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 1zcf_1_F DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAGSAAA NTQTTGYKAG ALGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.507 175.510 -0.005 0.000 1.280 3 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 3 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 4 L N 5.702 126.922 121.223 -0.005 0.000 2.559 4 L HA 0.229 4.569 4.340 -0.000 0.000 0.274 4 L C -2.083 174.782 176.870 -0.009 0.000 1.205 4 L CA -0.610 54.225 54.840 -0.008 0.000 0.907 4 L CB -0.225 41.830 42.059 -0.007 0.000 1.153 4 L HN 0.210 nan 8.230 nan 0.000 0.490 5 P HA 0.149 nan 4.420 nan 0.000 0.272 5 P C -1.609 175.683 177.300 -0.014 0.000 1.248 5 P CA -0.210 62.883 63.100 -0.012 0.000 0.799 5 P CB 0.331 32.022 31.700 -0.015 0.000 0.997 6 N N -0.173 118.520 118.700 -0.013 0.000 2.425 6 N HA 0.557 5.297 4.740 -0.000 0.000 0.289 6 N C -1.089 174.412 175.510 -0.013 0.000 1.074 6 N CA -0.842 52.200 53.050 -0.013 0.000 0.905 6 N CB 1.762 40.243 38.487 -0.010 0.000 1.586 6 N HN 0.367 nan 8.380 nan 0.000 0.490 7 I N -1.275 119.285 120.570 -0.018 0.000 3.108 7 I HA 0.763 4.932 4.170 -0.000 0.000 0.312 7 I C -1.423 174.683 176.117 -0.019 0.000 1.095 7 I CA -1.043 60.246 61.300 -0.018 0.000 1.000 7 I CB 2.223 40.210 38.000 -0.022 0.000 1.229 7 I HN 0.219 nan 8.210 nan 0.000 0.454 8 V N 4.251 124.154 119.914 -0.020 0.000 2.628 8 V HA 0.503 4.623 4.120 -0.000 0.000 0.306 8 V C -0.052 176.023 176.094 -0.032 0.000 1.045 8 V CA -0.511 61.775 62.300 -0.023 0.000 0.905 8 V CB 1.724 33.536 31.823 -0.019 0.000 0.997 8 V HN 0.510 nan 8.190 nan 0.000 0.436 9 I N 4.861 125.410 120.570 -0.035 0.000 2.354 9 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 9 I C -1.135 174.950 176.117 -0.053 0.000 0.989 9 I CA -0.620 60.651 61.300 -0.047 0.000 1.188 9 I CB 1.692 39.668 38.000 -0.041 0.000 1.342 9 I HN 0.313 nan 8.210 nan 0.000 0.457 10 L N 6.296 127.473 121.223 -0.075 0.000 2.305 10 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 10 L C 0.184 176.999 176.870 -0.090 0.000 1.013 10 L CA -0.107 54.686 54.840 -0.079 0.000 0.819 10 L CB 1.507 43.510 42.059 -0.094 0.000 1.227 10 L HN 0.663 nan 8.230 nan 0.000 0.417 11 A N 1.591 124.372 122.820 -0.066 0.000 2.325 11 A HA 0.759 5.079 4.320 -0.000 0.000 0.333 11 A C 0.372 177.921 177.584 -0.058 0.000 1.155 11 A CA 0.055 52.055 52.037 -0.061 0.000 0.814 11 A CB 0.964 19.937 19.000 -0.046 0.000 1.206 11 A HN 0.751 nan 8.150 nan 0.000 0.482 12 T N -1.158 113.359 114.554 -0.062 0.000 3.672 12 T HA 0.531 4.881 4.350 -0.000 0.000 0.296 12 T C 0.843 175.488 174.700 -0.091 0.000 0.979 12 T CA 0.983 63.040 62.100 -0.072 0.000 1.013 12 T CB -0.737 68.089 68.868 -0.071 0.000 1.184 12 T HN 2.647 nan 8.240 nan 0.000 0.477 13 G N 0.658 109.420 108.800 -0.063 0.000 2.512 13 G HA2 0.340 4.300 3.960 -0.000 0.000 0.254 13 G HA3 0.340 4.300 3.960 -0.000 0.000 0.254 13 G C 0.464 175.333 174.900 -0.052 0.000 1.199 13 G CA 0.240 45.309 45.100 -0.052 0.000 0.941 13 G HN 2.369 nan 8.290 nan 0.000 0.569 14 G N -3.872 104.903 108.800 -0.041 0.000 2.612 14 G HA2 0.337 4.297 3.960 -0.000 0.000 0.686 14 G HA3 0.337 4.297 3.960 -0.000 0.000 0.686 14 G C 0.529 175.442 174.900 0.021 0.000 1.274 14 G CA 0.581 45.672 45.100 -0.015 0.000 0.849 14 G HN 2.005 nan 8.290 nan 0.000 0.595 15 T N 0.741 115.324 114.554 0.048 0.000 3.219 15 T HA 0.024 4.374 4.350 -0.000 0.000 0.264 15 T C 1.749 176.393 174.700 -0.093 0.000 1.178 15 T CA 1.167 63.269 62.100 0.002 0.000 1.057 15 T CB -0.007 68.890 68.868 0.049 0.000 0.919 15 T HN 0.545 nan 8.240 nan 0.000 0.545 16 I N 0.221 120.764 120.570 -0.045 0.000 4.082 16 I HA 0.417 4.587 4.170 -0.000 0.000 0.337 16 I C 1.368 177.457 176.117 -0.047 0.000 1.352 16 I CA 0.175 61.444 61.300 -0.051 0.000 1.097 16 I CB -0.180 37.807 38.000 -0.021 0.000 1.048 16 I HN 0.144 nan 8.210 nan 0.000 0.393 17 A N -0.001 122.796 122.820 -0.039 0.000 2.571 17 A HA 0.580 4.900 4.320 -0.000 0.000 0.274 17 A C 1.025 178.598 177.584 -0.018 0.000 1.196 17 A CA 0.006 52.027 52.037 -0.026 0.000 0.957 17 A CB -0.314 18.676 19.000 -0.017 0.000 1.150 17 A HN 0.334 nan 8.150 nan 0.000 0.539 18 G N 0.610 109.387 108.800 -0.040 0.000 2.377 18 G HA2 0.475 4.435 3.960 -0.000 0.000 0.299 18 G HA3 0.475 4.435 3.960 -0.000 0.000 0.299 18 G C 0.109 174.988 174.900 -0.035 0.000 1.150 18 G CA 0.467 45.565 45.100 -0.004 0.000 0.847 18 G HN 0.613 nan 8.290 nan 0.000 0.501 19 S N 0.108 115.825 115.700 0.029 0.000 2.664 19 S HA 0.896 5.366 4.470 -0.000 0.000 0.304 19 S C -0.169 174.475 174.600 0.073 0.000 1.099 19 S CA -0.293 57.920 58.200 0.022 0.000 1.003 19 S CB 2.201 65.412 63.200 0.019 0.000 1.092 19 S HN 1.626 nan 8.310 nan 0.000 0.525 20 A N 0.237 123.091 122.820 0.056 0.000 2.515 20 A HA 0.880 5.200 4.320 -0.000 0.000 0.296 20 A C 0.915 178.528 177.584 0.048 0.000 1.094 20 A CA -0.522 51.565 52.037 0.082 0.000 0.718 20 A CB 0.691 19.753 19.000 0.104 0.000 1.307 20 A HN 1.622 nan 8.150 nan 0.000 0.408 21 A N 0.372 123.219 122.820 0.046 0.000 1.917 21 A HA 0.307 4.627 4.320 -0.000 0.000 0.219 21 A C 1.372 178.970 177.584 0.023 0.000 1.182 21 A CA 2.597 54.651 52.037 0.029 0.000 0.633 21 A CB -0.597 18.418 19.000 0.025 0.000 0.819 21 A HN 2.236 nan 8.150 nan 0.000 0.448 22 A N -1.337 121.499 122.820 0.026 0.000 2.464 22 A HA 0.552 4.872 4.320 -0.000 0.000 0.268 22 A C 0.357 177.951 177.584 0.017 0.000 1.244 22 A CA 0.013 52.062 52.037 0.019 0.000 0.871 22 A CB 0.360 19.371 19.000 0.018 0.000 1.400 22 A HN 0.445 nan 8.150 nan 0.000 0.455 23 N N -1.931 116.775 118.700 0.012 0.000 2.205 23 N HA 0.025 4.765 4.740 -0.000 0.000 0.201 23 N C 0.451 175.966 175.510 0.008 0.000 1.128 23 N CA 0.926 53.980 53.050 0.006 0.000 0.867 23 N CB 0.273 38.761 38.487 0.001 0.000 0.996 23 N HN 0.469 nan 8.380 nan 0.000 0.503 24 T N -3.612 110.951 114.554 0.014 0.000 3.174 24 T HA 0.182 4.532 4.350 -0.000 0.000 0.269 24 T C 0.119 174.835 174.700 0.027 0.000 1.017 24 T CA -0.433 61.677 62.100 0.016 0.000 0.899 24 T CB -0.187 68.689 68.868 0.013 0.000 1.077 24 T HN 0.057 nan 8.240 nan 0.000 0.552 25 Q N 1.404 121.226 119.800 0.037 0.000 2.406 25 Q HA 0.284 4.624 4.340 -0.000 0.000 0.242 25 Q C 0.445 176.496 176.000 0.086 0.000 1.036 25 Q CA -0.275 55.566 55.803 0.063 0.000 0.904 25 Q CB 1.199 29.983 28.738 0.077 0.000 1.244 25 Q HN 0.261 nan 8.270 nan 0.000 0.478 26 T N 0.487 115.092 114.554 0.085 0.000 2.851 26 T HA -0.057 4.293 4.350 -0.000 0.000 0.262 26 T C 0.913 175.743 174.700 0.217 0.000 1.043 26 T CA 1.014 63.172 62.100 0.098 0.000 1.140 26 T CB 0.267 69.177 68.868 0.070 0.000 0.872 26 T HN 0.457 nan 8.240 nan 0.000 0.446 27 T N -0.541 114.126 114.554 0.187 0.000 2.950 27 T HA 0.509 4.858 4.350 -0.000 0.000 0.288 27 T C 0.199 174.953 174.700 0.089 0.000 1.035 27 T CA 0.240 62.442 62.100 0.169 0.000 1.028 27 T CB 1.068 69.971 68.868 0.058 0.000 1.109 27 T HN 0.531 nan 8.240 nan 0.000 0.514 28 G N 2.592 111.311 108.800 -0.135 0.000 2.470 28 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.286 28 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.286 28 G C -0.596 174.256 174.900 -0.080 0.000 1.115 28 G CA 0.422 45.430 45.100 -0.154 0.000 1.122 28 G HN 1.181 nan 8.290 nan 0.000 0.522 29 Y N -2.427 117.873 120.300 0.000 0.000 2.605 29 Y HA 0.833 5.383 4.550 -0.000 0.000 0.343 29 Y C -0.004 175.895 175.900 -0.002 0.000 1.036 29 Y CA -2.258 55.842 58.100 -0.000 0.000 1.065 29 Y CB 1.391 39.852 38.460 0.002 0.000 1.288 29 Y HN 0.177 nan 8.280 nan 0.000 0.481 30 K N 1.947 122.463 120.400 0.193 0.000 2.264 30 K HA 0.740 5.060 4.320 -0.000 0.000 0.277 30 K C -0.698 176.015 176.600 0.188 0.000 1.067 30 K CA -0.495 55.861 56.287 0.114 0.000 0.900 30 K CB 0.601 33.138 32.500 0.061 0.000 1.124 30 K HN 0.961 nan 8.250 nan 0.000 0.469 31 A N 2.777 125.709 122.820 0.187 0.000 2.388 31 A HA 0.501 4.821 4.320 -0.000 0.000 0.257 31 A C 0.759 178.384 177.584 0.069 0.000 1.095 31 A CA 0.373 52.511 52.037 0.168 0.000 0.791 31 A CB 0.181 19.288 19.000 0.178 0.000 1.029 31 A HN 1.051 nan 8.150 nan 0.000 0.489 32 G N 0.290 109.115 108.800 0.040 0.000 2.291 32 G HA2 0.156 4.116 3.960 -0.000 0.000 0.271 32 G HA3 0.156 4.116 3.960 -0.000 0.000 0.271 32 G C 0.623 175.530 174.900 0.011 0.000 1.099 32 G CA 0.560 45.666 45.100 0.011 0.000 0.919 32 G HN 1.873 nan 8.290 nan 0.000 0.496 33 A N -1.190 121.640 122.820 0.016 0.000 1.973 33 A HA 0.727 5.046 4.320 -0.000 0.000 0.210 33 A C 1.021 178.607 177.584 0.003 0.000 1.200 33 A CA 1.023 53.068 52.037 0.013 0.000 0.707 33 A CB 0.239 19.253 19.000 0.022 0.000 0.862 33 A HN 0.701 nan 8.150 nan 0.000 0.461 34 L N -0.712 120.510 121.223 -0.002 0.000 2.352 34 L HA 0.657 4.997 4.340 -0.000 0.000 0.269 34 L C 0.663 177.526 176.870 -0.011 0.000 1.034 34 L CA -0.045 54.791 54.840 -0.007 0.000 0.806 34 L CB 1.125 43.178 42.059 -0.010 0.000 1.244 34 L HN 0.187 nan 8.230 nan 0.000 0.447 35 G N -0.669 108.125 108.800 -0.011 0.000 2.432 35 G HA2 0.448 4.407 3.960 -0.000 0.000 0.331 35 G HA3 0.448 4.407 3.960 -0.000 0.000 0.331 35 G C 0.779 