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 1fc4_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHXRGEFYQ QLTNDLETAR AEGLFKEERI ITSAQQADIT VADGSHVINF DATA SEQUENCE CANNYLGLAN HPDLIAAAKA GXDSHGFGXA SVRFICGTQD SHKELEQKLA DATA SEQUENCE AFLGXEDAIL YSSCFDANGG LFETLLGAED AIISDALNHA SIIDGVRLCK DATA SEQUENCE AKRYRYANND XQELEARLKE AREAGARHVL IATDGVFSXD GVIANLKGVC DATA SEQUENCE DLADKYDALV XVDDSHAVGF VGENGRGSHE YCDVXGRVDI ITGTLGKALG DATA SEQUENCE GASGGYTAAR KEVVEWLRQR SRPYLFSNSL APAIVAASIK VLEXVEAGSE DATA SEQUENCE LRDRLWANAR QFREQXSAAG FTLAGADHAI IPVXLGDAVV AQKFARELQK DATA SEQUENCE EGIYVTGFFY PVVPKGQARI RTQXSAAHTP EQITRAVEAF TRIGKQLGVI DATA SEQUENCE A 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 -2 G C 0.000 174.942 174.900 0.071 0.000 0.946 -2 G CA 0.000 45.133 45.100 0.054 0.000 0.502 -1 S N -0.777 114.980 115.700 0.094 0.000 2.855 -1 S HA 0.303 4.770 4.470 -0.004 0.000 0.249 -1 S C 0.365 175.037 174.600 0.119 0.000 1.033 -1 S CA -0.149 58.110 58.200 0.097 0.000 1.038 -1 S CB -0.240 63.012 63.200 0.086 0.000 0.960 -1 S HN 0.968 nan 8.310 nan 0.000 0.548 3 G N 1.359 110.242 108.800 0.138 0.000 2.422 3 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.218 3 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.218 3 G C 1.117 176.070 174.900 0.087 0.000 1.146 3 G CA 1.277 46.460 45.100 0.138 0.000 0.769 3 G HN 0.360 nan 8.290 nan 0.000 0.547 4 E N -0.472 119.720 120.200 -0.014 0.000 2.072 4 E HA -0.145 4.203 4.350 -0.004 0.000 0.191 4 E C 2.057 178.672 176.600 0.025 0.000 0.985 4 E CA 0.692 57.072 56.400 -0.034 0.000 0.801 4 E CB -0.304 29.343 29.700 -0.088 0.000 0.750 4 E HN 0.352 nan 8.360 nan 0.000 0.452 5 F N 0.586 120.465 119.950 -0.119 0.000 2.065 5 F HA -0.282 4.243 4.527 -0.004 0.000 0.298 5 F C 1.744 177.430 175.800 -0.191 0.000 1.112 5 F CA 1.827 59.706 58.000 -0.202 0.000 1.212 5 F CB -0.566 38.219 39.000 -0.358 0.000 0.975 5 F HN 0.087 nan 8.300 nan 0.000 0.476 6 Y N 0.048 120.350 120.300 0.003 0.000 2.242 6 Y HA -0.179 4.368 4.550 -0.004 0.000 0.291 6 Y C 2.646 178.475 175.900 -0.119 0.000 1.137 6 Y CA 1.581 59.617 58.100 -0.107 0.000 1.181 6 Y CB -1.173 37.313 38.460 0.045 0.000 0.989 6 Y HN 0.200 nan 8.280 nan 0.000 0.527 7 Q N 0.510 120.353 119.800 0.071 0.000 2.079 7 Q HA -0.215 4.122 4.340 -0.004 0.000 0.200 7 Q C 2.197 178.179 176.000 -0.030 0.000 0.974 7 Q CA 1.801 57.616 55.803 0.019 0.000 0.840 7 Q CB -0.278 28.466 28.738 0.011 0.000 0.898 7 Q HN 0.395 nan 8.270 nan 0.000 0.430 8 Q N -0.416 119.341 119.800 -0.070 0.000 2.167 8 Q HA -0.037 4.301 4.340 -0.004 0.000 0.202 8 Q C 1.799 177.735 176.000 -0.106 0.000 0.970 8 Q CA 1.294 57.048 55.803 -0.081 0.000 0.855 8 Q CB -0.211 28.475 28.738 -0.087 0.000 0.911 8 Q HN 0.544 nan 8.270 nan 0.000 0.438 9 L N -0.784 120.331 121.223 -0.179 0.000 2.027 9 L HA -0.168 4.170 4.340 -0.004 0.000 0.206 9 L C 2.247 179.086 176.870 -0.053 0.000 1.074 9 L CA 1.671 56.413 54.840 -0.163 0.000 0.745 9 L CB -0.676 41.230 42.059 -0.254 0.000 0.898 9 L HN 0.239 nan 8.230 nan 0.000 0.433 10 T N -0.540 113.997 114.554 -0.028 0.000 2.746 10 T HA -0.176 4.172 4.350 -0.004 0.000 0.267 10 T C 1.609 176.308 174.700 -0.001 0.000 1.039 10 T CA 1.713 63.813 62.100 0.001 0.000 1.142 10 T CB -0.367 68.505 68.868 0.006 0.000 0.866 10 T HN 0.416 nan 8.240 nan 0.000 0.444 11 N N 0.630 119.323 118.700 -0.011 0.000 2.106 11 N HA -0.117 4.621 4.740 -0.004 0.000 0.188 11 N C 1.469 176.980 175.510 0.003 0.000 1.029 11 N CA 1.124 54.169 53.050 -0.008 0.000 0.848 11 N CB -0.092 38.387 38.487 -0.013 0.000 1.007 11 N HN 0.250 nan 8.380 nan 0.000 0.423 12 D N 0.995 121.396 120.400 0.000 0.000 2.178 12 D HA -0.089 4.548 4.640 -0.004 0.000 0.201 12 D C 1.977 178.313 176.300 0.059 0.000 0.980 12 D CA 0.617 54.629 54.000 0.020 0.000 0.842 12 D CB -0.169 40.633 40.800 0.005 0.000 0.948 12 D HN 0.271 nan 8.370 nan 0.000 0.472 13 L N 0.258 121.524 121.223 0.072 0.000 2.072 13 L HA -0.130 4.207 4.340 -0.004 0.000 0.205 13 L C 2.377 179.316 176.870 0.116 0.000 1.079 13 L CA 0.895 55.829 54.840 0.157 0.000 0.752 13 L CB -0.167 41.995 42.059 0.172 0.000 0.906 13 L HN -0.093 nan 8.230 nan 0.000 0.436 14 E N -0.178 120.041 120.200 0.032 0.000 2.106 14 E HA -0.165 4.182 4.350 -0.004 0.000 0.192 14 E C 2.022 178.621 176.600 -0.002 0.000 0.984 14 E CA 1.593 57.982 56.400 -0.018 0.000 0.806 14 E CB -0.085 29.598 29.700 -0.028 0.000 0.750 14 E HN 0.253 nan 8.360 nan 0.000 0.458 15 T N -0.083 114.482 114.554 0.019 0.000 2.777 15 T HA -0.069 4.278 4.350 -0.004 0.000 0.266 15 T C 1.770 176.492 174.700 0.037 0.000 1.040 15 T CA 1.267 63.377 62.100 0.017 0.000 1.141 15 T CB -0.392 68.485 68.868 0.016 0.000 0.868 15 T HN 0.326 nan 8.240 nan 0.000 0.444 16 A N 1.825 124.696 122.820 0.085 0.000 1.902 16 A HA -0.128 4.189 4.320 -0.004 0.000 0.217 16 A C 2.365 180.021 177.584 0.120 0.000 1.181 16 A CA 1.408 53.522 52.037 0.128 0.000 0.623 16 A CB -0.496 18.632 19.000 0.212 0.000 0.818 16 A HN 0.386 nan 8.150 nan 0.000 0.443 17 R N -0.661 119.903 120.500 0.107 0.000 2.083 17 R HA -0.139 4.198 4.340 -0.004 0.000 0.237 17 R C 2.479 178.764 176.300 -0.025 0.000 1.137 17 R CA 1.343 57.451 56.100 0.012 0.000 0.951 17 R CB -0.493 29.716 30.300 -0.152 0.000 0.851 17 R HN 0.522 nan 8.270 nan 0.000 0.434 18 A N 1.031 123.835 122.820 -0.026 0.000 1.972 18 A HA -0.169 4.148 4.320 -0.004 0.000 0.219 18 A C 1.594 179.157 177.584 -0.035 0.000 1.169 18 A CA 1.330 53.347 52.037 -0.033 0.000 0.635 18 A CB -0.199 18.785 19.000 -0.027 0.000 0.810 18 A HN 0.329 nan 8.150 nan 0.000 0.446 19 E N -1.431 118.752 120.200 -0.029 0.000 2.476 19 E HA 0.281 4.629 4.350 -0.004 0.000 0.191 19 E C 0.990 177.534 176.600 -0.093 0.000 1.064 19 E CA 0.230 56.603 56.400 -0.045 0.000 0.866 19 E CB -0.113 29.570 29.700 -0.028 0.000 0.952 19 E HN 0.710 nan 8.360 nan 0.000 0.492 20 G N 1.221 109.951 108.800 -0.117 0.000 2.160 20 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.251 20 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.251 20 G C 0.616 175.208 174.900 -0.514 0.000 1.008 20 G CA 0.252 45.206 45.100 -0.243 0.000 0.724 20 G HN 0.330 nan 8.290 nan 0.000 0.514 21 L N -0.987 120.086 121.223 -0.249 0.000 2.667 21 L HA 0.438 4.775 4.340 -0.004 0.000 0.232 21 L C 0.823 177.807 176.870 0.189 0.000 1.138 21 L CA -0.470 54.285 54.840 -0.141 0.000 0.921 21 L CB 0.229 42.363 42.059 0.125 0.000 1.180 21 L HN 0.252 nan 8.230 nan 0.000 0.487 22 F N 2.326 122.279 119.950 0.004 0.000 2.404 22 F HA 0.267 4.792 4.527 -0.004 0.000 0.358 22 F C 0.620 176.527 175.800 0.178 0.000 1.120 22 F CA -0.699 57.358 58.000 0.096 0.000 1.144 22 F CB 0.413 39.431 39.000 0.030 0.000 1.133 22 F HN -0.163 nan 8.300 nan 0.000 0.495 23 K N 4.699 125.045 120.400 -0.090 0.000 2.312 23 K HA 0.142 4.459 4.320 -0.004 0.000 0.287 23 K C -0.524 176.033 176.600 -0.072 0.000 1.062 23 K CA -0.268 56.020 56.287 0.003 0.000 0.934 23 K CB 0.790 33.207 32.500 -0.138 0.000 1.027 23 K HN 0.518 nan 8.250 nan 0.000 0.478 24 E N 2.763 123.056 120.200 0.154 0.000 2.175 24 E HA 0.077 4.425 4.350 -0.004 0.000 0.278 24 E C -1.031 175.621 176.600 0.087 0.000 0.969 24 E CA -0.409 56.110 56.400 0.199 0.000 0.796 24 E CB 0.882 30.722 29.700 0.233 0.000 1.104 24 E HN 0.312 nan 8.360 nan 0.000 0.395 25 E N 3.339 123.583 120.200 0.072 0.000 2.259 25 E HA 0.291 4.639 4.350 -0.004 0.000 0.281 25 E C -0.407 176.240 176.600 0.077 0.000 1.027 25 E CA -0.402 56.028 56.400 0.051 0.000 0.838 25 E CB 1.285 31.003 29.700 0.030 0.000 1.066 25 E HN 0.234 nan 8.360 nan 0.000 0.401 26 R N 2.539 123.101 120.500 0.103 0.000 2.255 26 R HA 0.270 4.607 4.340 -0.004 0.000 0.326 26 R C -0.510 175.858 176.300 0.114 0.000 0.986 26 R CA -0.906 55.275 56.100 0.134 0.000 0.847 26 R CB 0.661 31.096 30.300 0.224 0.000 1.111 26 R HN 0.354 nan 8.270 nan 0.000 0.452 27 I N 4.652 125.263 120.570 0.070 0.000 2.533 27 I HA 0.059 4.227 4.170 -0.004 0.000 0.284 27 I C 0.387 176.507 176.117 0.005 0.000 1.109 27 I CA 0.337 61.655 61.300 0.031 0.000 1.412 27 I CB 0.408 38.419 38.000 0.019 0.000 1.396 27 I HN 0.424 nan 8.210 nan 0.000 0.543 28 I N 5.702 126.252 120.570 -0.032 0.000 2.377 28 I HA 0.233 4.400 4.170 -0.004 0.000 0.293 28 I C 1.010 177.083 176.117 -0.074 0.000 0.987 28 I CA -0.239 61.009 61.300 -0.086 0.000 1.185 28 I CB 1.620 39.535 38.000 -0.141 0.000 1.341 28 I HN 0.704 nan 8.210 nan 0.000 0.455 29 T N -0.418 114.084 114.554 -0.087 0.000 3.040 29 T HA 0.140 4.487 4.350 -0.004 0.000 0.250 29 T C 0.667 175.319 174.700 -0.079 0.000 1.058 29 T CA -0.181 61.876 62.100 -0.073 0.000 0.988 29 T CB 0.005 68.832 68.868 -0.069 0.000 0.993 29 T HN 0.594 nan 8.240 nan 0.000 0.519 30 S N 0.878 116.517 115.700 -0.100 0.000 2.774 30 S HA 0.861 5.329 4.470 -0.004 0.000 0.300 30 S C 0.280 174.830 174.600 -0.084 0.000 1.124 30 S CA -0.703 57.443 58.200 -0.091 0.000 0.993 30 S CB 1.099 64.234 63.200 -0.108 0.000 1.166 30 S HN 0.558 nan 8.310 nan 0.000 0.550 31 A N 0.262 123.038 122.820 -0.074 0.000 2.313 31 A HA 0.522 4.839 4.320 -0.004 0.000 0.261 31 A C 0.171 177.700 177.584 -0.091 0.000 1.090 31 A CA -0.325 51.670 52.037 -0.071 0.000 0.807 31 A CB -0.248 18.716 19.000 -0.059 0.000 1.055 31 A HN 0.780 nan 8.150 nan 0.000 0.492 32 Q N 0.438 120.184 119.800 -0.090 0.000 2.297 32 Q HA 0.424 4.762 4.340 -0.004 0.000 0.267 32 Q C -0.135 175.793 176.000 -0.120 0.000 1.006 32 Q CA 0.770 56.506 55.803 -0.112 0.000 0.896 32 Q CB 0.091 28.770 28.738 -0.099 0.000 1.186 32 Q HN 0.758 nan 8.270 nan 0.000 0.392 33 Q N 1.823 121.536 119.800 -0.146 0.000 2.919 33 Q HA 0.561 4.898 4.340 -0.004 0.000 0.323 33 Q C -0.594 175.291 176.000 -0.192 0.000 0.829 33 Q CA -0.403 55.305 55.803 -0.159 0.000 0.803 33 Q CB -0.136 28.528 28.738 -0.123 0.000 1.423 33 Q HN 0.391 nan 8.270 nan 0.000 0.478 34 A N 0.254 122.944 122.820 -0.217 0.000 1.873 34 A HA -0.083 4.234 4.320 -0.004 0.000 0.215 34 A C 0.591 178.092 177.584 -0.139 0.000 1.186 34 A CA 2.105 53.999 52.037 -0.239 0.000 0.616 34 A CB -0.620 18.223 19.000 -0.263 0.000 0.823 34 A HN 0.651 nan 8.150 nan 0.000 0.442 35 D N -0.026 120.323 120.400 -0.085 0.000 2.428 35 D HA 0.449 5.087 4.640 -0.004 0.000 0.221 35 D C -0.059 176.230 176.300 -0.018 0.000 1.123 35 D CA -0.385 53.607 54.000 -0.013 0.000 0.869 35 D CB 0.019 40.840 40.800 0.035 0.000 1.032 35 D HN 0.460 nan 8.370 nan 0.000 0.506 36 I N 0.183 120.712 120.570 -0.069 0.000 2.863 36 I HA 0.694 4.862 4.170 -0.004 0.000 0.311 36 I C -0.212 175.794 176.117 -0.185 0.000 1.026 36 I CA -0.901 60.315 61.300 -0.140 0.000 1.077 36 I CB 2.125 39.981 38.000 -0.239 0.000 1.262 36 I HN 0.232 nan 8.210 nan 0.000 0.461 37 T N 1.694 116.097 114.554 -0.252 0.000 2.829 37 T HA 0.699 5.046 4.350 -0.004 0.000 0.280 37 T C -0.118 174.464 174.700 -0.197 0.000 0.999 37 T CA -0.637 61.262 62.100 -0.336 0.000 0.983 37 T CB 1.589 70.191 68.868 -0.444 0.000 0.968 37 T HN 0.770 nan 8.240 nan 0.000 0.446 38 V N 0.573 120.406 119.914 -0.135 0.000 3.267 38 V HA 0.856 4.973 4.120 -0.004 0.000 0.317 38 V C 1.951 178.018 176.094 -0.046 0.000 1.131 38 V CA -0.442 61.822 62.300 -0.060 0.000 1.031 38 V CB 0.253 32.089 31.823 0.021 0.000 1.159 38 V HN 1.117 nan 8.190 nan 0.000 0.454 39 A N 1.287 124.099 122.820 -0.013 0.000 1.929 39 A HA -0.289 4.028 4.320 -0.004 0.000 0.221 39 A C 1.569 179.147 177.584 -0.011 0.000 1.211 39 A CA 2.774 54.806 52.037 -0.009 0.000 0.657 39 A CB -1.316 17.690 19.000 0.010 0.000 0.827 39 A HN 1.263 nan 8.150 nan 0.000 0.462 40 D N -2.407 117.992 120.400 -0.002 0.000 2.363 40 D HA 0.300 4.938 4.640 -0.004 0.000 0.226 40 D C 1.165 177.460 176.300 -0.008 0.000 1.020 40 D CA 1.139 55.139 54.000 0.001 0.000 0.892 40 D CB -0.609 40.199 40.800 0.013 0.000 0.900 40 D HN 1.044 nan 8.370 nan 0.000 0.531 41 G N -0.032 108.747 108.800 -0.035 0.000 2.195 41 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.246 41 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.246 41 G C 0.431 175.289 174.900 -0.070 0.000 0.984 41 G CA 0.360 45.426 45.100 -0.056 0.000 0.633 41 G HN 0.842 nan 8.290 nan 0.000 0.525 42 S N 0.612 116.293 115.700 -0.031 0.000 2.585 42 S HA 0.555 5.022 4.470 -0.004 0.000 0.273 42 S C 0.034 174.601 174.600 -0.055 0.000 1.339 42 S CA -0.456 57.756 58.200 0.020 0.000 1.028 42 S CB 0.991 64.221 63.200 0.051 0.000 0.906 42 S HN 0.396 nan 8.310 nan 0.000 0.528 43 H N 0.500 119.584 119.070 0.023 0.000 2.458 43 H HA 0.621 5.175 4.556 -0.004 0.000 0.330 43 H C -0.056 175.296 175.328 0.040 0.000 1.111 43 H CA -0.504 55.554 56.048 0.016 0.000 1.245 43 H CB 1.682 31.450 29.762 0.009 0.000 1.456 43 H HN 0.703 nan 8.280 nan 0.000 0.488 44 V N 0.744 120.735 119.914 0.129 0.000 3.114 44 V HA 0.396 4.513 4.120 -0.004 0.000 0.308 44 V C -0.534 175.624 176.094 0.106 0.000 1.168 44 V CA -1.124 61.260 62.300 0.141 0.000 1.015 44 V CB 2.491 34.428 31.823 0.188 0.000 1.050 44 V HN 0.435 nan 8.190 nan 0.000 0.433 45 I N 3.181 123.836 120.570 0.142 0.000 2.312 45 I HA 0.366 4.533 4.170 -0.004 