009 0.000 0.832 233 E HN 0.460 nan 8.360 nan 0.000 0.500 234 G N 1.735 110.529 108.800 -0.010 0.000 2.130 234 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.216 234 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.216 234 G C 0.163 175.053 174.900 -0.016 0.000 0.999 234 G CA 0.402 45.496 45.100 -0.010 0.000 0.686 234 G HN 0.219 nan 8.290 nan 0.000 0.515 235 K N -0.850 119.537 120.400 -0.022 0.000 2.279 235 K HA 0.595 4.914 4.320 -0.002 0.000 0.238 235 K C 0.643 177.218 176.600 -0.041 0.000 1.084 235 K CA -0.708 55.563 56.287 -0.027 0.000 0.885 235 K CB 0.773 33.262 32.500 -0.017 0.000 1.319 235 K HN 0.154 nan 8.250 nan 0.000 0.494 236 N N 0.767 119.440 118.700 -0.045 0.000 2.714 236 N HA -0.155 4.584 4.740 -0.002 0.000 0.253 236 N C -1.204 174.253 175.510 -0.090 0.000 1.024 236 N CA 0.173 53.188 53.050 -0.059 0.000 0.726 236 N CB -1.025 37.434 38.487 -0.048 0.000 0.908 236 N HN 0.444 nan 8.380 nan 0.000 0.542 237 T N 0.806 115.289 114.554 -0.118 0.000 2.946 237 T HA 0.361 4.710 4.350 -0.002 0.000 0.311 237 T C 0.651 175.219 174.700 -0.221 0.000 1.063 237 T CA 0.427 62.424 62.100 -0.172 0.000 1.139 237 T CB 0.975 69.703 68.868 -0.233 0.000 0.994 237 T HN 0.430 nan 8.240 nan 0.000 0.547 238 A N 3.144 125.820 122.820 -0.240 0.000 2.414 238 A HA 0.819 5.138 4.320 -0.002 0.000 0.306 238 A C -0.452 176.877 177.584 -0.426 0.000 1.054 238 A CA -1.006 50.820 52.037 -0.352 0.000 0.724 238 A CB 1.041 19.820 19.000 -0.368 0.000 1.267 238 A HN 0.917 nan 8.150 nan 0.000 0.418 239 I N -1.939 118.299 120.570 -0.554 0.000 2.689 239 I HA 0.824 4.993 4.170 -0.002 0.000 0.299 239 I C -1.656 174.104 176.117 -0.594 0.000 1.059 239 I CA -0.904 60.105 61.300 -0.483 0.000 1.055 239 I CB 2.067 39.788 38.000 -0.464 0.000 1.243 239 I HN 0.448 nan 8.210 nan 0.000 0.425 240 F N 4.559 124.339 119.950 -0.283 0.000 2.430 240 F HA 0.515 5.041 4.527 -0.002 0.000 0.362 240 F C -0.459 175.232 175.800 -0.183 0.000 1.103 240 F CA -0.499 57.402 58.000 -0.165 0.000 1.045 240 F CB 1.172 40.078 39.000 -0.157 0.000 1.276 240 F HN 0.297 nan 8.300 nan 0.000 0.444 241 F N 1.570 121.609 119.950 0.147 0.000 2.389 241 F HA 0.712 5.238 4.527 -0.002 0.000 0.337 241 F C 0.774 176.534 175.800 -0.068 0.000 1.112 241 F CA -0.336 57.736 58.000 0.120 0.000 1.192 241 F CB 1.499 40.672 39.000 0.288 0.000 1.185 241 F HN 0.522 nan 8.300 nan 0.000 0.552 242 G N 2.743 111.648 108.800 0.174 0.000 2.473 242 G HA2 0.294 4.253 3.960 -0.002 0.000 0.298 242 G HA3 0.294 4.253 3.960 -0.002 0.000 0.298 242 G C -1.941 173.095 174.900 0.227 0.000 1.575 242 G CA -0.981 44.189 45.100 0.117 0.000 0.846 242 G HN 0.683 nan 8.290 nan 0.000 0.585 243 L N 0.986 122.432 121.223 0.371 0.000 2.472 243 L HA 0.406 4.745 4.340 -0.002 0.000 0.260 243 L C 1.153 178.233 176.870 0.350 0.000 1.209 243 L CA -0.600 54.498 54.840 0.430 0.000 0.817 243 L CB 0.922 43.161 42.059 0.301 0.000 1.106 243 L HN 0.651 nan 8.230 nan 0.000 0.479 244 S N 1.301 117.273 115.700 0.453 0.000 2.642 244 S HA 0.046 4.514 4.470 -0.002 0.000 0.308 244 S C 0.962 175.673 174.600 0.184 0.000 1.255 244 S CA 0.519 58.924 58.200 0.342 0.000 1.057 244 S CB 0.211 63.606 63.200 0.325 0.000 0.785 244 S HN 1.073 nan 8.310 nan 0.000 0.500 245 G N 2.457 111.332 108.800 0.125 0.000 2.187 245 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.261 245 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.261 245 G C 0.676 175.596 174.900 0.033 0.000 1.000 245 G CA 0.809 45.945 45.100 0.060 0.000 0.718 245 G HN 1.073 nan 8.290 nan 0.000 0.519 246 T N -3.780 110.797 114.554 0.039 0.000 3.060 246 T HA 0.495 4.844 4.350 -0.002 0.000 0.249 246 T C 1.871 176.550 174.700 -0.034 0.000 1.079 246 T CA 1.407 63.515 62.100 0.013 0.000 1.013 246 T CB 0.765 69.671 68.868 0.063 0.000 0.975 246 T HN 1.931 nan 8.240 nan 0.000 0.518 247 G N 1.078 109.845 108.800 -0.056 0.000 2.613 247 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.199 247 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.199 247 G C 0.875 175.684 174.900 -0.153 0.000 0.991 247 G CA 0.074 45.114 45.100 -0.100 0.000 0.756 247 G HN 0.401 nan 8.290 nan 0.000 0.515 248 K N 0.309 120.628 120.400 -0.135 0.000 2.020 248 K HA -0.092 4.227 4.320 -0.002 0.000 0.212 248 K C 2.471 178.912 176.600 -0.264 0.000 1.050 248 K CA 2.012 58.182 56.287 -0.195 0.000 0.929 248 K CB -0.392 32.012 32.500 -0.161 0.000 0.714 248 K HN 0.285 nan 8.250 nan 0.000 0.443 249 T N 0.761 115.204 114.554 -0.187 0.000 2.737 249 T HA -0.108 4.241 4.350 -0.002 0.000 0.265 249 T C 2.015 176.598 174.700 -0.195 0.000 1.038 249 T CA 1.743 63.739 62.100 -0.173 0.000 1.144 249 T CB -0.368 68.427 68.868 -0.121 0.000 0.866 249 T HN 0.284 nan 8.240 nan 0.000 0.434 250 T N 2.646 117.093 114.554 -0.179 0.000 2.622 250 T HA -0.018 4.331 4.350 -0.002 0.000 0.266 250 T C 1.921 176.481 174.700 -0.234 0.000 1.047 250 T CA 1.108 63.104 62.100 -0.174 0.000 1.159 250 T CB -0.512 68.268 68.868 -0.147 0.000 0.863 250 T HN 0.254 nan 8.240 nan 0.000 0.422 251 L N 1.517 122.548 121.223 -0.320 0.000 2.291 251 L HA -0.007 4.332 4.340 -0.002 0.000 0.214 251 L C 2.673 179.133 176.870 -0.683 0.000 1.120 251 L CA 0.938 55.519 54.840 -0.432 0.000 0.799 251 L CB -0.585 41.229 42.059 -0.409 0.000 0.925 251 L HN 0.362 nan 8.230 nan 0.000 0.446 252 S N -2.495 112.757 115.700 -0.747 0.000 2.522 252 S HA -0.033 4.436 4.470 -0.002 0.000 0.227 252 S C 1.066 175.479 174.600 -0.313 0.000 0.986 252 S CA 0.050 57.843 58.200 -0.678 0.000 0.929 252 S CB -0.504 62.389 63.200 -0.510 0.000 0.769 252 S HN 0.230 nan 8.310 nan 0.000 0.529 253 T N 3.721 118.123 114.554 -0.253 0.000 2.855 253 T HA 0.326 4.675 4.350 -0.002 0.000 0.290 253 T C -0.851 173.770 174.700 -0.132 0.000 0.941 253 T CA -0.121 61.888 62.100 -0.150 0.000 1.030 253 T CB 0.047 68.841 68.868 -0.122 0.000 0.935 253 T HN 0.292 nan 8.240 nan 0.000 0.564 254 D N 3.602 123.941 120.400 -0.102 0.000 2.896 254 D HA 0.259 4.898 4.640 -0.002 0.000 0.241 254 D C -1.798 174.468 176.300 -0.055 0.000 1.188 254 D CA -2.174 51.779 54.000 -0.078 0.000 0.879 254 D CB 2.779 43.538 40.800 -0.069 0.000 1.553 254 D HN 0.088 nan 8.370 nan 0.000 0.515 255 P HA -0.065 nan 4.420 nan 0.000 0.223 255 P C 0.362 177.643 177.300 -0.033 0.000 1.151 255 P CA 0.742 63.818 63.100 -0.040 0.000 0.787 255 P CB 0.437 32.112 31.700 -0.042 0.000 0.788 256 K N -0.684 119.696 120.400 -0.034 0.000 2.437 256 K HA 0.175 4.494 4.320 -0.002 0.000 0.198 256 K C 0.968 177.553 176.600 -0.024 0.000 1.024 256 K CA -0.032 56.238 56.287 -0.028 0.000 1.148 256 K CB 0.347 32.829 32.500 -0.029 0.000 0.860 256 K HN 0.111 nan 8.250 nan 0.000 0.515 257 R N 0.654 121.139 120.500 -0.025 0.000 2.854 257 R HA 0.402 4.741 4.340 -0.002 0.000 0.271 257 R C -1.161 175.128 176.300 -0.018 0.000 0.994 257 R CA -1.188 54.900 56.100 -0.020 0.000 0.945 257 R CB 1.397 31.688 30.300 -0.016 0.000 1.194 257 R HN -0.093 nan 8.270 nan 0.000 0.476 258 L N 2.279 123.493 121.223 -0.013 0.000 2.298 258 L HA 0.317 4.656 4.340 -0.002 0.000 0.284 258 L C -0.388 176.478 176.870 -0.007 0.000 1.013 258 L CA -0.444 54.392 54.840 -0.006 0.000 0.824 258 L CB 1.361 43.420 42.059 -0.001 0.000 1.221 258 L HN 0.349 nan 8.230 nan 0.000 0.418 259 L N 5.148 126.369 121.223 -0.002 0.000 2.410 259 L HA 0.175 4.514 4.340 -0.002 0.000 0.273 259 L C 0.932 177.814 176.870 0.020 0.000 1.144 259 L CA 0.673 55.511 54.840 -0.003 0.000 0.863 259 L CB 0.972 43.029 42.059 -0.002 0.000 1.140 259 L HN 0.699 nan 8.230 nan 0.000 0.463 260 I N 3.961 124.541 120.570 0.017 0.000 2.429 260 I HA 0.159 4.328 4.170 -0.002 0.000 0.247 260 I C 1.088 177.299 176.117 0.157 0.000 1.099 260 I CA 0.663 62.002 61.300 0.065 0.000 1.422 260 I CB 0.114 38.122 38.000 0.013 0.000 1.112 260 I HN 0.719 nan 8.210 nan 0.000 0.430 261 G N 0.173 109.114 108.800 0.236 0.000 2.547 261 G HA2 0.241 4.200 3.960 -0.002 0.000 0.291 261 G HA3 0.241 4.200 3.960 -0.002 0.000 0.291 261 G C -1.238 173.787 174.900 0.209 0.000 1.471 261 G CA -0.019 45.227 45.100 0.244 0.000 0.798 261 G HN 0.127 nan 8.290 nan 0.000 0.504 262 D N -1.510 118.919 120.400 0.049 0.000 2.433 262 D HA 0.184 4.823 4.640 -0.002 0.000 0.211 262 D C 0.556 176.823 176.300 -0.054 0.000 1.114 262 D CA 0.422 54.411 54.000 -0.018 0.000 0.837 262 D CB 1.370 42.117 40.800 -0.089 0.000 0.984 262 D HN 0.400 nan 8.370 nan 0.000 0.505 263 D N -0.399 119.945 120.400 -0.094 0.000 2.097 263 D HA 0.071 4.710 4.640 -0.002 0.000 0.325 263 D C -0.596 175.519 176.300 -0.308 0.000 1.087 263 D CA 0.186 54.073 54.000 -0.188 0.000 0.917 263 D CB 0.777 41.450 40.800 -0.210 0.000 1.784 263 D HN 0.036 nan 8.370 nan 0.000 0.532 264 E N -0.153 119.701 120.200 -0.576 0.000 2.216 264 E HA 0.481 4.830 4.350 -0.002 0.000 0.260 264 E C -1.316 174.549 176.600 -1.226 0.000 0.880 264 E CA -0.542 55.366 56.400 -0.820 0.000 0.765 264 E CB 1.853 31.016 29.700 -0.896 0.000 1.174 264 E HN 0.224 nan 8.360 nan 0.000 0.417 265 H N 0.218 118.744 119.070 -0.906 0.000 2.961 265 H HA 0.605 5.160 4.556 -0.002 0.000 0.371 265 H C -0.164 174.555 175.328 -1.015 0.000 1.190 265 H CA -0.838 54.605 56.048 -1.010 0.000 1.138 265 H CB 2.116 31.553 29.762 -0.542 0.000 1.816 265 H HN 0.567 nan 8.280 nan 0.000 0.551 266 G N -0.047 108.151 108.800 -1.003 0.000 2.489 266 G HA2 0.375 4.334 3.960 -0.002 0.000 0.327 266 G HA3 0.375 4.334 3.960 -0.002 0.000 0.327 266 G C -1.632 173.035 174.900 -0.390 0.000 1.189 266 G CA -0.529 44.178 45.100 -0.656 0.000 0.962 266 G HN 0.494 nan 8.290 nan 0.000 0.486 267 W N 2.986 124.243 121.300 -0.070 0.000 2.563 267 W HA 0.370 5.030 4.660 -0.002 0.000 0.301 267 W C -1.001 175.659 176.519 0.235 0.000 1.006 267 W CA -1.716 55.687 57.345 0.095 0.000 1.382 267 W CB 0.916 30.420 29.460 0.074 0.000 1.262 267 W HN 0.769 nan 8.180 nan 0.000 0.403 268 D N 1.159 121.992 120.400 0.722 0.000 2.560 268 D HA 0.226 4.865 4.640 -0.002 0.000 0.277 268 D C 0.838 177.354 176.300 0.359 0.000 1.194 268 D CA -0.131 54.151 54.000 0.470 0.000 1.092 268 D CB 0.607 41.670 40.800 0.438 0.000 1.169 268 D HN 0.026 nan 8.370 nan 0.000 0.607 269 D N -0.779 119.753 