175.670 174.900 -0.015 0.000 1.170 35 G CA -0.148 44.944 45.100 -0.014 0.000 0.943 35 G HN 0.578 nan 8.290 nan 0.000 0.483 36 V N 0.884 120.787 119.914 -0.019 0.000 2.313 36 V HA -0.289 3.831 4.120 -0.000 0.000 0.261 36 V C 2.493 178.578 176.094 -0.015 0.000 1.096 36 V CA 3.247 65.535 62.300 -0.019 0.000 1.090 36 V CB -0.354 31.455 31.823 -0.023 0.000 0.683 36 V HN 0.781 nan 8.190 nan 0.000 0.452 37 E N 0.173 120.365 120.200 -0.012 0.000 2.055 37 E HA -0.250 4.100 4.350 -0.000 0.000 0.209 37 E C 2.237 178.832 176.600 -0.008 0.000 1.036 37 E CA 2.444 58.838 56.400 -0.009 0.000 0.849 37 E CB -1.425 28.270 29.700 -0.008 0.000 0.767 37 E HN 0.757 nan 8.360 nan 0.000 0.461 38 T N 2.077 116.626 114.554 -0.008 0.000 2.684 38 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 38 T C 2.005 176.701 174.700 -0.006 0.000 1.036 38 T CA 1.256 63.352 62.100 -0.007 0.000 1.148 38 T CB -0.348 68.515 68.868 -0.008 0.000 0.863 38 T HN -0.034 nan 8.240 nan 0.000 0.436 39 L N 0.317 121.535 121.223 -0.008 0.000 2.081 39 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 39 L C 2.217 179.086 176.870 -0.001 0.000 1.080 39 L CA 1.462 56.298 54.840 -0.007 0.000 0.754 39 L CB -0.815 41.237 42.059 -0.011 0.000 0.893 39 L HN 0.308 nan 8.230 nan 0.000 0.433 40 I N -1.723 118.846 120.570 -0.002 0.000 2.406 40 I HA -0.186 3.984 4.170 -0.000 0.000 0.249 40 I C 2.335 178.456 176.117 0.007 0.000 1.122 40 I CA 0.582 61.884 61.300 0.003 0.000 1.431 40 I CB -0.295 37.704 38.000 -0.001 0.000 1.087 40 I HN 0.254 nan 8.210 nan 0.000 0.424 41 Q N 0.481 120.283 119.800 0.003 0.000 2.291 41 Q HA -0.079 4.261 4.340 -0.000 0.000 0.205 41 Q C 2.356 178.359 176.000 0.004 0.000 0.970 41 Q CA 1.428 57.233 55.803 0.003 0.000 0.876 41 Q CB -0.214 28.523 28.738 -0.000 0.000 0.935 41 Q HN 0.576 nan 8.270 nan 0.000 0.455 42 A N 0.109 122.931 122.820 0.003 0.000 1.970 42 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 42 A C 1.102 178.690 177.584 0.007 0.000 1.170 42 A CA 0.532 52.570 52.037 0.002 0.000 0.645 42 A CB 0.441 19.441 19.000 -0.002 0.000 0.816 42 A HN 0.110 nan 8.150 nan 0.000 0.447 43 V N 1.629 121.554 119.914 0.018 0.000 2.266 43 V HA 0.219 4.339 4.120 -0.000 0.000 0.271 43 V C -1.863 174.257 176.094 0.043 0.000 1.032 43 V CA -0.961 61.360 62.300 0.033 0.000 0.806 43 V CB 1.299 33.161 31.823 0.065 0.000 1.052 43 V HN 0.318 nan 8.190 nan 0.000 0.449 44 P HA -0.005 nan 4.420 nan 0.000 0.242 44 P C 0.702 178.032 177.300 0.051 0.000 1.197 44 P CA 0.604 63.723 63.100 0.031 0.000 0.765 44 P CB 0.722 32.431 31.700 0.016 0.000 0.936 45 E N 0.082 120.331 120.200 0.083 0.000 2.158 45 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 45 E C 2.126 178.831 176.600 0.176 0.000 0.982 45 E CA 0.517 57.003 56.400 0.144 0.000 0.823 45 E CB -0.990 28.816 29.700 0.177 0.000 0.766 45 E HN 0.227 nan 8.360 nan 0.000 0.468 46 L N 1.359 122.670 121.223 0.146 0.000 2.051 46 L HA -0.274 4.066 4.340 -0.000 0.000 0.214 46 L C 2.273 179.154 176.870 0.019 0.000 1.076 46 L CA 1.861 56.735 54.840 0.057 0.000 0.758 46 L CB -0.874 41.206 42.059 0.036 0.000 0.890 46 L HN 0.244 nan 8.230 nan 0.000 0.433 47 K N 0.113 120.530 120.400 0.029 0.000 2.442 47 K HA -0.146 4.174 4.320 -0.000 0.000 0.199 47 K C 1.574 178.182 176.600 0.014 0.000 1.044 47 K CA 1.669 57.965 56.287 0.015 0.000 0.941 47 K CB -0.556 31.954 32.500 0.017 0.000 0.759 47 K HN 0.418 nan 8.250 nan 0.000 0.472 48 T N -1.923 112.649 114.554 0.029 0.000 3.107 48 T HA 0.216 4.566 4.350 -0.000 0.000 0.249 48 T C 1.418 176.121 174.700 0.006 0.000 1.096 48 T CA -0.245 61.871 62.100 0.027 0.000 1.012 48 T CB 0.021 68.921 68.868 0.054 0.000 0.977 48 T HN 0.220 nan 8.240 nan 0.000 0.527 49 L N -0.084 121.126 121.223 -0.023 0.000 2.642 49 L HA 0.714 5.054 4.340 -0.000 0.000 0.233 49 L C 0.985 177.823 176.870 -0.053 0.000 1.077 49 L CA 0.028 54.830 54.840 -0.063 0.000 0.879 49 L CB 0.267 42.233 42.059 -0.155 0.000 1.151 49 L HN 0.483 nan 8.230 nan 0.000 0.495 50 A N -0.285 122.512 122.820 -0.037 0.000 2.415 50 A HA 0.357 4.677 4.320 -0.000 0.000 0.294 50 A C -1.567 176.005 177.584 -0.021 0.000 1.019 50 A CA -0.688 51.331 52.037 -0.030 0.000 0.603 50 A CB 0.403 19.379 19.000 -0.039 0.000 1.382 50 A HN 0.129 nan 8.150 nan 0.000 0.483 51 N N 0.444 119.133 118.700 -0.017 0.000 2.500 51 N HA 0.522 5.262 4.740 -0.000 0.000 0.236 51 N C -0.622 174.879 175.510 -0.015 0.000 1.022 51 N CA -0.163 52.879 53.050 -0.013 0.000 0.935 51 N CB 0.661 39.142 38.487 -0.010 0.000 1.147 51 N HN 0.540 nan 8.380 nan 0.000 0.512 52 I N 1.594 122.155 120.570 -0.015 0.000 2.764 52 I HA 0.306 4.476 4.170 -0.000 0.000 0.294 52 I C 0.385 176.493 176.117 -0.014 0.000 1.045 52 I CA -0.216 61.074 61.300 -0.017 0.000 1.340 52 I CB 0.793 38.783 38.000 -0.017 0.000 1.436 52 I HN 0.272 nan 8.210 nan 0.000 0.567 53 K N 1.907 122.297 120.400 -0.016 0.000 2.572 53 K HA 0.578 4.898 4.320 -0.000 0.000 0.263 53 K C -0.960 175.629 176.600 -0.019 0.000 0.932 53 K CA -0.715 55.563 56.287 -0.015 0.000 0.838 53 K CB 2.411 34.904 32.500 -0.013 0.000 1.366 53 K HN 0.835 nan 8.250 nan 0.000 0.425 54 G N 0.943 109.732 108.800 -0.018 0.000 2.605 54 G HA2 0.640 4.600 3.960 -0.000 0.000 0.296 54 G HA3 0.640 4.600 3.960 -0.000 0.000 0.296 54 G C -1.392 173.495 174.900 -0.021 0.000 1.304 54 G CA -0.437 44.650 45.100 -0.022 0.000 0.941 54 G HN 0.468 nan 8.290 nan 0.000 0.475 55 E N 0.032 120.217 120.200 -0.026 0.000 2.432 55 E HA 0.111 4.461 4.350 -0.000 0.000 0.272 55 E C -1.080 175.503 176.600 -0.027 0.000 0.937 55 E CA -0.591 55.795 56.400 -0.024 0.000 0.812 55 E CB 2.128 31.815 29.700 -0.023 0.000 1.377 55 E HN 0.361 nan 8.360 nan 0.000 0.399 56 Q N 3.027 122.813 119.800 -0.024 0.000 2.580 56 Q HA 0.036 4.376 4.340 -0.000 0.000 0.232 56 Q C 0.552 176.536 176.000 -0.025 0.000 1.326 56 Q CA 0.260 56.047 55.803 -0.026 0.000 0.887 56 Q CB -0.003 28.723 28.738 -0.021 0.000 1.617 56 Q HN 0.494 nan 8.270 nan 0.000 0.554 57 V N 1.461 121.357 119.914 -0.030 0.000 2.343 57 V HA -0.065 4.055 4.120 -0.000 0.000 0.247 57 V C 0.846 176.923 176.094 -0.028 0.000 1.051 57 V CA 1.700 63.983 62.300 -0.028 0.000 1.036 57 V CB -0.707 31.096 31.823 -0.033 0.000 0.654 57 V HN 0.737 nan 8.190 nan 0.000 0.451 58 A N -1.610 121.190 122.820 -0.033 0.000 2.588 58 A HA 0.742 5.062 4.320 -0.000 0.000 0.290 58 A C -0.389 177.174 177.584 -0.036 0.000 1.136 58 A CA 0.211 52.228 52.037 -0.034 0.000 0.681 58 A CB 1.754 20.730 19.000 -0.039 0.000 1.282 58 A HN 0.026 nan 8.150 nan 0.000 0.421 59 S N 0.424 116.105 115.700 -0.033 0.000 2.440 59 S HA 0.543 5.013 4.470 -0.000 0.000 0.142 59 S C -0.385 174.198 174.600 -0.028 0.000 1.578 59 S CA -0.051 58.131 58.200 -0.029 0.000 1.260 59 S CB -1.077 62.111 63.200 -0.020 0.000 1.407 59 S HN 1.181 nan 8.310 nan 0.000 0.392 60 I N -0.817 119.728 120.570 -0.041 0.000 3.660 60 I HA 1.001 5.171 4.170 -0.000 0.000 0.287 60 I C 0.196 176.287 176.117 -0.043 0.000 1.142 60 I CA -1.566 59.711 61.300 -0.038 0.000 1.121 60 I CB 1.133 39.107 38.000 -0.043 0.000 1.373 60 I HN 0.339 nan 8.210 nan 0.000 0.473 61 G N 0.020 108.797 108.800 -0.039 0.000 2.470 61 G HA2 0.389 4.349 3.960 -0.000 0.000 0.320 61 G HA3 0.389 4.349 3.960 -0.000 0.000 0.320 61 G C 0.306 175.172 174.900 -0.055 0.000 1.245 61 G CA 0.141 45.224 45.100 -0.029 0.000 0.935 61 G HN 0.800 nan 8.290 nan 0.000 0.476 62 S N 1.085 116.738 115.700 -0.079 0.000 2.451 62 S HA -0.298 4.172 4.470 -0.000 0.000 0.272 62 S C 2.227 176.820 174.600 -0.011 0.000 1.136 62 S CA 2.663 60.812 58.200 -0.086 0.000 1.209 62 S CB -0.190 63.029 63.200 0.031 0.000 1.130 62 S HN 0.825 nan 8.310 nan 0.000 0.440 63 E N 0.564 120.772 120.200 0.013 0.000 2.515 63 E HA -0.069 4.281 4.350 -0.000 0.000 0.201 63 E C 0.744 177.347 176.600 0.005 0.000 1.071 63 E CA 0.775 57.186 56.400 0.019 0.000 0.880 63 E CB -0.680 29.029 29.700 0.014 0.000 0.828 63 E HN 0.582 nan 8.360 nan 0.000 0.540 64 N N 0.357 119.051 118.700 -0.010 0.000 2.204 64 N HA 0.093 4.833 4.740 -0.000 0.000 0.219 64 N C -0.045 175.457 175.510 -0.014 0.000 1.151 64 N CA -0.276 52.767 53.050 -0.012 0.000 0.867 64 N CB 0.161 38.637 38.487 -0.018 0.000 1.043 64 N HN 0.179 nan 8.380 nan 0.000 0.516 65 M N 1.650 121.244 119.600 -0.010 0.000 2.248 65 M HA 0.060 4.540 4.480 -0.000 0.000 0.337 65 M C 0.081 176.382 176.300 0.002 0.000 1.121 65 M CA 0.353 55.651 55.300 -0.004 0.000 1.155 65 M CB 0.440 33.063 32.600 0.038 0.000 1.514 65 M HN 0.150 nan 8.290 nan 0.000 0.452 66 T N 0.472 115.018 114.554 -0.013 0.000 2.909 66 T HA 0.430 4.780 4.350 -0.000 0.000 0.299 66 T C 0.770 175.444 174.700 -0.044 0.000 1.073 66 T CA -0.338 61.752 62.100 -0.017 0.000 0.999 66 T CB 1.118 69.979 68.868 -0.012 0.000 1.098 66 T HN 0.768 nan 8.240 nan 0.000 0.477 67 S N 1.292 116.970 115.700 -0.037 0.000 2.413 67 S HA -0.270 4.200 4.470 -0.000 0.000 0.237 67 S C 1.233 175.794 174.600 -0.066 0.000 1.044 67 S CA 1.735 59.899 58.200 -0.059 0.000 1.024 67 S CB -0.854 62.351 63.200 0.008 0.000 0.829 67 S HN 0.774 nan 8.310 nan 0.000 0.475 68 D N 1.760 122.139 120.400 -0.034 0.000 