0.000 0.291 45 I C 0.194 176.344 176.117 0.054 0.000 1.031 45 I CA -0.040 61.295 61.300 0.058 0.000 1.293 45 I CB 0.683 38.743 38.000 0.101 0.000 1.403 45 I HN 0.858 nan 8.210 nan 0.000 0.484 46 N N 6.184 124.840 118.700 -0.073 0.000 2.401 46 N HA 0.132 4.869 4.740 -0.004 0.000 0.255 46 N C -0.575 174.888 175.510 -0.079 0.000 1.110 46 N CA 0.099 53.143 53.050 -0.009 0.000 0.949 46 N CB 0.156 38.561 38.487 -0.135 0.000 1.110 46 N HN 0.291 nan 8.380 nan 0.000 0.490 47 F N 1.966 122.022 119.950 0.176 0.000 2.855 47 F HA 0.209 4.733 4.527 -0.005 0.000 0.317 47 F C 0.585 176.431 175.800 0.076 0.000 1.169 47 F CA -0.592 57.442 58.000 0.056 0.000 1.299 47 F CB 0.116 39.049 39.000 -0.111 0.000 0.962 47 F HN 0.603 nan 8.300 nan 0.000 0.506 48 C N -1.255 118.192 119.300 0.245 0.000 3.359 48 C HA 0.864 5.321 4.460 -0.004 0.000 0.279 48 C C 0.348 175.417 174.990 0.133 0.000 2.476 48 C CA -0.779 58.368 59.018 0.216 0.000 1.566 48 C CB -1.498 26.425 27.740 0.305 0.000 3.185 48 C HN 0.287 nan 8.230 nan 0.000 0.435 49 A N 1.174 124.002 122.820 0.012 0.000 2.311 49 A HA 0.756 5.073 4.320 -0.004 0.000 0.334 49 A C 0.486 177.904 177.584 -0.276 0.000 1.139 49 A CA -0.424 51.561 52.037 -0.087 0.000 0.830 49 A CB 0.801 19.724 19.000 -0.129 0.000 1.234 49 A HN 0.437 nan 8.150 nan 0.000 0.483 50 N N 1.064 119.589 118.700 -0.291 0.000 2.313 50 N HA -0.030 4.707 4.740 -0.004 0.000 0.207 50 N C -0.065 175.068 175.510 -0.628 0.000 1.141 50 N CA 0.167 52.875 53.050 -0.569 0.000 0.830 50 N CB 0.027 38.426 38.487 -0.146 0.000 1.008 50 N HN 0.605 nan 8.380 nan 0.000 0.481 51 N N 0.824 119.242 118.700 -0.470 0.000 3.111 51 N HA -0.001 4.737 4.740 -0.004 0.000 0.302 51 N C 0.568 175.872 175.510 -0.343 0.000 1.317 51 N CA -0.231 52.632 53.050 -0.312 0.000 1.151 51 N CB -0.323 38.024 38.487 -0.233 0.000 1.456 51 N HN 0.090 nan 8.380 nan 0.000 0.547 52 Y N -0.044 120.089 120.300 -0.279 0.000 2.181 52 Y HA -0.184 4.364 4.550 -0.004 0.000 0.284 52 Y C 1.538 177.224 175.900 -0.358 0.000 1.179 52 Y CA 1.268 59.096 58.100 -0.454 0.000 1.179 52 Y CB -0.057 37.785 38.460 -1.030 0.000 0.973 52 Y HN 0.324 nan 8.280 nan 0.000 0.519 53 L N -1.194 119.962 121.223 -0.111 0.000 2.700 53 L HA 0.314 4.652 4.340 -0.004 0.000 0.234 53 L C 1.341 178.151 176.870 -0.100 0.000 1.156 53 L CA 0.330 55.109 54.840 -0.101 0.000 0.946 53 L CB -0.238 41.785 42.059 -0.059 0.000 1.216 53 L HN 0.342 nan 8.230 nan 0.000 0.493 54 G N 1.068 109.789 108.800 -0.133 0.000 2.273 54 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.280 54 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.280 54 G C 0.538 175.409 174.900 -0.049 0.000 1.047 54 G CA 0.388 45.411 45.100 -0.127 0.000 0.869 54 G HN 0.410 nan 8.290 nan 0.000 0.502 55 L N -1.000 120.199 121.223 -0.040 0.000 2.693 55 L HA 0.347 4.685 4.340 -0.004 0.000 0.235 55 L C 2.731 179.607 176.870 0.010 0.000 1.127 55 L CA 0.598 55.446 54.840 0.013 0.000 0.914 55 L CB -0.126 41.911 42.059 -0.036 0.000 1.193 55 L HN 0.329 nan 8.230 nan 0.000 0.502 56 A N 0.758 123.557 122.820 -0.034 0.000 2.024 56 A HA -0.219 4.098 4.320 -0.004 0.000 0.220 56 A C 1.700 179.269 177.584 -0.025 0.000 1.164 56 A CA 2.057 54.070 52.037 -0.039 0.000 0.643 56 A CB -0.415 18.544 19.000 -0.069 0.000 0.806 56 A HN 0.468 nan 8.150 nan 0.000 0.451 57 N N -1.554 117.132 118.700 -0.023 0.000 2.365 57 N HA 0.104 4.841 4.740 -0.004 0.000 0.257 57 N C -0.338 175.158 175.510 -0.024 0.000 1.287 57 N CA -0.363 52.669 53.050 -0.031 0.000 0.882 57 N CB -0.283 38.167 38.487 -0.061 0.000 1.250 57 N HN 0.550 nan 8.380 nan 0.000 0.507 58 H N 0.025 119.062 119.070 -0.055 0.000 2.803 58 H HA 0.171 4.725 4.556 -0.004 0.000 0.330 58 H C -1.489 173.815 175.328 -0.039 0.000 1.057 58 H CA -1.136 54.883 56.048 -0.048 0.000 1.458 58 H CB 1.335 31.067 29.762 -0.050 0.000 1.470 58 H HN 0.101 nan 8.280 nan 0.000 0.560 59 P HA -0.191 nan 4.420 nan 0.000 0.216 59 P C 0.781 178.150 177.300 0.115 0.000 1.153 59 P CA 1.388 64.472 63.100 -0.027 0.000 0.858 59 P CB 0.325 31.953 31.700 -0.121 0.000 0.789 60 D N -1.158 119.447 120.400 0.342 0.000 2.144 60 D HA -0.092 4.545 4.640 -0.004 0.000 0.199 60 D C 1.982 178.327 176.300 0.076 0.000 0.984 60 D CA 0.953 55.060 54.000 0.180 0.000 0.834 60 D CB -0.640 40.232 40.800 0.120 0.000 0.955 60 D HN 0.188 nan 8.370 nan 0.000 0.465 61 L N 0.144 121.418 121.223 0.085 0.000 2.109 61 L HA -0.018 4.320 4.340 -0.004 0.000 0.207 61 L C 2.436 179.317 176.870 0.019 0.000 1.086 61 L CA 0.514 55.366 54.840 0.020 0.000 0.760 61 L CB -0.201 41.866 42.059 0.013 0.000 0.910 61 L HN 0.006 nan 8.230 nan 0.000 0.437 62 I N 0.160 120.750 120.570 0.033 0.000 2.226 62 I HA -0.279 3.889 4.170 -0.004 0.000 0.245 62 I C 2.824 178.950 176.117 0.014 0.000 1.100 62 I CA 1.195 62.506 61.300 0.017 0.000 1.374 62 I CB -0.403 37.603 38.000 0.010 0.000 1.057 62 I HN 0.192 nan 8.210 nan 0.000 0.413 63 A N 0.751 123.583 122.820 0.019 0.000 1.902 63 A HA -0.174 4.143 4.320 -0.004 0.000 0.217 63 A C 2.540 180.128 177.584 0.007 0.000 1.181 63 A CA 1.900 53.946 52.037 0.014 0.000 0.623 63 A CB -0.821 18.190 19.000 0.018 0.000 0.818 63 A HN 0.437 nan 8.150 nan 0.000 0.443 64 A N -0.196 122.625 122.820 0.001 0.000 1.902 64 A HA 0.178 4.495 4.320 -0.004 0.000 0.217 64 A C 2.503 180.076 177.584 -0.018 0.000 1.181 64 A CA 2.043 54.071 52.037 -0.015 0.000 0.623 64 A CB -0.998 17.984 19.000 -0.030 0.000 0.818 64 A HN 1.052 nan 8.150 nan 0.000 0.443 65 A N -0.122 122.691 122.820 -0.012 0.000 1.902 65 A HA -0.170 4.147 4.320 -0.004 0.000 0.217 65 A C 2.123 179.714 177.584 0.012 0.000 1.181 65 A CA 1.834 53.866 52.037 -0.008 0.000 0.623 65 A CB -0.426 18.574 19.000 0.001 0.000 0.818 65 A HN 0.546 nan 8.150 nan 0.000 0.443 66 K N -0.396 120.015 120.400 0.017 0.000 2.026 66 K HA -0.048 4.269 4.320 -0.004 0.000 0.208 66 K C 2.321 178.938 176.600 0.029 0.000 1.048 66 K CA 1.122 57.425 56.287 0.027 0.000 0.929 66 K CB -0.332 32.179 32.500 0.019 0.000 0.713 66 K HN 0.431 nan 8.250 nan 0.000 0.439 67 A N 1.736 124.568 122.820 0.020 0.000 1.933 67 A HA -0.028 4.289 4.320 -0.004 0.000 0.218 67 A C 1.524 179.132 177.584 0.040 0.000 1.175 67 A CA 1.415 53.467 52.037 0.026 0.000 0.628 67 A CB -1.021 17.988 19.000 0.014 0.000 0.814 67 A HN 0.378 nan 8.150 nan 0.000 0.444 71 S N -0.615 115.144 115.700 0.099 0.000 2.475 71 S HA 0.030 4.497 4.470 -0.004 0.000 0.224 71 S C 1.197 175.789 174.600 -0.014 0.000 1.042 71 S CA 0.711 58.958 58.200 0.077 0.000 0.935 71 S CB -0.014 63.293 63.200 0.177 0.000 0.801 71 S HN 0.145 nan 8.310 nan 0.000 0.509 72 H N 1.398 120.473 119.070 0.008 0.000 2.672 72 H HA 0.567 5.120 4.556 -0.004 0.000 0.277 72 H C 1.164 176.505 175.328 0.022 0.000 1.074 72 H CA 0.120 56.174 56.048 0.010 0.000 1.173 72 H CB 0.640 30.398 29.762 -0.007 0.000 1.558 72 H HN 0.670 nan 8.280 nan 0.000 0.539 73 G N 0.167 109.042 108.800 0.125 0.000 2.728 73 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.294 73 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.294 73 G C 0.211 175.207 174.900 0.161 0.000 1.342 73 G CA -0.047 45.127 45.100 0.124 0.000 0.866 73 G HN 0.242 nan 8.290 nan 0.000 0.534 74 F N 1.284 121.249 119.950 0.025 0.000 2.220 74 F HA 0.502 5.026 4.527 -0.004 0.000 0.290 74 F C 1.566 177.379 175.800 0.021 0.000 1.080 74 F CA 2.223 60.234 58.000 0.018 0.000 1.318 74 F CB -0.102 38.903 39.000 0.009 0.000 1.063 74 F HN 1.101 nan 8.300 nan 0.000 0.498 78 S N -0.563 115.070 115.700 -0.113 0.000 2.586 78 S HA 0.565 5.032 4.470 -0.004 0.000 0.277 78 S C -0.346 174.127 174.600 -0.212 0.000 1.131 78 S CA 0.060 58.161 58.200 -0.165 0.000 0.848 78 S CB 0.907 63.995 63.200 -0.187 0.000 1.091 78 S HN 1.804 nan 8.310 nan 0.000 0.453 79 V N 3.154 122.911 119.914 -0.262 0.000 3.133 79 V HA 0.612 4.730 4.120 -0.004 0.000 0.305 79 V C 1.687 177.543 176.094 -0.397 0.000 1.084 79 V CA -0.419 61.695 62.300 -0.310 0.000 1.089 79 V CB 0.498 32.166 31.823 -0.258 0.000 1.073 79 V HN 0.990 nan 8.190 nan 0.000 0.477 80 R N 1.360 121.564 120.500 -0.493 0.000 2.091 80 R HA -0.137 4.201 4.340 -0.004 0.000 0.238 80 R C 1.917 178.071 176.300 -0.243 0.000 1.136 80 R CA 2.341 58.173 56.100 -0.448 0.000 0.959 80 R CB -0.996 28.904 30.300 -0.667 0.000 0.856 80 R HN 1.011 nan 8.270 nan 0.000 0.437 81 F N -0.404 119.384 119.950 -0.270 0.000 2.502 81 F HA 0.062 4.586 4.527 -0.004 0.000 0.298 81 F C 1.631 177.360 175.800 -0.117 0.000 1.111 81 F CA 0.411 58.321 58.000 -0.149 0.000 1.445 81 F CB -0.271 38.655 39.000 -0.124 0.000 1.081 81 F HN -0.151 nan 8.300 nan 0.000 0.558 82 I N 0.371 120.488 120.570 -0.755 0.000 3.284 82 I HA -0.041 4.127 4.170 -0.004 0.000 0.231 82 I C 1.161 177.104 176.117 -0.291 0.000 1.041 82 I CA 0.826 61.766 61.300 -0.601 0.000 1.478 82 I CB -0.352 37.227 38.000 -0.702 0.000 1.340 82 I HN 0.349 nan 8.210 nan 0.000 0.449 83 C N -0.422 118.718 119.300 -0.265 0.000 3.214 83 C HA 0.600 5.057 4.460 -0.004 0.000 0.261 83 C C 1.135 176.022 174.990 -0.173 0.000 2.279 83 C CA -0.501 58.414 59.018 -0.171 0.000 1.606 83 C CB -0.841 26.823 27.740 -0.127 0.000 3.251 83 C HN 0.560 nan 8.230 nan 0.000 0.443 84 G N 0.483 109.142 108.800 -0.234 0.000 3.277 84 G HA2 0.380 4.337 3.960 -0.004 0.000 0.243 84 G HA3 0.380 4.337 3.960 -0.004 0.000 0.243 84 G C 0.212 174.868 174.900 -0.406 0.000 1.107 84 G CA 0.208 45.144 45.100 -0.274 0.000 0.771 84 G HN 0.501 nan 8.290 nan 0.000 0.544 85 T N 1.513 115.893 114.554 -0.289 0.000 2.770 85 T HA 0.454 4.802 4.350 -0.004 0.000 0.297 85 T C -0.083 174.586 174.700 -0.051 0.000 0.997 85 T CA -0.210 61.725 62.100 -0.276 0.000 0.949 85 T CB 1.720 70.507 68.868 -0.134 0.000 0.941 85 T HN 0.207 nan 8.240 nan 0.000 0.457 86 Q N 1.490 121.390 119.800 0.166 0.000 2.195 86 Q HA 0.245 4.583 4.340 -0.004 0.000 0.250 86 Q C 0.828 176.964 176.000 0.226 0.000 0.988 86 Q CA -1.020 54.941 55.803 0.263 0.000 0.911 86 Q CB 1.139 30.119 28.738 0.403 0.000 1.258 86 Q HN 0.650 nan 8.270 nan 0.000 0.475 87 D N -0.139 120.367 120.400 0.178 0.000 2.149 87 D HA -0.161 4.476 4.640 -0.004 0.000 0.198 87 D C 1.207 177.554 176.300 0.079 0.000 0.990 87 D CA 1.493 55.565 54.000 0.121 0.000 0.839 87 D CB -0.306 40.565 40.800 0.119 0.000 0.948 87 D HN 0.248 nan 8.370 nan 0.000 0.460 88 S N -0.176 115.541 115.700 0.028 0.000 2.423 88 S HA -0.131 4.336 4.470 -0.004 0.000 0.231 88 S C 1.599 176.126 174.600 -0.122 0.000 1.014 88 S CA 0.905 59.026 58.200 -0.132 0.000 0.965 88 S CB -0.439 62.525 63.200 -0.394 0.000 0.785 88 S HN 0.453 nan 8.310 nan 0.000 0.495 89 H N 1.460 120.505 119.070 -0.042 0.000 2.321 89 H HA 0.045 4.599 4.556 -0.004 0.000 0.300 89 H C 2.187 177.506 175.328 -0.015 0.000 1.087 89 H CA 1.274 57.306 56.048 -0.028 0.000 1.319 89 H CB 0.093 29.847 29.762 -0.012 0.000 1.379 89 H HN 0.062 nan 8.280 nan 0.000 0.501 90 K N 0.638 121.112 120.400 0.123 0.000 2.097 90 K HA -0.147 4.170 4.320 -0.004 0.000 0.205 90 K C 2.093 178.709 176.600 0.026 0.000 1.050 90 K CA 1.102 57.429 56.287 0.066 0.000 0.938 90 K CB -0.243 32.291 32.500 0.058 0.000 0.718 90 K HN 0.498 nan 8.250 nan 0.000 0.442 91 E N 0.743 120.947 120.200 0.007 0.000 2.077 91 E HA -0.195 4.152 4.350 -0.004 0.000 0.193 91 E C 1.958 178.538 176.600 -0.033 0.000 0.989 91 E CA 0.858 57.249 56.400 -0.016 0.000 0.800 91 E CB -0.043 29.637 29.700 -0.033 0.000 0.746 91 E HN 0.074 nan 8.360 nan 0.000 0.452 92 L N 1.491 122.683 121.223 -0.051 0.000 2.046 92 L HA -0.153 4.184 4.340 -0.004 0.000 0.208 92 L C 1.881 178.717 176.870 -0.056 0.000 1.077 92 L CA 1.924 56.722 54.840 -0.070 0.000 0.747 92 L CB -0.412 41.592 42.059 -0.091 0.000 0.896 92 L HN 0.135 nan 8.230 nan 0.000 0.432 93 E N -0.915 119.273 120.200 -0.020 0.000 2.110 93 E HA -0.267 4.081 4.350 -0.004 0.000 0.193 93 E C 2.145 178.731 176.600 -0.023 0.000 0.988 93 E CA 1.464 57.854 56.400 -0.017 0.000 0.804 93 E CB -0.139 29.572 29.700 0.019 0.000 0.745 93 E HN 0.658 nan 8.360 nan 0.000 0.458 94 Q N 0.673 120.466 119.800 -0.011 0.000 2.084 94 Q HA -0.150 4.187 4.340 -0.004 0.000 0.202 94 Q C 2.117 178.114 176.000 -0.005 0.000 0.978 94 Q CA 1.126 56.926 55.803 -0.004 0.000 0.844 94 Q CB -0.048 28.691 28.738 0.001 0.000 0.898 94 Q HN 0.069 nan 8.270 nan 0.000 0.426 95 K N 0.647 121.036 120.400 -0.017 0.000 2.057 95 K HA -0.125 4.192 4.320 -0.004 0.000 0.207 95 K C 1.988 178.588 176.600 -0.001 0.000 1.049 95 K CA 0.850 57.132 56.287 -0.008 0.000 0.931 95 K CB -0.009 32.470 32.500 -0.036 0.000 0.714 95 K HN 0.158 nan 8.250 nan 0.000 0.440 96 L N 0.163 121.343 121.223 -0.071 0.000 2.027 96 L HA -0.168 4.169 4.340 -0.004 0.000 0.206 96 L C 2.543 179.393 176.870 -0.033 0.000 1.074 96 L CA 1.249 56.007 54.840 -0.136 0.000 0.745 96 L CB -0.470 41.400 42.059 -0.315 0.000 0.898 96 L HN 0.252 nan 8.230 nan 0.000 0.433 97 A N -0.078 122.727 122.820 -0.025 0.000 1.883 97 A HA -0.235 4.082 4.320 -0.004 0.000 0.217 97 A C 2.493 180.104 177.584 0.045 0.000 1.186 97 A CA 1.934 53.976 52.037 0.010 0.000 0.624 97 A CB -0.829 18.174 19.000 0.005 