120.400 0.220 0.000 2.149 269 D HA -0.164 4.475 4.640 -0.002 0.000 0.198 269 D C 1.238 177.649 176.300 0.185 0.000 0.990 269 D CA 1.102 55.198 54.000 0.160 0.000 0.839 269 D CB -0.103 40.756 40.800 0.098 0.000 0.948 269 D HN 0.492 nan 8.370 nan 0.000 0.460 270 D N -0.465 120.050 120.400 0.192 0.000 2.162 270 D HA 0.004 4.643 4.640 -0.002 0.000 0.203 270 D C 1.128 177.552 176.300 0.206 0.000 0.967 270 D CA 1.288 55.386 54.000 0.163 0.000 0.840 270 D CB 0.760 41.627 40.800 0.112 0.000 0.972 270 D HN 0.272 nan 8.370 nan 0.000 0.482 271 G N -0.573 108.411 108.800 0.307 0.000 2.441 271 G HA2 0.114 4.073 3.960 -0.002 0.000 0.222 271 G HA3 0.114 4.073 3.960 -0.002 0.000 0.222 271 G C -1.559 173.453 174.900 0.186 0.000 1.254 271 G CA -0.103 45.129 45.100 0.221 0.000 0.959 271 G HN 0.025 nan 8.290 nan 0.000 0.474 272 V N 1.604 121.477 119.914 -0.068 0.000 2.394 272 V HA 0.713 4.832 4.120 -0.002 0.000 0.282 272 V C -0.355 175.819 176.094 0.133 0.000 1.031 272 V CA -0.221 62.001 62.300 -0.130 0.000 0.881 272 V CB 0.227 31.803 31.823 -0.413 0.000 0.982 272 V HN 0.934 nan 8.190 nan 0.000 0.451 273 F N 1.937 121.955 119.950 0.114 0.000 2.576 273 F HA 0.584 5.110 4.527 -0.002 0.000 0.313 273 F C -0.401 175.506 175.800 0.180 0.000 1.078 273 F CA -1.170 56.926 58.000 0.161 0.000 0.921 273 F CB 1.494 40.602 39.000 0.180 0.000 1.232 273 F HN 0.426 nan 8.300 nan 0.000 0.459 274 N N 1.741 120.589 118.700 0.247 0.000 2.524 274 N HA 0.308 5.047 4.740 -0.002 0.000 0.283 274 N C 0.008 175.642 175.510 0.207 0.000 1.142 274 N CA -0.730 52.238 53.050 -0.136 0.000 0.984 274 N CB 0.856 39.295 38.487 -0.080 0.000 1.155 274 N HN 0.775 nan 8.380 nan 0.000 0.467 275 F N 0.352 120.218 119.950 -0.139 0.000 2.530 275 F HA 0.113 4.639 4.527 -0.002 0.000 0.292 275 F C 0.693 176.471 175.800 -0.038 0.000 1.109 275 F CA -0.159 57.858 58.000 0.028 0.000 1.450 275 F CB 0.405 39.415 39.000 0.017 0.000 1.114 275 F HN 0.432 nan 8.300 nan 0.000 0.560 276 E N -0.363 119.833 120.200 -0.007 0.000 2.239 276 E HA 0.384 4.733 4.350 -0.002 0.000 0.261 276 E C 0.295 176.852 176.600 -0.072 0.000 1.016 276 E CA -0.483 55.827 56.400 -0.150 0.000 0.882 276 E CB 1.222 30.720 29.700 -0.336 0.000 1.190 276 E HN 0.060 nan 8.360 nan 0.000 0.415 277 G N -0.112 108.628 108.800 -0.100 0.000 3.651 277 G HA2 0.479 4.437 3.960 -0.002 0.000 0.279 277 G HA3 0.479 4.437 3.960 -0.002 0.000 0.279 277 G C 0.061 174.874 174.900 -0.144 0.000 1.024 277 G CA 0.292 45.370 45.100 -0.037 0.000 0.813 277 G HN 0.563 nan 8.290 nan 0.000 0.518 278 G N -1.306 107.350 108.800 -0.240 0.000 2.606 278 G HA2 0.442 4.401 3.960 -0.002 0.000 0.300 278 G HA3 0.442 4.401 3.960 -0.002 0.000 0.300 278 G C -1.638 173.030 174.900 -0.388 0.000 1.360 278 G CA -0.454 44.445 45.100 -0.334 0.000 0.783 278 G HN 0.300 nan 8.290 nan 0.000 0.484 279 C N -0.554 118.404 119.300 -0.571 0.000 2.441 279 C HA 0.565 5.024 4.460 -0.002 0.000 0.318 279 C C -0.881 173.738 174.990 -0.619 0.000 1.222 279 C CA -0.691 58.003 59.018 -0.539 0.000 1.474 279 C CB 0.777 28.253 27.740 -0.440 0.000 2.125 279 C HN 0.616 nan 8.230 nan 0.000 0.479 280 Y N 2.865 122.874 120.300 -0.485 0.000 2.958 280 Y HA 0.573 5.122 4.550 -0.002 0.000 0.336 280 Y C 0.413 176.181 175.900 -0.220 0.000 1.160 280 Y CA -0.816 57.069 58.100 -0.358 0.000 1.292 280 Y CB -0.311 38.012 38.460 -0.229 0.000 1.306 280 Y HN 0.842 nan 8.280 nan 0.000 0.547 281 A N 4.126 126.782 122.820 -0.273 0.000 2.322 281 A HA 0.450 4.768 4.320 -0.002 0.000 0.269 281 A C -0.116 177.340 177.584 -0.213 0.000 1.094 281 A CA -0.756 51.162 52.037 -0.198 0.000 0.807 281 A CB 0.447 19.404 19.000 -0.072 0.000 1.047 281 A HN 0.670 nan 8.150 nan 0.000 0.487 282 K N 0.233 120.539 120.400 -0.157 0.000 2.218 282 K HA 0.358 4.677 4.320 -0.002 0.000 0.276 282 K C 0.601 177.157 176.600 -0.074 0.000 1.022 282 K CA 0.044 56.261 56.287 -0.117 0.000 0.946 282 K CB 1.168 33.622 32.500 -0.078 0.000 1.000 282 K HN 0.601 nan 8.250 nan 0.000 0.468 283 V N 0.760 120.653 119.914 -0.036 0.000 3.346 283 V HA 0.237 4.356 4.120 -0.002 0.000 0.309 283 V C 0.318 176.429 176.094 0.029 0.000 1.457 283 V CA -0.535 61.738 62.300 -0.045 0.000 1.069 283 V CB -0.111 31.712 31.823 -0.001 0.000 0.944 283 V HN 0.587 nan 8.190 nan 0.000 0.449 284 I N 3.434 124.036 120.570 0.053 0.000 2.668 284 I HA 0.251 4.420 4.170 -0.002 0.000 0.285 284 I C 1.056 177.206 176.117 0.056 0.000 1.168 284 I CA 1.011 62.361 61.300 0.084 0.000 1.424 284 I CB -0.558 37.473 38.000 0.052 0.000 1.377 284 I HN 0.556 nan 8.210 nan 0.000 0.560 285 N N 3.439 122.201 118.700 0.103 0.000 2.800 285 N HA -0.231 4.508 4.740 -0.002 0.000 0.250 285 N C -0.217 175.313 175.510 0.033 0.000 1.078 285 N CA 0.657 53.752 53.050 0.074 0.000 0.804 285 N CB -1.503 37.000 38.487 0.028 0.000 1.135 285 N HN 0.516 nan 8.380 nan 0.000 0.565 286 L N 1.431 122.647 121.223 -0.013 0.000 2.483 286 L HA 0.259 4.598 4.340 -0.002 0.000 0.276 286 L C 0.730 177.592 176.870 -0.013 0.000 1.213 286 L CA 0.607 55.369 54.840 -0.130 0.000 0.843 286 L CB 0.777 42.532 42.059 -0.507 0.000 1.107 286 L HN 0.322 nan 8.230 nan 0.000 0.487 287 S N 2.968 118.629 115.700 -0.065 0.000 2.537 287 S HA 0.336 4.805 4.470 -0.002 0.000 0.270 287 S C 0.342 174.613 174.600 -0.547 0.000 1.142 287 S CA -0.515 57.512 58.200 -0.288 0.000 0.870 287 S CB 1.350 64.420 63.200 -0.217 0.000 1.112 287 S HN 0.744 nan 8.310 nan 0.000 0.466 288 K N 0.664 120.268 120.400 -1.326 0.000 2.147 288 K HA -0.123 4.196 4.320 -0.002 0.000 0.205 288 K C 1.583 177.848 176.600 -0.559 0.000 1.049 288 K CA 1.857 57.356 56.287 -1.312 0.000 0.936 288 K CB -0.174 31.310 32.500 -1.693 0.000 0.722 288 K HN 0.662 nan 8.250 nan 0.000 0.446 289 E N 0.528 120.468 120.200 -0.434 0.000 2.076 289 E HA -0.060 4.288 4.350 -0.002 0.000 0.190 289 E C 1.462 177.949 176.600 -0.188 0.000 0.979 289 E CA 1.166 57.410 56.400 -0.259 0.000 0.807 289 E CB 0.115 29.688 29.700 -0.212 0.000 0.761 289 E HN 0.316 nan 8.360 nan 0.000 0.454 290 N N 0.237 118.829 118.700 -0.181 0.000 2.376 290 N HA -0.035 4.704 4.740 -0.002 0.000 0.177 290 N C -0.244 175.199 175.510 -0.111 0.000 1.024 290 N CA 0.611 53.583 53.050 -0.129 0.000 0.893 290 N CB 0.330 38.750 38.487 -0.112 0.000 0.980 290 N HN 0.065 nan 8.380 nan 0.000 0.439 291 E N -0.743 119.391 120.200 -0.110 0.000 3.651 291 E HA 0.249 4.598 4.350 -0.002 0.000 0.220 291 E C -1.993 174.594 176.600 -0.023 0.000 1.222 291 E CA -1.468 54.894 56.400 -0.062 0.000 1.114 291 E CB 1.662 31.336 29.700 -0.044 0.000 1.278 291 E HN 0.027 nan 8.360 nan 0.000 0.412 292 P HA -0.202 nan 4.420 nan 0.000 0.215 292 P C 0.409 177.727 177.300 0.030 0.000 1.163 292 P CA 1.310 64.394 63.100 -0.026 0.000 0.894 292 P CB 0.363 32.030 31.700 -0.055 0.000 0.791 293 D N -0.873 119.523 120.400 -0.007 0.000 2.087 293 D HA -0.140 4.499 4.640 -0.002 0.000 0.192 293 D C 1.958 178.229 176.300 -0.048 0.000 0.993 293 D CA 1.040 55.025 54.000 -0.024 0.000 0.828 293 D CB -0.821 39.961 40.800 -0.031 0.000 0.968 293 D HN 0.120 nan 8.370 nan 0.000 0.448 294 I N 0.080 120.634 120.570 -0.026 0.000 2.163 294 I HA -0.250 3.919 4.170 -0.002 0.000 0.243 294 I C 2.311 178.379 176.117 -0.082 0.000 1.085 294 I CA 0.877 62.146 61.300 -0.053 0.000 1.347 294 I CB -0.261 37.740 38.000 0.001 0.000 1.044 294 I HN 0.309 nan 8.210 nan 0.000 0.408 295 W N 2.040 123.231 121.300 -0.182 0.000 2.335 295 W HA -0.182 4.477 4.660 -0.002 0.000 0.311 295 W C 2.252 178.686 176.519 -0.142 0.000 1.213 295 W CA 2.081 59.324 57.345 -0.170 0.000 1.274 295 W CB -0.586 28.784 29.460 -0.150 0.000 1.148 295 W HN 0.174 nan 8.180 nan 0.000 0.498 296 G N 0.053 108.909 108.800 0.093 0.000 2.443 296 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.219 296 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.219 296 G C 1.630 176.426 174.900 -0.173 0.000 1.131 296 G CA 1.098 46.190 45.100 -0.014 0.000 0.775 296 G HN 0.348 nan 8.290 nan 0.000 0.547 297 A N 0.244 122.901 122.820 -0.272 0.000 2.066 297 A HA 0.287 4.606 4.320 -0.002 0.000 0.218 297 A C 1.246 178.624 177.584 -0.344 0.000 1.157 297 A CA 0.077 51.843 52.037 -0.452 0.000 0.670 297 A CB -0.157 18.224 19.000 -1.032 0.000 0.804 297 A HN 0.337 nan 8.150 nan 0.000 0.453 298 I N 1.632 122.022 120.570 -0.300 0.000 2.311 298 I HA 0.162 4.331 4.170 -0.002 0.000 0.297 298 I C 0.308 176.320 176.117 -0.175 0.000 1.131 298 I CA 0.031 61.212 61.300 -0.198 0.000 1.289 298 I CB -0.206 37.640 38.000 -0.256 0.000 1.446 298 I HN 0.430 nan 8.210 nan 0.000 0.524 299 K N 5.005 125.356 120.400 -0.082 0.000 2.373 299 K HA 0.498 4.816 4.320 -0.002 0.000 0.274 299 K C -0.493 176.097 176.600 -0.017 0.000 1.024 299 K CA -1.237 54.993 56.287 -0.094 0.000 0.867 299 K CB 1.038 33.436 32.500 -0.169 0.000 1.524 299 K HN 0.188 nan 8.250 nan 0.000 0.406 300 R N 0.669 121.131 120.500 -0.064 0.000 2.583 300 R HA -0.054 4.285 4.340 -0.002 0.000 0.274 300 R C -0.522 175.789 176.300 0.018 0.000 0.998 300 R CA 1.312 57.373 56.100 -0.064 0.000 1.081 300 R CB -0.237 29.940 30.300 -0.205 0.000 0.940 300 R HN 0.870 nan 8.270 nan 0.000 0.413 301 N N -0.333 118.411 118.700 0.073 0.000 2.968 301 N HA -0.147 4.592 4.740 -0.002 0.000 0.199 301 N C -1.148 174.471 175.510 0.182 0.000 0.935 301 N CA 1.274 54.335 53.050 0.018 0.000 1.036 301 N CB -1.324 36.971 38.487 -0.320 0.000 1.008 301 N HN 0.634 nan 8.380 nan 0.000 0.568 302 A N 0.313 123.252 122.820 0.198 0.000 2.269 302 A HA 0.776 5.095 4.320 -0.002 0.000 0.319 302 A C -0.260 177.389 177.584 0.107 0.000 1.110 302 A CA -0.328 51.775 52.037 0.110 0.000 0.847 302 A CB 1.047 20.139 19.000 0.152 0.000 1.161 302 A HN 0.193 nan 8.150 nan 0.000 0.497 303 L N 1.621 122.834 121.223 -0.015 0.000 2.415 303 L HA 0.502 4.841 4.340 -0.002 0.000 0.268 303 L C -0.978 175.897 176.870 0.008 0.000 0.984 303 L CA -0.109 54.715 54.840 -0.026 0.000 0.853 303 L CB 0.869 42.817 42.059 -0.184 0.000 1.215 303 L HN 0.656 nan 8.230 nan 0.000 0.419 304 L N 3.754 124.984 121.223 0.012 0.000 2.439 304 L HA 0.401 4.740 4.340 -0.002 0.000 0.269 304 L C 0.249 177.091 176.870 -0.047 0.000 1.179 304 L CA 0.153 55.001 