2.087 68 D HA -0.093 4.547 4.640 -0.000 0.000 0.192 68 D C 2.262 178.533 176.300 -0.048 0.000 0.993 68 D CA 1.800 55.785 54.000 -0.026 0.000 0.828 68 D CB -0.666 40.125 40.800 -0.015 0.000 0.968 68 D HN 0.424 nan 8.370 nan 0.000 0.448 69 V N 1.613 121.494 119.914 -0.055 0.000 2.392 69 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 69 V C 2.725 178.756 176.094 -0.105 0.000 1.059 69 V CA 1.151 63.415 62.300 -0.060 0.000 1.051 69 V CB -0.612 31.184 31.823 -0.045 0.000 0.658 69 V HN 0.186 nan 8.190 nan 0.000 0.455 70 L N -0.988 120.117 121.223 -0.195 0.000 1.976 70 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 70 L C 2.527 179.185 176.870 -0.355 0.000 1.071 70 L CA 1.406 56.002 54.840 -0.408 0.000 0.746 70 L CB -0.612 40.951 42.059 -0.827 0.000 0.890 70 L HN 0.314 nan 8.230 nan 0.000 0.432 71 L N -0.271 120.815 121.223 -0.229 0.000 2.051 71 L HA -0.254 4.086 4.340 -0.000 0.000 0.214 71 L C 2.508 179.386 176.870 0.013 0.000 1.076 71 L CA 2.127 56.965 54.840 -0.003 0.000 0.758 71 L CB -0.887 41.200 42.059 0.047 0.000 0.890 71 L HN 0.246 nan 8.230 nan 0.000 0.433 72 T N -0.602 113.940 114.554 -0.020 0.000 2.614 72 T HA -0.201 4.149 4.350 -0.000 0.000 0.263 72 T C 1.785 176.486 174.700 0.001 0.000 1.055 72 T CA 1.447 63.545 62.100 -0.005 0.000 1.162 72 T CB -0.571 68.288 68.868 -0.015 0.000 0.863 72 T HN 0.247 nan 8.240 nan 0.000 0.414 73 L N 2.180 123.391 121.223 -0.020 0.000 2.064 73 L HA -0.198 4.142 4.340 -0.000 0.000 0.216 73 L C 2.506 179.395 176.870 0.031 0.000 1.077 73 L CA 2.451 57.287 54.840 -0.008 0.000 0.766 73 L CB -1.385 40.659 42.059 -0.024 0.000 0.890 73 L HN 0.425 nan 8.230 nan 0.000 0.435 74 S N -1.336 114.402 115.700 0.064 0.000 2.368 74 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 74 S C 1.907 176.562 174.600 0.092 0.000 1.029 74 S CA 1.114 59.392 58.200 0.131 0.000 0.988 74 S CB -0.510 62.848 63.200 0.263 0.000 0.838 74 S HN 0.533 nan 8.310 nan 0.000 0.462 75 K N 1.075 121.519 120.400 0.073 0.000 2.026 75 K HA -0.020 4.299 4.320 -0.000 0.000 0.208 75 K C 2.462 179.083 176.600 0.036 0.000 1.048 75 K CA 1.421 57.739 56.287 0.052 0.000 0.929 75 K CB -0.224 32.302 32.500 0.043 0.000 0.713 75 K HN 0.186 nan 8.250 nan 0.000 0.439 76 R N 1.502 122.018 120.500 0.026 0.000 2.193 76 R HA -0.108 4.232 4.340 -0.000 0.000 0.229 76 R C 1.905 178.215 176.300 0.017 0.000 1.110 76 R CA 1.333 57.442 56.100 0.015 0.000 0.988 76 R CB -0.462 29.841 30.300 0.005 0.000 0.871 76 R HN 0.265 nan 8.270 nan 0.000 0.458 77 V N -2.033 117.897 119.914 0.028 0.000 2.599 77 V HA 0.039 4.159 4.120 -0.000 0.000 0.245 77 V C 1.713 177.828 176.094 0.035 0.000 1.046 77 V CA 1.116 63.434 62.300 0.029 0.000 1.065 77 V CB -0.465 31.384 31.823 0.043 0.000 0.703 77 V HN 0.156 nan 8.190 nan 0.000 0.464 78 N N 2.414 121.140 118.700 0.043 0.000 2.007 78 N HA -0.205 4.535 4.740 -0.000 0.000 0.197 78 N C 1.456 176.983 175.510 0.027 0.000 1.050 78 N CA 2.428 55.501 53.050 0.039 0.000 0.856 78 N CB -0.466 38.046 38.487 0.042 0.000 1.050 78 N HN 0.909 nan 8.380 nan 0.000 0.423 79 E N 0.597 120.811 120.200 0.023 0.000 2.322 79 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 79 E C 0.815 177.422 176.600 0.013 0.000 1.198 79 E CA 0.238 56.648 56.400 0.017 0.000 1.132 79 E CB -0.121 29.588 29.700 0.015 0.000 1.213 79 E HN 0.220 nan 8.360 nan 0.000 0.450 80 L N -1.146 120.085 121.223 0.014 0.000 3.076 80 L HA 0.335 4.675 4.340 -0.000 0.000 0.271 80 L C 0.670 177.546 176.870 0.010 0.000 1.152 80 L CA 0.414 55.260 54.840 0.009 0.000 0.996 80 L CB 0.390 42.452 42.059 0.006 0.000 1.453 80 L HN 0.231 nan 8.230 nan 0.000 0.571 81 L N -0.143 121.089 121.223 0.015 0.000 2.554 81 L HA 0.382 4.722 4.340 -0.000 0.000 0.225 81 L C 2.327 179.206 176.870 0.014 0.000 1.104 81 L CA 1.224 56.073 54.840 0.016 0.000 0.866 81 L CB -0.592 41.481 42.059 0.025 0.000 1.047 81 L HN 0.222 nan 8.230 nan 0.000 0.468 82 A N -0.547 122.281 122.820 0.013 0.000 2.067 82 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 82 A C 1.500 179.088 177.584 0.007 0.000 1.156 82 A CA 0.341 52.384 52.037 0.010 0.000 0.683 82 A CB -0.266 18.740 19.000 0.010 0.000 0.808 82 A HN 0.257 nan 8.150 nan 0.000 0.455 83 R N -0.707 119.797 120.500 0.007 0.000 2.726 83 R HA 0.249 4.589 4.340 -0.000 0.000 0.272 83 R C 1.235 177.537 176.300 0.004 0.000 1.097 83 R CA 0.511 56.613 56.100 0.004 0.000 1.198 83 R CB 0.252 30.554 30.300 0.003 0.000 1.114 83 R HN 0.291 nan 8.270 nan 0.000 0.550 84 S N -0.017 115.685 115.700 0.002 0.000 2.502 84 S HA -0.044 4.426 4.470 -0.000 0.000 0.215 84 S C 0.769 175.370 174.600 0.001 0.000 1.009 84 S CA 0.412 58.613 58.200 0.001 0.000 0.908 84 S CB 0.178 63.379 63.200 0.001 0.000 0.801 84 S HN 0.691 nan 8.310 nan 0.000 0.505 85 D N 0.989 121.389 120.400 0.000 0.000 2.339 85 D HA 0.113 4.753 4.640 -0.000 0.000 0.217 85 D C 0.062 176.361 176.300 -0.002 0.000 1.050 85 D CA 0.089 54.089 54.000 -0.001 0.000 0.856 85 D CB 0.113 40.912 40.800 -0.002 0.000 0.922 85 D HN 0.253 nan 8.370 nan 0.000 0.518 86 V N 1.530 121.444 119.914 -0.000 0.000 2.407 86 V HA 0.158 4.278 4.120 -0.000 0.000 0.291 86 V C -0.008 176.087 176.094 0.002 0.000 1.018 86 V CA -0.631 61.669 62.300 -0.000 0.000 0.842 86 V CB 2.040 33.863 31.823 0.001 0.000 0.996 86 V HN -0.164 nan 8.190 nan 0.000 0.426 87 D N 3.085 123.485 120.400 0.000 0.000 2.338 87 D HA 0.285 4.925 4.640 -0.000 0.000 0.208 87 D C 0.864 177.167 176.300 0.006 0.000 0.997 87 D CA 1.158 55.159 54.000 0.003 0.000 0.880 87 D CB 1.231 42.031 40.800 -0.000 0.000 0.980 87 D HN 0.718 nan 8.370 nan 0.000 0.509 88 G N -0.563 108.239 108.800 0.004 0.000 2.646 88 G HA2 0.481 4.441 3.960 -0.000 0.000 0.291 88 G HA3 0.481 4.441 3.960 -0.000 0.000 0.291 88 G C -2.014 172.886 174.900 0.001 0.000 1.445 88 G CA -0.443 44.661 45.100 0.008 0.000 0.814 88 G HN -0.011 nan 8.290 nan 0.000 0.495 89 V N 0.257 120.174 119.914 0.005 0.000 2.733 89 V HA 0.703 4.823 4.120 -0.000 0.000 0.306 89 V C -0.851 175.230 176.094 -0.021 0.000 1.084 89 V CA -0.529 61.764 62.300 -0.012 0.000 0.905 89 V CB 1.806 33.623 31.823 -0.010 0.000 1.010 89 V HN 0.743 nan 8.190 nan 0.000 0.424 90 V N 7.487 127.373 119.914 -0.046 0.000 2.612 90 V HA 0.618 4.738 4.120 -0.000 0.000 0.301 90 V C -0.187 175.826 176.094 -0.135 0.000 1.046 90 V CA -0.470 61.790 62.300 -0.067 0.000 0.946 90 V CB 1.910 33.702 31.823 -0.053 0.000 1.003 90 V HN 0.732 nan 8.190 nan 0.000 0.459 91 I N 2.698 123.132 120.570 -0.228 0.000 2.582 91 I HA 0.451 4.620 4.170 -0.000 0.000 0.292 91 I C -0.075 175.878 176.117 -0.273 0.000 1.066 91 I CA -0.465 60.622 61.300 -0.356 0.000 1.053 91 I CB 2.615 40.137 38.000 -0.798 0.000 1.241 91 I HN 0.703 nan 8.210 nan 0.000 0.421 92 T N 1.455 115.910 114.554 -0.165 0.000 2.829 92 T HA 0.550 4.900 4.350 -0.000 0.000 0.282 92 T C -0.647 174.060 174.700 0.012 0.000 0.990 92 T CA -0.518 61.543 62.100 -0.064 0.000 1.028 92 T CB 1.591 70.431 68.868 -0.046 0.000 0.951 92 T HN 0.629 nan 8.240 nan 0.000 0.460 93 H N 0.470 119.510 119.070 -0.049 0.000 3.014 93 H HA 0.479 5.035 4.556 -0.000 0.000 0.337 93 H C 0.154 175.514 175.328 0.052 0.000 1.320 93 H CA -0.352 55.703 56.048 0.011 0.000 1.128 93 H CB 1.776 31.583 29.762 0.076 0.000 1.862 93 H HN 1.037 nan 8.280 nan 0.000 0.536 94 G N -0.338 108.453 108.800 -0.014 0.000 2.634 94 G HA2 0.228 4.188 3.960 -0.000 0.000 0.255 94 G HA3 0.228 4.188 3.960 -0.000 0.000 0.255 94 G C 0.970 176.071 174.900 0.335 0.000 1.205 94 G CA 0.322 45.491 45.100 0.116 0.000 0.884 94 G HN 0.626 nan 8.290 nan 0.000 0.549 95 T N -3.039 111.686 114.554 0.285 0.000 3.022 95 T HA 0.062 4.412 4.350 -0.000 0.000 0.250 95 T C 1.195 176.098 174.700 0.337 0.000 1.060 95 T CA 0.830 63.176 62.100 0.410 0.000 1.013 95 T CB 0.157 69.313 68.868 0.479 0.000 0.982 95 T HN 0.393 nan 8.240 nan 0.000 0.508 96 D N 2.640 123.175 120.400 0.226 0.000 2.311 96 D HA -0.064 4.576 4.640 -0.000 0.000 0.212 96 D C 1.170 177.566 176.300 0.160 0.000 0.972 96 D CA 1.746 55.837 54.000 0.152 0.000 0.887 96 D CB 0.017 40.880 40.800 0.105 0.000 0.915 96 D HN 0.724 nan 8.370 nan 0.000 0.497 97 T N -2.264 112.433 114.554 0.238 0.000 3.641 97 T HA 0.106 4.456 4.350 -0.000 0.000 0.313 97 T C 0.913 175.756 174.700 0.238 0.000 0.952 97 T CA -0.413 61.819 62.100 0.221 0.000 1.004 97 T CB -0.506 68.487 68.868 0.209 0.000 1.209 97 T HN -0.134 nan 8.240 nan 0.000 0.493 98 L N 1.689 123.074 121.223 0.270 0.000 2.622 98 L HA 0.274 4.614 4.340 -0.000 0.000 0.233 98 L C 0.964 177.904 176.870 0.117 0.000 1.156 98 L CA 1.111 56.039 54.840 0.147 0.000 0.866 98 L CB -0.585 41.606 42.059 0.221 0.000 0.980 98 L HN 0.157 nan 8.230 nan 0.000 0.448 99 D N -0.753 119.737 120.400 0.150 0.000 2.194 99 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 99 D C 1.842 178.179 176.300 0.063 0.000 0.964 99 D CA 1.024 55.086 54.000 0.103 0.000 0.846 99 D CB 0.286 41.136 40.800 0.085 0.000 0.962 99 D HN 0.439 nan 8.370 nan 0.000 0.490 100 E N -0.313 119.931 120.200 0.074 0.000 2.201 100 E HA 0.114 4.464 4.350 -0.000 0.000 0.193 100 E C 2.003 178.647 176.600 0.074 