0.000 0.822 97 A HN 0.435 nan 8.150 nan 0.000 0.444 98 A N -1.253 121.596 122.820 0.049 0.000 1.877 98 A HA -0.071 4.247 4.320 -0.004 0.000 0.216 98 A C 2.082 179.711 177.584 0.075 0.000 1.186 98 A CA 1.660 53.727 52.037 0.051 0.000 0.620 98 A CB -0.779 18.247 19.000 0.044 0.000 0.822 98 A HN 0.725 nan 8.150 nan 0.000 0.443 99 F N 0.519 120.452 119.950 -0.028 0.000 2.126 99 F HA -0.137 4.388 4.527 -0.003 0.000 0.299 99 F C 1.713 177.527 175.800 0.023 0.000 1.096 99 F CA 1.870 59.861 58.000 -0.015 0.000 1.255 99 F CB -0.155 38.820 39.000 -0.041 0.000 0.997 99 F HN 0.125 nan 8.300 nan 0.000 0.479 100 L N 0.002 121.351 121.223 0.209 0.000 2.554 100 L HA 0.228 4.565 4.340 -0.004 0.000 0.226 100 L C 1.238 178.199 176.870 0.151 0.000 1.137 100 L CA 0.242 55.200 54.840 0.197 0.000 0.863 100 L CB -1.280 40.898 42.059 0.197 0.000 0.985 100 L HN 0.423 nan 8.230 nan 0.000 0.451 104 D N -0.774 119.632 120.400 0.009 0.000 2.665 104 D HA 0.725 5.363 4.640 -0.004 0.000 0.287 104 D C -1.841 174.465 176.300 0.010 0.000 1.266 104 D CA -0.141 53.862 54.000 0.005 0.000 0.830 104 D CB 2.195 42.995 40.800 0.001 0.000 1.356 104 D HN 0.129 nan 8.370 nan 0.000 0.437 105 A N 0.741 123.564 122.820 0.005 0.000 2.549 105 A HA 0.715 5.033 4.320 -0.004 0.000 0.297 105 A C -1.588 176.006 177.584 0.017 0.000 1.061 105 A CA -0.653 51.400 52.037 0.026 0.000 0.690 105 A CB 1.101 20.097 19.000 -0.008 0.000 1.287 105 A HN 0.516 nan 8.150 nan 0.000 0.402 106 I N 2.049 122.647 120.570 0.046 0.000 2.498 106 I HA 0.570 4.738 4.170 -0.004 0.000 0.290 106 I C -1.361 174.793 176.117 0.062 0.000 1.032 106 I CA -1.099 60.169 61.300 -0.054 0.000 1.073 106 I CB 1.233 39.071 38.000 -0.270 0.000 1.251 106 I HN 0.652 nan 8.210 nan 0.000 0.426 107 L N 7.541 128.804 121.223 0.066 0.000 2.371 107 L HA 0.396 4.733 4.340 -0.004 0.000 0.272 107 L C -1.116 175.760 176.870 0.010 0.000 1.124 107 L CA -0.205 54.728 54.840 0.154 0.000 0.816 107 L CB 0.796 42.961 42.059 0.178 0.000 1.129 107 L HN 0.543 nan 8.230 nan 0.000 0.448 108 Y N -1.099 119.315 120.300 0.190 0.000 2.634 108 Y HA 0.148 4.696 4.550 -0.005 0.000 0.340 108 Y C 1.040 177.003 175.900 0.105 0.000 1.058 108 Y CA -0.704 57.487 58.100 0.153 0.000 1.081 108 Y CB 1.881 40.410 38.460 0.116 0.000 1.295 108 Y HN 0.575 nan 8.280 nan 0.000 0.487 109 S N -0.974 114.878 115.700 0.254 0.000 2.561 109 S HA 0.173 4.641 4.470 -0.004 0.000 0.225 109 S C 0.199 174.878 174.600 0.130 0.000 0.977 109 S CA 0.533 58.820 58.200 0.146 0.000 0.926 109 S CB -0.406 62.854 63.200 0.101 0.000 0.769 109 S HN 0.655 nan 8.310 nan 0.000 0.533 110 S N -1.599 114.198 115.700 0.161 0.000 2.595 110 S HA 0.342 4.810 4.470 -0.004 0.000 0.270 110 S C 0.235 174.874 174.600 0.066 0.000 1.145 110 S CA -0.313 57.952 58.200 0.108 0.000 0.825 110 S CB 0.689 63.961 63.200 0.120 0.000 1.107 110 S HN 0.174 nan 8.310 nan 0.000 0.461 111 C N 0.886 120.184 119.300 -0.005 0.000 2.446 111 C HA 0.144 4.601 4.460 -0.004 0.000 0.279 111 C C 2.221 177.179 174.990 -0.052 0.000 1.366 111 C CA 0.865 59.812 59.018 -0.117 0.000 1.763 111 C CB -2.007 25.621 27.740 -0.186 0.000 1.929 111 C HN 0.784 nan 8.230 nan 0.000 0.509 112 F N 1.802 121.720 119.950 -0.054 0.000 2.126 112 F HA -0.114 4.410 4.527 -0.004 0.000 0.299 112 F C 2.190 177.968 175.800 -0.037 0.000 1.096 112 F CA 2.258 60.262 58.000 0.006 0.000 1.255 112 F CB -0.394 38.638 39.000 0.052 0.000 0.997 112 F HN 0.305 nan 8.300 nan 0.000 0.479 113 D N -0.147 120.374 120.400 0.201 0.000 2.194 113 D HA -0.079 4.559 4.640 -0.004 0.000 0.204 113 D C 2.348 178.440 176.300 -0.346 0.000 0.964 113 D CA 1.149 55.191 54.000 0.070 0.000 0.846 113 D CB -0.314 40.593 40.800 0.178 0.000 0.962 113 D HN 0.371 nan 8.370 nan 0.000 0.490 114 A N 1.725 124.197 122.820 -0.581 0.000 1.877 114 A HA -0.207 4.110 4.320 -0.004 0.000 0.216 114 A C 2.011 179.224 177.584 -0.618 0.000 1.186 114 A CA 1.360 52.737 52.037 -1.099 0.000 0.620 114 A CB -0.413 18.216 19.000 -0.618 0.000 0.822 114 A HN 0.112 nan 8.150 nan 0.000 0.443 115 N N 0.124 118.611 118.700 -0.354 0.000 2.142 115 N HA -0.094 4.644 4.740 -0.004 0.000 0.186 115 N C 1.849 177.290 175.510 -0.114 0.000 1.023 115 N CA 1.463 54.383 53.050 -0.217 0.000 0.852 115 N CB -0.889 37.528 38.487 -0.116 0.000 0.998 115 N HN 0.467 nan 8.380 nan 0.000 0.424 116 G N -0.177 108.558 108.800 -0.107 0.000 2.432 116 G HA2 -0.140 3.817 3.960 -0.004 0.000 0.219 116 G HA3 -0.140 3.817 3.960 -0.004 0.000 0.219 116 G C 1.242 176.157 174.900 0.025 0.000 1.135 116 G CA 1.012 46.119 45.100 0.011 0.000 0.767 116 G HN 0.439 nan 8.290 nan 0.000 0.550 117 G N -0.447 108.304 108.800 -0.081 0.000 3.284 117 G HA2 0.326 4.284 3.960 -0.004 0.000 0.236 117 G HA3 0.326 4.284 3.960 -0.004 0.000 0.236 117 G C 1.161 176.025 174.900 -0.060 0.000 1.158 117 G CA 0.236 45.332 45.100 -0.006 0.000 0.774 117 G HN 0.334 nan 8.290 nan 0.000 0.545 118 L N -0.689 120.415 121.223 -0.198 0.000 2.117 118 L HA 0.403 4.740 4.340 -0.004 0.000 0.200 118 L C 2.404 179.118 176.870 -0.260 0.000 1.110 118 L CA 1.275 55.913 54.840 -0.336 0.000 0.774 118 L CB -0.700 40.929 42.059 -0.716 0.000 0.934 118 L HN 0.128 nan 8.230 nan 0.000 0.456 119 F N 0.864 120.827 119.950 0.021 0.000 2.065 119 F HA -0.256 4.268 4.527 -0.005 0.000 0.298 119 F C 2.685 178.526 175.800 0.069 0.000 1.112 119 F CA 2.017 60.043 58.000 0.044 0.000 1.212 119 F CB -1.093 37.922 39.000 0.026 0.000 0.975 119 F HN 0.322 nan 8.300 nan 0.000 0.476 120 E N -0.018 120.330 120.200 0.247 0.000 2.160 120 E HA -0.202 4.145 4.350 -0.004 0.000 0.195 120 E C 1.820 178.522 176.600 0.169 0.000 0.991 120 E CA 1.787 58.296 56.400 0.181 0.000 0.810 120 E CB -0.133 29.657 29.700 0.150 0.000 0.742 120 E HN 0.424 nan 8.360 nan 0.000 0.466 121 T N 0.461 115.107 114.554 0.154 0.000 2.985 121 T HA -0.004 4.343 4.350 -0.004 0.000 0.266 121 T C 1.691 176.580 174.700 0.315 0.000 1.076 121 T CA 0.749 62.962 62.100 0.190 0.000 1.135 121 T CB 0.080 69.011 68.868 0.104 0.000 0.890 121 T HN 0.169 nan 8.240 nan 0.000 0.480 122 L N -0.611 120.746 121.223 0.224 0.000 2.609 122 L HA 0.431 4.768 4.340 -0.004 0.000 0.230 122 L C 0.192 177.164 176.870 0.170 0.000 1.087 122 L CA 0.193 55.151 54.840 0.196 0.000 0.874 122 L CB 0.168 42.300 42.059 0.121 0.000 1.114 122 L HN 0.111 nan 8.230 nan 0.000 0.488 123 L N -1.107 120.228 121.223 0.186 0.000 2.333 123 L HA 0.800 5.138 4.340 -0.004 0.000 0.263 123 L C 0.029 176.986 176.870 0.146 0.000 1.014 123 L CA -0.618 54.328 54.840 0.177 0.000 0.820 123 L CB 2.009 44.185 42.059 0.196 0.000 1.352 123 L HN -0.111 nan 8.230 nan 0.000 0.421 124 G N -0.647 108.219 108.800 0.110 0.000 3.222 124 G HA2 0.544 4.501 3.960 -0.004 0.000 0.263 124 G HA3 0.544 4.501 3.960 -0.004 0.000 0.263 124 G C 0.443 175.375 174.900 0.054 0.000 1.312 124 G CA 0.111 45.259 45.100 0.080 0.000 0.934 124 G HN 0.668 nan 8.290 nan 0.000 0.577 125 A N -0.753 122.089 122.820 0.037 0.000 2.024 125 A HA 0.013 4.331 4.320 -0.004 0.000 0.220 125 A C 1.784 179.376 177.584 0.014 0.000 1.164 125 A CA 2.057 54.108 52.037 0.023 0.000 0.643 125 A CB -0.412 18.599 19.000 0.018 0.000 0.806 125 A HN 0.635 nan 8.150 nan 0.000 0.451 126 E N -0.040 120.159 120.200 -0.000 0.000 2.502 126 E HA -0.000 4.347 4.350 -0.004 0.000 0.194 126 E C -0.373 176.216 176.600 -0.018 0.000 1.062 126 E CA 0.026 56.413 56.400 -0.021 0.000 0.867 126 E CB 0.128 29.791 29.700 -0.062 0.000 0.888 126 E HN 0.626 nan 8.360 nan 0.000 0.510 127 D N -0.183 120.227 120.400 0.016 0.000 2.487 127 D HA 0.536 5.173 4.640 -0.004 0.000 0.262 127 D C -0.423 175.937 176.300 0.100 0.000 1.130 127 D CA -0.487 53.547 54.000 0.057 0.000 1.038 127 D CB 1.530 42.388 40.800 0.096 0.000 1.142 127 D HN -0.028 nan 8.370 nan 0.000 0.575 128 A N 0.120 123.023 122.820 0.139 0.000 2.515 128 A HA 0.690 5.007 4.320 -0.004 0.000 0.298 128 A C -1.149 176.542 177.584 0.177 0.000 1.059 128 A CA -0.611 51.542 52.037 0.193 0.000 0.698 128 A CB 1.186 20.356 19.000 0.284 0.000 1.289 128 A HN 0.454 nan 8.150 nan 0.000 0.404 129 I N 2.088 122.763 120.570 0.174 0.000 2.466 129 I HA 0.398 4.566 4.170 -0.004 0.000 0.289 129 I C -0.988 175.231 176.117 0.169 0.000 1.026 129 I CA -0.325 61.050 61.300 0.124 0.000 1.078 129 I CB 1.846 39.847 38.000 0.003 0.000 1.249 129 I HN 0.497 nan 8.210 nan 0.000 0.429 130 I N 5.261 125.933 120.570 0.169 0.000 2.354 130 I HA 0.323 4.490 4.170 -0.004 0.000 0.286 130 I C -0.221 176.046 176.117 0.250 0.000 1.007 130 I CA -0.093 61.341 61.300 0.224 0.000 1.167 130 I CB 1.442 39.534 38.000 0.153 0.000 1.320 130 I HN 0.475 nan 8.210 nan 0.000 0.458 131 S N 4.338 120.140 115.700 0.170 0.000 2.537 131 S HA 0.243 4.711 4.470 -0.004 0.000 0.301 131 S C -0.525 173.898 174.600 -0.294 0.000 1.092 131 S CA -0.702 57.515 58.200 0.029 0.000 1.048 131 S CB 1.836 64.995 63.200 -0.069 0.000 1.053 131 S HN 0.574 nan 8.310 nan 0.000 0.501 132 D N 1.586 121.692 120.400 -0.491 0.000 2.390 132 D HA 0.184 4.822 4.640 -0.004 0.000 0.249 132 D C 1.033 177.077 176.300 -0.428 0.000 1.144 132 D CA -0.239 53.191 54.000 -0.951 0.000 0.880 132 D CB 1.362 41.954 40.800 -0.347 0.000 1.182 132 D HN 0.572 nan 8.370 nan 0.000 0.451 133 A N 4.045 126.608 122.820 -0.428 0.000 2.131 133 A HA -0.178 4.140 4.320 -0.004 0.000 0.220 133 A C 1.767 179.253 177.584 -0.164 0.000 1.158 133 A CA 0.776 52.677 52.037 -0.227 0.000 0.665 133 A CB -0.156 18.734 19.000 -0.183 0.000 0.795 133 A HN 0.531 nan 8.150 nan 0.000 0.460 134 L N -0.109 120.993 121.223 -0.201 0.000 2.653 134 L HA 0.252 4.590 4.340 -0.004 0.000 0.231 134 L C 0.008 176.978 176.870 0.167 0.000 1.153 134 L CA -0.306 54.467 54.840 -0.112 0.000 0.933 134 L CB -0.704 41.107 42.059 -0.412 0.000 1.175 134 L HN 0.158 nan 8.230 nan 0.000 0.473 135 N N 0.312 119.105 118.700 0.154 0.000 2.345 135 N HA -0.100 4.638 4.740 -0.004 0.000 0.243 135 N C 0.157 175.743 175.510 0.127 0.000 1.246 135 N CA 0.282 53.440 53.050 0.180 0.000 0.863 135 N CB 0.129 38.653 38.487 0.061 0.000 1.096 135 N HN 0.266 nan 8.380 nan 0.000 0.446 136 H N 0.797 119.886 119.070 0.032 0.000 2.836 136 H HA -0.005 4.549 4.556 -0.004 0.000 0.368 136 H C 0.833 176.134 175.328 -0.045 0.000 1.164 136 H CA 0.356 56.407 56.048 0.006 0.000 1.425 136 H CB 0.779 30.535 29.762 -0.009 0.000 1.414 136 H HN 0.641 nan 8.280 nan 0.000 0.614 137 A N 3.008 125.445 122.820 -0.639 0.000 1.978 137 A HA -0.213 4.104 4.320 -0.004 0.000 0.220 137 A C 2.503 179.867 177.584 -0.367 0.000 1.170 137 A CA 1.907 53.706 52.037 -0.398 0.000 0.636 137 A CB -0.788 18.015 19.000 -0.329 0.000 0.810 137 A HN 0.800 nan 8.150 nan 0.000 0.448 138 S N -0.139 115.287 115.700 -0.457 0.000 2.402 138 S HA -0.059 4.408 4.470 -0.004 0.000 0.229 138 S C 1.822 176.232 174.600 -0.317 0.000 1.021 138 S CA 1.271 58.996 58.200 -0.791 0.000 0.974 138 S CB -0.636 62.055 63.200 -0.848 0.000 0.800 138 S HN 0.509 nan 8.310 nan 0.000 0.484 139 I N 1.241 121.753 120.570 -0.095 0.000 2.233 139 I HA -0.061 4.106 4.170 -0.004 0.000 0.243 139 I C 2.401 178.444 176.117 -0.124 0.000 1.093 139 I CA 1.081 62.383 61.300 0.003 0.000 1.380 139 I CB -0.383 37.640 38.000 0.038 0.000 1.067 139 I HN 0.254 nan 8.210 nan 0.000 0.413 140 I N 0.986 121.473 120.570 -0.137 0.000 2.208 140 I HA -0.328 3.840 4.170 -0.004 0.000 0.245 140 I C 1.959 178.002 176.117 -0.123 0.000 1.097 140 I CA 1.491 62.705 61.300 -0.144 0.000 1.363 140 I CB -0.439 37.493 38.000 -0.113 0.000 1.051 140 I HN 0.250 nan 8.210 nan 0.000 0.413 141 D N 0.635 120.970 120.400 -0.108 0.000 2.183 141 D HA -0.090 4.548 4.640 -0.004 0.000 0.203 141 D C 2.172 178.467 176.300 -0.008 0.000 0.969 141 D CA 1.329 55.302 54.000 -0.044 0.000 0.842 141 D CB -0.425 40.372 40.800 -0.006 0.000 0.957 141 D HN 0.390 nan 8.370 nan 0.000 0.484 142 G N 0.553 109.356 108.800 0.005 0.000 2.402 142 G HA2 -0.167 3.790 3.960 -0.004 0.000 0.216 142 G HA3 -0.167 3.790 3.960 -0.004 0.000 0.216 142 G C 1.803 176.777 174.900 0.124 0.000 1.162 142 G CA 0.423 45.627 45.100 0.172 0.000 0.777 142 G HN 0.225 nan 8.290 nan 0.000 0.539 143 V N 0.720 120.521 119.914 -0.189 0.000 2.515 143 V HA -0.128 3.989 4.120 -0.004 0.000 0.250 143 V C 2.865 178.886 176.094 -0.121 0.000 1.058 143 V CA 1.620 63.718 62.300 -0.338 0.000 1.064 143 V CB -0.428 31.092 31.823 -0.506 0.000 0.675 143 V HN 0.318 nan 8.190 nan 0.000 0.461 144 R N -0.239 120.215 120.500 -0.076 0.000 2.152 144 R HA -0.032 4.305 4.340 -0.004 0.000 0.232 144 R C 2.003 178.305 176.300 0.004 0.000 1.117 144 R CA 1.087 57.166 56.100 -0.035 0.000 0.981 144 R CB -0.269 30.017 30.300 -0.022 0.000 0.870 144 R HN 0.436 nan 8.270 nan 0.000 0.451 145 L N -0.187 121.057 121.223 0.035 0.000 2.554 145 L HA 0.064 4.402 4.340 -0.004 0.000 0.226 145 L C 0.998 177.914 176.870 0.077 0.000 1.137 145 L CA -0.305 54.573 54.840 0.063 0.000 0.863 145 L CB 0.219 42.332 42.059 0.090 0.000 0.985 145 L HN 0.167 nan 8.230 nan 0.000 0.451 146 C N 0.450 119.794 119.300 0.073 0.000 2.365 146 C HA 0.234 4.691 4.460 -0.004 0.000 0.351 146 C C 