54.840 0.012 0.000 0.828 304 L CB 0.827 42.888 42.059 0.003 0.000 1.106 304 L HN 0.635 nan 8.230 nan 0.000 0.467 305 E N 2.704 122.891 120.200 -0.022 0.000 2.265 305 E HA 0.218 4.567 4.350 -0.002 0.000 0.262 305 E C -0.526 176.054 176.600 -0.034 0.000 0.889 305 E CA -0.409 55.952 56.400 -0.064 0.000 0.789 305 E CB 0.752 30.459 29.700 0.012 0.000 1.221 305 E HN 0.701 nan 8.360 nan 0.000 0.414 306 N N 1.077 119.730 118.700 -0.078 0.000 2.800 306 N HA -0.203 4.536 4.740 -0.002 0.000 0.250 306 N C -0.033 175.451 175.510 -0.044 0.000 1.078 306 N CA 0.737 53.755 53.050 -0.054 0.000 0.804 306 N CB -1.144 37.337 38.487 -0.009 0.000 1.135 306 N HN 0.334 nan 8.380 nan 0.000 0.565 307 V N -2.173 117.704 119.914 -0.061 0.000 2.834 307 V HA 0.440 4.559 4.120 -0.002 0.000 0.301 307 V C 0.970 176.989 176.094 -0.124 0.000 1.066 307 V CA -0.302 61.944 62.300 -0.089 0.000 1.052 307 V CB 1.632 33.360 31.823 -0.158 0.000 1.021 307 V HN 0.060 nan 8.190 nan 0.000 0.480 308 T N 4.039 118.514 114.554 -0.132 0.000 2.779 308 T HA 0.502 4.850 4.350 -0.002 0.000 0.296 308 T C -0.160 174.448 174.700 -0.153 0.000 0.938 308 T CA -0.025 62.007 62.100 -0.114 0.000 1.119 308 T CB 0.540 69.359 68.868 -0.081 0.000 0.891 308 T HN 0.735 nan 8.240 nan 0.000 0.526 309 V N 4.522 124.365 119.914 -0.118 0.000 2.638 309 V HA 0.401 4.520 4.120 -0.002 0.000 0.306 309 V C -0.176 175.874 176.094 -0.072 0.000 1.052 309 V CA -1.238 60.994 62.300 -0.113 0.000 0.885 309 V CB 2.043 33.801 31.823 -0.109 0.000 0.999 309 V HN 0.962 nan 8.190 nan 0.000 0.424 310 D N 3.808 124.171 120.400 -0.061 0.000 2.539 310 D HA 0.602 5.241 4.640 -0.002 0.000 0.276 310 D C 1.366 177.648 176.300 -0.031 0.000 1.206 310 D CA 0.046 54.022 54.000 -0.039 0.000 1.081 310 D CB 1.010 41.791 40.800 -0.032 0.000 1.142 310 D HN 0.501 nan 8.370 nan 0.000 0.595 311 A N -0.472 122.336 122.820 -0.021 0.000 1.884 311 A HA -0.276 4.043 4.320 -0.002 0.000 0.219 311 A C 2.235 179.812 177.584 -0.012 0.000 1.197 311 A CA 3.027 55.056 52.037 -0.014 0.000 0.637 311 A CB -2.188 16.806 19.000 -0.010 0.000 0.827 311 A HN 0.798 nan 8.150 nan 0.000 0.450 312 N N -1.148 117.546 118.700 -0.011 0.000 2.573 312 N HA 0.295 5.034 4.740 -0.002 0.000 0.187 312 N C 1.755 177.258 175.510 -0.010 0.000 1.107 312 N CA 1.480 54.526 53.050 -0.007 0.000 0.918 312 N CB -0.764 37.720 38.487 -0.004 0.000 0.966 312 N HN 1.893 nan 8.380 nan 0.000 0.448 313 G N -2.669 106.118 108.800 -0.021 0.000 2.137 313 G HA2 0.237 4.196 3.960 -0.002 0.000 0.237 313 G HA3 0.237 4.196 3.960 -0.002 0.000 0.237 313 G C 0.222 175.093 174.900 -0.048 0.000 1.002 313 G CA 0.908 45.989 45.100 -0.031 0.000 0.702 313 G HN 1.317 nan 8.290 nan 0.000 0.515 314 K N -0.105 120.266 120.400 -0.048 0.000 2.205 314 K HA 0.820 5.139 4.320 -0.002 0.000 0.279 314 K C 0.267 176.800 176.600 -0.113 0.000 1.027 314 K CA 0.142 56.395 56.287 -0.056 0.000 0.932 314 K CB 1.754 34.237 32.500 -0.028 0.000 1.032 314 K HN 1.079 nan 8.250 nan 0.000 0.466 315 V N 2.338 122.146 119.914 -0.176 0.000 2.483 315 V HA 0.304 4.423 4.120 -0.002 0.000 0.295 315 V C -0.523 175.380 176.094 -0.318 0.000 1.035 315 V CA -0.784 61.307 62.300 -0.348 0.000 0.896 315 V CB 1.735 33.148 31.823 -0.682 0.000 0.986 315 V HN 0.967 nan 8.190 nan 0.000 0.447 316 D N 3.056 123.291 120.400 -0.276 0.000 2.493 316 D HA 0.315 4.954 4.640 -0.002 0.000 0.235 316 D C 0.575 176.812 176.300 -0.104 0.000 1.117 316 D CA -0.492 53.434 54.000 -0.124 0.000 0.930 316 D CB 0.433 41.198 40.800 -0.057 0.000 1.010 316 D HN 0.333 nan 8.370 nan 0.000 0.514 317 F N 1.721 121.702 119.950 0.051 0.000 2.494 317 F HA -0.020 4.506 4.527 -0.002 0.000 0.298 317 F C 2.334 178.157 175.800 0.038 0.000 1.106 317 F CA 0.802 58.831 58.000 0.049 0.000 1.452 317 F CB -0.207 38.853 39.000 0.099 0.000 1.085 317 F HN 0.486 nan 8.300 nan 0.000 0.569 318 A N -1.293 121.635 122.820 0.181 0.000 2.178 318 A HA -0.022 4.297 4.320 -0.002 0.000 0.211 318 A C 0.668 178.293 177.584 0.069 0.000 1.157 318 A CA 0.103 52.208 52.037 0.114 0.000 0.780 318 A CB -0.408 18.645 19.000 0.089 0.000 0.828 318 A HN 0.135 nan 8.150 nan 0.000 0.476 319 D N 1.130 121.559 120.400 0.048 0.000 2.358 319 D HA 0.140 4.779 4.640 -0.002 0.000 0.258 319 D C 0.756 177.072 176.300 0.026 0.000 1.223 319 D CA 0.249 54.264 54.000 0.024 0.000 0.886 319 D CB 0.575 41.375 40.800 0.001 0.000 1.120 319 D HN 0.504 nan 8.370 nan 0.000 0.482 320 K N 1.065 121.479 120.400 0.024 0.000 2.438 320 K HA 0.100 4.419 4.320 -0.002 0.000 0.205 320 K C 1.338 177.944 176.600 0.011 0.000 1.033 320 K CA -0.304 55.996 56.287 0.022 0.000 1.089 320 K CB 0.243 32.760 32.500 0.029 0.000 0.857 320 K HN 0.202 nan 8.250 nan 0.000 0.522 321 S N 0.619 116.323 115.700 0.007 0.000 2.365 321 S HA -0.186 4.283 4.470 -0.002 0.000 0.225 321 S C 1.899 176.497 174.600 -0.004 0.000 1.039 321 S CA 1.468 59.669 58.200 0.002 0.000 1.033 321 S CB -0.737 62.463 63.200 -0.000 0.000 0.887 321 S HN 0.147 nan 8.310 nan 0.000 0.447 322 V N 0.414 120.323 119.914 -0.008 0.000 2.346 322 V HA 0.202 4.321 4.120 -0.002 0.000 0.244 322 V C 1.393 177.477 176.094 -0.017 0.000 1.037 322 V CA 1.464 63.755 62.300 -0.016 0.000 1.029 322 V CB -0.497 31.314 31.823 -0.020 0.000 0.663 322 V HN 0.728 nan 8.190 nan 0.000 0.454 323 T N -0.956 113.594 114.554 -0.007 0.000 2.957 323 T HA 0.240 4.589 4.350 -0.002 0.000 0.336 323 T C -0.082 174.627 174.700 0.014 0.000 1.462 323 T CA -0.220 61.879 62.100 -0.002 0.000 1.073 323 T CB 1.905 70.769 68.868 -0.006 0.000 1.319 323 T HN 0.552 nan 8.240 nan 0.000 0.485 324 E N 1.899 122.109 120.200 0.017 0.000 2.474 324 E HA 0.120 4.469 4.350 -0.002 0.000 0.195 324 E C 0.730 177.347 176.600 0.029 0.000 1.039 324 E CA -0.195 56.222 56.400 0.028 0.000 0.881 324 E CB 0.047 29.766 29.700 0.031 0.000 0.970 324 E HN 0.527 nan 8.360 nan 0.000 0.486 325 N N 2.401 121.117 118.700 0.027 0.000 2.802 325 N HA 0.009 4.748 4.740 -0.002 0.000 0.288 325 N C -0.480 175.059 175.510 0.047 0.000 1.268 325 N CA -0.156 52.915 53.050 0.036 0.000 1.035 325 N CB 0.282 38.794 38.487 0.042 0.000 1.353 325 N HN 0.130 nan 8.380 nan 0.000 0.522 326 T N -0.908 113.668 114.554 0.037 0.000 2.919 326 T HA 0.318 4.667 4.350 -0.002 0.000 0.302 326 T C 0.302 174.999 174.700 -0.004 0.000 1.031 326 T CA -0.444 61.681 62.100 0.041 0.000 1.127 326 T CB 1.650 70.563 68.868 0.076 0.000 0.952 326 T HN 0.126 nan 8.240 nan 0.000 0.540 327 R N 0.839 121.322 120.500 -0.029 0.000 2.950 327 R HA 0.865 5.204 4.340 -0.002 0.000 0.253 327 R C -1.351 174.928 176.300 -0.036 0.000 1.168 327 R CA -1.022 54.987 56.100 -0.152 0.000 1.014 327 R CB 1.996 32.036 30.300 -0.432 0.000 1.228 327 R HN 0.557 nan 8.270 nan 0.000 0.487 328 V N 0.695 120.574 119.914 -0.059 0.000 2.882 328 V HA 0.376 4.495 4.120 -0.002 0.000 0.295 328 V C -1.222 174.862 176.094 -0.016 0.000 1.273 328 V CA -0.380 61.947 62.300 0.046 0.000 0.949 328 V CB 2.214 34.109 31.823 0.120 0.000 1.071 328 V HN 0.980 nan 8.190 nan 0.000 0.432 329 S N 6.012 121.689 115.700 -0.038 0.000 2.578 329 S HA 1.016 5.485 4.470 -0.002 0.000 0.301 329 S C -1.063 173.336 174.600 -0.334 0.000 1.091 329 S CA -0.513 57.493 58.200 -0.323 0.000 1.032 329 S CB 2.000 64.920 63.200 -0.467 0.000 1.064 329 S HN 1.781 nan 8.310 nan 0.000 0.508 330 Y N -3.468 116.622 120.300 -0.349 0.000 2.573 330 Y HA 0.649 5.198 4.550 -0.002 0.000 0.328 330 Y C -3.634 171.902 175.900 -0.606 0.000 1.170 330 Y CA -2.585 55.201 58.100 -0.522 0.000 1.078 330 Y CB -0.184 37.964 38.460 -0.521 0.000 1.341 330 Y HN 0.438 nan 8.280 nan 0.000 0.459 331 P HA 0.103 nan 4.420 nan 0.000 0.265 331 P C 1.081 178.062 177.300 -0.531 0.000 1.187 331 P CA 0.127 62.788 63.100 -0.731 0.000 0.766 331 P CB 0.929 31.782 31.700 -1.412 0.000 0.820 332 I N 3.046 123.415 120.570 -0.336 0.000 2.454 332 I HA -0.236 3.933 4.170 -0.002 0.000 0.254 332 I C 1.269 177.387 176.117 0.002 0.000 1.156 332 I CA 1.182 62.430 61.300 -0.086 0.000 1.433 332 I CB -0.158 37.824 38.000 -0.029 0.000 1.082 332 I HN 0.281 nan 8.210 nan 0.000 0.432 333 F N -1.129 118.905 119.950 0.139 0.000 2.805 333 F HA 0.004 4.530 4.527 -0.002 0.000 0.301 333 F C 1.833 177.741 175.800 0.179 0.000 1.196 333 F CA 0.499 58.581 58.000 0.137 0.000 1.439 333 F CB -1.961 37.111 39.000 0.120 0.000 1.117 333 F HN 0.155 nan 8.300 nan 0.000 0.581 334 H N 0.148 119.202 119.070 -0.026 0.000 2.551 334 H HA 0.187 4.742 4.556 -0.002 0.000 0.266 334 H C 0.258 175.527 175.328 -0.098 0.000 0.977 334 H CA -0.172 55.834 56.048 -0.069 0.000 1.163 334 H CB 0.501 30.092 29.762 -0.285 0.000 1.381 334 H HN 0.123 nan 8.280 nan 0.000 0.581 335 I N 0.880 121.504 120.570 0.091 0.000 2.412 335 I HA 0.091 4.260 4.170 -0.002 0.000 0.296 335 I C 1.256 177.408 176.117 0.058 0.000 0.987 335 I CA -0.138 61.185 61.300 0.038 0.000 1.180 335 I CB 1.477 39.511 38.000 0.057 0.000 1.340 335 I HN 0.110 nan 8.210 nan 0.000 0.455 336 K N 5.464 125.879 120.400 0.025 0.000 1.991 336 K HA -0.022 4.297 4.320 -0.002 0.000 0.207 336 K C 0.773 177.390 176.600 0.028 0.000 1.045 336 K CA 1.205 57.507 56.287 0.025 0.000 0.937 336 K CB -0.554 31.948 32.500 0.004 0.000 0.720 336 K HN 0.677 nan 8.250 nan 0.000 0.438 337 N N 1.571 120.280 118.700 0.015 0.000 2.605 337 N HA 0.265 5.004 4.740 -0.002 0.000 0.258 337 N C -0.435 175.088 175.510 0.021 0.000 1.156 337 N CA 0.183 53.240 53.050 0.012 0.000 1.008 337 N CB -0.069 38.416 38.487 -0.003 0.000 1.354 337 N HN 0.697 nan 8.380 nan 0.000 0.509 338 I N -2.586 118.006 120.570 0.037 0.000 2.865 338 I HA 0.497 4.666 4.170 -0.002 0.000 0.302 338 I C -0.286 175.859 176.117 0.047 0.000 1.140 338 I CA -1.245 60.083 61.300 0.047 0.000 1.021 338 I CB 1.619 39.663 38.000 0.074 0.000 1.233 338 I HN -0.247 nan 8.210 nan 0.000 0.427 339 V N 4.436 124.378 119.914 0.047 0.000 2.637 339 V HA 0.315 4.434 4.120 -0.002 0.000 0.296 339 V C 0.286 176.418 176.094 0.064 0.000 1.046 339 V CA 0.127 62.455 62.300 0.046 0.000 1.066 339 V CB 0.657 32.506 31.823 0.043 0.000 0.968 339 V HN 0.959 nan 8.190 nan 0.000 0.483 340 K N 4.694 125.128 120.400 0.057 0.000 2.548 340 K HA 0.574 4.893 