0.000 0.957 100 E CA 0.288 56.746 56.400 0.097 0.000 0.858 100 E CB 0.199 29.963 29.700 0.107 0.000 0.816 100 E HN -0.067 nan 8.360 nan 0.000 0.475 101 S N 1.286 116.973 115.700 -0.022 0.000 2.345 101 S HA -0.059 4.411 4.470 -0.000 0.000 0.220 101 S C -0.870 173.621 174.600 -0.182 0.000 1.031 101 S CA 1.244 59.409 58.200 -0.059 0.000 0.996 101 S CB -0.920 62.196 63.200 -0.139 0.000 0.882 101 S HN 0.120 nan 8.310 nan 0.000 0.445 102 P HA -0.102 nan 4.420 nan 0.000 0.216 102 P C 1.170 178.315 177.300 -0.258 0.000 1.153 102 P CA 0.899 63.482 63.100 -0.861 0.000 0.848 102 P CB -0.062 31.125 31.700 -0.855 0.000 0.787 103 Y N -0.826 119.344 120.300 -0.217 0.000 2.274 103 Y HA -0.176 4.374 4.550 0.000 0.000 0.290 103 Y C 2.123 177.987 175.900 -0.060 0.000 1.145 103 Y CA 0.880 58.901 58.100 -0.131 0.000 1.203 103 Y CB -1.098 37.295 38.460 -0.112 0.000 0.984 103 Y HN -0.146 nan 8.280 nan 0.000 0.533 104 F N -0.225 119.596 119.950 -0.215 0.000 2.075 104 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 104 F C 1.873 177.543 175.800 -0.217 0.000 1.113 104 F CA 1.716 59.565 58.000 -0.252 0.000 1.218 104 F CB -0.731 38.202 39.000 -0.111 0.000 0.984 104 F HN 0.014 nan 8.300 nan 0.000 0.472 105 L N 0.693 122.065 121.223 0.247 0.000 2.131 105 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 105 L C 2.051 178.927 176.870 0.010 0.000 1.092 105 L CA 1.692 56.638 54.840 0.176 0.000 0.759 105 L CB -1.421 40.781 42.059 0.238 0.000 0.903 105 L HN 0.219 nan 8.230 nan 0.000 0.435 106 N N -0.632 118.027 118.700 -0.068 0.000 2.430 106 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 106 N C 1.468 176.936 175.510 -0.070 0.000 1.032 106 N CA 1.119 54.137 53.050 -0.052 0.000 0.893 106 N CB 0.016 38.474 38.487 -0.048 0.000 0.957 106 N HN 0.346 nan 8.380 nan 0.000 0.442 107 L N -1.737 119.347 121.223 -0.231 0.000 2.556 107 L HA 0.169 4.509 4.340 -0.000 0.000 0.226 107 L C 1.173 177.971 176.870 -0.119 0.000 1.089 107 L CA 0.944 55.654 54.840 -0.217 0.000 0.864 107 L CB 0.035 41.748 42.059 -0.577 0.000 1.067 107 L HN 0.273 nan 8.230 nan 0.000 0.477 108 T N -4.116 110.357 114.554 -0.134 0.000 3.040 108 T HA 0.245 4.595 4.350 -0.000 0.000 0.266 108 T C 0.359 175.075 174.700 0.027 0.000 1.005 108 T CA -0.133 61.933 62.100 -0.057 0.000 0.906 108 T CB 0.248 69.049 68.868 -0.111 0.000 1.082 108 T HN -0.124 nan 8.240 nan 0.000 0.531 109 V N 2.848 122.790 119.914 0.046 0.000 2.432 109 V HA 0.395 4.515 4.120 -0.000 0.000 0.275 109 V C -0.078 176.044 176.094 0.047 0.000 1.043 109 V CA -0.688 61.650 62.300 0.062 0.000 0.925 109 V CB 1.308 33.181 31.823 0.085 0.000 0.985 109 V HN 0.246 nan 8.190 nan 0.000 0.466 110 K N 3.792 124.214 120.400 0.037 0.000 2.457 110 K HA 0.495 4.815 4.320 -0.000 0.000 0.226 110 K C -0.343 176.268 176.600 0.019 0.000 1.114 110 K CA 0.078 56.378 56.287 0.022 0.000 1.089 110 K CB 0.934 33.444 32.500 0.016 0.000 1.739 110 K HN 0.611 nan 8.250 nan 0.000 0.473 111 S N 0.887 116.600 115.700 0.023 0.000 2.565 111 S HA 0.143 4.612 4.470 -0.000 0.000 0.274 111 S C -0.604 174.013 174.600 0.028 0.000 1.144 111 S CA -0.665 57.548 58.200 0.022 0.000 0.849 111 S CB 0.939 64.156 63.200 0.028 0.000 1.103 111 S HN 0.472 nan 8.310 nan 0.000 0.455 112 D N 1.817 122.228 120.400 0.019 0.000 2.339 112 D HA 0.122 4.762 4.640 -0.000 0.000 0.217 112 D C 0.048 176.367 176.300 0.032 0.000 1.050 112 D CA -0.068 53.947 54.000 0.025 0.000 0.856 112 D CB 0.049 40.854 40.800 0.008 0.000 0.922 112 D HN 0.389 nan 8.370 nan 0.000 0.518 113 K N 1.367 121.786 120.400 0.031 0.000 2.237 113 K HA 0.309 4.629 4.320 -0.000 0.000 0.270 113 K C -2.494 174.133 176.600 0.045 0.000 1.015 113 K CA -1.646 54.660 56.287 0.031 0.000 0.949 113 K CB 0.400 32.915 32.500 0.025 0.000 0.976 113 K HN -0.098 nan 8.250 nan 0.000 0.472 114 P HA -0.064 nan 4.420 nan 0.000 0.263 114 P C -1.065 176.274 177.300 0.064 0.000 1.195 114 P CA -0.017 63.117 63.100 0.056 0.000 0.762 114 P CB 0.521 32.251 31.700 0.049 0.000 0.799 115 V N 6.075 126.043 119.914 0.091 0.000 2.357 115 V HA 0.317 4.436 4.120 -0.000 0.000 0.281 115 V C -0.828 175.373 176.094 0.178 0.000 1.015 115 V CA -0.633 61.741 62.300 0.123 0.000 0.827 115 V CB 1.329 33.243 31.823 0.152 0.000 1.018 115 V HN 0.118 nan 8.190 nan 0.000 0.432 116 V N 7.538 127.538 119.914 0.143 0.000 2.435 116 V HA 0.562 4.682 4.120 -0.000 0.000 0.290 116 V C -0.348 175.859 176.094 0.188 0.000 1.030 116 V CA -0.516 61.885 62.300 0.168 0.000 0.881 116 V CB 1.521 33.390 31.823 0.078 0.000 0.983 116 V HN 0.709 nan 8.190 nan 0.000 0.445 117 F N 3.529 123.458 119.950 -0.034 0.000 2.421 117 F HA 0.735 5.261 4.527 -0.000 0.000 0.337 117 F C 0.187 175.946 175.800 -0.068 0.000 1.105 117 F CA -0.418 57.551 58.000 -0.051 0.000 1.049 117 F CB 1.866 40.815 39.000 -0.084 0.000 1.139 117 F HN 0.289 nan 8.300 nan 0.000 0.479 118 V N 2.267 122.217 119.914 0.060 0.000 3.114 118 V HA 0.964 5.084 4.120 -0.000 0.000 0.308 118 V C -1.108 174.992 176.094 0.009 0.000 1.168 118 V CA -0.319 61.986 62.300 0.009 0.000 1.015 118 V CB 1.933 33.751 31.823 -0.009 0.000 1.050 118 V HN 1.038 nan 8.190 nan 0.000 0.433 119 A N 3.072 125.884 122.820 -0.014 0.000 2.588 119 A HA 1.085 5.405 4.320 -0.000 0.000 0.309 119 A C -0.995 176.592 177.584 0.006 0.000 1.173 119 A CA -0.140 51.903 52.037 0.010 0.000 0.631 119 A CB 1.153 20.176 19.000 0.038 0.000 1.364 119 A HN 2.397 nan 8.150 nan 0.000 0.526 120 A N -1.340 121.497 122.820 0.029 0.000 2.604 120 A HA 0.610 4.930 4.320 -0.000 0.000 0.295 120 A C -0.152 177.460 177.584 0.046 0.000 1.067 120 A CA -0.335 51.717 52.037 0.025 0.000 0.683 120 A CB 0.819 19.813 19.000 -0.010 0.000 1.281 120 A HN 0.744 nan 8.150 nan 0.000 0.407 121 M N 0.264 119.897 119.600 0.054 0.000 2.501 121 M HA 0.091 4.570 4.480 -0.000 0.000 0.261 121 M C 0.910 177.211 176.300 0.001 0.000 1.129 121 M CA 1.057 56.396 55.300 0.064 0.000 1.126 121 M CB -0.706 31.948 32.600 0.091 0.000 1.359 121 M HN 0.785 nan 8.290 nan 0.000 0.471 122 R N 0.172 120.644 120.500 -0.047 0.000 2.670 122 R HA 0.624 4.964 4.340 -0.000 0.000 0.289 122 R C -2.896 173.286 176.300 -0.197 0.000 0.965 122 R CA -1.852 54.184 56.100 -0.108 0.000 0.899 122 R CB 0.105 30.378 30.300 -0.046 0.000 1.173 122 R HN -0.181 nan 8.270 nan 0.000 0.456 123 P HA -0.163 nan 4.420 nan 0.000 0.264 123 P C 0.274 177.472 177.300 -0.170 0.000 1.173 123 P CA 0.702 63.587 63.100 -0.357 0.000 0.761 123 P CB 0.569 32.065 31.700 -0.340 0.000 0.794 124 A N 2.825 125.563 122.820 -0.137 0.000 2.070 124 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 124 A C 1.720 179.272 177.584 -0.054 0.000 1.159 124 A CA 2.126 54.117 52.037 -0.076 0.000 0.656 124 A CB -1.372 17.593 19.000 -0.058 0.000 0.800 124 A HN 0.635 nan 8.150 nan 0.000 0.453 125 T N -2.782 111.739 114.554 -0.055 0.000 3.081 125 T HA 0.541 4.891 4.350 -0.000 0.000 0.250 125 T C 0.859 175.544 174.700 -0.025 0.000 1.100 125 T CA 0.376 62.458 62.100 -0.029 0.000 1.038 125 T CB -0.355 68.505 68.868 -0.013 0.000 0.962 125 T HN 0.566 nan 8.240 nan 0.000 0.516 126 A N 1.312 124.109 122.820 -0.038 0.000 2.386 126 A HA 0.577 4.897 4.320 -0.000 0.000 0.246 126 A C 1.570 179.142 177.584 -0.019 0.000 1.089 126 A CA -0.553 51.468 52.037 -0.026 0.000 0.790 126 A CB -0.075 18.903 19.000 -0.037 0.000 1.042 126 A HN 0.371 nan 8.150 nan 0.000 0.497 127 I N 0.084 120.647 120.570 -0.011 0.000 2.151 127 I HA -0.199 3.970 4.170 -0.000 0.000 0.243 127 I C 0.980 177.089 176.117 -0.013 0.000 1.080 127 I CA 1.732 63.026 61.300 -0.010 0.000 1.339 127 I CB -0.224 37.773 38.000 -0.005 0.000 1.039 127 I HN 0.435 nan 8.210 nan 0.000 0.409 128 S N 0.886 116.578 115.700 -0.014 0.000 2.272 128 S HA 0.524 4.994 4.470 -0.000 0.000 0.207 128 S C 0.121 174.710 174.600 -0.019 0.000 1.336 128 S CA -0.622 57.569 58.200 -0.015 0.000 1.259 128 S CB 0.592 63.786 63.200 -0.011 0.000 1.130 128 S HN 0.328 nan 8.310 nan 0.000 0.444 129 A N 2.229 125.034 122.820 -0.025 0.000 2.561 129 A HA 0.097 4.417 4.320 -0.000 0.000 0.251 129 A C 1.310 178.880 177.584 -0.023 0.000 1.062 129 A CA -0.049 51.969 52.037 -0.032 0.000 0.761 129 A CB 0.117 19.093 19.000 -0.041 0.000 0.986 129 A HN 0.648 nan 8.150 nan 0.000 0.510 130 D N 3.276 123.665 120.400 -0.018 0.000 2.350 130 D HA -0.089 4.551 4.640 -0.000 0.000 0.216 130 D C 1.527 177.824 176.300 -0.006 0.000 0.968 130 D CA 1.138 55.134 54.000 -0.007 0.000 0.894 130 D CB -0.724 40.079 40.800 0.005 0.000 0.909 130 D HN 0.565 nan 8.370 nan 0.000 0.520 131 G N 2.144 110.936 108.800 -0.014 0.000 2.514 131 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 131 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 131 G C -0.559 174.344 174.900 0.004 0.000 1.198 131 G CA 0.853 45.947 45.100 -0.009 0.000 0.780 131 G HN 0.330 nan 8.290 nan 0.000 0.565 132 P HA -0.203 nan 4.420 nan 0.000 0.216 132 P C 2.025 179.349 177.300 0.040 0.000 1.167 132 P CA 1.759 64.867 63.100 0.013 0.000 0.914 132 P CB -0.121 31.574 31.700 -0.008 0.000 0.793 133 M N -0.963 118.648 119.600 0.019 0.000 2.132 133 M HA -0.098 4.382 4.480 -0.000 0.000 0.263 