1.817 176.839 174.990 0.052 0.000 1.240 146 C CA -0.753 58.319 59.018 0.092 0.000 2.062 146 C CB 0.790 28.608 27.740 0.131 0.000 2.387 146 C HN 0.243 nan 8.230 nan 0.000 0.537 147 K N 3.155 123.592 120.400 0.061 0.000 2.459 147 K HA 0.118 4.436 4.320 -0.004 0.000 0.193 147 K C 1.028 177.645 176.600 0.029 0.000 1.030 147 K CA 0.413 56.723 56.287 0.038 0.000 1.026 147 K CB -0.683 31.843 32.500 0.044 0.000 0.809 147 K HN 0.794 nan 8.250 nan 0.000 0.504 148 A N 2.043 124.889 122.820 0.044 0.000 2.520 148 A HA 0.038 4.356 4.320 -0.004 0.000 0.235 148 A C 0.238 177.823 177.584 0.002 0.000 1.065 148 A CA -0.197 51.866 52.037 0.043 0.000 0.764 148 A CB 0.043 19.089 19.000 0.077 0.000 1.002 148 A HN 0.126 nan 8.150 nan 0.000 0.502 149 K N 1.321 121.722 120.400 0.003 0.000 2.412 149 K HA 0.195 4.512 4.320 -0.004 0.000 0.281 149 K C -0.118 176.392 176.600 -0.149 0.000 1.027 149 K CA 0.620 56.852 56.287 -0.090 0.000 0.989 149 K CB 0.254 32.722 32.500 -0.053 0.000 0.935 149 K HN 0.653 nan 8.250 nan 0.000 0.475 150 R N 3.401 123.730 120.500 -0.286 0.000 2.474 150 R HA 0.392 4.729 4.340 -0.004 0.000 0.295 150 R C -0.906 175.119 176.300 -0.459 0.000 0.980 150 R CA -0.667 55.288 56.100 -0.242 0.000 0.934 150 R CB 1.014 31.218 30.300 -0.160 0.000 1.101 150 R HN 0.534 nan 8.270 nan 0.000 0.469 151 Y N 0.414 120.709 120.300 -0.007 0.000 2.553 151 Y HA 0.513 5.060 4.550 -0.004 0.000 0.347 151 Y C -0.326 175.590 175.900 0.027 0.000 1.019 151 Y CA -1.210 56.896 58.100 0.010 0.000 1.032 151 Y CB 2.032 40.503 38.460 0.019 0.000 1.284 151 Y HN 0.299 nan 8.280 nan 0.000 0.466 152 R N 0.900 121.513 120.500 0.188 0.000 2.744 152 R HA 0.554 4.892 4.340 -0.004 0.000 0.279 152 R C -1.874 174.523 176.300 0.163 0.000 0.977 152 R CA -1.243 54.918 56.100 0.101 0.000 0.906 152 R CB 1.316 31.612 30.300 -0.007 0.000 1.197 152 R HN 0.628 nan 8.270 nan 0.000 0.463 153 Y N -0.957 119.350 120.300 0.012 0.000 2.462 153 Y HA 0.839 5.386 4.550 -0.004 0.000 0.346 153 Y C -0.148 175.737 175.900 -0.026 0.000 0.976 153 Y CA -1.975 56.120 58.100 -0.007 0.000 1.044 153 Y CB 1.134 39.586 38.460 -0.013 0.000 1.230 153 Y HN 0.732 nan 8.280 nan 0.000 0.455 154 A N 2.793 125.648 122.820 0.059 0.000 2.555 154 A HA 0.019 4.337 4.320 -0.004 0.000 0.233 154 A C 0.286 177.821 177.584 -0.082 0.000 1.060 154 A CA 0.057 52.071 52.037 -0.039 0.000 0.759 154 A CB -0.340 18.660 19.000 -0.001 0.000 0.995 154 A HN 0.906 nan 8.150 nan 0.000 0.506 155 N N 1.662 120.238 118.700 -0.206 0.000 2.294 155 N HA -0.119 4.618 4.740 -0.004 0.000 0.263 155 N C 0.665 176.091 175.510 -0.140 0.000 1.281 155 N CA 1.616 54.475 53.050 -0.319 0.000 0.846 155 N CB -0.523 37.692 38.487 -0.452 0.000 1.061 155 N HN 0.742 nan 8.380 nan 0.000 0.478 156 N N -0.006 118.669 118.700 -0.042 0.000 2.678 156 N HA -0.283 4.454 4.740 -0.004 0.000 0.250 156 N C -0.943 174.638 175.510 0.119 0.000 1.136 156 N CA 0.773 53.882 53.050 0.098 0.000 0.757 156 N CB -0.523 37.983 38.487 0.031 0.000 1.135 156 N HN 0.692 nan 8.380 nan 0.000 0.565 160 E N 0.662 120.846 120.200 -0.027 0.000 2.152 160 E HA -0.105 4.243 4.350 -0.004 0.000 0.192 160 E C 1.597 178.142 176.600 -0.093 0.000 0.983 160 E CA 1.094 57.487 56.400 -0.011 0.000 0.818 160 E CB 0.109 29.857 29.700 0.080 0.000 0.758 160 E HN 0.108 nan 8.360 nan 0.000 0.467 161 L N 1.797 122.870 121.223 -0.250 0.000 2.012 161 L HA -0.218 4.119 4.340 -0.004 0.000 0.210 161 L C 2.212 178.847 176.870 -0.392 0.000 1.073 161 L CA 2.078 56.573 54.840 -0.575 0.000 0.748 161 L CB -0.505 41.004 42.059 -0.916 0.000 0.891 161 L HN 0.053 nan 8.230 nan 0.000 0.431 162 E N -0.576 119.444 120.200 -0.301 0.000 2.077 162 E HA -0.213 4.135 4.350 -0.004 0.000 0.193 162 E C 2.083 178.455 176.600 -0.380 0.000 0.989 162 E CA 1.238 57.431 56.400 -0.344 0.000 0.800 162 E CB -0.231 29.381 29.700 -0.147 0.000 0.746 162 E HN 0.613 nan 8.360 nan 0.000 0.452 163 A N 1.231 123.916 122.820 -0.226 0.000 1.902 163 A HA -0.170 4.147 4.320 -0.004 0.000 0.217 163 A C 2.157 179.605 177.584 -0.226 0.000 1.181 163 A CA 1.326 53.257 52.037 -0.176 0.000 0.623 163 A CB -0.406 18.540 19.000 -0.090 0.000 0.818 163 A HN 0.134 nan 8.150 nan 0.000 0.443 164 R N -0.480 119.878 120.500 -0.236 0.000 2.090 164 R HA 0.052 4.389 4.340 -0.004 0.000 0.228 164 R C 2.042 178.061 176.300 -0.467 0.000 1.110 164 R CA 0.923 56.848 56.100 -0.293 0.000 0.973 164 R CB -0.973 29.244 30.300 -0.138 0.000 0.869 164 R HN 0.571 nan 8.270 nan 0.000 0.440 165 L N 0.857 121.789 121.223 -0.486 0.000 2.046 165 L HA -0.139 4.198 4.340 -0.004 0.000 0.208 165 L C 2.724 179.274 176.870 -0.532 0.000 1.077 165 L CA 1.406 55.911 54.840 -0.559 0.000 0.747 165 L CB -0.381 41.190 42.059 -0.814 0.000 0.896 165 L HN 0.145 nan 8.230 nan 0.000 0.432 166 K N 0.289 120.351 120.400 -0.563 0.000 2.057 166 K HA -0.252 4.065 4.320 -0.004 0.000 0.206 166 K C 2.050 178.541 176.600 -0.180 0.000 1.050 166 K CA 1.648 57.787 56.287 -0.247 0.000 0.935 166 K CB 0.006 32.422 32.500 -0.139 0.000 0.715 166 K HN 0.275 nan 8.250 nan 0.000 0.439 167 E N 0.017 120.067 120.200 -0.251 0.000 2.051 167 E HA -0.212 4.135 4.350 -0.004 0.000 0.192 167 E C 1.785 178.219 176.600 -0.277 0.000 0.991 167 E CA 1.212 57.480 56.400 -0.220 0.000 0.799 167 E CB -0.161 29.399 29.700 -0.233 0.000 0.748 167 E HN 0.418 nan 8.360 nan 0.000 0.449 168 A N 1.352 123.854 122.820 -0.531 0.000 1.877 168 A HA -0.163 4.155 4.320 -0.004 0.000 0.216 168 A C 2.217 179.732 177.584 -0.116 0.000 1.186 168 A CA 1.298 53.083 52.037 -0.419 0.000 0.620 168 A CB -0.442 18.261 19.000 -0.496 0.000 0.822 168 A HN 0.140 nan 8.150 nan 0.000 0.443 169 R N -0.286 120.156 120.500 -0.096 0.000 2.092 169 R HA -0.087 4.250 4.340 -0.004 0.000 0.231 169 R C 1.928 178.232 176.300 0.006 0.000 1.119 169 R CA 1.466 57.563 56.100 -0.005 0.000 0.970 169 R CB -0.492 29.842 30.300 0.056 0.000 0.864 169 R HN 0.724 nan 8.270 nan 0.000 0.440 170 E N 0.333 120.527 120.200 -0.011 0.000 2.106 170 E HA -0.089 4.258 4.350 -0.004 0.000 0.192 170 E C 1.697 178.307 176.600 0.016 0.000 0.984 170 E CA 1.013 57.416 56.400 0.006 0.000 0.806 170 E CB -0.015 29.684 29.700 -0.001 0.000 0.750 170 E HN 0.274 nan 8.360 nan 0.000 0.458 171 A N 0.108 122.942 122.820 0.024 0.000 2.209 171 A HA 0.120 4.437 4.320 -0.004 0.000 0.212 171 A C 1.703 179.314 177.584 0.045 0.000 1.158 171 A CA 1.030 53.099 52.037 0.053 0.000 0.742 171 A CB -0.377 18.691 19.000 0.113 0.000 0.790 171 A HN 0.365 nan 8.150 nan 0.000 0.472 172 G N -2.255 106.565 108.800 0.032 0.000 2.141 172 G HA2 0.131 4.089 3.960 -0.004 0.000 0.231 172 G HA3 0.131 4.089 3.960 -0.004 0.000 0.231 172 G C 0.422 175.336 174.900 0.024 0.000 0.984 172 G CA 0.202 45.316 45.100 0.024 0.000 0.660 172 G HN 1.616 nan 8.290 nan 0.000 0.525 173 A N -0.294 122.549 122.820 0.039 0.000 2.561 173 A HA 0.613 4.931 4.320 -0.004 0.000 0.234 173 A C 1.341 178.934 177.584 0.016 0.000 1.055 173 A CA 1.680 53.743 52.037 0.042 0.000 0.756 173 A CB 0.344 19.388 19.000 0.073 0.000 0.986 173 A HN 0.671 nan 8.150 nan 0.000 0.505 174 R N 0.697 121.179 120.500 -0.030 0.000 2.040 174 R HA 0.081 4.419 4.340 -0.004 0.000 0.219 174 R C 0.181 176.490 176.300 0.015 0.000 1.216 174 R CA 1.521 57.561 56.100 -0.101 0.000 0.952 174 R CB -0.519 29.585 30.300 -0.326 0.000 0.833 174 R HN 0.904 nan 8.270 nan 0.000 0.456 175 H N -0.666 118.426 119.070 0.036 0.000 2.473 175 H HA 0.458 5.012 4.556 -0.004 0.000 0.327 175 H C -0.979 174.383 175.328 0.057 0.000 1.105 175 H CA -1.146 54.925 56.048 0.039 0.000 1.280 175 H CB 1.851 31.634 29.762 0.034 0.000 1.450 175 H HN -0.052 nan 8.280 nan 0.000 0.492 176 V N 4.638 124.660 119.914 0.181 0.000 2.604 176 V HA 0.296 4.414 4.120 -0.004 0.000 0.305 176 V C -0.482 175.685 176.094 0.121 0.000 1.043 176 V CA -0.783 61.595 62.300 0.130 0.000 0.888 176 V CB 2.160 34.033 31.823 0.084 0.000 0.995 176 V HN 0.536 nan 8.190 nan 0.000 0.429 177 L N 5.330 126.632 121.223 0.133 0.000 2.410 177 L HA 0.691 5.029 4.340 -0.004 0.000 0.270 177 L C -1.154 175.802 176.870 0.143 0.000 0.983 177 L CA -0.424 54.500 54.840 0.140 0.000 0.822 177 L CB 1.785 43.957 42.059 0.188 0.000 1.285 177 L HN 0.575 nan 8.230 nan 0.000 0.409 178 I N 4.732 125.382 120.570 0.134 0.000 2.336 178 I HA 0.562 4.729 4.170 -0.004 0.000 0.292 178 I C 0.070 176.300 176.117 0.187 0.000 0.991 178 I CA -0.361 61.031 61.300 0.154 0.000 1.227 178 I CB 1.724 39.790 38.000 0.111 0.000 1.366 178 I HN 0.704 nan 8.210 nan 0.000 0.466 179 A N 4.600 127.542 122.820 0.203 0.000 2.318 179 A HA 0.793 5.110 4.320 -0.004 0.000 0.317 179 A C -0.362 177.324 177.584 0.170 0.000 1.159 179 A CA -0.446 51.708 52.037 0.195 0.000 0.799 179 A CB 1.576 20.668 19.000 0.154 0.000 1.194 179 A HN 0.625 nan 8.150 nan 0.000 0.479 180 T N 1.252 115.892 114.554 0.143 0.000 2.932 180 T HA 0.458 4.806 4.350 -0.004 0.000 0.318 180 T C -1.281 173.390 174.700 -0.048 0.000 1.265 180 T CA -0.539 61.629 62.100 0.113 0.000 1.036 180 T CB 1.011 70.007 68.868 0.212 0.000 1.209 180 T HN 0.598 nan 8.240 nan 0.000 0.484 181 D N 1.413 121.662 120.400 -0.253 0.000 2.382 181 D HA 0.392 5.029 4.640 -0.004 0.000 0.240 181 D C 1.413 177.393 176.300 -0.533 0.000 1.146 181 D CA 0.723 54.430 54.000 -0.488 0.000 0.897 181 D CB 0.952 41.199 40.800 -0.922 0.000 1.197 181 D HN 0.657 nan 8.370 nan 0.000 0.432 182 G N 0.272 108.863 108.800 -0.348 0.000 2.453 182 G HA2 0.087 4.044 3.960 -0.004 0.000 0.215 182 G HA3 0.087 4.044 3.960 -0.004 0.000 0.215 182 G C 0.066 174.767 174.900 -0.332 0.000 1.147 182 G CA 0.232 45.188 45.100 -0.240 0.000 0.802 182 G HN 0.360 nan 8.290 nan 0.000 0.535 183 V N 0.760 120.421 119.914 -0.422 0.000 2.569 183 V HA 0.392 4.510 4.120 -0.004 0.000 0.301 183 V C -1.346 174.460 176.094 -0.480 0.000 1.044 183 V CA -1.057 60.992 62.300 -0.420 0.000 0.874 183 V CB 1.811 33.404 31.823 -0.383 0.000 1.002 183 V HN 0.147 nan 8.190 nan 0.000 0.424 184 F N 3.909 123.779 119.950 -0.134 0.000 2.468 184 F HA 0.311 4.835 4.527 -0.005 0.000 0.356 184 F C 1.479 177.183 175.800 -0.159 0.000 1.167 184 F CA 0.040 57.980 58.000 -0.100 0.000 1.135 184 F CB 0.626 39.580 39.000 -0.077 0.000 1.197 184 F HN 0.647 nan 8.300 nan 0.000 0.569 188 G N 1.269 110.038 108.800 -0.052 0.000 2.221 188 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.265 188 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.265 188 G C -0.035 174.841 174.900 -0.039 0.000 1.041 188 G CA 0.460 45.524 45.100 -0.061 0.000 0.807 188 G HN 0.387 nan 8.290 nan 0.000 0.502 189 V N 1.188 121.099 119.914 -0.006 0.000 2.417 189 V HA 0.532 4.650 4.120 -0.004 0.000 0.291 189 V C 0.826 176.965 176.094 0.076 0.000 1.024 189 V CA -0.849 61.494 62.300 0.071 0.000 0.861 189 V CB 1.707 33.612 31.823 0.137 0.000 0.985 189 V HN 0.329 nan 8.190 nan 0.000 0.436 190 I N 4.133 124.712 120.570 0.015 0.000 2.395 190 I HA 0.478 4.645 4.170 -0.004 0.000 0.289 190 I C 0.968 177.145 176.117 0.100 0.000 1.023 190 I CA -0.197 61.079 61.300 -0.040 0.000 1.350 190 I CB 1.404 39.311 38.000 -0.156 0.000 1.409 190 I HN 0.716 nan 8.210 nan 0.000 0.507 191 A N 5.009 127.883 122.820 0.090 0.000 2.466 191 A HA 0.025 4.342 4.320 -0.004 0.000 0.238 191 A C 0.440 178.125 177.584 0.167 0.000 1.074 191 A CA -0.155 52.008 52.037 0.209 0.000 0.774 191 A CB 0.010 19.086 19.000 0.127 0.000 1.015 191 A HN 0.771 nan 8.150 nan 0.000 0.498 192 N N 2.000 120.808 118.700 0.179 0.000 3.188 192 N HA 0.176 4.914 4.740 -0.004 0.000 0.279 192 N C 0.623 176.202 175.510 0.115 0.000 1.213 192 N CA -0.072 53.058 53.050 0.133 0.000 1.138 192 N CB -0.478 38.077 38.487 0.113 0.000 1.417 192 N HN 0.601 nan 8.380 nan 0.000 0.526 193 L N 0.406 121.696 121.223 0.112 0.000 2.191 193 L HA -0.130 4.207 4.340 -0.004 0.000 0.212 193 L C 2.158 179.069 176.870 0.069 0.000 1.103 193 L CA 0.826 55.723 54.840 0.094 0.000 0.769 193 L CB -0.263 41.856 42.059 0.099 0.000 0.908 193 L HN 0.337 nan 8.230 nan 0.000 0.438 194 K N 1.034 121.469 120.400 0.058 0.000 2.057 194 K HA -0.090 4.228 4.320 -0.004 0.000 0.206 194 K C 1.948 178.567 176.600 0.033 0.000 1.050 194 K CA 1.620 57.928 56.287 0.036 0.000 0.935 194 K CB -0.702 31.810 32.500 0.021 0.000 0.715 194 K HN 0.159 nan 8.250 nan 0.000 0.439 195 G N -0.044 108.779 108.800 0.039 0.000 2.402 195 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.216 195 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.216 195 G C 1.535 176.447 174.900 0.021 0.000 1.162 195 G CA 0.926 46.043 45.100 0.028 0.000 0.777 195 G HN 0.191 nan 8.290 nan 0.000 0.539 196 V N 0.534 120.469 119.914 0.035 0.000 2.270 196 V HA -0.203 3.914 4.120 -0.004 0.000 0.245 196 V C 3.048 179.159 176.094 0.028 0.000 1.043 196 V CA 1.837 64.151 62.300 0.025 0.000 1.014 196 V CB -0.643 31.221 31.823 0.069 0.000 0.645 196 V HN 0.490 nan 8.190 nan 0.000 0.447 197 C N -0.056 119.267 119.300 0.039 0.000 2.425 197 C HA -0.135 4.323 4.460 -0.004 0.000 0.277 197 C C 2.504 177.512 174.990 0.029 0.000 1.280 197 C CA 0.697 59.736 59.018 0.035 0.000 1.744 