4.320 -0.002 0.000 0.282 340 K C -2.431 174.201 176.600 0.053 0.000 1.006 340 K CA -1.269 55.058 56.287 0.066 0.000 0.892 340 K CB 1.341 33.882 32.500 0.067 0.000 1.499 340 K HN 0.323 nan 8.250 nan 0.000 0.433 341 P HA 0.095 nan 4.420 nan 0.000 0.245 341 P C -0.514 176.837 177.300 0.084 0.000 1.212 341 P CA 0.088 63.228 63.100 0.066 0.000 0.774 341 P CB 0.256 31.988 31.700 0.054 0.000 0.999 342 V N -0.038 119.925 119.914 0.082 0.000 2.709 342 V HA 0.173 4.292 4.120 -0.002 0.000 0.308 342 V C 0.268 176.426 176.094 0.107 0.000 1.062 342 V CA -0.581 61.777 62.300 0.097 0.000 0.901 342 V CB 2.090 33.962 31.823 0.081 0.000 1.003 342 V HN -0.128 nan 8.190 nan 0.000 0.425 343 S N 5.016 120.794 115.700 0.129 0.000 3.900 343 S HA 0.258 4.727 4.470 -0.002 0.000 0.248 343 S C -0.072 174.636 174.600 0.180 0.000 1.310 343 S CA -0.261 58.022 58.200 0.138 0.000 0.915 343 S CB -0.837 62.442 63.200 0.132 0.000 1.588 343 S HN 0.762 nan 8.310 nan 0.000 0.472 344 K N -0.296 120.192 120.400 0.147 0.000 2.551 344 K HA 0.859 5.178 4.320 -0.002 0.000 0.269 344 K C -1.167 175.489 176.600 0.093 0.000 0.949 344 K CA -1.148 55.242 56.287 0.172 0.000 0.849 344 K CB 1.588 34.202 32.500 0.191 0.000 1.411 344 K HN 0.210 nan 8.250 nan 0.000 0.432 345 A N 0.902 123.760 122.820 0.064 0.000 2.568 345 A HA 0.762 5.081 4.320 -0.002 0.000 0.291 345 A C -2.985 174.590 177.584 -0.014 0.000 1.159 345 A CA -1.404 50.638 52.037 0.008 0.000 0.679 345 A CB 1.297 20.275 19.000 -0.036 0.000 1.285 345 A HN 0.608 nan 8.150 nan 0.000 0.428 346 P HA 0.379 nan 4.420 nan 0.000 0.273 346 P C 0.167 177.398 177.300 -0.115 0.000 1.250 346 P CA 0.415 63.498 63.100 -0.027 0.000 0.793 346 P CB 0.414 32.107 31.700 -0.012 0.000 1.011 347 A N 1.063 123.854 122.820 -0.049 0.000 2.587 347 A HA 0.316 4.635 4.320 -0.002 0.000 0.233 347 A C 0.833 178.249 177.584 -0.280 0.000 1.049 347 A CA 0.330 52.299 52.037 -0.113 0.000 0.754 347 A CB -0.839 18.345 19.000 0.305 0.000 0.977 347 A HN 0.662 nan 8.150 nan 0.000 0.509 348 A N 2.101 124.500 122.820 -0.702 0.000 2.462 348 A HA 0.455 4.774 4.320 -0.002 0.000 0.243 348 A C 0.998 178.501 177.584 -0.136 0.000 1.076 348 A CA -0.101 51.642 52.037 -0.490 0.000 0.773 348 A CB 0.253 18.817 19.000 -0.728 0.000 1.010 348 A HN 0.773 nan 8.150 nan 0.000 0.493 349 K N 0.756 121.091 120.400 -0.108 0.000 2.370 349 K HA 0.133 4.452 4.320 -0.002 0.000 0.194 349 K C -0.058 176.532 176.600 -0.017 0.000 1.070 349 K CA 0.585 56.857 56.287 -0.025 0.000 0.998 349 K CB 0.403 32.884 32.500 -0.030 0.000 0.911 349 K HN 0.635 nan 8.250 nan 0.000 0.533 350 R N 0.840 121.292 120.500 -0.081 0.000 2.532 350 R HA 0.404 4.743 4.340 -0.002 0.000 0.297 350 R C -0.938 175.271 176.300 -0.152 0.000 0.984 350 R CA -0.642 55.422 56.100 -0.060 0.000 0.884 350 R CB 2.015 32.239 30.300 -0.127 0.000 1.182 350 R HN -0.257 nan 8.270 nan 0.000 0.442 351 V N 5.403 125.262 119.914 -0.092 0.000 2.378 351 V HA 0.504 4.623 4.120 -0.002 0.000 0.288 351 V C 0.202 176.146 176.094 -0.250 0.000 1.016 351 V CA -0.636 61.572 62.300 -0.153 0.000 0.840 351 V CB 1.822 33.611 31.823 -0.056 0.000 0.994 351 V HN 0.567 nan 8.190 nan 0.000 0.431 352 I N 5.147 125.560 120.570 -0.261 0.000 2.378 352 I HA 0.460 4.629 4.170 -0.002 0.000 0.291 352 I C -0.994 175.150 176.117 0.045 0.000 0.992 352 I CA -0.399 60.789 61.300 -0.186 0.000 1.154 352 I CB 1.594 39.437 38.000 -0.262 0.000 1.315 352 I HN 0.366 nan 8.210 nan 0.000 0.448 353 F N 6.533 126.495 119.950 0.020 0.000 2.361 353 F HA 0.428 4.954 4.527 -0.002 0.000 0.364 353 F C 0.122 175.782 175.800 -0.233 0.000 1.120 353 F CA -0.954 56.931 58.000 -0.193 0.000 1.102 353 F CB 0.612 39.544 39.000 -0.112 0.000 1.183 353 F HN 0.155 nan 8.300 nan 0.000 0.476 354 L N 2.926 124.090 121.223 -0.097 0.000 2.305 354 L HA 0.473 4.812 4.340 -0.002 0.000 0.281 354 L C 0.343 177.200 176.870 -0.021 0.000 1.085 354 L CA -0.401 54.425 54.840 -0.024 0.000 0.813 354 L CB 1.440 43.512 42.059 0.021 0.000 1.157 354 L HN 0.585 nan 8.230 nan 0.000 0.436 355 S N 2.590 118.348 115.700 0.097 0.000 2.672 355 S HA 0.662 5.131 4.470 -0.002 0.000 0.291 355 S C -0.414 174.245 174.600 0.098 0.000 1.145 355 S CA -0.601 57.710 58.200 0.186 0.000 1.013 355 S CB 1.630 65.016 63.200 0.310 0.000 1.017 355 S HN 0.650 nan 8.310 nan 0.000 0.487 356 A N 3.992 126.851 122.820 0.065 0.000 2.923 356 A HA 0.379 4.697 4.320 -0.002 0.000 0.306 356 A C -0.124 177.547 177.584 0.145 0.000 1.542 356 A CA -0.480 51.608 52.037 0.086 0.000 1.225 356 A CB -0.442 18.615 19.000 0.096 0.000 1.147 356 A HN 0.808 nan 8.150 nan 0.000 0.542 357 D N 2.797 123.314 120.400 0.196 0.000 2.344 357 D HA 0.380 5.019 4.640 -0.002 0.000 0.253 357 D C 1.052 177.585 176.300 0.389 0.000 1.255 357 D CA 0.467 54.609 54.000 0.237 0.000 0.894 357 D CB 0.970 42.022 40.800 0.420 0.000 1.067 357 D HN 0.380 nan 8.370 nan 0.000 0.492 358 A N 3.587 126.446 122.820 0.064 0.000 2.235 358 A HA -0.000 4.319 4.320 -0.002 0.000 0.208 358 A C 1.231 178.695 177.584 -0.199 0.000 1.172 358 A CA 0.280 52.134 52.037 -0.305 0.000 0.786 358 A CB -0.479 18.091 19.000 -0.716 0.000 0.804 358 A HN 0.567 nan 8.150 nan 0.000 0.479 359 F N -0.633 119.441 119.950 0.207 0.000 2.664 359 F HA 0.288 4.814 4.527 -0.002 0.000 0.296 359 F C 1.925 177.903 175.800 0.297 0.000 1.125 359 F CA 0.149 58.278 58.000 0.214 0.000 1.444 359 F CB -0.374 38.778 39.000 0.254 0.000 1.114 359 F HN 0.345 nan 8.300 nan 0.000 0.576 360 G N 0.414 109.533 108.800 0.532 0.000 2.198 360 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.257 360 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.257 360 G C 0.797 176.101 174.900 0.674 0.000 1.042 360 G CA 0.451 45.881 45.100 0.550 0.000 0.791 360 G HN 0.255 nan 8.290 nan 0.000 0.502 361 V N -0.164 120.107 119.914 0.595 0.000 2.788 361 V HA 0.296 4.415 4.120 -0.002 0.000 0.241 361 V C 1.788 178.296 176.094 0.690 0.000 1.083 361 V CA 0.744 63.410 62.300 0.611 0.000 1.103 361 V CB -0.027 31.953 31.823 0.262 0.000 0.800 361 V HN 0.404 nan 8.190 nan 0.000 0.476 362 L N 3.771 125.263 121.223 0.448 0.000 2.410 362 L HA 0.219 4.558 4.340 -0.002 0.000 0.273 362 L C -1.999 175.002 176.870 0.218 0.000 1.152 362 L CA -1.344 53.664 54.840 0.279 0.000 0.855 362 L CB 0.321 42.502 42.059 0.204 0.000 1.129 362 L HN 0.146 nan 8.230 nan 0.000 0.463 363 P HA 0.128 nan 4.420 nan 0.000 0.272 363 P C -2.301 174.997 177.300 -0.004 0.000 1.230 363 P CA -1.517 61.616 63.100 0.056 0.000 0.788 363 P CB 0.208 31.918 31.700 0.017 0.000 0.949 364 P HA -0.112 nan 4.420 nan 0.000 0.216 364 P C 0.334 177.608 177.300 -0.043 0.000 1.150 364 P CA 1.452 64.542 63.100 -0.017 0.000 0.843 364 P CB 0.216 31.903 31.700 -0.021 0.000 0.787 365 V N -1.727 118.150 119.914 -0.060 0.000 2.752 365 V HA 0.421 4.540 4.120 -0.002 0.000 0.302 365 V C -1.461 174.581 176.094 -0.087 0.000 1.133 365 V CA -0.519 61.740 62.300 -0.067 0.000 0.919 365 V CB 2.192 33.986 31.823 -0.048 0.000 1.026 365 V HN -0.223 nan 8.190 nan 0.000 0.429 366 S N 7.099 122.713 115.700 -0.144 0.000 2.502 366 S HA 0.648 5.117 4.470 -0.002 0.000 0.304 366 S C -0.444 174.142 174.600 -0.024 0.000 1.097 366 S CA -0.447 57.648 58.200 -0.174 0.000 1.045 366 S CB 1.530 64.345 63.200 -0.642 0.000 1.019 366 S HN 0.664 nan 8.310 nan 0.000 0.481 367 I N 3.951 124.550 120.570 0.047 0.000 2.308 367 I HA 0.153 4.322 4.170 -0.002 0.000 0.293 367 I C -0.775 175.310 176.117 -0.052 0.000 1.078 367 I CA -0.567 60.740 61.300 0.010 0.000 1.292 367 I CB 0.203 38.250 38.000 0.078 0.000 1.423 367 I HN 0.271 nan 8.210 nan 0.000 0.493 368 L N 6.092 127.226 121.223 -0.147 0.000 2.395 368 L HA 0.247 4.586 4.340 -0.002 0.000 0.269 368 L C 0.873 177.724 176.870 -0.032 0.000 1.133 368 L CA 0.328 55.157 54.840 -0.019 0.000 0.812 368 L CB 1.227 43.302 42.059 0.028 0.000 1.125 368 L HN 0.681 nan 8.230 nan 0.000 0.452 369 S N 1.781 117.515 115.700 0.057 0.000 2.671 369 S HA 0.538 5.007 4.470 -0.002 0.000 0.272 369 S C 1.291 175.919 174.600 0.047 0.000 1.174 369 S CA 0.032 58.251 58.200 0.033 0.000 1.004 369 S CB 0.608 63.835 63.200 0.045 0.000 1.077 369 S HN 0.595 nan 8.310 nan 0.000 0.553 370 K N 0.263 120.682 120.400 0.033 0.000 2.002 370 K HA -0.096 4.223 4.320 -0.002 0.000 0.209 370 K C 2.118 178.767 176.600 0.082 0.000 1.048 370 K CA 1.907 58.219 56.287 0.042 0.000 0.930 370 K CB -1.798 30.715 32.500 0.023 0.000 0.714 370 K HN 0.854 nan 8.250 nan 0.000 0.438 371 E N 0.355 120.597 120.200 0.069 0.000 2.085 371 E HA -0.280 4.069 4.350 -0.002 0.000 0.194 371 E C 2.305 178.987 176.600 0.137 0.000 0.994 371 E CA 1.599 58.042 56.400 0.073 0.000 0.801 371 E CB -0.078 29.630 29.700 0.013 0.000 0.743 371 E HN 0.739 nan 8.360 nan 0.000 0.453 372 Q N -0.318 119.595 119.800 0.189 0.000 2.119 372 Q HA -0.098 4.241 4.340 -0.002 0.000 0.201 372 Q C 2.216 178.551 176.000 0.558 0.000 0.972 372 Q CA 1.820 57.864 55.803 0.403 0.000 0.847 372 Q CB 0.015 29.026 28.738 0.455 0.000 0.903 372 Q HN 0.296 nan 8.270 nan 0.000 0.433 373 T N 1.123 115.907 114.554 0.383 0.000 2.684 373 T HA -0.204 4.145 4.350 -0.002 0.000 0.267 373 T C 1.727 176.744 174.700 0.528 0.000 1.036 373 T CA 1.611 63.982 62.100 0.452 0.000 1.148 373 T CB -0.123 68.872 68.868 0.212 0.000 0.863 373 T HN 0.239 nan 8.240 nan 0.000 0.436 374 K N -0.358 120.245 120.400 0.338 0.000 2.062 374 K HA -0.093 4.226 4.320 -0.002 0.000 0.205 374 K C 2.210 178.974 176.600 0.272 0.000 1.051 374 K CA 0.946 57.405 56.287 0.287 0.000 0.941 374 K CB -0.313 32.298 32.500 0.184 0.000 0.719 374 K HN 0.377 nan 8.250 nan 0.000 0.440 375 Y N 0.246 120.586 120.300 0.067 0.000 2.097 375 Y HA -0.293 4.256 4.550 -0.002 0.000 0.282 375 Y C 1.616 177.466 175.900 -0.083 0.000 1.152 375 Y CA 1.990 59.988 58.100 -0.169 0.000 1.136 375 Y CB -0.291 37.908 38.460 -0.436 0.000 0.975 375 Y HN 0.116 nan 8.280 nan 0.000 0.498 376 Y N -1.675 118.886 120.300 0.436 0.000 2.439 376 Y HA -0.166 4.383 4.550 -0.002 0.000 0.292 376 Y C 2.176 178.205 175.900 0.213 0.000 1.130 376 Y CA 1.289 59.658 58.100 0.448 0.000 1.254 376 Y CB -0.576 38.272 38.460 0.647 0.000 1.000 376 Y HN 0.279 nan 