133 M C 1.591 177.942 176.300 0.084 0.000 1.065 133 M CA 1.722 57.047 55.300 0.040 0.000 1.122 133 M CB -1.268 31.329 32.600 -0.005 0.000 1.365 133 M HN -0.209 nan 8.290 nan 0.000 0.411 134 N N 0.381 119.107 118.700 0.043 0.000 2.061 134 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 134 N C 1.735 177.270 175.510 0.042 0.000 1.030 134 N CA 1.721 54.789 53.050 0.030 0.000 0.856 134 N CB -0.752 37.739 38.487 0.007 0.000 1.023 134 N HN 0.379 nan 8.380 nan 0.000 0.424 135 L N 0.069 121.321 121.223 0.048 0.000 2.131 135 L HA -0.134 4.205 4.340 -0.000 0.000 0.210 135 L C 2.182 179.091 176.870 0.065 0.000 1.092 135 L CA 1.278 56.142 54.840 0.039 0.000 0.759 135 L CB -0.545 41.534 42.059 0.033 0.000 0.903 135 L HN 0.172 nan 8.230 nan 0.000 0.435 136 Y N -0.353 119.936 120.300 -0.019 0.000 2.200 136 Y HA -0.085 4.465 4.550 -0.000 0.000 0.290 136 Y C 2.211 178.101 175.900 -0.016 0.000 1.137 136 Y CA 1.742 59.832 58.100 -0.016 0.000 1.163 136 Y CB -0.582 37.869 38.460 -0.015 0.000 0.988 136 Y HN 0.161 nan 8.280 nan 0.000 0.518 137 G N -0.409 108.447 108.800 0.094 0.000 2.403 137 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 137 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 137 G C 1.811 176.676 174.900 -0.059 0.000 1.154 137 G CA 0.689 45.791 45.100 0.002 0.000 0.784 137 G HN 0.577 nan 8.290 nan 0.000 0.538 138 A N 0.414 123.213 122.820 -0.035 0.000 1.883 138 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 138 A C 2.581 180.131 177.584 -0.056 0.000 1.186 138 A CA 1.974 53.992 52.037 -0.032 0.000 0.624 138 A CB -0.724 18.264 19.000 -0.019 0.000 0.822 138 A HN 0.264 nan 8.150 nan 0.000 0.444 139 V N 0.183 120.040 119.914 -0.094 0.000 2.427 139 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 139 V C 2.532 178.545 176.094 -0.134 0.000 1.051 139 V CA 2.388 64.622 62.300 -0.110 0.000 1.048 139 V CB -0.666 31.074 31.823 -0.139 0.000 0.666 139 V HN 0.695 nan 8.190 nan 0.000 0.456 140 K N 0.652 120.933 120.400 -0.199 0.000 2.063 140 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 140 K C 1.776 178.324 176.600 -0.087 0.000 1.048 140 K CA 1.889 58.063 56.287 -0.187 0.000 0.928 140 K CB -0.533 31.829 32.500 -0.229 0.000 0.713 140 K HN 0.301 nan 8.250 nan 0.000 0.442 141 V N 0.528 120.410 119.914 -0.053 0.000 2.871 141 V HA -0.035 4.085 4.120 -0.000 0.000 0.256 141 V C 2.177 178.289 176.094 0.030 0.000 1.082 141 V CA 1.502 63.804 62.300 0.003 0.000 1.105 141 V CB -0.324 31.510 31.823 0.019 0.000 0.713 141 V HN 0.484 nan 8.190 nan 0.000 0.473 142 A N 0.017 122.838 122.820 0.002 0.000 1.975 142 A HA 0.215 4.535 4.320 -0.000 0.000 0.215 142 A C 2.263 179.847 177.584 -0.000 0.000 1.170 142 A CA 1.269 53.312 52.037 0.010 0.000 0.656 142 A CB -0.352 18.646 19.000 -0.004 0.000 0.821 142 A HN 0.505 nan 8.150 nan 0.000 0.449 143 A N -0.445 122.362 122.820 -0.022 0.000 2.167 143 A HA 0.147 4.467 4.320 -0.000 0.000 0.214 143 A C 0.815 178.393 177.584 -0.011 0.000 1.151 143 A CA 0.721 52.742 52.037 -0.026 0.000 0.735 143 A CB -0.435 18.534 19.000 -0.053 0.000 0.802 143 A HN 0.546 nan 8.150 nan 0.000 0.467 144 D N -1.402 119.001 120.400 0.005 0.000 2.358 144 D HA 0.306 4.946 4.640 -0.000 0.000 0.244 144 D C 0.875 177.194 176.300 0.031 0.000 1.163 144 D CA -0.016 53.998 54.000 0.024 0.000 0.945 144 D CB 0.687 41.521 40.800 0.057 0.000 1.152 144 D HN 0.075 nan 8.370 nan 0.000 0.451 145 K N 0.502 120.920 120.400 0.030 0.000 2.380 145 K HA 0.181 4.501 4.320 -0.000 0.000 0.198 145 K C 0.387 176.998 176.600 0.019 0.000 1.070 145 K CA -0.130 56.169 56.287 0.020 0.000 1.040 145 K CB 0.381 32.887 32.500 0.010 0.000 0.903 145 K HN 0.319 nan 8.250 nan 0.000 0.549 146 N N 0.441 119.164 118.700 0.039 0.000 2.370 146 N HA 0.028 4.768 4.740 -0.000 0.000 0.198 146 N C 0.011 175.500 175.510 -0.035 0.000 1.156 146 N CA 0.318 53.380 53.050 0.019 0.000 0.839 146 N CB 0.980 39.506 38.487 0.065 0.000 0.989 146 N HN 0.003 nan 8.380 nan 0.000 0.468 147 S N -0.026 115.683 115.700 0.015 0.000 2.557 147 S HA 0.195 4.664 4.470 -0.000 0.000 0.223 147 S C 0.855 175.428 174.600 -0.045 0.000 0.969 147 S CA -0.402 57.788 58.200 -0.017 0.000 0.927 147 S CB 0.893 64.183 63.200 0.150 0.000 0.806 147 S HN 0.159 nan 8.310 nan 0.000 0.489 148 R N 1.164 121.642 120.500 -0.037 0.000 2.738 148 R HA 0.247 4.587 4.340 -0.000 0.000 0.268 148 R C 1.294 177.584 176.300 -0.017 0.000 1.062 148 R CA 0.562 56.654 56.100 -0.014 0.000 1.158 148 R CB -0.419 29.876 30.300 -0.008 0.000 1.046 148 R HN 0.365 nan 8.270 nan 0.000 0.493 149 G N 1.716 110.531 108.800 0.025 0.000 2.361 149 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.294 149 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.294 149 G C 0.727 175.699 174.900 0.120 0.000 1.004 149 G CA 1.065 46.206 45.100 0.069 0.000 0.870 149 G HN 0.628 nan 8.290 nan 0.000 0.510 150 R N -0.633 119.908 120.500 0.068 0.000 2.335 150 R HA 0.464 4.804 4.340 -0.000 0.000 0.210 150 R C 1.477 177.694 176.300 -0.139 0.000 0.892 150 R CA 0.541 56.629 56.100 -0.019 0.000 1.048 150 R CB 0.616 30.850 30.300 -0.110 0.000 1.067 150 R HN 1.325 nan 8.270 nan 0.000 0.524 151 G N 0.382 109.156 108.800 -0.043 0.000 2.483 151 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.521 151 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.521 151 G C -0.970 173.911 174.900 -0.031 0.000 1.278 151 G CA -0.910 44.068 45.100 -0.203 0.000 0.965 151 G HN -0.053 nan 8.290 nan 0.000 0.504 152 V N 1.409 121.301 119.914 -0.036 0.000 2.455 152 V HA 0.473 4.593 4.120 -0.000 0.000 0.273 152 V C 1.024 177.106 176.094 -0.020 0.000 1.045 152 V CA -0.128 62.172 62.300 0.001 0.000 0.976 152 V CB 0.549 32.354 31.823 -0.030 0.000 0.993 152 V HN 0.619 nan 8.190 nan 0.000 0.475 153 L N 5.364 126.612 121.223 0.041 0.000 2.375 153 L HA 0.705 5.045 4.340 -0.000 0.000 0.268 153 L C -0.230 176.671 176.870 0.052 0.000 1.058 153 L CA -0.720 54.150 54.840 0.050 0.000 0.803 153 L CB 1.772 43.887 42.059 0.092 0.000 1.212 153 L HN 0.425 nan 8.230 nan 0.000 0.451 154 V N 3.046 122.974 119.914 0.023 0.000 2.462 154 V HA 0.391 4.511 4.120 -0.000 0.000 0.288 154 V C -0.658 175.419 176.094 -0.028 0.000 1.020 154 V CA -0.373 61.926 62.300 -0.002 0.000 0.857 154 V CB 1.920 33.688 31.823 -0.092 0.000 1.013 154 V HN 0.432 nan 8.190 nan 0.000 0.431 155 V N 8.054 127.955 119.914 -0.023 0.000 2.383 155 V HA 0.662 4.782 4.120 -0.000 0.000 0.275 155 V C -0.392 175.652 176.094 -0.084 0.000 1.036 155 V CA -0.497 61.772 62.300 -0.051 0.000 0.889 155 V CB 1.333 33.141 31.823 -0.026 0.000 0.985 155 V HN 0.698 nan 8.190 nan 0.000 0.459 156 L N 4.570 125.730 121.223 -0.105 0.000 2.588 156 L HA 0.464 4.804 4.340 -0.000 0.000 0.263 156 L C 0.111 176.944 176.870 -0.061 0.000 0.935 156 L CA -0.106 54.681 54.840 -0.088 0.000 0.891 156 L CB 1.407 43.370 42.059 -0.159 0.000 1.318 156 L HN 0.830 nan 8.230 nan 0.000 0.409 157 N N 3.322 122.004 118.700 -0.030 0.000 2.776 157 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 157 N C -0.410 175.064 175.510 -0.059 0.000 1.111 157 N CA 0.887 53.924 53.050 -0.022 0.000 0.711 157 N CB -0.381 38.112 38.487 0.009 0.000 1.065 157 N HN 0.885 nan 8.380 nan 0.000 0.556 158 D N -2.055 118.307 120.400 -0.063 0.000 3.006 158 D HA -0.152 4.488 4.640 -0.000 0.000 0.205 158 D C -0.454 175.760 176.300 -0.143 0.000 1.075 158 D CA 1.114 55.069 54.000 -0.075 0.000 1.000 158 D CB -0.543 40.225 40.800 -0.054 0.000 1.097 158 D HN 0.529 nan 8.370 nan 0.000 0.426 159 R N 0.355 120.719 120.500 -0.227 0.000 2.778 159 R HA 0.599 4.939 4.340 -0.000 0.000 0.277 159 R C 0.283 176.422 176.300 -0.269 0.000 0.977 159 R CA -0.749 55.112 56.100 -0.398 0.000 0.950 159 R CB 1.398 31.148 30.300 -0.917 0.000 1.165 159 R HN 0.013 nan 8.270 nan 0.000 0.474 160 I N 1.611 122.065 120.570 -0.192 0.000 2.359 160 I HA 0.348 4.518 4.170 -0.000 0.000 0.284 160 I C 0.626 176.798 176.117 0.091 0.000 1.018 160 I CA -0.418 60.862 61.300 -0.034 0.000 1.173 160 I CB 0.937 38.943 38.000 0.011 0.000 1.326 160 I HN 0.567 nan 8.210 nan 0.000 0.462 161 G N 3.359 112.234 108.800 0.124 0.000 2.420 161 G HA2 0.397 4.356 3.960 -0.000 0.000 0.331 161 G HA3 0.397 4.356 3.960 -0.000 0.000 0.331 161 G C -0.506 174.493 174.900 0.164 0.000 1.168 161 G CA -0.414 44.842 45.100 0.261 0.000 0.936 161 G HN 0.502 nan 8.290 nan 0.000 0.479 162 S N 0.349 116.157 115.700 0.181 0.000 2.528 162 S HA 0.382 4.852 4.470 -0.000 0.000 0.277 162 S C 1.515 176.102 174.600 -0.022 0.000 1.297 162 S CA 0.109 58.342 58.200 0.056 0.000 1.052 162 S CB 0.849 64.066 63.200 0.028 0.000 0.917 162 S HN 1.212 nan 8.310 nan 0.000 0.492 163 A N 4.046 126.818 122.820 -0.081 0.000 2.253 163 A HA 0.052 4.372 4.320 -0.000 0.000 0.203 163 A C 1.731 179.250 177.584 -0.109 0.000 1.272 163 A CA 0.904 52.882 52.037 -0.098 0.000 0.847 163 A CB -0.527 18.395 19.000 -0.129 0.000 0.772 163 A HN 0.795 nan 8.150 nan 0.000 0.494 164 R N -2.530 117.812 120.500 -0.264 0.000 2.513 164 R HA 0.327 4.667 4.340 -0.000 0.000 0.245 164 R C 0.242 176.245 176.300 -0.495 0.000 0.908 164 R CA 0.717 56.522 56.100 -0.492 0.000 1.023 164 R CB -0.184 29.752 30.300 -0.607 0.000 1.338 164 R HN 0.290 nan 8.270 nan 0.000 0.575 165 F N -0.129 119.781 119.950 -0.067 0.000 2.667 165 F HA 0.445 4.972 4.527 0.000 0.000 0.288 165 F C 0.655 176.445 175.800 -0.016 0.000 1.086 165 F CA -0.853 57.115 58.000 -0.052 0.000 1.297 165 F CB 0.120 39.099 39.000 -0.035 0.000 1.059 165 F HN -0.209 nan 8.300 nan 0.000 0.624 166 I N 1.514 122.206 120.570 0.204 0.000 2.754 166 I HA 0.239 4.409 4.170 -0.000 0.000 0.285 166 I C 0.624 176.865 176.117 0.207 0.000 1.166 166 I CA 0.226 61.659 61.300 0.222 0.000 1.417 166 I CB 0.252 38.403 38.000 0.252 0.000 1.382 166 I HN 0.223 nan 8.210 nan 0.000 0.588 167 S N 4.683 120.528 115.700 0.241 0.000 2.578 167 S HA 0.297 4.767 4.470 -0.000 0.000 0.272 167 S C -0.921 173.576 174.600 -0.173 0.000 1.145 167 S CA -1.134 57.140 58.200 0.123 0.000 0.835 167 S CB 1.648 64.871 63.200 0.038 0.000 1.104 167 S HN 0.584 nan 8.310 nan 0.000 0.458 168 K N 1.626 121.759 120.400 -0.444 0.000 2.315 168 K HA 0.262 4.582 4.320 -0.000 0.000 0.291 168 K C 1.134 177.537 176.600 -0.328 0.000 1.074 168 K CA 0.485 56.311 56.287 -0.769 0.000 0.936 168 K CB 0.156 32.271 32.500 -0.642 0.000 1.049 168 K HN 0.800 nan 8.250 nan 0.000 0.471 169 T N 0.320 114.717 114.554 -0.262 0.000 3.065 169 T HA 0.033 4.383 4.350 -0.000 0.000 0.252 169 T C 0.568 175.207 174.700 -0.101 0.000 1.099 169 T CA -0.135 61.888 62.100 -0.129 0.000 1.063 169 T CB 0.078 68.899 68.868 -0.078 0.000 0.948 169 T HN 0.399 nan 8.240 nan 0.000 0.506 170 N N -0.058 118.568 118.700 -0.124 0.000 2.249 170 N HA 0.537 5.277 4.740 -0.000 0.000 0.296 170 N C 0.998 176.461 175.510 -0.077 0.000 1.051 170 N CA 0.153 53.157 53.050 -0.075 0.000 0.815 170 N CB 2.220 40.679 38.487 -0.048 0.000 1.487 170 N HN 0.057 nan 8.380 nan 0.000 0.475 171 A N 2.482 125.274 122.820 -0.048 0.000 1.873 171 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 171 A C 1.392 178.970 177.584 -0.010 0.000 1.193 171 A CA 2.290 54.307 52.037 -0.032 0.000 0.629 171 A CB -0.310 18.677 19.000 -0.021 0.000 0.826 171 A HN 0.667 nan 8.150 nan 0.000 0.447 172 S N -2.377 113.323 115.700 0.000 0.000 2.666 172 S HA 0.160 4.630 4.470 -0.000 0.000 0.239 172 S C 0.712 175.329 174.600 0.028 0.000 1.031 172 S CA 0.241 58.456 58.200 0.024 0.000 1.015 172 S CB 0.094 63.311 63.200 0.029 0.000 0.981 172 S HN 0.579 nan 8.310 nan 0.000 0.547 173 T N 1.675 116.239 114.554 0.016 0.000 2.856 173 T HA 0.270 4.620 4.350 -0.000 0.000 0.306 173 T C 0.432 175.160 174.700 0.047 0.000 1.062 173 T CA -0.113 62.002 62.100 0.026 0.000 1.083 173 T CB 0.284 69.162 68.868 0.017 0.000 0.984 173 T HN 0.121 nan 8.240 nan 0.000 0.542 174 L N 2.891 124.145 121.223 0.052 0.000 2.737 174 L HA 0.338 4.678 4.340 -0.000 0.000 0.236 174 L C 0.208 177.130 176.870 0.087 0.000 1.219 174 L CA 0.482 55.364 54.840 0.070 0.000 1.021 174 L CB -0.295 41.792 42.059 0.048 0.000 1.291 174 L HN 0.851 nan 8.230 nan 0.000 0.470 175 D N -5.732 114.725 120.400 0.095 0.000 2.783 175 D HA -0.047 4.593 4.640 -0.000 0.000 0.306 175 D C 1.219 177.594 176.300 0.125 0.000 1.633 175 D CA 0.364 54.434 54.000 0.117 0.000 0.796 175 D CB -0.539 40.312 40.800 0.085 0.000 1.230 175 D HN -0.093 nan 8.370 nan 0.000 0.441 176 T N -0.912 113.700 114.554 0.096 0.000 2.977 176 T HA 0.019 4.369 4.350 -0.000 0.000 0.271 176 T C -0.052 174.574 174.700 -0.124 0.000 1.105 176 T CA 0.652 62.727 62.100 -0.041 0.000 1.116 176 T CB -0.401 68.383 68.868 -0.140 0.000 0.878 176 T HN 0.172 nan 8.240 nan 0.000 0.509 177 F N 3.210 123.218 119.950 0.095 0.000 2.404 177 F HA 0.486 5.013 4.527 -0.000 0.000 0.358 177 F C 0.492 176.416 175.800 0.205 0.000 1.120 177 F CA -0.676 57.398 58.000 0.124 0.000 1.144 177 F CB 0.821 39.892 39.000 0.118 0.000 1.133 177 F HN 0.127 nan 8.300 nan 0.000 0.495 178 K N 1.446 122.005 120.400 0.264 0.000 2.607 178 K HA 0.874 5.194 4.320 -0.000 0.000 0.287 178 K C -1.864 174.739 176.600 0.005 0.000 0.996 178 K CA -1.269 55.108 56.287 0.149 0.000 0.876 178 K CB 1.769 34.319 32.500 0.083 0.000 1.496 178 K HN 0.395 nan 8.250 nan 0.000 0.415 179 A N 1.977 124.698 122.820 -0.164 0.000 2.978 179 A HA 0.408 4.728 4.320 -0.000 0.000 0.341 179 A C -2.075 175.391 177.584 -0.198 0.000 1.105 179 A CA -1.693 50.264 52.037 -0.134 0.000 0.819 179 A CB 0.387 19.331 19.000 -0.094 0.000 1.080 179 A HN 0.591 nan 8.150 nan 0.000 0.476 180 P HA -0.266 nan 4.420 nan 0.000 0.226 180 P C 1.028 178.242 177.300 -0.144 0.000 1.154 180 P CA 1.813 64.837 63.100 -0.126 0.000 0.901 180 P CB 0.386 32.037 31.700 -0.082 0.000 0.788 181 E N -2.016 118.083 120.200 -0.169 0.000 2.473 181 E HA 0.026 4.376 4.350 -0.000 0.000 0.204 181 E C 1.061 177.500 176.600 -0.267 0.000 0.994 181 E CA 0.458 56.748 56.400 -0.183 0.000 0.945 181 E CB 0.310 29.917 29.700 -0.155 0.000 0.990 181 E HN 0.385 nan 8.360 nan 0.000 0.493 182 E N 0.048 120.028 120.200 -0.366 0.000 2.514 182 E HA 0.236 4.586 4.350 -0.000 0.000 0.215 182 E C 0.821 177.229 176.600 -0.320 0.000 0.946 182 E CA 0.439 56.542 56.400 -0.493 0.000 1.038 182 E CB 1.101 30.122 29.700 -1.131 0.000 1.069 182 E HN 0.211 nan 8.360 nan 0.000 0.503 183 G N 0.416 109.031 108.800 -0.309 0.000 2.539 183 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.256 183 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.256 183 G C -0.825 173.862 174.900 -0.356 0.000 1.233 183 G CA -0.109 44.787 45.100 -0.340 0.000 0.936 183 G HN 0.105 nan 8.290 nan 0.000 0.571 184 Y N -0.943 119.384 120.300 0.045 0.000 2.570 184 Y HA 0.671 5.220 4.550 -0.000 0.000 0.345 184 Y C 1.479 177.440 175.900 0.100 0.000 1.014 184 Y CA -0.830 57.317 58.100 0.079 0.000 1.063 184 Y CB 1.457 39.954 38.460 0.060 0.000 1.272 184 Y HN 0.396 nan 8.280 nan 0.000 0.477 185 L N 0.645 122.060 121.223 0.320 0.000 2.095 185 L HA 0.246 4.585 4.340 -0.000 0.000 0.204 185 L C 0.983 178.029 176.870 0.293 0.000 1.080 185 L CA 1.131 56.145 54.840 0.289 0.000 0.759 185 L CB -0.186 42.059 42.059 0.310 0.000 0.914 185 L HN 0.798 nan 8.230 nan 0.000 0.439 186 G N -1.365 107.538 108.800 0.171 0.000 2.645 186 G HA2 0.553 4.513 3.960 -0.000 0.000 0.292 186 G HA3 0.553 4.513 3.960 -0.000 0.000 0.292 186 G C -1.952 172.916 174.900 -0.053 0.000 1.415 186 G CA -0.327 44.775 45.100 0.003 0.000 0.785 186 G HN -0.267 nan 8.290 nan 0.000 0.483 187 V N 0.349 120.227 119.914 -0.059 0.000 2.760 187 V HA 0.447 4.567 4.120 -0.000 0.000 0.309 187 V C -0.493 175.603 176.094 0.003 0.000 1.077 187 V CA -0.564 61.702 62.300 -0.057 0.000 0.910 187 V CB 1.851 33.640 31.823 -0.057 0.000 1.008 187 V HN 0.663 nan 8.190 nan 0.000 0.424 188 I N 5.678 126.234 120.570 -0.024 0.000 2.297 188 I HA 0.535 4.705 4.170 -0.000 0.000 0.291 188 I C -0.596 175.554 176.117 0.055 0.000 1.033 188 I CA 0.067 61.384 61.300 0.030 0.000 1.253 188 I CB 0.486 38.486 38.000 0.000 0.000 1.396 188 I HN 0.383 nan 8.210 nan 0.000 0.476 189 I N 4.466 125.119 120.570 0.138 0.000 2.656 189 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 189 I C 0.759 176.970 176.117 0.156 0.000 1.144 189 I CA -0.736 60.619 61.300 0.092 0.000 1.038 189 I CB 2.142 40.125 38.000 -0.027 0.000 1.244 189 I HN 0.771 nan 8.210 nan 0.000 0.420 190 G N 3.636 112.489 108.800 0.088 0.000 2.305 190 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.287 190 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.287 190 G C 0.362 175.316 174.900 0.090 0.000 1.036 190 G CA 1.026 46.177 45.100 0.084 0.000 0.887 190 G HN 1.042 nan 8.290 nan 0.000 0.505 191 D N -2.134 118.323 120.400 0.095 0.000 2.907 191 D HA -0.147 4.493 4.640 -0.000 0.000 0.226 191 D C 0.419 176.755 176.300 0.061 0.000 1.141 191 D CA 2.046 56.105 54.000 0.098 0.000 0.779 191 D CB -0.682 40.169 40.800 0.085 0.000 1.095 191 D HN 0.843 nan 8.370 nan 0.000 0.430 192 K N 0.003 120.444 120.400 0.067 0.000 2.508 192 K HA 0.615 4.935 4.320 -0.000 0.000 0.260 192 K C -0.428 176.155 176.600 -0.027 0.000 0.949 192 K CA -1.050 55.215 56.287 -0.035 0.000 0.834 192 K CB 2.041 34.470 32.500 -0.118 0.000 1.365 192 K HN 0.216 nan 8.250 nan 0.000 0.437 193 I N -0.606 119.856 120.570 -0.180 0.000 2.474 193 I HA 0.493 4.663 4.170 -0.000 0.000 0.294 193 I C -1.542 174.404 176.117 -0.285 0.000 1.005 193 I CA -0.732 60.476 61.300 -0.154 0.000 1.113 193 I CB 0.966 38.833 38.000 -0.222 0.000 1.289 193 I HN 0.443 nan 8.210 nan 0.000 0.436 194 Y N 5.563 125.746 120.300 -0.195 0.000 2.338 194 Y HA 0.488 5.039 4.550 0.000 0.000 0.328 194 Y C -0.922 174.894 175.900 -0.141 0.000 0.965 194 Y CA -0.682 57.353 58.100 -0.108 0.000 1.208 194 Y CB 1.129 39.562 38.460 -0.045 0.000 1.132 194 Y HN 0.446 nan 8.280 nan 0.000 0.469 195 Y N 2.489 122.866 120.300 0.128 0.000 2.313 195 Y HA 0.251 4.801 4.550 -0.000 0.000 0.332 195 Y C 1.058 177.019 175.900 0.101 0.000 1.071 195 Y CA -0.241 57.918 58.100 0.099 0.000 1.169 195 Y CB 1.455 39.951 38.460 0.059 0.000 1.192 195 Y HN 0.668 nan 8.280 nan 0.000 0.487 196 Q N 0.875 120.845 119.800 0.283 0.000 2.422 196 Q HA 0.139 4.479 4.340 -0.000 0.000 0.255 196 Q C 0.164 176.252 176.000 0.146 0.000 