197 C CB -1.081 26.681 27.740 0.036 0.000 1.989 197 C HN 0.596 nan 8.230 nan 0.000 0.491 198 D N 0.860 121.275 120.400 0.025 0.000 2.117 198 D HA -0.083 4.555 4.640 -0.004 0.000 0.197 198 D C 2.055 178.376 176.300 0.034 0.000 0.987 198 D CA 1.062 55.074 54.000 0.019 0.000 0.829 198 D CB -0.403 40.406 40.800 0.014 0.000 0.961 198 D HN 0.433 nan 8.370 nan 0.000 0.460 199 L N 0.378 121.632 121.223 0.052 0.000 2.156 199 L HA -0.075 4.262 4.340 -0.004 0.000 0.208 199 L C 2.414 179.375 176.870 0.152 0.000 1.095 199 L CA 0.778 55.690 54.840 0.120 0.000 0.770 199 L CB -0.255 41.838 42.059 0.056 0.000 0.914 199 L HN -0.025 nan 8.230 nan 0.000 0.439 200 A N -0.256 122.611 122.820 0.078 0.000 1.933 200 A HA -0.221 4.097 4.320 -0.004 0.000 0.218 200 A C 1.923 179.543 177.584 0.060 0.000 1.175 200 A CA 1.818 53.899 52.037 0.073 0.000 0.628 200 A CB -0.399 18.630 19.000 0.048 0.000 0.814 200 A HN 0.336 nan 8.150 nan 0.000 0.444 201 D N -0.480 119.938 120.400 0.030 0.000 2.097 201 D HA -0.144 4.494 4.640 -0.004 0.000 0.197 201 D C 1.916 178.191 176.300 -0.042 0.000 0.984 201 D CA 1.558 55.556 54.000 -0.003 0.000 0.826 201 D CB -0.245 40.547 40.800 -0.012 0.000 0.973 201 D HN 0.583 nan 8.370 nan 0.000 0.460 202 K N -0.333 120.025 120.400 -0.071 0.000 2.147 202 K HA -0.151 4.166 4.320 -0.004 0.000 0.205 202 K C 0.925 177.255 176.600 -0.449 0.000 1.049 202 K CA 1.050 57.184 56.287 -0.255 0.000 0.936 202 K CB 0.019 32.342 32.500 -0.294 0.000 0.722 202 K HN 0.177 nan 8.250 nan 0.000 0.446 203 Y N 0.419 120.701 120.300 -0.030 0.000 2.584 203 Y HA 0.144 4.691 4.550 -0.004 0.000 0.254 203 Y C -0.365 175.524 175.900 -0.018 0.000 1.177 203 Y CA -0.457 57.625 58.100 -0.031 0.000 1.216 203 Y CB 0.628 39.059 38.460 -0.047 0.000 1.172 203 Y HN 0.113 nan 8.280 nan 0.000 0.529 204 D N 1.055 121.493 120.400 0.063 0.000 2.697 204 D HA -0.174 4.464 4.640 -0.004 0.000 0.238 204 D C -0.313 176.028 176.300 0.069 0.000 1.152 204 D CA 0.845 54.874 54.000 0.048 0.000 0.666 204 D CB -0.797 40.025 40.800 0.037 0.000 1.037 204 D HN 0.367 nan 8.370 nan 0.000 0.423 205 A N 0.517 123.382 122.820 0.074 0.000 2.356 205 A HA 0.769 5.087 4.320 -0.004 0.000 0.323 205 A C 0.191 177.806 177.584 0.052 0.000 1.119 205 A CA -0.699 51.380 52.037 0.070 0.000 0.790 205 A CB 1.094 20.138 19.000 0.073 0.000 1.273 205 A HN 0.219 nan 8.150 nan 0.000 0.452 206 L N 1.190 122.445 121.223 0.053 0.000 2.439 206 L HA 0.554 4.892 4.340 -0.004 0.000 0.261 206 L C -0.059 176.847 176.870 0.061 0.000 1.153 206 L CA -0.421 54.445 54.840 0.042 0.000 0.808 206 L CB 1.106 43.187 42.059 0.037 0.000 1.126 206 L HN 0.474 nan 8.230 nan 0.000 0.460 210 D N 2.827 123.183 120.400 -0.073 0.000 2.396 210 D HA 0.324 4.961 4.640 -0.004 0.000 0.225 210 D C -0.244 175.986 176.300 -0.117 0.000 1.121 210 D CA 0.000 53.937 54.000 -0.105 0.000 0.853 210 D CB 1.683 42.422 40.800 -0.103 0.000 1.043 210 D HN 0.547 nan 8.370 nan 0.000 0.500 211 D N 1.971 122.314 120.400 -0.095 0.000 2.587 211 D HA 0.103 4.740 4.640 -0.004 0.000 0.233 211 D C 1.369 177.639 176.300 -0.050 0.000 1.213 211 D CA 0.014 53.979 54.000 -0.059 0.000 0.827 211 D CB 0.418 41.221 40.800 0.005 0.000 1.006 211 D HN 0.208 nan 8.370 nan 0.000 0.490 212 S N -0.469 115.169 115.700 -0.103 0.000 2.387 212 S HA -0.158 4.310 4.470 -0.004 0.000 0.230 212 S C 1.215 175.735 174.600 -0.134 0.000 1.035 212 S CA 0.906 59.019 58.200 -0.145 0.000 1.014 212 S CB -0.099 62.963 63.200 -0.230 0.000 0.836 212 S HN 0.513 nan 8.310 nan 0.000 0.466 213 H N -0.537 118.565 119.070 0.054 0.000 2.550 213 H HA 0.570 5.123 4.556 -0.005 0.000 0.304 213 H C 0.922 176.273 175.328 0.038 0.000 1.086 213 H CA 0.510 56.671 56.048 0.188 0.000 1.089 213 H CB 0.230 30.076 29.762 0.140 0.000 1.528 213 H HN 0.388 nan 8.280 nan 0.000 0.539 214 A N -0.003 122.762 122.820 -0.092 0.000 1.757 214 A HA 0.044 4.362 4.320 -0.004 0.000 0.205 214 A C 0.609 177.947 177.584 -0.410 0.000 1.791 214 A CA -0.034 51.719 52.037 -0.473 0.000 1.282 214 A CB 0.197 19.064 19.000 -0.222 0.000 1.297 214 A HN 0.117 nan 8.150 nan 0.000 0.422 215 V N 1.531 121.427 119.914 -0.029 0.000 2.557 215 V HA 0.392 4.509 4.120 -0.004 0.000 0.301 215 V C 1.389 177.616 176.094 0.222 0.000 1.026 215 V CA 2.111 64.503 62.300 0.154 0.000 1.137 215 V CB 0.172 32.143 31.823 0.246 0.000 0.917 215 V HN 1.880 nan 8.190 nan 0.000 0.484 216 G N 5.171 114.144 108.800 0.288 0.000 2.279 216 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.223 216 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.223 216 G C 0.327 175.453 174.900 0.376 0.000 1.015 216 G CA 0.804 46.098 45.100 0.324 0.000 0.621 216 G HN 1.725 nan 8.290 nan 0.000 0.506 217 F N -0.566 119.456 119.950 0.120 0.000 2.925 217 F HA 0.720 5.244 4.527 -0.004 0.000 0.359 217 F C 0.248 176.247 175.800 0.330 0.000 1.038 217 F CA -0.670 57.399 58.000 0.114 0.000 1.130 217 F CB 0.250 39.244 39.000 -0.010 0.000 1.093 217 F HN 0.153 nan 8.300 nan 0.000 0.561 218 V N 2.567 122.284 119.914 -0.328 0.000 2.465 218 V HA 0.756 4.874 4.120 -0.004 0.000 0.279 218 V C 0.579 176.723 176.094 0.083 0.000 1.045 218 V CA 0.024 62.225 62.300 -0.165 0.000 0.938 218 V CB 0.413 31.983 31.823 -0.421 0.000 0.986 218 V HN 0.832 nan 8.190 nan 0.000 0.467 219 G N 4.142 113.063 108.800 0.201 0.000 2.650 219 G HA2 -0.096 3.861 3.960 -0.004 0.000 0.686 219 G HA3 -0.096 3.861 3.960 -0.004 0.000 0.686 219 G C 0.081 175.142 174.900 0.269 0.000 1.205 219 G CA -0.378 44.831 45.100 0.183 0.000 0.781 219 G HN 0.580 nan 8.290 nan 0.000 0.648 220 E N 0.418 120.715 120.200 0.162 0.000 2.265 220 E HA -0.103 4.244 4.350 -0.004 0.000 0.196 220 E C 1.771 178.493 176.600 0.202 0.000 0.996 220 E CA 1.523 58.063 56.400 0.233 0.000 0.832 220 E CB 0.031 29.787 29.700 0.092 0.000 0.756 220 E HN 0.535 nan 8.360 nan 0.000 0.491 221 N N -1.062 117.698 118.700 0.100 0.000 2.234 221 N HA 0.167 4.905 4.740 -0.004 0.000 0.227 221 N C 0.486 176.030 175.510 0.057 0.000 1.151 221 N CA 0.488 53.558 53.050 0.034 0.000 0.865 221 N CB 1.429 39.869 38.487 -0.079 0.000 1.066 221 N HN 0.115 nan 8.380 nan 0.000 0.515 222 G N 1.048 109.944 108.800 0.159 0.000 2.258 222 G HA2 -0.372 3.586 3.960 -0.004 0.000 0.274 222 G HA3 -0.372 3.586 3.960 -0.004 0.000 0.274 222 G C 1.298 176.321 174.900 0.205 0.000 1.021 222 G CA 0.536 45.765 45.100 0.214 0.000 0.798 222 G HN 0.224 nan 8.290 nan 0.000 0.507 223 R N -0.113 120.395 120.500 0.014 0.000 2.193 223 R HA 0.444 4.782 4.340 -0.004 0.000 0.213 223 R C 1.875 178.281 176.300 0.176 0.000 1.055 223 R CA 1.867 57.940 56.100 -0.045 0.000 0.995 223 R CB -0.199 29.907 30.300 -0.324 0.000 0.893 223 R HN 1.722 nan 8.270 nan 0.000 0.459 224 G N -2.202 106.652 108.800 0.091 0.000 2.316 224 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.349 224 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.349 224 G C 0.361 175.330 174.900 0.115 0.000 1.274 224 G CA -0.091 45.087 45.100 0.131 0.000 1.018 224 G HN 0.076 nan 8.290 nan 0.000 0.486 225 S N -0.377 115.404 115.700 0.135 0.000 2.423 225 S HA -0.160 4.307 4.470 -0.004 0.000 0.231 225 S C 1.993 176.719 174.600 0.208 0.000 1.014 225 S CA 2.227 60.500 58.200 0.121 0.000 0.965 225 S CB -0.629 62.593 63.200 0.037 0.000 0.785 225 S HN 1.442 nan 8.310 nan 0.000 0.495 226 H N 1.169 120.264 119.070 0.042 0.000 2.457 226 H HA 0.122 4.676 4.556 -0.004 0.000 0.294 226 H C 1.914 177.261 175.328 0.032 0.000 1.064 226 H CA 1.486 57.556 56.048 0.036 0.000 1.330 226 H CB -0.682 29.094 29.762 0.024 0.000 1.395 226 H HN 0.705 nan 8.280 nan 0.000 0.541 227 E N 0.275 120.273 120.200 -0.336 0.000 2.051 227 E HA -0.177 4.170 4.350 -0.004 0.000 0.189 227 E C 2.027 178.580 176.600 -0.079 0.000 0.979 227 E CA 0.201 56.441 56.400 -0.267 0.000 0.803 227 E CB -0.309 29.213 29.700 -0.298 0.000 0.761 227 E HN 0.423 nan 8.360 nan 0.000 0.451 228 Y N 0.540 120.769 120.300 -0.119 0.000 2.207 228 Y HA -0.242 4.307 4.550 -0.002 0.000 0.287 228 Y C 1.918 177.777 175.900 -0.067 0.000 1.156 228 Y CA 1.788 59.831 58.100 -0.094 0.000 1.182 228 Y CB -0.100 38.308 38.460 -0.087 0.000 0.979 228 Y HN 0.189 nan 8.280 nan 0.000 0.521 229 C N 1.292 120.641 119.300 0.082 0.000 2.697 229 C HA 0.084 4.542 4.460 -0.004 0.000 0.267 229 C C -0.034 174.937 174.990 -0.031 0.000 1.278 229 C CA 0.002 59.035 59.018 0.025 0.000 1.708 229 C CB -1.415 26.394 27.740 0.116 0.000 1.860 229 C HN 0.556 nan 8.230 nan 0.000 0.589 230 D N 0.939 121.303 120.400 -0.059 0.000 2.697 230 D HA -0.126 4.511 4.640 -0.004 0.000 0.238 230 D C 0.008 176.296 176.300 -0.021 0.000 1.152 230 D CA 1.289 55.252 54.000 -0.061 0.000 0.666 230 D CB -1.233 39.518 40.800 -0.082 0.000 1.037 230 D HN 0.545 nan 8.370 nan 0.000 0.423 234 R N 0.147 120.676 120.500 0.047 0.000 2.362 234 R HA 0.346 4.683 4.340 -0.004 0.000 0.227 234 R C -0.036 176.283 176.300 0.033 0.000 0.905 234 R CA 0.131 56.252 56.100 0.034 0.000 1.067 234 R CB 1.256 31.576 30.300 0.033 0.000 1.078 234 R HN 0.184 nan 8.270 nan 0.000 0.516 235 V N 1.737 121.670 119.914 0.033 0.000 2.370 235 V HA 0.061 4.178 4.120 -0.004 0.000 0.279 235 V C 0.082 176.171 176.094 -0.007 0.000 1.029 235 V CA -0.212 62.094 62.300 0.009 0.000 0.870 235 V CB 1.585 33.395 31.823 -0.022 0.000 0.984 235 V HN 0.106 nan 8.190 nan 0.000 0.451 236 D N 3.770 124.169 120.400 -0.002 0.000 2.117 236 D HA 0.051 4.688 4.640 -0.004 0.000 0.198 236 D C 0.256 176.544 176.300 -0.019 0.000 0.982 236 D CA 1.431 55.425 54.000 -0.009 0.000 0.828 236 D CB 0.222 41.020 40.800 -0.005 0.000 0.967 236 D HN 0.507 nan 8.370 nan 0.000 0.464 237 I N 0.703 121.258 120.570 -0.025 0.000 2.533 237 I HA 0.351 4.518 4.170 -0.004 0.000 0.290 237 I C -0.971 175.114 176.117 -0.053 0.000 1.056 237 I CA -0.600 60.677 61.300 -0.039 0.000 1.057 237 I CB 2.619 40.586 38.000 -0.056 0.000 1.240 237 I HN -0.190 nan 8.210 nan 0.000 0.423 238 I N 4.935 125.475 120.570 -0.050 0.000 2.466 238 I HA 0.378 4.545 4.170 -0.004 0.000 0.289 238 I C 0.015 176.125 176.117 -0.012 0.000 1.026 238 I CA -0.421 60.845 61.300 -0.057 0.000 1.078 238 I CB 2.373 40.308 38.000 -0.108 0.000 1.249 238 I HN 0.594 nan 8.210 nan 0.000 0.429 239 T N 1.804 116.309 114.554 -0.082 0.000 2.945 239 T HA 0.925 5.272 4.350 -0.004 0.000 0.286 239 T C -0.098 174.412 174.700 -0.317 0.000 1.025 239 T CA -0.781 61.205 62.100 -0.190 0.000 1.039 239 T CB 2.363 71.094 68.868 -0.228 0.000 1.068 239 T HN 0.834 nan 8.240 nan 0.000 0.497 240 G N -0.598 107.713 108.800 -0.816 0.000 2.600 240 G HA2 0.589 4.546 3.960 -0.004 0.000 0.293 240 G HA3 0.589 4.546 3.960 -0.004 0.000 0.293 240 G C -1.272 173.061 174.900 -0.946 0.000 1.408 240 G CA -0.481 44.117 45.100 -0.836 0.000 0.782 240 G HN 0.908 nan 8.290 nan 0.000 0.482 241 T N -0.884 113.439 114.554 -0.385 0.000 2.916 241 T HA 0.580 4.928 4.350 -0.004 0.000 0.292 241 T C 0.409 175.161 174.700 0.087 0.000 1.055 241 T CA -0.629 61.383 62.100 -0.148 0.000 1.009 241 T CB 1.428 70.232 68.868 -0.106 0.000 1.118 241 T HN 0.330 nan 8.240 nan 0.000 0.497 242 L N 2.070 123.351 121.223 0.097 0.000 2.693 242 L HA 0.369 4.706 4.340 -0.004 0.000 0.235 242 L C 2.185 179.081 176.870 0.043 0.000 1.127 242 L CA 0.011 54.910 54.840 0.098 0.000 0.914 242 L CB 0.305 42.422 42.059 0.097 0.000 1.193 242 L HN 0.819 nan 8.230 nan 0.000 0.502 243 G N -0.417 108.399 108.800 0.027 0.000 3.141 243 G HA2 0.033 3.990 3.960 -0.004 0.000 0.218 243 G HA3 0.033 3.990 3.960 -0.004 0.000 0.218 243 G C 0.947 175.847 174.900 -0.000 0.000 1.170 243 G CA 0.124 45.229 45.100 0.009 0.000 0.769 243 G HN 0.062 nan 8.290 nan 0.000 0.546 244 K N 0.164 120.576 120.400 0.020 0.000 4.623 244 K HA 0.632 4.949 4.320 -0.004 0.000 0.211 244 K C 2.334 178.981 176.600 0.078 0.000 1.111 244 K CA 0.472 56.785 56.287 0.044 0.000 1.955 244 K CB -0.825 31.732 32.500 0.094 0.000 2.808 244 K HN -0.109 nan 8.250 nan 0.000 0.599 245 A N 0.914 123.863 122.820 0.214 0.000 2.019 245 A HA -0.002 4.315 4.320 -0.004 0.000 0.219 245 A C 1.207 178.839 177.584 0.080 0.000 1.164 245 A CA 1.293 53.434 52.037 0.174 0.000 0.644 245 A CB -0.840 18.354 19.000 0.322 0.000 0.805 245 A HN 0.303 nan 8.150 nan 0.000 0.449 246 L N -0.588 120.677 121.223 0.071 0.000 2.922 246 L HA 0.295 4.632 4.340 -0.004 0.000 0.244 246 L C 1.458 178.319 176.870 -0.016 0.000 1.324 246 L CA 0.364 55.208 54.840 0.006 0.000 1.172 246 L CB -0.847 41.209 42.059 -0.005 0.000 1.545 246 L HN 0.586 nan 8.230 nan 0.000 0.438 247 G N -0.632 108.158 108.800 -0.018 0.000 2.561 247 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.203 247 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.203 247 G C 0.898 175.784 174.900 -0.022 0.000 1.101 247 G CA -0.279 44.806 45.100 -0.025 0.000 0.711 247 G HN 0.619 nan 8.290 nan 0.000 0.511 248 G N 0.245 109.036 108.800 -0.014 0.000 2.159 248 G HA2 0.114 4.072 3.960 -0.004 0.000 0.256 248 G HA3 0.114 4.072 3.960 -0.004 0.000 0.256 248 G C 1.499 176.389 174.900 -0.015 0.000 0.977 248 G CA 1.555 46.643 45.100 -0.020 0.000 0.652 248 G HN 