8.280 nan 0.000 0.554 377 F N -0.179 119.799 119.950 0.048 0.000 2.163 377 F HA -0.143 4.383 4.527 -0.002 0.000 0.297 377 F C 1.735 177.386 175.800 -0.248 0.000 1.094 377 F CA 1.295 59.100 58.000 -0.325 0.000 1.290 377 F CB -0.193 38.616 39.000 -0.318 0.000 1.017 377 F HN -0.093 nan 8.300 nan 0.000 0.483 378 L N -0.639 120.434 121.223 -0.250 0.000 2.109 378 L HA -0.177 4.162 4.340 -0.002 0.000 0.207 378 L C 2.493 179.216 176.870 -0.246 0.000 1.086 378 L CA 1.210 55.787 54.840 -0.439 0.000 0.760 378 L CB -0.750 40.893 42.059 -0.694 0.000 0.910 378 L HN 0.067 nan 8.230 nan 0.000 0.437 379 S N -0.170 115.448 115.700 -0.137 0.000 2.368 379 S HA -0.058 4.411 4.470 -0.002 0.000 0.224 379 S C 1.522 176.150 174.600 0.046 0.000 1.029 379 S CA 0.912 59.189 58.200 0.129 0.000 0.988 379 S CB -0.478 62.880 63.200 0.263 0.000 0.838 379 S HN 0.619 nan 8.310 nan 0.000 0.462 380 G N 1.709 110.286 108.800 -0.371 0.000 2.341 380 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.292 380 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.292 380 G C -0.050 174.521 174.900 -0.548 0.000 1.021 380 G CA 0.219 44.649 45.100 -1.117 0.000 0.905 380 G HN 0.465 nan 8.290 nan 0.000 0.508 381 F N 1.245 121.055 119.950 -0.232 0.000 2.543 381 F HA 0.563 5.089 4.527 -0.002 0.000 0.375 381 F C 0.773 176.569 175.800 -0.007 0.000 1.075 381 F CA 1.092 58.912 58.000 -0.301 0.000 1.225 381 F CB 1.185 40.020 39.000 -0.275 0.000 1.099 381 F HN 0.323 nan 8.300 nan 0.000 0.561 382 T N 3.341 117.304 114.554 -0.985 0.000 2.627 382 T HA 0.721 5.070 4.350 -0.002 0.000 0.256 382 T C -1.905 172.435 174.700 -0.601 0.000 1.358 382 T CA 0.110 61.837 62.100 -0.621 0.000 1.104 382 T CB 0.077 68.924 68.868 -0.035 0.000 1.944 382 T HN 1.224 nan 8.240 nan 0.000 0.427 383 A N 0.818 123.491 122.820 -0.245 0.000 2.594 383 A HA 0.707 5.026 4.320 -0.002 0.000 0.296 383 A C -1.649 175.904 177.584 -0.052 0.000 1.061 383 A CA -0.703 51.227 52.037 -0.179 0.000 0.689 383 A CB 1.397 20.306 19.000 -0.152 0.000 1.280 383 A HN 0.653 nan 8.150 nan 0.000 0.406 384 K N 1.368 121.737 120.400 -0.052 0.000 2.297 384 K HA 0.659 4.978 4.320 -0.002 0.000 0.286 384 K C -0.787 175.819 176.600 0.009 0.000 1.053 384 K CA 0.105 56.387 56.287 -0.008 0.000 0.940 384 K CB 0.619 33.105 32.500 -0.023 0.000 1.019 384 K HN 0.570 nan 8.250 nan 0.000 0.475 385 L N 0.237 121.487 121.223 0.044 0.000 2.357 385 L HA 0.483 4.822 4.340 -0.002 0.000 0.244 385 L C 0.466 177.368 176.870 0.054 0.000 1.115 385 L CA -1.337 53.541 54.840 0.064 0.000 0.919 385 L CB 0.997 43.128 42.059 0.119 0.000 1.532 385 L HN 0.700 nan 8.230 nan 0.000 0.416 386 A N 0.287 123.143 122.820 0.060 0.000 2.681 386 A HA -0.089 4.229 4.320 -0.002 0.000 0.311 386 A C 1.342 178.940 177.584 0.023 0.000 1.522 386 A CA 1.385 53.449 52.037 0.044 0.000 0.910 386 A CB -2.102 16.925 19.000 0.045 0.000 0.965 386 A HN 2.020 nan 8.150 nan 0.000 0.468 387 G N -2.612 106.193 108.800 0.009 0.000 2.198 387 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.260 387 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.260 387 G C 1.284 176.163 174.900 -0.035 0.000 1.025 387 G CA 1.509 46.598 45.100 -0.019 0.000 0.769 387 G HN 2.260 nan 8.290 nan 0.000 0.507 388 T N -2.953 111.603 114.554 0.003 0.000 2.962 388 T HA 0.184 4.533 4.350 -0.002 0.000 0.270 388 T C 0.704 175.391 174.700 -0.023 0.000 1.088 388 T CA 1.616 63.733 62.100 0.029 0.000 1.127 388 T CB 0.356 69.287 68.868 0.105 0.000 0.883 388 T HN 0.622 nan 8.240 nan 0.000 0.493 389 E N 0.589 120.765 120.200 -0.041 0.000 2.248 389 E HA 0.398 4.747 4.350 -0.002 0.000 0.267 389 E C -0.752 175.804 176.600 -0.074 0.000 0.877 389 E CA -0.967 55.399 56.400 -0.056 0.000 0.759 389 E CB 1.931 31.613 29.700 -0.030 0.000 1.182 389 E HN 0.176 nan 8.360 nan 0.000 0.418 390 R N 0.663 121.112 120.500 -0.085 0.000 2.502 390 R HA 0.116 4.455 4.340 -0.002 0.000 0.292 390 R C 0.900 177.168 176.300 -0.053 0.000 0.998 390 R CA 1.449 57.502 56.100 -0.078 0.000 1.056 390 R CB 0.292 30.553 30.300 -0.065 0.000 0.939 390 R HN 0.964 nan 8.270 nan 0.000 0.411 391 G N 2.917 111.685 108.800 -0.052 0.000 2.313 391 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.215 391 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.215 391 G C 0.026 174.907 174.900 -0.032 0.000 1.023 391 G CA -0.544 44.533 45.100 -0.038 0.000 0.626 391 G HN 0.477 nan 8.290 nan 0.000 0.503 392 I N 2.924 123.475 120.570 -0.033 0.000 2.363 392 I HA 0.454 4.623 4.170 -0.002 0.000 0.292 392 I C 1.429 177.534 176.117 -0.021 0.000 1.075 392 I CA 0.987 62.271 61.300 -0.026 0.000 1.333 392 I CB 1.476 39.463 38.000 -0.022 0.000 1.415 392 I HN 0.151 nan 8.210 nan 0.000 0.502 393 T N 3.500 118.042 114.554 -0.020 0.000 3.087 393 T HA 0.198 4.547 4.350 -0.002 0.000 0.237 393 T C 0.684 175.380 174.700 -0.007 0.000 0.990 393 T CA 0.127 62.219 62.100 -0.012 0.000 1.160 393 T CB 0.230 69.090 68.868 -0.014 0.000 0.923 393 T HN 0.377 nan 8.240 nan 0.000 0.442 394 E N 1.830 122.017 120.200 -0.022 0.000 2.283 394 E HA 0.338 4.687 4.350 -0.002 0.000 0.271 394 E C -2.661 173.902 176.600 -0.063 0.000 1.031 394 E CA -2.722 53.655 56.400 -0.039 0.000 0.868 394 E CB 0.380 30.046 29.700 -0.057 0.000 1.094 394 E HN 0.067 nan 8.360 nan 0.000 0.401 395 P HA -0.014 nan 4.420 nan 0.000 0.260 395 P C -0.858 176.325 177.300 -0.194 0.000 1.185 395 P CA 0.703 63.710 63.100 -0.155 0.000 0.763 395 P CB 0.256 31.719 31.700 -0.394 0.000 0.776 396 T N 5.997 120.464 114.554 -0.146 0.000 2.864 396 T HA 0.347 4.696 4.350 -0.002 0.000 0.310 396 T C -2.449 172.143 174.700 -0.181 0.000 1.040 396 T CA -1.770 60.244 62.100 -0.144 0.000 0.977 396 T CB 0.782 69.602 68.868 -0.080 0.000 0.976 396 T HN 0.120 nan 8.240 nan 0.000 0.459 397 P HA 0.223 nan 4.420 nan 0.000 0.265 397 P C -0.159 177.056 177.300 -0.142 0.000 1.187 397 P CA 0.293 63.221 63.100 -0.285 0.000 0.766 397 P CB 0.554 32.054 31.700 -0.333 0.000 0.820 398 T N 2.015 116.428 114.554 -0.236 0.000 2.802 398 T HA 0.567 4.916 4.350 -0.002 0.000 0.311 398 T C -1.866 172.673 174.700 -0.268 0.000 1.405 398 T CA -0.494 61.525 62.100 -0.136 0.000 1.016 398 T CB 0.381 69.202 68.868 -0.078 0.000 1.352 398 T HN -0.061 nan 8.240 nan 0.000 0.498 399 F N 2.646 122.612 119.950 0.027 0.000 2.307 399 F HA 0.492 5.018 4.527 -0.002 0.000 0.369 399 F C 0.756 176.538 175.800 -0.031 0.000 1.076 399 F CA -0.538 57.460 58.000 -0.004 0.000 1.149 399 F CB 1.496 40.483 39.000 -0.023 0.000 1.410 399 F HN 0.383 nan 8.300 nan 0.000 0.481 400 S N 2.608 118.305 115.700 -0.005 0.000 2.543 400 S HA 0.286 4.755 4.470 -0.002 0.000 0.299 400 S C 0.064 174.582 174.600 -0.137 0.000 1.125 400 S CA -0.543 57.637 58.200 -0.034 0.000 1.098 400 S CB -0.111 63.056 63.200 -0.056 0.000 1.063 400 S HN 0.460 nan 8.310 nan 0.000 0.493 401 S N 2.838 118.530 115.700 -0.014 0.000 2.642 401 S HA -0.026 4.443 4.470 -0.002 0.000 0.308 401 S C 1.071 175.446 174.600 -0.374 0.000 1.255 401 S CA 0.186 58.318 58.200 -0.113 0.000 1.057 401 S CB -0.427 62.830 63.200 0.095 0.000 0.785 401 S HN 1.094 nan 8.310 nan 0.000 0.500 402 C N 1.666 120.515 119.300 -0.752 0.000 4.297 402 C HA -0.228 4.231 4.460 -0.002 0.000 0.290 402 C C 0.660 175.489 174.990 -0.269 0.000 1.444 402 C CA 0.083 58.456 59.018 -1.074 0.000 1.982 402 C CB -3.141 24.127 27.740 -0.787 0.000 1.276 402 C HN 1.069 nan 8.230 nan 0.000 0.797 403 F N -1.890 117.950 119.950 -0.184 0.000 3.100 403 F HA -0.098 4.429 4.527 -0.002 0.000 0.283 403 F C 1.080 177.069 175.800 0.316 0.000 0.900 403 F CA 1.575 59.630 58.000 0.093 0.000 1.010 403 F CB -1.560 37.551 39.000 0.184 0.000 1.029 403 F HN 0.871 nan 8.300 nan 0.000 0.637 404 G N -1.627 107.328 108.800 0.257 0.000 5.153 404 G HA2 0.491 4.450 3.960 -0.002 0.000 0.213 404 G HA3 0.491 4.450 3.960 -0.002 0.000 0.213 404 G C 0.574 175.458 174.900 -0.027 0.000 1.576 404 G CA 0.032 45.308 45.100 0.293 0.000 0.640 404 G HN 0.638 nan 8.290 nan 0.000 0.237 405 A N 0.541 123.297 122.820 -0.107 0.000 1.940 405 A HA 0.269 4.588 4.320 -0.002 0.000 0.219 405 A C 2.662 180.128 177.584 -0.197 0.000 1.176 405 A CA 2.499 54.477 52.037 -0.099 0.000 0.631 405 A CB -0.327 18.671 19.000 -0.004 0.000 0.814 405 A HN 1.430 nan 8.150 nan 0.000 0.446 406 A N -1.674 120.879 122.820 -0.445 0.000 2.178 406 A HA 0.129 4.448 4.320 -0.002 0.000 0.218 406 A C 1.334 178.533 177.584 -0.641 0.000 1.157 406 A CA 1.241 52.917 52.037 -0.601 0.000 0.689 406 A CB -0.605 17.923 19.000 -0.787 0.000 0.787 406 A HN 0.522 nan 8.150 nan 0.000 0.465 407 F N -1.811 118.095 119.950 -0.073 0.000 2.682 407 F HA 0.370 4.896 4.527 -0.002 0.000 0.308 407 F C -0.021 175.641 175.800 -0.231 0.000 1.093 407 F CA -1.268 56.646 58.000 -0.143 0.000 1.244 407 F CB -0.031 38.889 39.000 -0.133 0.000 1.052 407 F HN -0.104 nan 8.300 nan 0.000 0.573 408 L N 1.408 122.584 121.223 -0.079 0.000 2.361 408 L HA 0.213 4.552 4.340 -0.002 0.000 0.278 408 L C 1.394 178.331 176.870 0.113 0.000 1.113 408 L CA 0.324 55.109 54.840 -0.091 0.000 0.849 408 L CB 0.615 42.592 42.059 -0.136 0.000 1.155 408 L HN 0.236 nan 8.230 nan 0.000 0.452 409 T N 0.736 115.385 114.554 0.159 0.000 3.054 409 T HA 0.411 4.759 4.350 -0.002 0.000 0.255 409 T C 0.506 175.350 174.700 0.240 0.000 1.035 409 T CA -0.088 62.073 62.100 0.101 0.000 0.941 409 T CB 0.032 68.865 68.868 -0.059 0.000 1.026 409 T HN 0.214 nan 8.240 nan 0.000 0.533 410 L N 1.311 122.734 121.223 0.334 0.000 2.309 410 L HA 0.583 4.922 4.340 -0.002 0.000 0.261 410 L C -2.522 174.294 176.870 -0.090 0.000 1.021 410 L CA -3.202 51.722 54.840 0.140 0.000 0.823 410 L CB 2.303 44.286 42.059 -0.128 0.000 1.366 410 L HN -0.202 nan 8.230 nan 0.000 0.423 411 P HA 0.048 nan 4.420 nan 0.000 0.268 411 P C -2.290 174.642 177.300 -0.613 0.000 1.205 411 P CA -1.104 61.303 63.100 -1.154 0.000 0.771 411 P CB 0.250 31.558 31.700 -0.653 0.000 0.858 412 P HA -0.214 nan 4.420 nan 0.000 0.216 412 P C 1.433 178.735 177.300 0.004 0.000 1.150 412 P CA 2.153 65.145 63.100 -0.180 0.000 0.843 412 P CB -0.844 30.758 31.700 -0.163 0.000 0.787 413 T N -1.677 112.838 114.554 -0.065 0.000 2.778 413 