0.864 196 Q CA 0.592 56.505 55.803 0.182 0.000 0.968 196 Q CB 1.000 29.824 28.738 0.143 0.000 1.130 196 Q HN 0.793 nan 8.270 nan 0.000 0.556 197 T N -1.383 113.268 114.554 0.163 0.000 2.804 197 T HA 0.690 5.040 4.350 -0.000 0.000 0.290 197 T C -0.941 173.820 174.700 0.102 0.000 1.099 197 T CA -1.001 61.169 62.100 0.116 0.000 1.011 197 T CB 2.153 71.084 68.868 0.104 0.000 1.291 197 T HN -0.051 nan 8.240 nan 0.000 0.523 198 R N 0.420 120.968 120.500 0.081 0.000 2.564 198 R HA 0.450 4.790 4.340 -0.000 0.000 0.284 198 R C -0.867 175.485 176.300 0.087 0.000 1.031 198 R CA -0.992 55.144 56.100 0.059 0.000 0.904 198 R CB 2.116 32.435 30.300 0.031 0.000 1.199 198 R HN 0.630 nan 8.270 nan 0.000 0.443 199 L N 2.131 123.396 121.223 0.070 0.000 2.485 199 L HA 0.057 4.397 4.340 -0.000 0.000 0.275 199 L C -0.380 176.539 176.870 0.082 0.000 1.207 199 L CA 1.011 55.902 54.840 0.086 0.000 0.855 199 L CB 0.630 42.645 42.059 -0.074 0.000 1.114 199 L HN 0.732 nan 8.230 nan 0.000 0.485 200 D N 4.136 124.606 120.400 0.117 0.000 2.863 200 D HA 0.325 4.965 4.640 -0.000 0.000 0.323 200 D C -0.905 175.440 176.300 0.075 0.000 1.286 200 D CA -0.208 53.846 54.000 0.090 0.000 0.921 200 D CB 0.291 41.144 40.800 0.088 0.000 1.024 200 D HN 0.326 nan 8.370 nan 0.000 0.505 201 K N -0.266 120.168 120.400 0.057 0.000 2.555 201 K HA 0.350 4.670 4.320 -0.000 0.000 0.279 201 K C -0.688 175.924 176.600 0.020 0.000 0.986 201 K CA -0.888 55.409 56.287 0.016 0.000 0.880 201 K CB 1.365 33.872 32.500 0.012 0.000 1.474 201 K HN -0.115 nan 8.250 nan 0.000 0.433 202 V N 2.724 122.554 119.914 -0.140 0.000 2.963 202 V HA 0.201 4.321 4.120 -0.000 0.000 0.306 202 V C 0.365 176.508 176.094 0.081 0.000 1.077 202 V CA 0.434 62.620 62.300 -0.190 0.000 1.124 202 V CB 0.148 31.559 31.823 -0.688 0.000 0.987 202 V HN 0.924 nan 8.190 nan 0.000 0.487 203 H N 0.552 119.615 119.070 -0.013 0.000 2.935 203 H HA 0.237 4.793 4.556 0.000 0.000 0.297 203 H C 0.293 175.652 175.328 0.051 0.000 1.423 203 H CA -0.125 55.956 56.048 0.056 0.000 1.161 203 H CB 0.679 30.453 29.762 0.021 0.000 1.841 203 H HN 0.827 nan 8.280 nan 0.000 0.506 204 T N -0.751 113.876 114.554 0.122 0.000 8.188 204 T HA -0.441 3.909 4.350 -0.000 0.000 0.253 204 T C 1.908 176.587 174.700 -0.035 0.000 1.618 204 T CA 4.738 66.864 62.100 0.043 0.000 1.500 204 T CB -2.589 66.337 68.868 0.096 0.000 1.763 204 T HN 1.425 nan 8.240 nan 0.000 0.450 205 T N 0.744 115.245 114.554 -0.089 0.000 2.760 205 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 205 T C 1.780 176.436 174.700 -0.073 0.000 1.047 205 T CA 1.924 63.980 62.100 -0.074 0.000 1.139 205 T CB -0.668 68.148 68.868 -0.086 0.000 0.855 205 T HN 0.853 nan 8.240 nan 0.000 0.471 206 R N 1.009 121.441 120.500 -0.113 0.000 2.426 206 R HA 0.397 4.737 4.340 -0.000 0.000 0.263 206 R C 0.602 176.902 176.300 -0.001 0.000 0.961 206 R CA -0.148 55.907 56.100 -0.075 0.000 1.086 206 R CB 0.299 30.527 30.300 -0.120 0.000 1.186 206 R HN 0.311 nan 8.270 nan 0.000 0.537 207 S N 0.731 116.466 115.700 0.059 0.000 2.562 207 S HA 0.150 4.620 4.470 -0.000 0.000 0.275 207 S C 1.122 175.749 174.600 0.046 0.000 1.281 207 S CA -0.762 57.553 58.200 0.192 0.000 1.045 207 S CB 1.435 64.791 63.200 0.259 0.000 0.962 207 S HN 0.178 nan 8.310 nan 0.000 0.503 208 V N 2.418 122.268 119.914 -0.107 0.000 3.514 208 V HA 0.497 4.617 4.120 -0.000 0.000 0.301 208 V C -0.525 175.265 176.094 -0.507 0.000 1.346 208 V CA -0.199 61.914 62.300 -0.312 0.000 1.156 208 V CB -1.445 30.174 31.823 -0.340 0.000 1.029 208 V HN 0.620 nan 8.190 nan 0.000 0.428 209 F N 1.277 121.165 119.950 -0.103 0.000 2.411 209 F HA 0.678 5.205 4.527 -0.000 0.000 0.352 209 F C 0.139 175.863 175.800 -0.126 0.000 1.123 209 F CA -0.724 57.172 58.000 -0.173 0.000 1.044 209 F CB 1.417 40.233 39.000 -0.307 0.000 1.135 209 F HN 0.018 nan 8.300 nan 0.000 0.461 210 D N 3.458 123.889 120.400 0.052 0.000 2.473 210 D HA 0.180 4.820 4.640 -0.000 0.000 0.253 210 D C 0.294 176.610 176.300 0.026 0.000 1.233 210 D CA -0.236 53.780 54.000 0.026 0.000 0.908 210 D CB 2.122 42.928 40.800 0.010 0.000 1.170 210 D HN 0.459 nan 8.370 nan 0.000 0.558 211 V N 1.794 121.725 119.914 0.028 0.000 3.649 211 V HA 0.059 4.179 4.120 -0.000 0.000 0.275 211 V C 1.818 177.940 176.094 0.047 0.000 1.281 211 V CA 0.555 62.879 62.300 0.041 0.000 1.143 211 V CB -0.361 31.503 31.823 0.069 0.000 0.892 211 V HN 0.444 nan 8.190 nan 0.000 0.441 212 T N 1.945 116.523 114.554 0.040 0.000 2.714 212 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 212 T C 1.264 175.983 174.700 0.030 0.000 1.036 212 T CA 2.329 64.450 62.100 0.036 0.000 1.148 212 T CB -0.417 68.468 68.868 0.027 0.000 0.856 212 T HN 0.611 nan 8.240 nan 0.000 0.462 213 N N 1.283 119.999 118.700 0.026 0.000 2.535 213 N HA 0.294 5.034 4.740 -0.000 0.000 0.294 213 N C -1.202 174.323 175.510 0.025 0.000 1.408 213 N CA 0.035 53.099 53.050 0.023 0.000 0.927 213 N CB 1.020 39.517 38.487 0.017 0.000 1.276 213 N HN 0.158 nan 8.380 nan 0.000 0.505 214 V N 0.565 120.498 119.914 0.032 0.000 2.823 214 V HA 0.381 4.501 4.120 -0.000 0.000 0.312 214 V C 0.312 176.428 176.094 0.037 0.000 1.072 214 V CA -0.711 61.609 62.300 0.034 0.000 0.937 214 V CB 2.602 34.448 31.823 0.039 0.000 1.013 214 V HN 0.237 nan 8.190 nan 0.000 0.430 215 D N 0.720 121.140 120.400 0.033 0.000 2.516 215 D HA 0.223 4.863 4.640 -0.000 0.000 0.241 215 D C -0.098 176.221 176.300 0.032 0.000 1.246 215 D CA -0.282 53.737 54.000 0.032 0.000 0.808 215 D CB 1.136 41.950 40.800 0.024 0.000 1.147 215 D HN 0.342 nan 8.370 nan 0.000 0.527 216 K N 0.797 121.219 120.400 0.035 0.000 2.587 216 K HA 0.434 4.754 4.320 -0.000 0.000 0.256 216 K C -1.701 174.922 176.600 0.038 0.000 0.974 216 K CA -0.268 56.039 56.287 0.035 0.000 0.855 216 K CB 1.713 34.230 32.500 0.028 0.000 1.292 216 K HN -0.045 nan 8.250 nan 0.000 0.444 217 L N 4.317 125.568 121.223 0.045 0.000 2.344 217 L HA 0.670 5.010 4.340 -0.000 0.000 0.272 217 L C -1.726 175.168 176.870 0.038 0.000 1.035 217 L CA -2.248 52.618 54.840 0.045 0.000 0.807 217 L CB 1.028 43.128 42.059 0.067 0.000 1.237 217 L HN 0.530 nan 8.230 nan 0.000 0.442 218 P HA 0.153 nan 4.420 nan 0.000 0.269 218 P C -0.939 176.384 177.300 0.038 0.000 1.215 218 P CA -0.317 62.803 63.100 0.033 0.000 0.780 218 P CB 0.602 32.319 31.700 0.028 0.000 0.898 219 A N 2.058 124.903 122.820 0.041 0.000 2.320 219 A HA 0.515 4.835 4.320 -0.000 0.000 0.287 219 A C -0.467 177.143 177.584 0.045 0.000 1.181 219 A CA -0.398 51.664 52.037 0.043 0.000 0.831 219 A CB 0.315 19.342 19.000 0.045 0.000 1.102 219 A HN 0.454 nan 8.150 nan 0.000 0.513 220 V N 3.226 123.167 119.914 0.045 0.000 2.638 220 V HA 0.562 4.682 4.120 -0.000 0.000 0.306 220 V C -1.234 174.887 176.094 0.045 0.000 1.052 220 V CA -0.705 61.624 62.300 0.049 0.000 0.885 220 V CB 1.879 33.736 31.823 0.057 0.000 0.999 220 V HN 0.965 nan 8.190 nan 0.000 0.424 221 D N 4.366 124.791 120.400 0.042 0.000 2.569 221 D HA 0.663 5.303 4.640 -0.000 0.000 0.266 221 D C -0.671 175.656 176.300 0.045 0.000 1.164 221 D CA -0.071 53.946 54.000 0.029 0.000 1.071 221 D CB 1.979 42.783 40.800 0.006 0.000 1.183 221 D HN 0.575 nan 8.370 nan 0.000 0.613 222 I N 1.113 121.706 120.570 0.038 0.000 2.571 222 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 222 I C -0.972 175.183 176.117 0.063 0.000 1.115 222 I CA -0.691 60.650 61.300 0.069 0.000 1.045 222 I CB 2.015 40.062 38.000 0.078 0.000 1.238 222 I HN 0.021 nan 8.210 nan 0.000 0.424 223 I N 5.451 126.081 120.570 0.100 0.000 2.441 223 I HA 0.333 4.502 4.170 -0.000 0.000 0.295 223 I C -0.516 175.758 176.117 0.262 0.000 0.994 223 I CA -0.776 60.579 61.300 0.091 0.000 1.144 223 I CB 1.557 39.476 38.000 -0.135 0.000 1.314 223 I HN 0.435 nan 8.210 nan 0.000 0.445 224 Y N 3.394 123.765 120.300 0.119 0.000 2.307 224 Y HA 0.615 5.164 4.550 -0.000 0.000 0.324 224 Y C 0.694 176.727 175.900 0.221 0.000 1.238 224 Y CA -0.362 57.829 58.100 0.153 0.000 1.280 224 Y CB 1.760 40.345 38.460 0.207 0.000 1.248 224 Y HN 0.614 nan 8.280 nan 0.000 0.508 225 G N 4.746 113.420 108.800 -0.210 0.000 2.502 225 G HA2 0.502 4.462 3.960 -0.000 0.000 0.311 225 G HA3 0.502 4.462 3.960 -0.000 0.000 0.311 225 G C -1.914 172.939 174.900 -0.078 0.000 1.270 225 G CA -0.452 44.592 45.100 -0.092 0.000 0.948 225 G HN 0.665 nan 8.290 nan 0.000 0.487 226 Y N -0.962 119.332 120.300 -0.011 0.000 2.705 226 Y HA 0.514 5.064 4.550 -0.000 0.000 0.332 226 Y C 1.459 177.376 175.900 0.029 0.000 1.157 226 Y CA -1.264 56.841 58.100 0.008 0.000 1.091 226 Y CB 0.838 39.355 38.460 0.096 0.000 1.301 226 Y HN 0.368 nan 8.280 nan 0.000 0.488 227 Q N 0.096 120.017 119.800 0.202 0.000 2.062 227 Q HA -0.174 4.166 4.340 -0.000 0.000 0.209 227 Q C -0.044 175.984 176.000 0.046 0.000 0.996 227 Q CA 2.091 57.953 55.803 0.100 0.000 0.859 227 Q CB -0.132 28.674 28.738 0.113 0.000 0.920 227 Q HN 0.681 nan 8.270 nan 0.000 0.415 228 D N 1.454 121.919 120.400 0.108 0.000 2.738 228 D HA 0.019 4.659 4.640 -0.000 0.000 0.246 228 D C -0.871 175.378 176.300 -0.085 0.000 1.270 228 D CA -0.028 53.996 54.000 0.040 