2.111 nan 8.290 nan 0.000 0.531 249 A N -0.469 122.345 122.820 -0.010 0.000 1.843 249 A HA 0.720 5.038 4.320 -0.004 0.000 0.213 249 A C 1.510 179.094 177.584 0.000 0.000 1.239 249 A CA 2.266 54.299 52.037 -0.007 0.000 0.606 249 A CB -0.086 18.908 19.000 -0.009 0.000 0.903 249 A HN 2.359 nan 8.150 nan 0.000 0.455 250 S N -3.990 111.714 115.700 0.006 0.000 2.627 250 S HA 0.563 5.030 4.470 -0.004 0.000 0.268 250 S C -0.353 174.269 174.600 0.035 0.000 1.130 250 S CA 0.476 58.687 58.200 0.018 0.000 0.819 250 S CB 0.537 63.744 63.200 0.011 0.000 1.100 250 S HN 2.382 nan 8.310 nan 0.000 0.465 251 G N -0.759 108.076 108.800 0.057 0.000 2.587 251 G HA2 0.505 4.462 3.960 -0.004 0.000 0.686 251 G HA3 0.505 4.462 3.960 -0.004 0.000 0.686 251 G C -0.143 174.820 174.900 0.105 0.000 1.236 251 G CA -0.139 45.018 45.100 0.095 0.000 0.820 251 G HN 2.223 nan 8.290 nan 0.000 0.645 252 G N -0.714 108.179 108.800 0.155 0.000 2.663 252 G HA2 1.134 5.091 3.960 -0.004 0.000 0.299 252 G HA3 1.134 5.091 3.960 -0.004 0.000 0.299 252 G C -1.019 174.002 174.900 0.203 0.000 1.372 252 G CA 0.426 45.553 45.100 0.046 0.000 0.781 252 G HN 2.334 nan 8.290 nan 0.000 0.491 253 Y N -3.186 117.204 120.300 0.151 0.000 2.741 253 Y HA 0.775 5.322 4.550 -0.004 0.000 0.339 253 Y C -0.896 175.076 175.900 0.119 0.000 1.226 253 Y CA -1.372 56.850 58.100 0.204 0.000 1.072 253 Y CB 0.967 39.493 38.460 0.111 0.000 1.331 253 Y HN 0.599 nan 8.280 nan 0.000 0.453 254 T N 1.703 116.476 114.554 0.366 0.000 2.879 254 T HA 0.838 5.186 4.350 -0.004 0.000 0.290 254 T C -0.973 173.858 174.700 0.219 0.000 0.993 254 T CA -0.303 61.913 62.100 0.194 0.000 0.975 254 T CB 1.288 70.222 68.868 0.110 0.000 0.981 254 T HN 1.009 nan 8.240 nan 0.000 0.439 255 A N 2.214 125.141 122.820 0.178 0.000 2.342 255 A HA 1.032 5.350 4.320 -0.004 0.000 0.323 255 A C -0.217 177.392 177.584 0.042 0.000 1.125 255 A CA -0.472 51.627 52.037 0.104 0.000 0.785 255 A CB 1.083 20.145 19.000 0.103 0.000 1.221 255 A HN 1.267 nan 8.150 nan 0.000 0.463 256 A N 1.947 124.781 122.820 0.023 0.000 2.573 256 A HA 0.733 5.051 4.320 -0.004 0.000 0.310 256 A C -0.475 177.112 177.584 0.005 0.000 1.142 256 A CA -0.813 51.228 52.037 0.005 0.000 0.620 256 A CB 0.388 19.387 19.000 -0.001 0.000 1.382 256 A HN 0.815 nan 8.150 nan 0.000 0.545 257 R N 0.265 120.765 120.500 -0.001 0.000 2.738 257 R HA 0.180 4.518 4.340 -0.004 0.000 0.268 257 R C 1.198 177.500 176.300 0.003 0.000 1.062 257 R CA 0.144 56.243 56.100 -0.002 0.000 1.158 257 R CB 0.425 30.719 30.300 -0.010 0.000 1.046 257 R HN 0.758 nan 8.270 nan 0.000 0.493 258 K N 1.677 122.079 120.400 0.003 0.000 2.089 258 K HA -0.275 4.042 4.320 -0.004 0.000 0.210 258 K C 1.252 177.862 176.600 0.017 0.000 1.048 258 K CA 2.158 58.449 56.287 0.008 0.000 0.926 258 K CB 0.145 32.649 32.500 0.006 0.000 0.714 258 K HN 0.460 nan 8.250 nan 0.000 0.448 259 E N 0.003 120.210 120.200 0.012 0.000 2.051 259 E HA -0.171 4.176 4.350 -0.004 0.000 0.192 259 E C 1.972 178.608 176.600 0.059 0.000 0.991 259 E CA 1.382 57.795 56.400 0.022 0.000 0.799 259 E CB -0.241 29.447 29.700 -0.019 0.000 0.748 259 E HN 0.057 nan 8.360 nan 0.000 0.449 260 V N 0.548 120.485 119.914 0.038 0.000 2.255 260 V HA -0.258 3.859 4.120 -0.004 0.000 0.247 260 V C 2.263 178.403 176.094 0.078 0.000 1.051 260 V CA 1.624 63.963 62.300 0.064 0.000 1.018 260 V CB -0.544 31.292 31.823 0.022 0.000 0.641 260 V HN 0.147 nan 8.190 nan 0.000 0.445 261 V N -0.083 119.850 119.914 0.031 0.000 2.343 261 V HA -0.248 3.870 4.120 -0.004 0.000 0.247 261 V C 2.551 178.625 176.094 -0.034 0.000 1.051 261 V CA 2.226 64.520 62.300 -0.010 0.000 1.036 261 V CB -0.652 31.159 31.823 -0.019 0.000 0.654 261 V HN 0.584 nan 8.190 nan 0.000 0.451 262 E N -0.470 119.741 120.200 0.018 0.000 2.106 262 E HA -0.224 4.123 4.350 -0.004 0.000 0.192 262 E C 1.999 178.634 176.600 0.059 0.000 0.984 262 E CA 1.462 57.873 56.400 0.019 0.000 0.806 262 E CB -0.369 29.364 29.700 0.056 0.000 0.750 262 E HN 0.693 nan 8.360 nan 0.000 0.458 263 W N 0.503 121.761 121.300 -0.070 0.000 2.388 263 W HA -0.147 4.510 4.660 -0.004 0.000 0.294 263 W C 1.427 177.901 176.519 -0.075 0.000 1.212 263 W CA 0.882 58.193 57.345 -0.058 0.000 1.271 263 W CB -0.068 29.369 29.460 -0.038 0.000 1.126 263 W HN 0.119 nan 8.180 nan 0.000 0.535 264 L N 0.366 121.560 121.223 -0.049 0.000 2.083 264 L HA -0.215 4.122 4.340 -0.004 0.000 0.209 264 L C 2.739 179.407 176.870 -0.336 0.000 1.083 264 L CA 1.317 56.059 54.840 -0.163 0.000 0.752 264 L CB -0.758 41.254 42.059 -0.079 0.000 0.899 264 L HN -0.119 nan 8.230 nan 0.000 0.433 265 R N -0.587 119.677 120.500 -0.393 0.000 2.120 265 R HA -0.143 4.195 4.340 -0.004 0.000 0.234 265 R C 2.269 178.427 176.300 -0.238 0.000 1.123 265 R CA 0.929 56.749 56.100 -0.466 0.000 0.975 265 R CB -0.122 29.994 30.300 -0.306 0.000 0.866 265 R HN 0.406 nan 8.270 nan 0.000 0.446 266 Q N -0.334 119.266 119.800 -0.334 0.000 2.269 266 Q HA 0.013 4.350 4.340 -0.004 0.000 0.201 266 Q C 1.368 177.038 176.000 -0.550 0.000 0.946 266 Q CA 1.063 56.606 55.803 -0.432 0.000 0.877 266 Q CB 0.427 28.862 28.738 -0.506 0.000 0.963 266 Q HN 0.214 nan 8.270 nan 0.000 0.472 267 R N -0.896 119.232 120.500 -0.621 0.000 2.544 267 R HA 0.195 4.532 4.340 -0.004 0.000 0.303 267 R C 0.307 176.461 176.300 -0.243 0.000 0.939 267 R CA -0.054 55.745 56.100 -0.501 0.000 1.102 267 R CB 0.452 30.305 30.300 -0.746 0.000 1.440 267 R HN -0.079 nan 8.270 nan 0.000 0.532 268 S N 1.332 116.930 115.700 -0.171 0.000 2.481 268 S HA 0.125 4.593 4.470 -0.004 0.000 0.282 268 S C 1.247 175.884 174.600 0.062 0.000 1.243 268 S CA -0.175 58.033 58.200 0.013 0.000 1.078 268 S CB 0.680 63.952 63.200 0.121 0.000 0.916 268 S HN 0.166 nan 8.310 nan 0.000 0.495 269 R N 4.553 125.131 120.500 0.129 0.000 2.091 269 R HA -0.074 4.263 4.340 -0.004 0.000 0.238 269 R C -0.909 175.546 176.300 0.258 0.000 1.136 269 R CA 1.852 58.092 56.100 0.234 0.000 0.959 269 R CB -1.157 29.358 30.300 0.359 0.000 0.856 269 R HN 0.522 nan 8.270 nan 0.000 0.437 270 P HA -0.156 nan 4.420 nan 0.000 0.220 270 P C 0.610 178.063 177.300 0.254 0.000 1.148 270 P CA 1.017 64.309 63.100 0.321 0.000 0.803 270 P CB 0.003 31.938 31.700 0.393 0.000 0.782 271 Y N -0.033 120.301 120.300 0.057 0.000 2.286 271 Y HA -0.053 4.494 4.550 -0.004 0.000 0.293 271 Y C 1.948 177.743 175.900 -0.174 0.000 1.124 271 Y CA 1.324 59.322 58.100 -0.169 0.000 1.178 271 Y CB -0.680 37.598 38.460 -0.303 0.000 1.010 271 Y HN -0.209 nan 8.280 nan 0.000 0.536 272 L N -1.731 119.369 121.223 -0.204 0.000 2.131 272 L HA -0.096 4.241 4.340 -0.004 0.000 0.206 272 L C 0.724 177.262 176.870 -0.554 0.000 1.087 272 L CA 0.841 55.364 54.840 -0.528 0.000 0.767 272 L CB -0.281 41.094 42.059 -1.139 0.000 0.917 272 L HN 0.119 nan 8.230 nan 0.000 0.441 273 F N -1.269 118.731 119.950 0.084 0.000 2.708 273 F HA 0.315 4.840 4.527 -0.004 0.000 0.300 273 F C 0.571 176.391 175.800 0.034 0.000 1.118 273 F CA -0.354 57.683 58.000 0.063 0.000 1.307 273 F CB 0.304 39.343 39.000 0.065 0.000 0.986 273 F HN -0.211 nan 8.300 nan 0.000 0.522 274 S N 0.026 115.787 115.700 0.102 0.000 2.540 274 S HA 0.370 4.838 4.470 -0.004 0.000 0.275 274 S C -0.700 173.881 174.600 -0.033 0.000 1.123 274 S CA -0.767 57.471 58.200 0.064 0.000 0.907 274 S CB 0.970 64.234 63.200 0.107 0.000 1.081 274 S HN 0.152 nan 8.310 nan 0.000 0.476 275 N N 1.844 120.525 118.700 -0.031 0.000 2.232 275 N HA -0.014 4.724 4.740 -0.004 0.000 0.251 275 N C -0.060 175.390 175.510 -0.101 0.000 1.242 275 N CA 0.816 53.822 53.050 -0.074 0.000 0.837 275 N CB 0.624 39.082 38.487 -0.048 0.000 1.079 275 N HN 0.508 nan 8.380 nan 0.000 0.461 276 S N 2.166 117.775 115.700 -0.152 0.000 2.585 276 S HA 0.197 4.664 4.470 -0.004 0.000 0.273 276 S C 0.052 174.641 174.600 -0.017 0.000 1.339 276 S CA -0.798 57.306 58.200 -0.159 0.000 1.028 276 S CB 0.214 63.241 63.200 -0.289 0.000 0.906 276 S HN 0.498 nan 8.310 nan 0.000 0.528 277 L N 3.859 125.133 121.223 0.085 0.000 2.514 277 L HA 0.343 4.681 4.340 -0.004 0.000 0.280 277 L C 0.608 177.537 176.870 0.099 0.000 1.223 277 L CA 0.619 55.518 54.840 0.098 0.000 0.864 277 L CB -0.165 41.960 42.059 0.111 0.000 1.118 277 L HN 0.796 nan 8.230 nan 0.000 0.494 278 A N 6.367 129.167 122.820 -0.033 0.000 2.462 278 A HA 0.366 4.683 4.320 -0.004 0.000 0.243 278 A C -1.583 175.928 177.584 -0.122 0.000 1.076 278 A CA -0.826 51.144 52.037 -0.112 0.000 0.773 278 A CB -0.354 18.517 19.000 -0.216 0.000 1.010 278 A HN 0.803 nan 8.150 nan 0.000 0.493 279 P HA -0.220 nan 4.420 nan 0.000 0.216 279 P C 1.650 178.873 177.300 -0.129 0.000 1.150 279 P CA 2.393 65.416 63.100 -0.128 0.000 0.843 279 P CB 0.154 31.848 31.700 -0.011 0.000 0.787 280 A N -0.593 122.175 122.820 -0.086 0.000 1.902 280 A HA -0.182 4.136 4.320 -0.004 0.000 0.217 280 A C 2.060 179.599 177.584 -0.074 0.000 1.181 280 A CA 1.548 53.553 52.037 -0.053 0.000 0.623 280 A CB -1.429 17.565 19.000 -0.010 0.000 0.818 280 A HN 0.048 nan 8.150 nan 0.000 0.443 281 I N -0.198 120.321 120.570 -0.086 0.000 2.353 281 I HA -0.128 4.040 4.170 -0.004 0.000 0.248 281 I C 2.500 178.554 176.117 -0.105 0.000 1.119 281 I CA 0.925 62.180 61.300 -0.076 0.000 1.417 281 I CB -1.459 36.507 38.000 -0.057 0.000 1.078 281 I HN 0.121 nan 8.210 nan 0.000 0.421 282 V N 1.621 121.436 119.914 -0.165 0.000 2.295 282 V HA -0.260 3.857 4.120 -0.004 0.000 0.246 282 V C 2.880 178.856 176.094 -0.197 0.000 1.049 282 V CA 1.942 64.106 62.300 -0.226 0.000 1.024 282 V CB -1.174 30.390 31.823 -0.432 0.000 0.648 282 V HN 0.447 nan 8.190 nan 0.000 0.447 283 A N -0.041 122.662 122.820 -0.195 0.000 1.877 283 A HA -0.110 4.207 4.320 -0.004 0.000 0.216 283 A C 2.400 179.917 177.584 -0.112 0.000 1.186 283 A CA 2.127 54.066 52.037 -0.163 0.000 0.620 283 A CB -0.828 18.083 19.000 -0.148 0.000 0.822 283 A HN 0.584 nan 8.150 nan 0.000 0.443 284 A N -0.758 122.007 122.820 -0.091 0.000 1.969 284 A HA -0.016 4.302 4.320 -0.004 0.000 0.218 284 A C 2.379 179.914 177.584 -0.081 0.000 1.169 284 A CA 1.912 53.907 52.037 -0.070 0.000 0.635 284 A CB -0.664 18.306 19.000 -0.050 0.000 0.810 284 A HN 0.442 nan 8.150 nan 0.000 0.445 285 S N -0.301 115.344 115.700 -0.091 0.000 2.406 285 S HA -0.023 4.445 4.470 -0.004 0.000 0.228 285 S C 1.735 176.265 174.600 -0.117 0.000 1.020 285 S CA 1.111 59.253 58.200 -0.098 0.000 0.965 285 S CB -0.389 62.758 63.200 -0.088 0.000 0.798 285 S HN 0.559 nan 8.310 nan 0.000 0.488 286 I N 1.300 121.801 120.570 -0.114 0.000 2.252 286 I HA -0.182 3.986 4.170 -0.004 0.000 0.245 286 I C 2.462 178.523 176.117 -0.093 0.000 1.102 286 I CA 1.126 62.362 61.300 -0.106 0.000 1.385 286 I CB -0.148 37.790 38.000 -0.103 0.000 1.064 286 I HN 0.166 nan 8.210 nan 0.000 0.414 287 K N 0.903 121.250 120.400 -0.088 0.000 2.062 287 K HA -0.103 4.214 4.320 -0.004 0.000 0.205 287 K C 1.941 178.483 176.600 -0.096 0.000 1.051 287 K CA 1.245 57.484 56.287 -0.080 0.000 0.941 287 K CB -0.612 31.846 32.500 -0.070 0.000 0.719 287 K HN 0.103 nan 8.250 nan 0.000 0.440 288 V N 0.786 120.635 119.914 -0.108 0.000 2.490 288 V HA -0.157 3.960 4.120 -0.004 0.000 0.250 288 V C 1.988 177.998 176.094 -0.140 0.000 1.061 288 V CA 1.548 63.774 62.300 -0.123 0.000 1.064 288 V CB -0.241 31.515 31.823 -0.112 0.000 0.670 288 V HN 0.361 nan 8.190 nan 0.000 0.461 289 L N -0.528 120.595 121.223 -0.165 0.000 2.141 289 L HA -0.070 4.268 4.340 -0.004 0.000 0.209 289 L C 1.530 178.353 176.870 -0.078 0.000 1.094 289 L CA 0.893 55.604 54.840 -0.215 0.000 0.763 289 L CB -0.387 41.527 42.059 -0.241 0.000 0.908 289 L HN 0.429 nan 8.230 nan 0.000 0.437 293 E N 1.393 121.676 120.200 0.140 0.000 2.204 293 E HA -0.047 4.301 4.350 -0.004 0.000 0.195 293 E C 1.515 178.154 176.600 0.066 0.000 0.990 293 E CA 1.416 57.906 56.400 0.151 0.000 0.821 293 E CB -0.044 29.747 29.700 0.152 0.000 0.750 293 E HN 0.624 nan 8.360 nan 0.000 0.477 294 A N 0.484 123.323 122.820 0.031 0.000 2.545 294 A HA 0.306 4.623 4.320 -0.004 0.000 0.277 294 A C 1.244 178.821 177.584 -0.011 0.000 1.301 294 A CA 0.091 52.132 52.037 0.006 0.000 0.935 294 A CB 0.239 19.236 19.000 -0.005 0.000 1.093 294 A HN 0.193 nan 8.150 nan 0.000 0.519 295 G N -0.850 107.945 108.800 -0.009 0.000 3.702 295 G HA2 0.247 4.204 3.960 -0.004 0.000 0.288 295 G HA3 0.247 4.204 3.960 -0.004 0.000 0.288 295 G C 1.000 175.859 174.900 -0.068 0.000 1.193 295 G CA 0.751 45.828 45.100 -0.039 0.000 0.952 295 G HN 0.380 nan 8.290 nan 0.000 0.544 296 S N 0.533 116.204 115.700 -0.049 0.000 2.370 296 S HA -0.134 4.333 4.470 -0.004 0.000 0.226 296 S C 2.278 176.814 174.600 -0.107 0.000 1.033 296 S CA 1.967 60.127 58.200 -0.067 0.000 1.011 296 S CB 0.049 63.241 63.200 -0.013 0.000 0.852 296 S HN 0.443 nan 8.310 nan 0.000 0.457 297 E N 1.175 121.332 120.200 -0.072 0.000 2.150 297 E HA -0.002 4.345 4.350 -0.004 0.000 0.193 297 E C 1.994 178.529 176.600 -0.108 0.000 0.985 297 E CA 0.880 57.240 56.400 -0.067 0.000 0.814 297 E CB -0.297 29.382 29.700 -0.035 0.000 0.752 297 E HN 0.501 nan 8.360 