T HA -0.195 4.154 4.350 -0.002 0.000 0.269 413 T C 1.897 176.572 174.700 -0.041 0.000 1.050 413 T CA 1.730 63.812 62.100 -0.030 0.000 1.137 413 T CB -0.668 68.185 68.868 -0.025 0.000 0.860 413 T HN 0.070 nan 8.240 nan 0.000 0.468 414 K N 0.575 120.896 120.400 -0.132 0.000 2.097 414 K HA 0.001 4.320 4.320 -0.002 0.000 0.205 414 K C 1.867 178.335 176.600 -0.220 0.000 1.050 414 K CA 1.151 57.301 56.287 -0.228 0.000 0.938 414 K CB -0.699 31.563 32.500 -0.397 0.000 0.718 414 K HN 0.542 nan 8.250 nan 0.000 0.442 415 Y N -0.012 120.291 120.300 0.006 0.000 2.200 415 Y HA -0.030 4.519 4.550 -0.002 0.000 0.290 415 Y C 2.273 178.303 175.900 0.216 0.000 1.137 415 Y CA 1.247 59.426 58.100 0.131 0.000 1.163 415 Y CB -0.644 37.923 38.460 0.178 0.000 0.988 415 Y HN 0.147 nan 8.280 nan 0.000 0.518 416 A N 0.108 123.165 122.820 0.396 0.000 1.902 416 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 416 A C 2.206 179.837 177.584 0.078 0.000 1.181 416 A CA 1.769 53.995 52.037 0.315 0.000 0.623 416 A CB -0.756 18.418 19.000 0.291 0.000 0.818 416 A HN 0.526 nan 8.150 nan 0.000 0.443 417 E N 0.389 120.610 120.200 0.036 0.000 2.049 417 E HA -0.205 4.144 4.350 -0.002 0.000 0.198 417 E C 2.054 178.619 176.600 -0.058 0.000 1.007 417 E CA 2.625 59.013 56.400 -0.021 0.000 0.809 417 E CB -0.326 29.348 29.700 -0.043 0.000 0.749 417 E HN 0.550 nan 8.360 nan 0.000 0.450 418 V N -0.182 119.694 119.914 -0.064 0.000 2.427 418 V HA -0.188 3.931 4.120 -0.002 0.000 0.248 418 V C 2.536 178.530 176.094 -0.168 0.000 1.051 418 V CA 1.551 63.791 62.300 -0.100 0.000 1.048 418 V CB -0.839 30.944 31.823 -0.067 0.000 0.666 418 V HN 0.269 nan 8.190 nan 0.000 0.456 419 L N 0.690 121.839 121.223 -0.123 0.000 2.017 419 L HA -0.061 4.278 4.340 -0.002 0.000 0.208 419 L C 2.502 179.204 176.870 -0.279 0.000 1.073 419 L CA 2.262 56.973 54.840 -0.215 0.000 0.745 419 L CB -0.777 41.110 42.059 -0.287 0.000 0.894 419 L HN 0.171 nan 8.230 nan 0.000 0.432 420 V N -0.243 119.563 119.914 -0.180 0.000 2.332 420 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 420 V C 2.688 178.684 176.094 -0.163 0.000 1.055 420 V CA 2.054 64.276 62.300 -0.130 0.000 1.038 420 V CB -0.748 31.041 31.823 -0.056 0.000 0.651 420 V HN 0.454 nan 8.190 nan 0.000 0.450 421 K N 0.144 120.439 120.400 -0.174 0.000 2.044 421 K HA -0.187 4.131 4.320 -0.002 0.000 0.210 421 K C 2.327 178.770 176.600 -0.263 0.000 1.049 421 K CA 1.532 57.714 56.287 -0.175 0.000 0.927 421 K CB -0.212 32.195 32.500 -0.155 0.000 0.713 421 K HN 0.212 nan 8.250 nan 0.000 0.443 422 R N -0.196 120.013 120.500 -0.485 0.000 2.092 422 R HA -0.023 4.316 4.340 -0.002 0.000 0.231 422 R C 2.372 178.320 176.300 -0.586 0.000 1.119 422 R CA 1.576 57.192 56.100 -0.805 0.000 0.970 422 R CB -0.548 28.584 30.300 -1.946 0.000 0.864 422 R HN 0.384 nan 8.270 nan 0.000 0.440 423 M N 0.397 119.717 119.600 -0.467 0.000 2.117 423 M HA -0.134 4.345 4.480 -0.002 0.000 0.262 423 M C 1.931 178.218 176.300 -0.022 0.000 1.065 423 M CA 1.606 56.861 55.300 -0.076 0.000 1.114 423 M CB -0.247 32.336 32.600 -0.029 0.000 1.361 423 M HN 0.141 nan 8.290 nan 0.000 0.408 424 E N 0.335 120.491 120.200 -0.073 0.000 2.077 424 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 424 E C 2.045 178.637 176.600 -0.013 0.000 0.989 424 E CA 1.294 57.673 56.400 -0.035 0.000 0.800 424 E CB -0.130 29.542 29.700 -0.046 0.000 0.746 424 E HN 0.505 nan 8.360 nan 0.000 0.452 425 A N 1.025 123.829 122.820 -0.027 0.000 1.969 425 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 425 A C 2.201 179.823 177.584 0.064 0.000 1.169 425 A CA 1.671 53.714 52.037 0.010 0.000 0.635 425 A CB -0.252 18.744 19.000 -0.006 0.000 0.810 425 A HN 0.298 nan 8.150 nan 0.000 0.445 426 S N -2.173 113.596 115.700 0.115 0.000 2.556 426 S HA 0.397 4.866 4.470 -0.002 0.000 0.216 426 S C 1.277 175.943 174.600 0.110 0.000 0.970 426 S CA 0.950 59.246 58.200 0.160 0.000 0.912 426 S CB -0.223 63.164 63.200 0.313 0.000 0.790 426 S HN 1.882 nan 8.310 nan 0.000 0.504 427 G N 1.283 110.130 108.800 0.078 0.000 2.221 427 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.265 427 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.265 427 G C 0.264 175.198 174.900 0.056 0.000 1.041 427 G CA 0.001 45.131 45.100 0.051 0.000 0.807 427 G HN 1.246 nan 8.290 nan 0.000 0.502 428 A N -0.553 122.320 122.820 0.089 0.000 2.386 428 A HA 0.675 4.994 4.320 -0.002 0.000 0.248 428 A C 0.622 178.214 177.584 0.014 0.000 1.082 428 A CA 0.326 52.412 52.037 0.081 0.000 0.789 428 A CB 0.541 19.646 19.000 0.176 0.000 1.025 428 A HN 0.470 nan 8.150 nan 0.000 0.490 429 K N 0.402 120.796 120.400 -0.011 0.000 2.203 429 K HA 0.639 4.958 4.320 -0.002 0.000 0.251 429 K C -0.417 176.017 176.600 -0.277 0.000 0.944 429 K CA -0.406 55.795 56.287 -0.143 0.000 0.829 429 K CB 2.245 34.682 32.500 -0.105 0.000 1.125 429 K HN 0.794 nan 8.250 nan 0.000 0.430 430 A N 2.341 124.848 122.820 -0.521 0.000 2.337 430 A HA 0.747 5.066 4.320 -0.002 0.000 0.331 430 A C -1.502 175.524 177.584 -0.931 0.000 1.137 430 A CA -0.523 51.155 52.037 -0.598 0.000 0.807 430 A CB 0.506 19.203 19.000 -0.505 0.000 1.250 430 A HN 0.660 nan 8.150 nan 0.000 0.468 431 Y N -0.304 119.794 120.300 -0.337 0.000 2.534 431 Y HA 0.545 5.094 4.550 -0.002 0.000 0.345 431 Y C -0.694 175.098 175.900 -0.180 0.000 1.031 431 Y CA -0.796 57.176 58.100 -0.212 0.000 1.022 431 Y CB 2.111 40.464 38.460 -0.178 0.000 1.292 431 Y HN 0.569 nan 8.280 nan 0.000 0.459 432 L N 3.261 124.494 121.223 0.017 0.000 2.280 432 L HA 0.736 5.075 4.340 -0.002 0.000 0.287 432 L C -1.368 175.486 176.870 -0.028 0.000 1.023 432 L CA -0.617 54.240 54.840 0.028 0.000 0.819 432 L CB 1.000 42.980 42.059 -0.130 0.000 1.212 432 L HN 0.481 nan 8.230 nan 0.000 0.420 433 V N 5.029 124.960 119.914 0.029 0.000 2.417 433 V HA 0.418 4.537 4.120 -0.002 0.000 0.291 433 V C -0.061 176.046 176.094 0.021 0.000 1.024 433 V CA -0.821 61.481 62.300 0.005 0.000 0.861 433 V CB 1.589 33.420 31.823 0.013 0.000 0.985 433 V HN 0.747 nan 8.190 nan 0.000 0.436 434 N N 3.230 121.936 118.700 0.010 0.000 2.401 434 N HA 0.107 4.846 4.740 -0.002 0.000 0.255 434 N C 0.896 176.402 175.510 -0.007 0.000 1.110 434 N CA 0.159 53.232 53.050 0.038 0.000 0.949 434 N CB 1.537 40.065 38.487 0.069 0.000 1.110 434 N HN 0.822 nan 8.380 nan 0.000 0.490 435 T N -0.119 114.418 114.554 -0.027 0.000 3.145 435 T HA 0.319 4.668 4.350 -0.002 0.000 0.255 435 T C 1.026 175.600 174.700 -0.209 0.000 1.039 435 T CA -0.241 61.798 62.100 -0.102 0.000 0.928 435 T CB 0.196 69.011 68.868 -0.088 0.000 1.029 435 T HN 0.303 nan 8.240 nan 0.000 0.554 436 G N 0.192 108.909 108.800 -0.138 0.000 2.975 436 G HA2 0.514 4.473 3.960 -0.002 0.000 0.159 436 G HA3 0.514 4.473 3.960 -0.002 0.000 0.159 436 G C -0.531 174.189 174.900 -0.299 0.000 1.525 436 G CA -0.987 43.967 45.100 -0.243 0.000 1.075 436 G HN 0.423 nan 8.290 nan 0.000 0.574 437 W N 0.622 121.951 121.300 0.047 0.000 2.497 437 W HA 0.434 5.093 4.660 -0.002 0.000 0.359 437 W C 0.176 176.754 176.519 0.097 0.000 1.131 437 W CA -0.391 56.988 57.345 0.056 0.000 1.280 437 W CB 1.111 30.603 29.460 0.054 0.000 1.319 437 W HN 0.755 nan 8.180 nan 0.000 0.626 438 N N -1.567 117.306 118.700 0.289 0.000 3.229 438 N HA 0.431 5.170 4.740 -0.002 0.000 0.315 438 N C 0.923 176.435 175.510 0.003 0.000 1.520 438 N CA -0.509 52.652 53.050 0.185 0.000 0.769 438 N CB 0.877 39.423 38.487 0.099 0.000 1.766 438 N HN 0.361 nan 8.380 nan 0.000 0.618 439 G N -0.395 108.210 108.800 -0.324 0.000 2.550 439 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.222 439 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.222 439 G C 1.368 176.047 174.900 -0.368 0.000 1.113 439 G CA 2.015 46.571 45.100 -0.906 0.000 0.748 439 G HN 0.808 nan 8.290 nan 0.000 0.585 440 T N -2.186 112.278 114.554 -0.149 0.000 3.098 440 T HA 0.297 4.646 4.350 -0.002 0.000 0.266 440 T C 2.066 176.779 174.700 0.020 0.000 1.145 440 T CA 0.917 62.987 62.100 -0.049 0.000 1.092 440 T CB -0.266 68.593 68.868 -0.015 0.000 0.908 440 T HN 1.480 nan 8.240 nan 0.000 0.526 441 G N 0.853 109.691 108.800 0.063 0.000 2.184 441 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.264 441 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.264 441 G C -0.013 175.065 174.900 0.296 0.000 0.975 441 G CA 0.514 45.698 45.100 0.140 0.000 0.642 441 G HN 0.706 nan 8.290 nan 0.000 0.536 442 K N -0.404 120.155 120.400 0.265 0.000 2.350 442 K HA 0.612 4.931 4.320 -0.002 0.000 0.241 442 K C 0.458 177.082 176.600 0.041 0.000 0.994 442 K CA -1.094 55.332 56.287 0.232 0.000 0.839 442 K CB 1.525 34.074 32.500 0.082 0.000 1.244 442 K HN 0.140 nan 8.250 nan 0.000 0.443 443 R N 0.990 121.302 120.500 -0.312 0.000 2.594 443 R HA 0.197 4.536 4.340 -0.002 0.000 0.272 443 R C 0.169 176.314 176.300 -0.258 0.000 1.074 443 R CA -0.293 55.466 56.100 -0.568 0.000 1.105 443 R CB 0.202 30.030 30.300 -0.787 0.000 1.008 443 R HN 0.458 nan 8.270 nan 0.000 0.472 444 I N 1.543 121.987 120.570 -0.211 0.000 2.845 444 I HA -0.157 4.012 4.170 -0.002 0.000 0.296 444 I C 1.153 177.193 176.117 -0.129 0.000 1.216 444 I CA 0.538 61.766 61.300 -0.120 0.000 1.438 444 I CB 0.519 38.467 38.000 -0.087 0.000 1.342 444 I HN 0.595 nan 8.210 nan 0.000 0.577 445 S N 6.050 121.694 115.700 -0.093 0.000 2.558 445 S HA 0.051 4.520 4.470 -0.002 0.000 0.293 445 S C 1.238 175.784 174.600 -0.091 0.000 1.292 445 S CA -0.344 57.803 58.200 -0.087 0.000 1.063 445 S CB 0.347 63.508 63.200 -0.065 0.000 0.831 445 S HN 0.495 nan 8.310 nan 0.000 0.499 446 I N 4.493 125.005 120.570 -0.096 0.000 2.361 446 I HA -0.157 4.012 4.170 -0.002 0.000 0.251 446 I C 2.481 178.549 176.117 -0.082 0.000 1.133 446 I CA 1.108 62.350 61.300 -0.096 0.000 1.413 446 I CB -0.262 37.678 38.000 -0.099 0.000 1.073 446 I HN 0.740 nan 8.210 nan 0.000 0.424 447 K N 0.656 121.012 120.400 -0.073 0.000 2.032 447 K HA -0.200 4.119 4.320 -0.002 0.000 0.209 447 K C 1.709 178.272 176.600 -0.061 0.000 1.048 447 K CA 1.669 57.918 56.287 -0.065 0.000 0.927 447 K CB -0.143 32.322 32.500 -0.058 0.000 0.712 447 K HN 0.318 nan 8.250 nan 0.000 0.441 448 D N -0.097 120.267 120.400 -0.059 0.000 2.117 448 D HA -0.099 4.540 4.640 -0.002 0.000 0.198 448 D C 1.862 178.127 176.300 -0.058 0.000 0.982 448 D CA 1.238 55.205 54.000 -0.055 0.000 0.828 448 D CB -0.197 40.573 40.800 -0.050 0.000 0.967 448 D HN 0.169 nan 8.370 nan 0.000 0.464 449 T N 1.094 115.609 114.554 -0.065 0.000 2.746 449 T HA -0.117 4.232 4.350 -0.002 0.000 0.267 449 T C 2.024 176.688 174.700 -0.060 0.000 1.039 449 T CA 0.891 62.953 62.100 -0.063 0.000 1.142 449 T CB -0.005 68.819 68.868 -0.074 0.000 0.866 449 T HN 0.138 nan 8.240 nan 0.000 0.444 450 R N 0.336 120.796 120.500 -0.067 0.000 2.115 450 R HA -0.006 4.333 4.340 -0.002 0.000 0.230 450 R C 2.843 179.109 176.300 -0.058 0.000 1.111 450 R CA 1.141 57.202 56.100 -0.064 0.000 0.976 450 R CB -0.563 29.694 30.300 -0.072 0.000 0.870 450 R HN 0.426 nan 8.270 nan 0.000 0.445 451 G N 0.982 109.747 108.800 -0.058 0.000 2.408 451 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.217 451 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.217 451 G C 1.423 176.285 174.900 -0.065 0.000 1.150 451 G CA 0.427 45.493 45.100 -0.057 0.000 0.776 451 G HN 0.156 nan 8.290 nan 0.000 0.542 452 I N 0.782 121.311 120.570 -0.068 0.000 2.202 452 I HA -0.106 4.063 4.170 -0.002 0.000 0.242 452 I C 2.507 178.560 176.117 -0.107 0.000 1.091 452 I CA 0.443 61.692 61.300 -0.085 0.000 1.368 452 I CB -0.097 37.858 38.000 -0.076 0.000 1.058 452 I HN 0.055 nan 8.210 nan 0.000 0.410 453 I N 0.780 121.307 120.570 -0.070 0.000 2.208 453 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 453 I C 2.100 178.175 176.117 -0.071 0.000 1.097 453 I CA 1.726 62.999 61.300 -0.044 0.000 1.363 453 I CB -1.343 36.682 38.000 0.041 0.000 1.051 453 I HN 0.265 nan 8.210 nan 0.000 0.413 454 D N 1.071 121.432 120.400 -0.066 0.000 2.117 454 D HA -0.104 4.535 4.640 -0.002 0.000 0.197 454 D C 2.270 178.516 176.300 -0.090 0.000 0.987 454 D CA 1.573 55.533 54.000 -0.067 0.000 0.829 454 D CB -0.084 40.682 40.800 -0.057 0.000 0.961 454 D HN 0.313 nan 8.370 nan 0.000 0.460 455 A N 0.231 122.987 122.820 -0.106 0.000 1.969 455 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 455 A C 2.312 179.792 177.584 -0.173 0.000 1.169 455 A CA 0.713 52.680 52.037 -0.116 0.000 0.635 455 A CB -0.521 18.415 19.000 -0.107 0.000 0.810 455 A HN 0.195 nan 8.150 nan 0.000 0.445 456 I N -0.497 119.921 120.570 -0.253 0.000 2.277 456 I HA -0.183 3.986 4.170 -0.002 0.000 0.243 456 I C 2.193 178.148 176.117 -0.269 0.000 1.094 456 I CA 0.932 61.981 61.300 -0.418 0.000 1.393 456 I CB -0.230 37.403 38.000 -0.612 0.000 1.078 456 I HN 0.264 nan 8.210 nan 0.000 0.417 457 L N 0.771 121.883 121.223 -0.185 0.000 2.201 457 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 457 L C 1.627 178.444 176.870 -0.088 0.000 1.105 457 L CA 1.175 55.940 54.840 -0.124 0.000 0.775 457 L CB -0.743 41.269 42.059 -0.080 0.000 0.913 457 L HN 0.427 nan 8.230 nan 0.000 0.440 458 D N -1.340 119.010 120.400 -0.083 0.000 2.349 458 D HA 0.107 4.746 4.640 -0.002 0.000 0.214 458 D C 1.460 177.729 176.300 -0.052 0.000 1.063 458 D CA 0.642 54.606 54.000 -0.059 0.000 0.847 458 D CB 0.432 41.201 40.800 -0.051 0.000 0.933 458 D HN 0.203 nan 8.370 nan 0.000 0.513 459 G N -0.140 108.622 108.800 -0.064 0.000 2.225 459 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.254 459 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.254 459 G C 1.463 176.341 174.900 -0.036 0.000 0.988 459 G CA 0.490 45.567 45.100 -0.040 0.000 0.625 459 G HN 0.305 nan 8.290 nan 0.000 0.527 460 S N -0.024 115.646 115.700 -0.049 0.000 2.372 460 S HA -0.173 4.296 4.470 -0.002 0.000 0.227 460 S C 2.178 176.757 174.600 -0.036 0.000 1.044 460 S CA 1.597 59.772 58.200 -0.041 0.000 1.050 460 S CB -0.258 62.912 63.200 -0.049 0.000 0.901 460 S HN 0.668 nan 8.310 nan 0.000 0.447 461 I N 1.641 122.177 120.570 -0.056 0.000 2.423 461 I HA -0.233 3.936 4.170 -0.002 0.000 0.254 461 I C 1.386 177.515 176.117 0.020 0.000 1.151 461 I CA 1.362 62.641 61.300 -0.035 0.000 1.421 461 I CB -0.187 37.757 38.000 -0.094 0.000 1.079 461 I HN 0.140 nan 8.210 nan 0.000 0.431 462 D N 0.256 120.672 120.400 0.026 0.000 2.182 462 D HA -0.167 4.472 4.640 -0.002 0.000 0.201 462 D C 1.839 178.155 176.300 0.027 0.000 0.986 462 D CA 1.952 55.979 54.000 0.044 0.000 0.847 462 D CB -0.185 40.636 40.800 0.034 0.000 0.942 462 D HN 0.483 nan 8.370 nan 0.000 0.467 463 T N -2.822 111.739 114.554 0.012 0.000 3.182 463 T HA 0.588 4.937 4.350 -0.002 0.000 0.277 463 T C 0.513 175.215 174.700 0.004 0.000 1.013 463 T CA -0.415 61.690 62.100 0.007 0.000 0.900 463 T CB 0.342 69.211 68.868 0.001 0.000 1.098 463 T HN 0.071 nan 8.240 nan 0.000 0.543 464 A N 1.951 124.775 122.820 0.005 0.000 2.351 464 A HA 0.510 4.829 4.320 -0.002 0.000 0.257 464 A C 0.385 177.972 177.584 0.006 0.000 1.087 464 A CA -0.656 51.381 52.037 0.001 0.000 0.798 464 A CB 0.111 19.110 19.000 -0.003 0.000 1.033 464 A HN 0.428 nan 8.150 nan 0.000 0.488 465 N N 0.817 119.519 118.700 0.002 0.000 2.492 465 N HA 0.260 4.998 4.740 -0.002 0.000 0.260 465 N C 0.355 175.869 175.510 0.008 0.000 1.215 465 N CA 0.878 53.931 53.050 0.004 0.000 0.923 465 N CB 0.846 39.333 38.487 -0.000 0.000 1.092 465 N HN 0.840 nan 8.380 nan 0.000 0.448 466 T N -1.979 112.582 114.554 0.012 0.000 2.907 466 T HA 0.890 5.239 4.350 -0.002 0.000 0.290 466 T C -0.559 174.151 174.700 0.016 0.000 1.066 466 T CA -0.897 61.214 62.100 0.018 0.000 1.012 466 T CB 2.078 70.963 68.868 0.028 0.000 1.184 466 T HN 0.504 nan 8.240 nan 0.000 0.522 467 A N 0.482 123.316 122.820 0.023 0.000 2.583 467 A HA 0.831 5.149 4.320 -0.002 0.000 0.289 467 A C -0.525 177.083 177.584 0.040 0.000 1.151 467 A CA -0.971 51.078 52.037 0.021 0.000 0.695 467 A CB 1.348 20.354 19.000 0.009 0.000 1.290 467 A HN 0.898 nan 8.150 nan 0.000 0.419 468 T N 1.712 116.287 114.554 0.036 0.000 2.797 468 T HA 0.508 4.856 4.350 -0.002 0.000 0.279 468 T C -0.361 174.380 174.700 0.069 0.000 0.991 468 T CA -0.237 61.898 62.100 0.058 0.000 0.979 468 T CB 0.623 69.510 68.868 0.031 0.000 0.943 468 T HN 0.397 nan 8.240 nan 0.000 0.444 469 I N 4.977 125.634 120.570 0.145 0.000 2.365 469 I HA 0.322 4.490 4.170 -0.002 0.000 0.291 469 I C -2.101 174.146 176.117 0.216 0.000 1.004 469 I CA -3.215 58.207 61.300 0.203 0.000 1.311 469 I CB 0.668 38.890 38.000 0.370 0.000 1.401 469 I HN 0.301 nan 8.210 nan 0.000 0.491 470 P HA 0.130 nan 4.420 nan 0.000 0.270 470 P C -0.281 177.017 177.300 -0.003 0.000 1.223 470 P CA 0.421 63.464 63.100 -0.096 0.000 0.785 470 P CB 0.354 31.866 31.700 -0.315 0.000 0.923 471 Y N -2.182 118.103 120.300 -0.026 0.000 2.802 471 Y HA -0.357 4.192 4.550 -0.002 0.000 0.485 471 Y C 1.581 177.184 175.900 -0.494 0.000 1.190 471 Y CA 1.362 59.285 58.100 -0.293 0.000 2.757 471 Y CB -2.511 35.687 38.460 -0.436 0.000 0.919 471 Y HN 0.261 nan 8.280 nan 0.000 0.540 472 F N -0.430 119.451 119.950 -0.115 0.000 2.714 472 F HA 0.255 4.781 4.527 -0.002 0.000 0.294 472 F C 1.300 176.783 175.800 -0.529 0.000 1.120 472 F CA 0.826 58.522 58.000 -0.507 0.000 1.398 472 F CB 0.105 38.459 39.000 -1.076 0.000 1.120 472 F HN 0.125 nan 8.300 nan 0.000 0.589 473 N N 0.889 119.519 118.700 -0.117 0.000 2.756 473 N HA -0.231 4.508 4.740 -0.002 0.000 0.248 473 N C -0.652 174.874 175.510 0.027 0.000 1.062 473 N CA 0.328 53.346 53.050 -0.053 0.000 0.696 473 N CB -1.511 36.927 38.487 -0.082 0.000 0.946 473 N HN 0.207 nan 8.380 nan 0.000 0.548 474 F N 0.326 120.367 119.950 0.153 0.000 2.427 474 F HA 0.119 4.645 4.527 -0.002 0.000 0.352 474 F C 1.462 177.297 175.800 0.058 0.000 1.100 474 F CA -0.280 57.774 58.000 0.090 0.000 1.191 474 F CB 0.912 39.963 39.000 0.085 0.000 1.128 474 F HN -0.162 nan 8.300 nan 0.000 0.533 475 T N 4.326 119.034 114.554 0.257 0.000 2.728 475 T HA 0.416 4.765 4.350 -0.002 0.000 0.296 475 T C -0.382 174.382 174.700 0.107 0.000 0.940 475 T CA -0.526 61.657 62.100 0.138 0.000 1.013 475 T CB 0.543 69.468 68.868 0.094 0.000 0.912 475 T HN 0.431 nan 8.240 nan 0.000 0.484 476 V N 2.588 122.552 119.914 0.083 0.000 2.769 476 V HA 0.826 4.945 4.120 -0.002 0.000 0.312 476 V C -2.816 173.296 176.094 0.031 0.000 1.061 476 V CA -3.168 59.161 62.300 0.047 0.000 0.931 476 V CB 2.086 33.931 31.823 0.037 0.000 1.010 476 V HN 0.500 nan 8.190 nan 0.000 0.433 477 P HA 0.203 nan 4.420 nan 0.000 0.276 477 P C 0.753 178.052 177.300 -0.001 0.000 1.230 477 P CA 0.232 63.337 63.100 0.009 0.000 0.776 477 P CB 1.446 33.146 31.700 -0.000 0.000 0.888 478 T N -0.416 114.136 114.554 -0.002 0.000 3.055 478 T HA -0.003 4.346 4.350 -0.002 0.000 0.265 478 T C 0.410 175.103 174.700 -0.012 0.000 1.111 478 T CA 0.439 62.535 62.100 -0.007 0.000 1.118 478 T CB -0.343 68.522 68.868 -0.006 0.000 0.909 478 T HN 0.664 nan 8.240 nan 0.000 0.501 479 E N -0.184 120.008 120.200 -0.013 0.000 2.388 479 E HA 0.652 5.001 4.350 -0.002 0.000 0.281 479 E C -1.905 174.683 176.600 -0.020 0.000 1.046 479 E CA -1.182 55.208 56.400 -0.017 0.000 0.825 479 E CB 1.114 30.805 29.700 -0.015 0.000 1.243 479 E HN 0.170 nan 8.360 nan 0.000 0.438 480 L N 0.853 122.061 121.223 -0.025 0.000 2.466 480 L HA 0.494 4.833 4.340 -0.002 0.000 0.258 480 L C -0.747 176.104 176.870 -0.031 0.000 0.973 480 L CA -1.196 53.626 54.840 -0.030 0.000 0.826 480 L CB 2.509 44.544 42.059 -0.039 0.000 1.372 480 L HN 0.465 nan 8.230 nan 0.000 0.409 481 K N 0.748 121.129 120.400 -0.032 0.000 2.326 481 K HA 0.367 4.685 4.320 -0.002 0.000 0.275 481 K C 0.858 177.437 176.600 -0.035 0.000 1.018 481 K CA 0.677 56.946 56.287 -0.031 0.000 0.962 481 K CB 0.638 33.120 32.500 -0.030 0.000 0.953 481 K HN 0.881 nan 8.250 nan 0.000 0.475 482 G N 0.732 109.512 108.800 -0.033 0.000 2.221 482 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.265 482 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.265 482 G C -0.336 174.541 174.900 -0.039 0.000 1.041 482 G CA 0.023 45.101 45.100 -0.036 0.000 0.807 482 G HN 0.372 nan 8.290 nan 0.000 0.502 483 V N -0.376 119.516 119.914 -0.036 0.000 2.733 483 V HA 0.420 4.539 4.120 -0.002 0.000 0.306 483 V C -0.211 175.863 176.094 -0.033 0.000 