nan 0.000 0.466 298 L N 0.055 121.202 121.223 -0.127 0.000 2.056 298 L HA -0.107 4.230 4.340 -0.004 0.000 0.207 298 L C 2.429 179.135 176.870 -0.274 0.000 1.078 298 L CA 1.152 55.901 54.840 -0.150 0.000 0.749 298 L CB -0.305 41.683 42.059 -0.119 0.000 0.901 298 L HN 0.053 nan 8.230 nan 0.000 0.433 299 R N -0.014 120.235 120.500 -0.419 0.000 2.096 299 R HA -0.150 4.187 4.340 -0.004 0.000 0.235 299 R C 1.921 177.592 176.300 -1.049 0.000 1.127 299 R CA 1.455 56.991 56.100 -0.939 0.000 0.968 299 R CB -0.318 29.295 30.300 -1.145 0.000 0.861 299 R HN 0.353 nan 8.270 nan 0.000 0.440 300 D N 0.179 120.288 120.400 -0.485 0.000 2.097 300 D HA -0.140 4.498 4.640 -0.004 0.000 0.195 300 D C 1.998 178.270 176.300 -0.046 0.000 0.989 300 D CA 1.211 55.136 54.000 -0.125 0.000 0.827 300 D CB -0.108 40.683 40.800 -0.015 0.000 0.966 300 D HN 0.194 nan 8.370 nan 0.000 0.456 301 R N -0.044 120.401 120.500 -0.091 0.000 2.073 301 R HA -0.101 4.236 4.340 -0.004 0.000 0.234 301 R C 2.336 178.638 176.300 0.003 0.000 1.134 301 R CA 0.577 56.665 56.100 -0.020 0.000 0.952 301 R CB -0.591 29.689 30.300 -0.034 0.000 0.850 301 R HN 0.152 nan 8.270 nan 0.000 0.433 302 L N 0.424 121.588 121.223 -0.097 0.000 2.012 302 L HA -0.174 4.163 4.340 -0.004 0.000 0.210 302 L C 1.868 178.834 176.870 0.161 0.000 1.073 302 L CA 1.726 56.549 54.840 -0.027 0.000 0.748 302 L CB -0.566 41.398 42.059 -0.159 0.000 0.891 302 L HN 0.225 nan 8.230 nan 0.000 0.431 303 W N -0.155 121.196 121.300 0.084 0.000 2.363 303 W HA -0.059 4.598 4.660 -0.005 0.000 0.296 303 W C 2.659 179.228 176.519 0.084 0.000 1.212 303 W CA 1.288 58.683 57.345 0.083 0.000 1.260 303 W CB -1.552 27.958 29.460 0.082 0.000 1.131 303 W HN 0.393 nan 8.180 nan 0.000 0.530 304 A N 0.668 123.659 122.820 0.285 0.000 1.898 304 A HA -0.189 4.129 4.320 -0.004 0.000 0.216 304 A C 1.963 179.656 177.584 0.182 0.000 1.181 304 A CA 1.729 53.885 52.037 0.198 0.000 0.620 304 A CB -0.819 18.270 19.000 0.148 0.000 0.819 304 A HN 0.190 nan 8.150 nan 0.000 0.442 305 N N 0.702 119.512 118.700 0.184 0.000 2.120 305 N HA -0.099 4.638 4.740 -0.004 0.000 0.188 305 N C 1.875 177.512 175.510 0.212 0.000 1.024 305 N CA 1.614 54.780 53.050 0.193 0.000 0.852 305 N CB -0.624 37.986 38.487 0.206 0.000 1.003 305 N HN 0.458 nan 8.380 nan 0.000 0.424 306 A N 2.035 124.990 122.820 0.225 0.000 1.902 306 A HA -0.182 4.135 4.320 -0.004 0.000 0.217 306 A C 2.173 179.875 177.584 0.197 0.000 1.181 306 A CA 1.632 53.803 52.037 0.224 0.000 0.623 306 A CB -0.480 18.657 19.000 0.229 0.000 0.818 306 A HN 0.517 nan 8.150 nan 0.000 0.443 307 R N -0.355 120.249 120.500 0.173 0.000 2.115 307 R HA -0.109 4.228 4.340 -0.004 0.000 0.230 307 R C 2.222 178.588 176.300 0.109 0.000 1.111 307 R CA 1.406 57.581 56.100 0.125 0.000 0.976 307 R CB -0.570 29.796 30.300 0.111 0.000 0.870 307 R HN 0.680 nan 8.270 nan 0.000 0.445 308 Q N 0.518 120.399 119.800 0.134 0.000 2.046 308 Q HA -0.182 4.155 4.340 -0.004 0.000 0.200 308 Q C 1.773 177.839 176.000 0.109 0.000 0.975 308 Q CA 1.430 57.302 55.803 0.115 0.000 0.836 308 Q CB -0.151 28.666 28.738 0.133 0.000 0.896 308 Q HN 0.402 nan 8.270 nan 0.000 0.428 309 F N 1.310 121.253 119.950 -0.012 0.000 2.134 309 F HA -0.129 4.395 4.527 -0.005 0.000 0.299 309 F C 2.516 178.262 175.800 -0.090 0.000 1.097 309 F CA 1.814 59.762 58.000 -0.086 0.000 1.264 309 F CB -0.192 38.732 39.000 -0.127 0.000 1.001 309 F HN 0.009 nan 8.300 nan 0.000 0.479 310 R N 0.342 120.834 120.500 -0.012 0.000 2.066 310 R HA -0.147 4.191 4.340 -0.004 0.000 0.232 310 R C 2.225 178.456 176.300 -0.114 0.000 1.131 310 R CA 1.832 57.875 56.100 -0.095 0.000 0.955 310 R CB -0.372 29.940 30.300 0.021 0.000 0.851 310 R HN 0.352 nan 8.270 nan 0.000 0.432 311 E N 0.314 120.485 120.200 -0.050 0.000 2.038 311 E HA -0.188 4.159 4.350 -0.004 0.000 0.195 311 E C 0.671 177.230 176.600 -0.068 0.000 1.000 311 E CA 1.106 57.485 56.400 -0.036 0.000 0.803 311 E CB 0.026 29.727 29.700 0.001 0.000 0.750 311 E HN 0.471 nan 8.360 nan 0.000 0.448 315 A N 1.794 124.599 122.820 -0.025 0.000 1.972 315 A HA 0.439 4.756 4.320 -0.004 0.000 0.219 315 A C 2.207 179.783 177.584 -0.013 0.000 1.169 315 A CA 1.967 53.994 52.037 -0.015 0.000 0.635 315 A CB -1.105 17.887 19.000 -0.012 0.000 0.810 315 A HN 1.230 nan 8.150 nan 0.000 0.446 316 A N -1.921 120.904 122.820 0.008 0.000 2.168 316 A HA 0.368 4.686 4.320 -0.004 0.000 0.215 316 A C 1.879 179.396 177.584 -0.112 0.000 1.152 316 A CA 1.396 53.436 52.037 0.004 0.000 0.716 316 A CB -0.845 18.244 19.000 0.149 0.000 0.794 316 A HN 1.890 nan 8.150 nan 0.000 0.465 317 G N -2.548 106.203 108.800 -0.080 0.000 2.157 317 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.239 317 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.239 317 G C 0.004 174.802 174.900 -0.169 0.000 0.982 317 G CA 0.007 45.027 45.100 -0.134 0.000 0.650 317 G HN 0.288 nan 8.290 nan 0.000 0.527 318 F N 1.444 121.368 119.950 -0.043 0.000 2.450 318 F HA 0.504 5.028 4.527 -0.005 0.000 0.339 318 F C 1.388 177.160 175.800 -0.047 0.000 1.146 318 F CA 0.550 58.527 58.000 -0.038 0.000 1.267 318 F CB 0.929 39.872 39.000 -0.094 0.000 1.178 318 F HN -0.072 nan 8.300 nan 0.000 0.585 319 T N 4.713 119.380 114.554 0.189 0.000 2.728 319 T HA 0.512 4.859 4.350 -0.004 0.000 0.296 319 T C -0.323 174.418 174.700 0.069 0.000 0.940 319 T CA -0.383 61.773 62.100 0.093 0.000 1.013 319 T CB -0.145 68.769 68.868 0.077 0.000 0.912 319 T HN 0.251 nan 8.240 nan 0.000 0.484 320 L N 2.847 124.088 121.223 0.029 0.000 2.341 320 L HA 0.748 5.085 4.340 -0.004 0.000 0.278 320 L C 0.472 177.342 176.870 -0.001 0.000 1.005 320 L CA -1.202 53.636 54.840 -0.005 0.000 0.818 320 L CB 1.553 43.593 42.059 -0.031 0.000 1.259 320 L HN 0.602 nan 8.230 nan 0.000 0.418 321 A N 2.052 124.868 122.820 -0.007 0.000 2.257 321 A HA 0.846 5.164 4.320 -0.004 0.000 0.289 321 A C 0.642 178.229 177.584 0.004 0.000 1.095 321 A CA 0.412 52.447 52.037 -0.005 0.000 0.836 321 A CB 0.537 19.527 19.000 -0.015 0.000 1.111 321 A HN 1.040 nan 8.150 nan 0.000 0.497 322 G N -1.186 107.619 108.800 0.008 0.000 2.752 322 G HA2 0.485 4.442 3.960 -0.004 0.000 0.234 322 G HA3 0.485 4.442 3.960 -0.004 0.000 0.234 322 G C 0.028 174.949 174.900 0.035 0.000 1.367 322 G CA 0.086 45.199 45.100 0.022 0.000 0.879 322 G HN 2.758 nan 8.290 nan 0.000 0.563 323 A N -1.211 121.639 122.820 0.050 0.000 2.590 323 A HA 0.678 4.995 4.320 -0.004 0.000 0.296 323 A C 0.137 177.764 177.584 0.070 0.000 1.050 323 A CA 0.798 52.869 52.037 0.057 0.000 0.697 323 A CB 0.736 19.763 19.000 0.046 0.000 1.277 323 A HN 2.105 nan 8.150 nan 0.000 0.411 324 D N 0.582 121.024 120.400 0.069 0.000 2.911 324 D HA -0.169 4.468 4.640 -0.004 0.000 0.227 324 D C 0.009 176.345 176.300 0.060 0.000 1.164 324 D CA 2.121 56.150 54.000 0.048 0.000 0.782 324 D CB -1.176 39.651 40.800 0.044 0.000 1.094 324 D HN 0.773 nan 8.370 nan 0.000 0.425 325 H N -1.303 117.779 119.070 0.020 0.000 2.980 325 H HA 0.517 5.071 4.556 -0.005 0.000 0.367 325 H C 0.673 176.101 175.328 0.167 0.000 1.206 325 H CA 0.168 56.255 56.048 0.064 0.000 1.126 325 H CB 1.876 31.646 29.762 0.015 0.000 1.838 325 H HN -0.133 nan 8.280 nan 0.000 0.552 326 A N 3.694 126.435 122.820 -0.132 0.000 2.070 326 A HA 0.014 4.331 4.320 -0.004 0.000 0.220 326 A C 1.062 178.846 177.584 0.333 0.000 1.159 326 A CA 0.661 52.786 52.037 0.146 0.000 0.656 326 A CB -0.473 18.596 19.000 0.115 0.000 0.800 326 A HN 0.496 nan 8.150 nan 0.000 0.453 327 I N 0.695 121.599 120.570 0.557 0.000 2.379 327 I HA 0.229 4.397 4.170 -0.004 0.000 0.290 327 I C -0.794 175.443 176.117 0.199 0.000 1.063 327 I CA 0.210 61.720 61.300 0.350 0.000 1.351 327 I CB 0.822 38.983 38.000 0.268 0.000 1.410 327 I HN 0.109 nan 8.210 nan 0.000 0.505 328 I N 9.090 129.732 120.570 0.120 0.000 2.495 328 I HA 0.287 4.455 4.170 -0.004 0.000 0.277 328 I C -2.512 173.612 176.117 0.011 0.000 1.045 328 I CA -1.776 59.581 61.300 0.094 0.000 1.135 328 I CB 1.429 39.552 38.000 0.204 0.000 1.241 328 I HN 0.269 nan 8.210 nan 0.000 0.469 329 P HA 0.231 nan 4.420 nan 0.000 0.287 329 P C -0.121 177.127 177.300 -0.086 0.000 1.294 329 P CA -0.127 62.914 63.100 -0.099 0.000 0.776 329 P CB 1.232 32.862 31.700 -0.117 0.000 0.889 333 G N 1.309 110.184 108.800 0.125 0.000 5.426 333 G HA2 -0.399 3.558 3.960 -0.004 0.000 0.297 333 G HA3 -0.399 3.558 3.960 -0.004 0.000 0.297 333 G C 0.057 175.026 174.900 0.115 0.000 1.422 333 G CA 0.648 45.813 45.100 0.109 0.000 0.938 333 G HN 0.417 nan 8.290 nan 0.000 0.754 334 D N 1.766 122.229 120.400 0.106 0.000 2.351 334 D HA 0.660 5.298 4.640 -0.004 0.000 0.251 334 D C 1.445 177.803 176.300 0.097 0.000 1.137 334 D CA 1.067 55.118 54.000 0.085 0.000 0.879 334 D CB 1.125 41.963 40.800 0.064 0.000 1.181 334 D HN 0.738 nan 8.370 nan 0.000 0.448 335 A N 3.042 125.896 122.820 0.057 0.000 1.930 335 A HA -0.108 4.209 4.320 -0.004 0.000 0.217 335 A C 2.136 179.667 177.584 -0.088 0.000 1.175 335 A CA 1.054 53.080 52.037 -0.019 0.000 0.627 335 A CB -0.556 18.328 19.000 -0.193 0.000 0.815 335 A HN 0.538 nan 8.150 nan 0.000 0.443 336 V N -0.389 119.486 119.914 -0.064 0.000 2.343 336 V HA -0.216 3.901 4.120 -0.004 0.000 0.247 336 V C 2.552 178.661 176.094 0.025 0.000 1.051 336 V CA 1.957 64.229 62.300 -0.046 0.000 1.036 336 V CB -0.636 31.168 31.823 -0.032 0.000 0.654 336 V HN 0.376 nan 8.190 nan 0.000 0.451 337 V N 0.197 120.152 119.914 0.069 0.000 2.427 337 V HA -0.209 3.908 4.120 -0.004 0.000 0.248 337 V C 2.677 178.898 176.094 0.212 0.000 1.051 337 V CA 1.820 64.198 62.300 0.129 0.000 1.048 337 V CB -1.013 30.899 31.823 0.149 0.000 0.666 337 V HN 0.553 nan 8.190 nan 0.000 0.456 338 A N -0.819 122.125 122.820 0.207 0.000 1.902 338 A HA -0.260 4.057 4.320 -0.004 0.000 0.217 338 A C 2.201 179.933 177.584 0.247 0.000 1.181 338 A CA 1.754 53.945 52.037 0.258 0.000 0.623 338 A CB -0.439 18.741 19.000 0.300 0.000 0.818 338 A HN 0.582 nan 8.150 nan 0.000 0.443 339 Q N -0.797 119.110 119.800 0.178 0.000 2.079 339 Q HA -0.209 4.129 4.340 -0.004 0.000 0.200 339 Q C 2.189 178.260 176.000 0.119 0.000 0.974 339 Q CA 1.729 57.618 55.803 0.144 0.000 0.840 339 Q CB -0.226 28.539 28.738 0.045 0.000 0.898 339 Q HN 0.596 nan 8.270 nan 0.000 0.430 340 K N 0.985 121.449 120.400 0.106 0.000 2.026 340 K HA -0.133 4.185 4.320 -0.004 0.000 0.208 340 K C 1.672 178.339 176.600 0.113 0.000 1.048 340 K CA 1.226 57.559 56.287 0.077 0.000 0.929 340 K CB -0.695 31.832 32.500 0.046 0.000 0.713 340 K HN 0.136 nan 8.250 nan 0.000 0.439 341 F N 0.370 120.332 119.950 0.019 0.000 2.095 341 F HA -0.242 4.282 4.527 -0.004 0.000 0.298 341 F C 1.987 177.748 175.800 -0.065 0.000 1.104 341 F CA 1.324 59.320 58.000 -0.006 0.000 1.232 341 F CB -0.213 38.814 39.000 0.044 0.000 0.987 341 F HN 0.190 nan 8.300 nan 0.000 0.475 342 A N 0.469 123.436 122.820 0.245 0.000 1.877 342 A HA -0.194 4.123 4.320 -0.004 0.000 0.216 342 A C 2.197 179.796 177.584 0.025 0.000 1.186 342 A CA 1.600 53.686 52.037 0.082 0.000 0.620 342 A CB -0.682 18.352 19.000 0.057 0.000 0.822 342 A HN 0.389 nan 8.150 nan 0.000 0.443 343 R N -0.559 119.964 120.500 0.038 0.000 2.096 343 R HA -0.092 4.245 4.340 -0.004 0.000 0.235 343 R C 1.979 178.282 176.300 0.005 0.000 1.127 343 R CA 1.264 57.370 56.100 0.011 0.000 0.968 343 R CB -0.304 30.008 30.300 0.018 0.000 0.861 343 R HN 0.497 nan 8.270 nan 0.000 0.440 344 E N 1.004 121.206 120.200 0.004 0.000 2.106 344 E HA -0.132 4.215 4.350 -0.004 0.000 0.192 344 E C 2.156 178.743 176.600 -0.022 0.000 0.984 344 E CA 0.855 57.239 56.400 -0.027 0.000 0.806 344 E CB -0.138 29.510 29.700 -0.087 0.000 0.750 344 E HN 0.338 nan 8.360 nan 0.000 0.458 345 L N 0.685 121.901 121.223 -0.012 0.000 2.083 345 L HA -0.208 4.129 4.340 -0.004 0.000 0.209 345 L C 2.780 179.648 176.870 -0.003 0.000 1.083 345 L CA 1.151 55.964 54.840 -0.044 0.000 0.752 345 L CB -0.301 41.674 42.059 -0.140 0.000 0.899 345 L HN 0.172 nan 8.230 nan 0.000 0.433 346 Q N 0.363 120.165 119.800 0.003 0.000 2.170 346 Q HA -0.224 4.113 4.340 -0.004 0.000 0.203 346 Q C 2.042 178.074 176.000 0.053 0.000 0.976 346 Q CA 1.396 57.223 55.803 0.039 0.000 0.858 346 Q CB 0.151 28.901 28.738 0.020 0.000 0.907 346 Q HN 0.411 nan 8.270 nan 0.000 0.433 347 K N 0.022 120.440 120.400 0.031 0.000 2.283 347 K HA -0.097 4.220 4.320 -0.004 0.000 0.202 347 K C 1.102 177.725 176.600 0.039 0.000 1.048 347 K CA 0.782 57.088 56.287 0.031 0.000 0.948 347 K CB 0.222 32.731 32.500 0.014 0.000 0.742 347 K HN 0.162 nan 8.250 nan 0.000 0.458 348 E N -0.258 119.965 120.200 0.039 0.000 2.444 348 E HA 0.050 4.398 4.350 -0.004 0.000 0.191 348 E C 0.707 177.354 176.600 0.079 0.000 1.041 348 E CA 0.201 56.631 56.400 0.050 0.000 0.883 348 E CB 0.828 30.550 29.700 0.037 0.000 1.024 348 E HN 0.459 nan 8.360 nan 0.000 0.470 349 G N 1.492 110.349 108.800 0.094 0.000 2.143 349 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.249 349 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.249 349 G C 0.199 175.201 174.900 0.171 