1.084 483 V CA -1.002 61.275 62.300 -0.038 0.000 0.905 483 V CB 2.032 33.831 31.823 -0.041 0.000 1.010 483 V HN 0.329 nan 8.190 nan 0.000 0.424 484 D N 2.726 123.107 120.400 -0.033 0.000 2.434 484 D HA 0.091 4.730 4.640 -0.002 0.000 0.252 484 D C 1.318 177.602 176.300 -0.026 0.000 1.185 484 D CA 0.697 54.680 54.000 -0.028 0.000 0.886 484 D CB 1.544 42.327 40.800 -0.029 0.000 1.148 484 D HN 0.642 nan 8.370 nan 0.000 0.483 485 T N 3.665 118.205 114.554 -0.023 0.000 2.746 485 T HA -0.185 4.164 4.350 -0.002 0.000 0.267 485 T C 1.758 176.445 174.700 -0.021 0.000 1.039 485 T CA 1.127 63.215 62.100 -0.021 0.000 1.142 485 T CB -0.120 68.737 68.868 -0.018 0.000 0.866 485 T HN 0.488 nan 8.240 nan 0.000 0.444 486 K N 1.316 121.704 120.400 -0.019 0.000 2.074 486 K HA -0.149 4.170 4.320 -0.002 0.000 0.209 486 K C 2.287 178.875 176.600 -0.019 0.000 1.048 486 K CA 1.644 57.920 56.287 -0.017 0.000 0.926 486 K CB -0.423 32.069 32.500 -0.014 0.000 0.713 486 K HN 0.600 nan 8.250 nan 0.000 0.444 487 I N -1.648 118.910 120.570 -0.020 0.000 2.761 487 I HA -0.124 4.045 4.170 -0.002 0.000 0.261 487 I C 1.692 177.799 176.117 -0.016 0.000 1.198 487 I CA 0.645 61.935 61.300 -0.016 0.000 1.482 487 I CB -0.265 37.725 38.000 -0.018 0.000 1.100 487 I HN 0.031 nan 8.210 nan 0.000 0.445 488 L N 0.972 122.181 121.223 -0.022 0.000 2.129 488 L HA -0.141 4.198 4.340 -0.002 0.000 0.212 488 L C 0.988 177.841 176.870 -0.028 0.000 1.087 488 L CA 1.206 56.032 54.840 -0.023 0.000 0.757 488 L CB -0.681 41.364 42.059 -0.023 0.000 0.896 488 L HN 0.405 nan 8.230 nan 0.000 0.434 489 D N 0.192 120.566 120.400 -0.043 0.000 2.373 489 D HA 0.115 4.754 4.640 -0.002 0.000 0.227 489 D C -1.581 174.650 176.300 -0.115 0.000 1.091 489 D CA -2.241 51.707 54.000 -0.087 0.000 0.840 489 D CB 1.711 42.452 40.800 -0.098 0.000 1.060 489 D HN -0.097 nan 8.370 nan 0.000 0.502 490 P HA -0.178 nan 4.420 nan 0.000 0.219 490 P C 0.978 178.163 177.300 -0.192 0.000 1.144 490 P CA 0.903 63.941 63.100 -0.105 0.000 0.806 490 P CB 0.440 32.143 31.700 0.005 0.000 0.771 491 R N -0.764 119.471 120.500 -0.442 0.000 2.153 491 R HA 0.029 4.368 4.340 -0.002 0.000 0.218 491 R C 2.038 178.376 176.300 0.064 0.000 1.072 491 R CA 0.655 56.624 56.100 -0.218 0.000 0.990 491 R CB -0.535 29.559 30.300 -0.344 0.000 0.889 491 R HN 0.187 nan 8.270 nan 0.000 0.452 492 N N 0.341 119.041 118.700 -0.000 0.000 2.364 492 N HA -0.102 4.637 4.740 -0.002 0.000 0.183 492 N C 1.221 176.754 175.510 0.038 0.000 1.022 492 N CA 1.608 54.672 53.050 0.024 0.000 0.883 492 N CB -0.166 38.316 38.487 -0.008 0.000 0.965 492 N HN 0.321 nan 8.380 nan 0.000 0.438 493 T N -3.172 111.398 114.554 0.026 0.000 3.188 493 T HA 0.151 4.500 4.350 -0.002 0.000 0.250 493 T C 0.016 174.611 174.700 -0.173 0.000 1.077 493 T CA -0.156 61.900 62.100 -0.073 0.000 0.967 493 T CB -0.443 68.350 68.868 -0.124 0.000 1.006 493 T HN -0.030 nan 8.240 nan 0.000 0.552 494 Y N 0.276 120.626 120.300 0.084 0.000 2.377 494 Y HA 0.680 5.229 4.550 -0.002 0.000 0.339 494 Y C 1.487 177.436 175.900 0.082 0.000 1.011 494 Y CA -1.092 57.074 58.100 0.110 0.000 1.093 494 Y CB 1.493 40.052 38.460 0.165 0.000 1.201 494 Y HN 0.063 nan 8.280 nan 0.000 0.455 495 A N 1.204 124.160 122.820 0.226 0.000 1.883 495 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 495 A C 0.547 178.220 177.584 0.149 0.000 1.186 495 A CA 1.894 54.020 52.037 0.147 0.000 0.624 495 A CB -0.210 18.861 19.000 0.119 0.000 0.822 495 A HN 0.681 nan 8.150 nan 0.000 0.444 496 D N -1.851 118.657 120.400 0.180 0.000 2.492 496 D HA 0.561 5.200 4.640 -0.002 0.000 0.248 496 D C 0.865 177.260 176.300 0.157 0.000 1.101 496 D CA 0.303 54.387 54.000 0.139 0.000 0.840 496 D CB 1.725 42.589 40.800 0.106 0.000 1.209 496 D HN 0.099 nan 8.370 nan 0.000 0.524 497 A N 2.911 125.817 122.820 0.144 0.000 2.032 497 A HA -0.219 4.100 4.320 -0.002 0.000 0.221 497 A C 2.051 179.735 177.584 0.165 0.000 1.165 497 A CA 2.248 54.381 52.037 0.160 0.000 0.645 497 A CB -0.481 18.598 19.000 0.132 0.000 0.807 497 A HN 0.636 nan 8.150 nan 0.000 0.453 498 S N 0.067 115.835 115.700 0.114 0.000 2.399 498 S HA -0.224 4.245 4.470 -0.002 0.000 0.231 498 S C 1.586 176.195 174.600 0.016 0.000 1.022 498 S CA 1.322 59.569 58.200 0.078 0.000 0.983 498 S CB -0.529 62.704 63.200 0.056 0.000 0.803 498 S HN 0.727 nan 8.310 nan 0.000 0.480 499 E N 0.335 120.533 120.200 -0.004 0.000 2.058 499 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 499 E C 1.728 178.155 176.600 -0.289 0.000 0.997 499 E CA 1.444 57.783 56.400 -0.101 0.000 0.801 499 E CB -0.367 29.320 29.700 -0.021 0.000 0.746 499 E HN 0.804 nan 8.360 nan 0.000 0.450 500 W N 2.275 123.200 121.300 -0.624 0.000 2.355 500 W HA -0.163 4.496 4.660 -0.002 0.000 0.309 500 W C 1.858 178.241 176.519 -0.227 0.000 1.206 500 W CA 1.704 58.694 57.345 -0.592 0.000 1.284 500 W CB 0.012 29.212 29.460 -0.434 0.000 1.145 500 W HN 0.007 nan 8.180 nan 0.000 0.502 501 E N -0.222 119.978 120.200 0.001 0.000 2.049 501 E HA -0.283 4.066 4.350 -0.002 0.000 0.198 501 E C 2.070 178.364 176.600 -0.510 0.000 1.007 501 E CA 2.253 58.539 56.400 -0.190 0.000 0.809 501 E CB -0.742 29.044 29.700 0.142 0.000 0.749 501 E HN 0.160 nan 8.360 nan 0.000 0.450 502 V N 1.532 121.256 119.914 -0.316 0.000 2.332 502 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 502 V C 2.059 177.922 176.094 -0.385 0.000 1.055 502 V CA 1.949 64.066 62.300 -0.305 0.000 1.038 502 V CB -0.423 31.291 31.823 -0.181 0.000 0.651 502 V HN 0.217 nan 8.190 nan 0.000 0.450 503 K N 0.297 120.447 120.400 -0.417 0.000 2.103 503 K HA 0.011 4.330 4.320 -0.002 0.000 0.204 503 K C 2.324 178.624 176.600 -0.501 0.000 1.052 503 K CA 1.264 57.302 56.287 -0.416 0.000 0.945 503 K CB -0.386 31.922 32.500 -0.320 0.000 0.722 503 K HN 0.454 nan 8.250 nan 0.000 0.443 504 A N 1.942 124.302 122.820 -0.767 0.000 1.902 504 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 504 A C 2.062 179.249 177.584 -0.662 0.000 1.181 504 A CA 1.517 53.135 52.037 -0.698 0.000 0.623 504 A CB -0.332 17.843 19.000 -1.375 0.000 0.818 504 A HN 0.171 nan 8.150 nan 0.000 0.443 505 K N -0.593 119.265 120.400 -0.903 0.000 2.026 505 K HA -0.230 4.089 4.320 -0.002 0.000 0.208 505 K C 1.831 178.180 176.600 -0.418 0.000 1.048 505 K CA 1.835 57.675 56.287 -0.745 0.000 0.929 505 K CB -0.215 31.881 32.500 -0.673 0.000 0.713 505 K HN 0.513 nan 8.250 nan 0.000 0.439 506 D N 0.214 120.400 120.400 -0.357 0.000 2.097 506 D HA -0.182 4.457 4.640 -0.002 0.000 0.197 506 D C 1.882 178.072 176.300 -0.184 0.000 0.984 506 D CA 0.829 54.679 54.000 -0.251 0.000 0.826 506 D CB -0.039 40.600 40.800 -0.269 0.000 0.973 506 D HN 0.101 nan 8.370 nan 0.000 0.460 507 L N 0.557 121.670 121.223 -0.183 0.000 2.042 507 L HA -0.029 4.310 4.340 -0.002 0.000 0.210 507 L C 2.163 179.195 176.870 0.270 0.000 1.076 507 L CA 2.161 57.013 54.840 0.020 0.000 0.749 507 L CB -1.175 40.960 42.059 0.127 0.000 0.893 507 L HN 0.113 nan 8.230 nan 0.000 0.432 508 A N 0.113 122.927 122.820 -0.009 0.000 1.865 508 A HA -0.268 4.051 4.320 -0.002 0.000 0.217 508 A C 2.106 179.697 177.584 0.011 0.000 1.191 508 A CA 2.005 53.905 52.037 -0.229 0.000 0.623 508 A CB -0.840 17.736 19.000 -0.706 0.000 0.826 508 A HN 0.732 nan 8.150 nan 0.000 0.444 509 E N -0.256 119.914 120.200 -0.050 0.000 2.150 509 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 509 E C 2.065 178.695 176.600 0.050 0.000 0.985 509 E CA 0.959 57.351 56.400 -0.013 0.000 0.814 509 E CB -0.389 29.274 29.700 -0.062 0.000 0.752 509 E HN 0.607 nan 8.360 nan 0.000 0.466 510 R N 0.004 120.555 120.500 0.085 0.000 2.096 510 R HA -0.089 4.250 4.340 -0.002 0.000 0.235 510 R C 2.147 178.467 176.300 0.033 0.000 1.127 510 R CA 1.565 57.711 56.100 0.078 0.000 0.968 510 R CB -0.416 29.988 30.300 0.174 0.000 0.861 510 R HN 0.172 nan 8.270 nan 0.000 0.440 511 F N 1.652 121.671 119.950 0.114 0.000 2.075 511 F HA -0.235 4.291 4.527 -0.002 0.000 0.297 511 F C 2.717 178.546 175.800 0.049 0.000 1.113 511 F CA 1.642 59.719 58.000 0.128 0.000 1.218 511 F CB -0.361 38.847 39.000 0.348 0.000 0.984 511 F HN 0.032 nan 8.300 nan 0.000 0.472 512 Q N -0.007 119.968 119.800 0.291 0.000 2.062 512 Q HA -0.290 4.049 4.340 -0.002 0.000 0.209 512 Q C 2.134 178.204 176.000 0.117 0.000 0.996 512 Q CA 2.046 57.967 55.803 0.197 0.000 0.859 512 Q CB -0.367 28.424 28.738 0.089 0.000 0.920 512 Q HN 0.228 nan 8.270 nan 0.000 0.415 513 K N 0.816 121.222 120.400 0.011 0.000 2.057 513 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 513 K C 1.685 178.193 176.600 -0.153 0.000 1.049 513 K CA 1.204 57.454 56.287 -0.062 0.000 0.931 513 K CB -0.392 32.057 32.500 -0.086 0.000 0.714 513 K HN 0.233 nan 8.250 nan 0.000 0.440 514 N N -0.117 118.406 118.700 -0.294 0.000 2.166 514 N HA -0.187 4.552 4.740 -0.002 0.000 0.186 514 N C 1.656 176.999 175.510 -0.278 0.000 1.019 514 N CA 1.046 53.793 53.050 -0.506 0.000 0.856 514 N CB -0.135 37.641 38.487 -1.186 0.000 0.993 514 N HN 0.192 nan 8.380 nan 0.000 0.426 515 F N 1.848 121.706 119.950 -0.153 0.000 2.451 515 F HA 0.020 4.546 4.527 -0.002 0.000 0.299 515 F C 2.161 178.035 175.800 0.123 0.000 1.101 515 F CA 0.747 58.820 58.000 0.120 0.000 1.436 515 F CB 0.127 39.177 39.000 0.084 0.000 1.074 515 F HN -0.024 nan 8.300 nan 0.000 0.553 516 K N 0.760 121.156 120.400 -0.006 0.000 2.209 516 K HA -0.201 4.118 4.320 -0.002 0.000 0.204 516 K C 1.859 178.327 176.600 -0.220 0.000 1.048 516 K CA 1.558 57.800 56.287 -0.074 0.000 0.940 516 K CB -0.244 32.223 32.500 -0.055 0.000 0.729 516 K HN 0.410 nan 8.250 nan 0.000 0.451 517 K N 0.216 120.366 120.400 -0.416 0.000 2.515 517 K HA -0.033 4.286 4.320 -0.002 0.000 0.196 517 K C 0.293 176.578 176.600 -0.525 0.000 1.038 517 K CA 0.507 56.456 56.287 -0.563 0.000 0.967 517 K CB -0.083 31.809 32.500 -1.012 0.000 0.780 517 K HN -0.099 nan 8.250 nan 0.000 0.483 518 F N 0.000 119.735 119.950 -0.359 0.000 2.286 518 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 518 F CA 0.000 57.813 58.000 -0.311 0.000 1.383 518 F CB 0.000 38.571 39.000 -0.715 0.000 1.145 518 F HN 0.000 nan 8.300 nan 0.000 0.574