0.000 0.981 349 G CA -0.077 45.099 45.100 0.127 0.000 0.665 349 G HN 0.196 nan 8.290 nan 0.000 0.528 350 I N 0.337 121.005 120.570 0.164 0.000 2.362 350 I HA 0.370 4.537 4.170 -0.004 0.000 0.289 350 I C -0.364 175.889 176.117 0.225 0.000 0.994 350 I CA -1.722 59.715 61.300 0.229 0.000 1.158 350 I CB 1.213 39.305 38.000 0.154 0.000 1.315 350 I HN 0.134 nan 8.210 nan 0.000 0.451 351 Y N 7.888 128.290 120.300 0.170 0.000 2.454 351 Y HA 0.533 5.081 4.550 -0.004 0.000 0.345 351 Y C -0.209 175.788 175.900 0.162 0.000 0.970 351 Y CA -0.498 57.678 58.100 0.126 0.000 1.204 351 Y CB 0.763 39.274 38.460 0.084 0.000 1.122 351 Y HN 0.367 nan 8.280 nan 0.000 0.514 352 V N 1.843 121.716 119.914 -0.068 0.000 3.160 352 V HA 0.776 4.893 4.120 -0.004 0.000 0.310 352 V C -0.606 175.425 176.094 -0.105 0.000 1.181 352 V CA -0.859 61.470 62.300 0.048 0.000 1.047 352 V CB 1.919 33.828 31.823 0.142 0.000 1.068 352 V HN 0.561 nan 8.190 nan 0.000 0.441 353 T N 1.001 115.603 114.554 0.080 0.000 2.863 353 T HA 0.741 5.088 4.350 -0.004 0.000 0.285 353 T C 0.161 174.964 174.700 0.172 0.000 1.009 353 T CA 0.034 62.143 62.100 0.015 0.000 0.989 353 T CB 1.608 70.416 68.868 -0.100 0.000 1.004 353 T HN 1.356 nan 8.240 nan 0.000 0.455 354 G N 1.129 109.992 108.800 0.106 0.000 2.415 354 G HA2 0.570 4.527 3.960 -0.004 0.000 0.269 354 G HA3 0.570 4.527 3.960 -0.004 0.000 0.269 354 G C -1.169 173.735 174.900 0.007 0.000 1.209 354 G CA -0.268 44.993 45.100 0.269 0.000 0.835 354 G HN 0.477 nan 8.290 nan 0.000 0.534 355 F N 1.419 121.336 119.950 -0.055 0.000 2.482 355 F HA 0.701 5.226 4.527 -0.004 0.000 0.331 355 F C 0.046 175.778 175.800 -0.114 0.000 1.115 355 F CA -0.881 56.953 58.000 -0.278 0.000 0.955 355 F CB 1.692 40.621 39.000 -0.119 0.000 1.136 355 F HN 0.536 nan 8.300 nan 0.000 0.452 356 F N -0.084 119.966 119.950 0.167 0.000 2.831 356 F HA 0.449 4.974 4.527 -0.004 0.000 0.318 356 F C -1.114 174.767 175.800 0.135 0.000 1.174 356 F CA -2.136 55.957 58.000 0.155 0.000 0.918 356 F CB 0.441 39.523 39.000 0.137 0.000 1.364 356 F HN 0.321 nan 8.300 nan 0.000 0.475 357 Y N 4.193 124.689 120.300 0.326 0.000 2.969 357 Y HA 0.119 4.667 4.550 -0.004 0.000 0.339 357 Y C -1.564 174.445 175.900 0.181 0.000 1.272 357 Y CA -0.642 57.574 58.100 0.192 0.000 1.577 357 Y CB 0.731 39.286 38.460 0.157 0.000 1.234 357 Y HN 0.373 nan 8.280 nan 0.000 0.590 358 P HA -0.053 nan 4.420 nan 0.000 0.261 358 P C 1.046 178.140 177.300 -0.344 0.000 1.268 358 P CA 0.921 63.478 63.100 -0.906 0.000 0.833 358 P CB -0.017 31.095 31.700 -0.979 0.000 1.231 359 V N -0.983 118.817 119.914 -0.190 0.000 2.594 359 V HA -0.023 4.094 4.120 -0.004 0.000 0.253 359 V C 1.036 177.133 176.094 0.004 0.000 1.069 359 V CA 1.271 63.522 62.300 -0.082 0.000 1.082 359 V CB -1.287 30.493 31.823 -0.071 0.000 0.680 359 V HN 0.065 nan 8.190 nan 0.000 0.469 360 V N -5.900 114.035 119.914 0.034 0.000 3.114 360 V HA 0.725 4.843 4.120 -0.004 0.000 0.308 360 V C -3.139 173.043 176.094 0.146 0.000 1.168 360 V CA -2.751 59.601 62.300 0.087 0.000 1.015 360 V CB 1.333 33.228 31.823 0.119 0.000 1.050 360 V HN 0.076 nan 8.190 nan 0.000 0.433 361 P HA 0.169 nan 4.420 nan 0.000 0.267 361 P C -0.539 176.899 177.300 0.231 0.000 1.200 361 P CA -0.006 63.218 63.100 0.207 0.000 0.772 361 P CB 0.287 32.059 31.700 0.120 0.000 0.855 362 K N 1.589 122.128 120.400 0.231 0.000 2.436 362 K HA 0.213 4.530 4.320 -0.004 0.000 0.275 362 K C 1.380 178.037 176.600 0.095 0.000 0.999 362 K CA 0.976 57.342 56.287 0.132 0.000 0.980 362 K CB -0.338 32.150 32.500 -0.021 0.000 0.919 362 K HN 0.855 nan 8.250 nan 0.000 0.484 363 G N 2.021 110.875 108.800 0.091 0.000 2.205 363 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.261 363 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.261 363 G C 0.381 175.333 174.900 0.085 0.000 0.980 363 G CA 0.109 45.253 45.100 0.073 0.000 0.632 363 G HN 0.646 nan 8.290 nan 0.000 0.533 364 Q N 0.176 120.042 119.800 0.109 0.000 2.155 364 Q HA 0.621 4.958 4.340 -0.004 0.000 0.273 364 Q C 0.890 176.970 176.000 0.133 0.000 0.857 364 Q CA 0.179 56.043 55.803 0.102 0.000 1.116 364 Q CB 1.134 29.920 28.738 0.081 0.000 1.209 364 Q HN 0.761 nan 8.270 nan 0.000 0.460 365 A N 2.131 125.054 122.820 0.172 0.000 2.492 365 A HA 0.403 4.720 4.320 -0.004 0.000 0.236 365 A C 0.442 178.136 177.584 0.183 0.000 1.078 365 A CA 0.306 52.483 52.037 0.233 0.000 0.773 365 A CB 0.302 19.467 19.000 0.275 0.000 1.023 365 A HN 0.555 nan 8.150 nan 0.000 0.504 366 R N -0.323 120.301 120.500 0.206 0.000 2.741 366 R HA 0.609 4.947 4.340 -0.004 0.000 0.274 366 R C -1.999 174.394 176.300 0.154 0.000 1.029 366 R CA -0.896 55.275 56.100 0.118 0.000 0.880 366 R CB 0.866 31.177 30.300 0.020 0.000 1.264 366 R HN 0.447 nan 8.270 nan 0.000 0.465 367 I N 1.763 122.365 120.570 0.052 0.000 2.405 367 I HA 0.344 4.511 4.170 -0.004 0.000 0.280 367 I C -0.095 175.977 176.117 -0.074 0.000 1.027 367 I CA -0.743 60.615 61.300 0.096 0.000 1.161 367 I CB 1.586 39.629 38.000 0.072 0.000 1.300 367 I HN 0.465 nan 8.210 nan 0.000 0.463 368 R N 5.625 125.914 120.500 -0.352 0.000 2.248 368 R HA 0.233 4.571 4.340 -0.004 0.000 0.337 368 R C 0.041 176.254 176.300 -0.144 0.000 1.085 368 R CA -0.182 55.641 56.100 -0.461 0.000 0.934 368 R CB 0.553 30.201 30.300 -1.087 0.000 1.034 368 R HN 0.675 nan 8.270 nan 0.000 0.465 369 T N 1.007 115.524 114.554 -0.061 0.000 2.899 369 T HA 0.349 4.697 4.350 -0.004 0.000 0.284 369 T C 0.044 174.753 174.700 0.016 0.000 1.004 369 T CA -0.568 61.519 62.100 -0.021 0.000 1.043 369 T CB 1.921 70.664 68.868 -0.208 0.000 1.013 369 T HN 0.623 nan 8.240 nan 0.000 0.518 373 A N 2.069 124.813 122.820 -0.126 0.000 2.070 373 A HA 0.290 4.608 4.320 -0.004 0.000 0.220 373 A C 2.120 179.642 177.584 -0.104 0.000 1.159 373 A CA 2.007 53.985 52.037 -0.099 0.000 0.656 373 A CB -1.120 17.809 19.000 -0.118 0.000 0.800 373 A HN 1.539 nan 8.150 nan 0.000 0.453 374 A N -0.923 121.778 122.820 -0.198 0.000 2.066 374 A HA 0.043 4.361 4.320 -0.004 0.000 0.218 374 A C 1.012 178.495 177.584 -0.168 0.000 1.157 374 A CA 0.096 52.012 52.037 -0.202 0.000 0.670 374 A CB -0.556 18.283 19.000 -0.269 0.000 0.804 374 A HN 0.581 nan 8.150 nan 0.000 0.453 375 H N 0.945 119.972 119.070 -0.073 0.000 2.871 375 H HA 0.240 4.794 4.556 -0.005 0.000 0.355 375 H C 0.711 176.051 175.328 0.020 0.000 1.092 375 H CA 1.204 57.224 56.048 -0.047 0.000 1.420 375 H CB 0.484 30.250 29.762 0.006 0.000 1.400 375 H HN 0.409 nan 8.280 nan 0.000 0.604 376 T N -0.601 114.066 114.554 0.188 0.000 2.945 376 T HA 0.226 4.573 4.350 -0.004 0.000 0.286 376 T C -1.930 172.863 174.700 0.156 0.000 1.025 376 T CA -2.175 60.005 62.100 0.133 0.000 1.039 376 T CB 1.939 70.864 68.868 0.095 0.000 1.068 376 T HN 0.138 nan 8.240 nan 0.000 0.497 377 P HA -0.099 nan 4.420 nan 0.000 0.218 377 P C 1.543 178.917 177.300 0.124 0.000 1.148 377 P CA 0.642 63.816 63.100 0.122 0.000 0.822 377 P CB 0.143 31.900 31.700 0.095 0.000 0.784 378 E N 0.283 120.551 120.200 0.113 0.000 2.051 378 E HA -0.225 4.122 4.350 -0.004 0.000 0.192 378 E C 1.877 178.562 176.600 0.141 0.000 0.991 378 E CA 1.520 57.985 56.400 0.109 0.000 0.799 378 E CB -0.322 29.430 29.700 0.088 0.000 0.748 378 E HN 0.323 nan 8.360 nan 0.000 0.449 379 Q N -0.001 119.906 119.800 0.179 0.000 2.084 379 Q HA -0.099 4.238 4.340 -0.004 0.000 0.202 379 Q C 2.482 178.668 176.000 0.311 0.000 0.978 379 Q CA 1.456 57.415 55.803 0.260 0.000 0.844 379 Q CB -0.093 28.816 28.738 0.286 0.000 0.898 379 Q HN 0.354 nan 8.270 nan 0.000 0.426 380 I N 0.198 120.924 120.570 0.259 0.000 2.252 380 I HA -0.250 3.917 4.170 -0.004 0.000 0.245 380 I C 2.167 178.364 176.117 0.133 0.000 1.102 380 I CA 1.117 62.506 61.300 0.149 0.000 1.385 380 I CB -0.333 37.772 38.000 0.175 0.000 1.064 380 I HN 0.183 nan 8.210 nan 0.000 0.414 381 T N 0.227 114.861 114.554 0.133 0.000 2.746 381 T HA -0.209 4.138 4.350 -0.004 0.000 0.267 381 T C 2.032 176.801 174.700 0.115 0.000 1.039 381 T CA 1.301 63.468 62.100 0.110 0.000 1.142 381 T CB -0.260 68.665 68.868 0.095 0.000 0.866 381 T HN 0.296 nan 8.240 nan 0.000 0.444 382 R N 0.719 121.296 120.500 0.128 0.000 2.081 382 R HA -0.017 4.320 4.340 -0.004 0.000 0.235 382 R C 2.575 178.961 176.300 0.145 0.000 1.131 382 R CA 1.346 57.525 56.100 0.133 0.000 0.960 382 R CB -0.387 30.001 30.300 0.147 0.000 0.856 382 R HN 0.365 nan 8.270 nan 0.000 0.436 383 A N 0.236 123.130 122.820 0.123 0.000 1.877 383 A HA -0.099 4.219 4.320 -0.004 0.000 0.216 383 A C 2.249 180.011 177.584 0.296 0.000 1.186 383 A CA 1.551 53.653 52.037 0.109 0.000 0.620 383 A CB -0.581 18.192 19.000 -0.379 0.000 0.822 383 A HN 0.219 nan 8.150 nan 0.000 0.443 384 V N 0.429 120.476 119.914 0.221 0.000 2.332 384 V HA -0.295 3.823 4.120 -0.004 0.000 0.248 384 V C 2.408 178.627 176.094 0.208 0.000 1.055 384 V CA 2.357 64.755 62.300 0.162 0.000 1.038 384 V CB -0.940 30.907 31.823 0.041 0.000 0.651 384 V HN 0.658 nan 8.190 nan 0.000 0.450 385 E N 0.334 120.634 120.200 0.167 0.000 2.110 385 E HA -0.182 4.165 4.350 -0.004 0.000 0.193 385 E C 2.308 179.012 176.600 0.173 0.000 0.988 385 E CA 1.273 57.763 56.400 0.150 0.000 0.804 385 E CB -0.321 29.445 29.700 0.111 0.000 0.745 385 E HN 0.623 nan 8.360 nan 0.000 0.458 386 A N 0.962 123.890 122.820 0.181 0.000 1.873 386 A HA -0.140 4.178 4.320 -0.004 0.000 0.215 386 A C 1.920 179.622 177.584 0.196 0.000 1.186 386 A CA 0.960 53.082 52.037 0.141 0.000 0.616 386 A CB -0.778 18.278 19.000 0.093 0.000 0.823 386 A HN 0.154 nan 8.150 nan 0.000 0.442 387 F N 0.902 120.967 119.950 0.192 0.000 2.095 387 F HA -0.201 4.323 4.527 -0.004 0.000 0.298 387 F C 2.841 178.936 175.800 0.491 0.000 1.104 387 F CA 2.191 60.375 58.000 0.307 0.000 1.232 387 F CB -0.727 38.242 39.000 -0.051 0.000 0.987 387 F HN 0.173 nan 8.300 nan 0.000 0.475 388 T N -0.273 114.634 114.554 0.589 0.000 2.652 388 T HA -0.271 4.077 4.350 -0.004 0.000 0.267 388 T C 2.060 176.915 174.700 0.258 0.000 1.039 388 T CA 1.673 64.051 62.100 0.463 0.000 1.153 388 T CB -0.387 68.651 68.868 0.283 0.000 0.863 388 T HN 0.210 nan 8.240 nan 0.000 0.428 389 R N 0.702 121.307 120.500 0.176 0.000 2.080 389 R HA -0.063 4.275 4.340 -0.004 0.000 0.236 389 R C 2.419 178.730 176.300 0.018 0.000 1.137 389 R CA 1.681 57.828 56.100 0.078 0.000 0.943 389 R CB -0.497 29.838 30.300 0.058 0.000 0.846 389 R HN 0.388 nan 8.270 nan 0.000 0.431 390 I N 0.387 120.944 120.570 -0.020 0.000 2.315 390 I HA -0.119 4.049 4.170 -0.004 0.000 0.248 390 I C 2.504 178.412 176.117 -0.349 0.000 1.117 390 I CA 1.254 62.406 61.300 -0.246 0.000 1.404 390 I CB -0.514 37.231 38.000 -0.424 0.000 1.071 390 I HN 0.450 nan 8.210 nan 0.000 0.419 391 G N 0.921 109.700 108.800 -0.034 0.000 2.422 391 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.218 391 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.218 391 G C 1.748 176.660 174.900 0.020 0.000 1.146 391 G CA 0.613 45.822 45.100 0.183 0.000 0.769 391 G HN 0.314 nan 8.290 nan 0.000 0.547 392 K N -0.116 120.286 120.400 0.003 0.000 2.057 392 K HA 0.000 4.318 4.320 -0.004 0.000 0.206 392 K C 3.182 179.755 176.600 -0.045 0.000 1.050 392 K CA 1.457 57.727 56.287 -0.029 0.000 0.935 392 K CB -0.253 32.238 32.500 -0.015 0.000 0.715 392 K HN 0.422 nan 8.250 nan 0.000 0.439 393 Q N 1.060 120.819 119.800 -0.068 0.000 2.167 393 Q HA -0.030 4.307 4.340 -0.004 0.000 0.202 393 Q C 1.857 177.807 176.000 -0.083 0.000 0.970 393 Q CA 1.275 57.033 55.803 -0.075 0.000 0.855 393 Q CB -0.704 27.980 28.738 -0.090 0.000 0.911 393 Q HN 0.337 nan 8.270 nan 0.000 0.438 394 L N -0.867 120.285 121.223 -0.117 0.000 2.591 394 L HA 0.334 4.671 4.340 -0.004 0.000 0.228 394 L C 1.604 178.459 176.870 -0.024 0.000 1.133 394 L CA 0.368 55.155 54.840 -0.089 0.000 0.880 394 L CB 0.086 42.052 42.059 -0.156 0.000 1.033 394 L HN 0.603 nan 8.230 nan 0.000 0.450 395 G N -0.081 108.707 108.800 -0.020 0.000 2.153 395 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.252 395 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.252 395 G C 0.705 175.619 174.900 0.023 0.000 0.994 395 G CA 0.424 45.522 45.100 -0.003 0.000 0.698 395 G HN 0.164 nan 8.290 nan 0.000 0.521 396 V N 0.215 120.163 119.914 0.057 0.000 2.488 396 V HA 0.226 4.344 4.120 -0.004 0.000 0.246 396 V C 1.527 177.618 176.094 -0.005 0.000 1.046 396 V CA 2.082 64.454 62.300 0.120 0.000 1.053 396 V CB -0.310 31.731 31.823 0.363 0.000 0.679 396 V HN 0.773 nan 8.190 nan 0.000 0.458 397 I N -2.905 117.606 120.570 -0.099 0.000 2.934 397 I HA 0.871 5.038 4.170 -0.004 0.000 0.306 397 I C -0.082 175.960 176.117 -0.126 0.000 1.110 397 I CA -1.101 60.073 61.300 -0.209 0.000 1.019 397 I CB 1.850 39.554 38.000 -0.494 0.000 1.227 397 I HN -0.065 nan 8.210 nan 0.000 0.434 398 A N 0.000 122.753 122.820 -0.111 0.000 2.254 398 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 398 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 398 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 398 A HN 0.000 nan 8.150 nan 0.000 0.486