0.000 0.833 228 D CB -0.059 40.807 40.800 0.109 0.000 1.040 228 D HN 0.283 nan 8.370 nan 0.000 0.487 229 D N 1.396 121.555 120.400 -0.401 0.000 2.472 229 D HA -0.002 4.638 4.640 -0.000 0.000 0.248 229 D C -2.282 173.838 176.300 -0.300 0.000 1.174 229 D CA -0.998 52.603 54.000 -0.665 0.000 0.883 229 D CB 0.862 41.200 40.800 -0.769 0.000 1.149 229 D HN 0.083 nan 8.370 nan 0.000 0.488 230 P HA 0.104 nan 4.420 nan 0.000 0.278 230 P C 0.165 177.259 177.300 -0.344 0.000 1.238 230 P CA -0.339 62.524 63.100 -0.394 0.000 0.794 230 P CB 0.937 32.155 31.700 -0.803 0.000 0.955 231 E N 2.169 122.247 120.200 -0.203 0.000 2.479 231 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 231 E C 0.691 177.348 176.600 0.094 0.000 1.049 231 E CA 0.085 56.484 56.400 -0.001 0.000 0.870 231 E CB -0.608 29.071 29.700 -0.035 0.000 0.944 231 E HN 0.484 nan 8.360 nan 0.000 0.492 232 Y N -1.559 118.820 120.300 0.130 0.000 2.544 232 Y HA 0.274 4.824 4.550 -0.000 0.000 0.286 232 Y C 1.837 177.796 175.900 0.097 0.000 1.141 232 Y CA 0.018 58.181 58.100 0.104 0.000 1.299 232 Y CB -0.297 38.204 38.460 0.069 0.000 1.030 232 Y HN 0.028 nan 8.280 nan 0.000 0.543 233 M N -0.231 119.390 119.600 0.036 0.000 2.229 233 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 233 M C 1.240 177.509 176.300 -0.052 0.000 1.063 233 M CA 1.694 56.994 55.300 -0.000 0.000 1.114 233 M CB -0.529 31.951 32.600 -0.201 0.000 1.387 233 M HN 0.326 nan 8.290 nan 0.000 0.420 234 Y N -0.091 120.219 120.300 0.016 0.000 2.263 234 Y HA -0.184 4.366 4.550 -0.000 0.000 0.292 234 Y C 2.236 178.167 175.900 0.051 0.000 1.130 234 Y CA 1.300 59.410 58.100 0.017 0.000 1.179 234 Y CB -0.714 37.730 38.460 -0.025 0.000 0.998 234 Y HN 0.231 nan 8.280 nan 0.000 0.532 235 D N 0.027 120.568 120.400 0.235 0.000 2.104 235 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 235 D C 2.296 178.694 176.300 0.164 0.000 0.994 235 D CA 1.583 55.687 54.000 0.174 0.000 0.830 235 D CB -0.503 40.399 40.800 0.171 0.000 0.959 235 D HN 0.344 nan 8.370 nan 0.000 0.452 236 A N 0.378 123.303 122.820 0.175 0.000 1.972 236 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 236 A C 2.347 180.052 177.584 0.201 0.000 1.169 236 A CA 1.979 54.127 52.037 0.186 0.000 0.635 236 A CB -0.482 18.605 19.000 0.145 0.000 0.810 236 A HN 0.216 nan 8.150 nan 0.000 0.446 237 S N -0.847 114.923 115.700 0.117 0.000 2.414 237 S HA 0.032 4.502 4.470 -0.000 0.000 0.227 237 S C 1.822 176.510 174.600 0.146 0.000 1.022 237 S CA 0.779 59.033 58.200 0.090 0.000 0.958 237 S CB -0.428 62.787 63.200 0.025 0.000 0.797 237 S HN 0.503 nan 8.310 nan 0.000 0.493 238 I N 0.969 121.623 120.570 0.140 0.000 2.315 238 I HA -0.075 4.095 4.170 -0.000 0.000 0.248 238 I C 1.431 177.611 176.117 0.105 0.000 1.117 238 I CA 1.061 62.429 61.300 0.114 0.000 1.404 238 I CB -0.173 37.887 38.000 0.101 0.000 1.071 238 I HN 0.143 nan 8.210 nan 0.000 0.419 239 K N 0.079 120.556 120.400 0.128 0.000 2.745 239 K HA 0.043 4.363 4.320 -0.000 0.000 0.223 239 K C 0.120 176.669 176.600 -0.085 0.000 1.057 239 K CA 0.238 56.549 56.287 0.040 0.000 1.217 239 K CB -0.045 32.472 32.500 0.028 0.000 0.993 239 K HN 0.374 nan 8.250 nan 0.000 0.478 240 H N -1.973 117.115 119.070 0.030 0.000 3.540 240 H HA 0.128 4.684 4.556 -0.000 0.000 0.259 240 H C 1.055 176.398 175.328 0.024 0.000 1.197 240 H CA 0.497 56.560 56.048 0.025 0.000 1.136 240 H CB 1.651 31.428 29.762 0.025 0.000 1.605 240 H HN 0.371 nan 8.280 nan 0.000 0.657 241 G N 0.575 109.434 108.800 0.097 0.000 2.284 241 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.230 241 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.230 241 G C 0.359 175.300 174.900 0.069 0.000 1.021 241 G CA 0.074 45.214 45.100 0.067 0.000 0.619 241 G HN 0.419 nan 8.290 nan 0.000 0.510 242 V N 1.522 121.487 119.914 0.085 0.000 2.901 242 V HA 0.243 4.363 4.120 -0.000 0.000 0.290 242 V C 0.909 177.037 176.094 0.056 0.000 1.326 242 V CA 1.880 64.221 62.300 0.068 0.000 1.395 242 V CB 0.918 32.781 31.823 0.067 0.000 0.849 242 V HN 0.716 nan 8.190 nan 0.000 0.504 243 K N 5.377 125.806 120.400 0.048 0.000 2.598 243 K HA 0.611 4.931 4.320 -0.000 0.000 0.226 243 K C -0.200 176.426 176.600 0.042 0.000 1.156 243 K CA 0.430 56.742 56.287 0.042 0.000 1.122 243 K CB 0.012 32.533 32.500 0.037 0.000 1.739 243 K HN 1.666 nan 8.250 nan 0.000 0.472 244 G N 2.216 111.044 108.800 0.047 0.000 2.697 244 G HA2 0.046 4.006 3.960 -0.000 0.000 0.684 244 G HA3 0.046 4.006 3.960 -0.000 0.000 0.684 244 G C -1.276 173.659 174.900 0.058 0.000 1.274 244 G CA -0.857 44.272 45.100 0.047 0.000 0.806 244 G HN 0.272 nan 8.290 nan 0.000 0.644 245 I N 0.825 121.435 120.570 0.066 0.000 2.582 245 I HA 0.495 4.664 4.170 -0.000 0.000 0.292 245 I C 0.188 176.364 176.117 0.099 0.000 1.066 245 I CA -1.363 59.986 61.300 0.082 0.000 1.053 245 I CB 2.373 40.432 38.000 0.099 0.000 1.241 245 I HN 0.385 nan 8.210 nan 0.000 0.421 246 V N 5.338 125.318 119.914 0.112 0.000 2.407 246 V HA 0.213 4.333 4.120 -0.000 0.000 0.278 246 V C -0.643 175.569 176.094 0.197 0.000 1.037 246 V CA -0.533 61.846 62.300 0.132 0.000 0.900 246 V CB 1.212 33.108 31.823 0.122 0.000 0.983 246 V HN 0.451 nan 8.190 nan 0.000 0.459 247 Y N 4.198 124.530 120.300 0.053 0.000 2.308 247 Y HA 0.628 5.178 4.550 0.000 0.000 0.329 247 Y C 0.338 176.265 175.900 0.045 0.000 1.111 247 Y CA -1.574 56.562 58.100 0.060 0.000 1.179 247 Y CB 1.474 39.970 38.460 0.060 0.000 1.201 247 Y HN 0.624 nan 8.280 nan 0.000 0.483 248 A N 5.544 128.126 122.820 -0.397 0.000 3.158 248 A HA 0.531 4.851 4.320 -0.000 0.000 0.319 248 A C 0.531 177.557 177.584 -0.929 0.000 1.204 248 A CA -0.104 51.660 52.037 -0.456 0.000 0.992 248 A CB -1.032 17.921 19.000 -0.078 0.000 1.110 248 A HN 1.008 nan 8.150 nan 0.000 0.519 249 G N 0.166 108.151 108.800 -1.358 0.000 2.554 249 G HA2 0.311 4.271 3.960 -0.000 0.000 0.238 249 G HA3 0.311 4.271 3.960 -0.000 0.000 0.238 249 G C 0.854 175.487 174.900 -0.444 0.000 1.259 249 G CA -0.268 44.210 45.100 -1.037 0.000 0.843 249 G HN 0.525 nan 8.290 nan 0.000 0.582 250 M N 1.625 121.071 119.600 -0.256 0.000 2.200 250 M HA 0.007 4.487 4.480 -0.000 0.000 0.261 250 M C 2.413 178.650 176.300 -0.106 0.000 1.074 250 M CA 2.460 57.666 55.300 -0.156 0.000 1.098 250 M CB -0.617 31.941 32.600 -0.070 0.000 1.268 250 M HN 0.633 nan 8.290 nan 0.000 0.432 251 G N -1.309 107.455 108.800 -0.059 0.000 3.197 251 G HA2 0.327 4.287 3.960 -0.000 0.000 0.167 251 G HA3 0.327 4.287 3.960 -0.000 0.000 0.167 251 G C 0.228 175.104 174.900 -0.040 0.000 1.914 251 G CA 0.236 45.313 45.100 -0.038 0.000 0.956 251 G HN 0.571 nan 8.290 nan 0.000 0.480 252 A N -0.785 122.025 122.820 -0.016 0.000 3.163 252 A HA 0.543 4.863 4.320 -0.000 0.000 0.283 252 A C 1.188 178.775 177.584 0.005 0.000 1.412 252 A CA 0.857 52.890 52.037 -0.006 0.000 1.053 252 A CB -0.953 18.051 19.000 0.007 0.000 1.082 252 A HN 2.153 nan 8.150 nan 0.000 0.639 253 G N -0.529 108.263 108.800 -0.013 0.000 2.134 253 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.209 253 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.209 253 G C 0.279 175.252 174.900 0.123 0.000 0.993 253 G CA 0.050 45.171 45.100 0.036 0.000 0.669 253 G HN 0.687 nan 8.290 nan 0.000 0.519 254 S N -0.614 115.128 115.700 0.071 0.000 2.558 254 S HA 0.436 4.906 4.470 -0.000 0.000 0.288 254 S C 0.722 175.419 174.600 0.162 0.000 1.318 254 S CA 0.075 58.324 58.200 0.081 0.000 1.056 254 S CB 1.974 65.194 63.200 0.033 0.000 0.853 254 S HN 0.689 nan 8.310 nan 0.000 0.505 255 V N 2.324 122.290 119.914 0.087 0.000 2.732 255 V HA 0.559 4.679 4.120 -0.000 0.000 0.310 255 V C 0.429 176.513 176.094 -0.017 0.000 1.053 255 V CA -0.610 61.706 62.300 0.026 0.000 0.957 255 V CB 2.093 33.870 31.823 -0.077 0.000 1.018 255 V HN 0.882 nan 8.190 nan 0.000 0.452 256 S N 1.997 117.666 115.700 -0.053 0.000 2.713 256 S HA 0.353 4.822 4.470 -0.000 0.000 0.283 256 S C 1.034 175.577 174.600 -0.095 0.000 1.161 256 S CA -0.565 57.597 58.200 -0.063 0.000 0.999 256 S CB 1.247 64.405 63.200 -0.070 0.000 1.039 256 S HN 0.647 nan 8.310 nan 0.000 0.548 257 K N 1.583 121.936 120.400 -0.078 0.000 2.057 257 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 257 K C 2.033 178.565 176.600 -0.113 0.000 1.049 257 K CA 1.401 57.639 56.287 -0.082 0.000 0.931 257 K CB -0.420 32.046 32.500 -0.057 0.000 0.714 257 K HN 0.598 nan 8.250 nan 0.000 0.440 258 R N -0.545 119.888 120.500 -0.112 0.000 2.189 258 R HA -0.048 4.292 4.340 -0.000 0.000 0.223 258 R C 2.245 178.409 176.300 -0.227 0.000 1.092 258 R CA 1.045 57.064 56.100 -0.134 0.000 0.989 258 R CB -0.216 30.020 30.300 -0.106 0.000 0.876 258 R HN 0.240 nan 8.270 nan 0.000 0.457 259 G N 0.330 108.983 108.800 -0.246 0.000 2.459 259 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.213 259 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.213 259 G C 1.006 175.647 174.900 -0.432 0.000 1.155 259 G CA 0.108 44.963 45.100 -0.409 0.000 0.811 259 G HN 0.191 nan 8.290 nan 0.000 0.534 260 D N 1.273 121.509 120.400 -0.273 0.000 2.084 260 D HA -0.104 4.536 4.640 -0.000 0.000 0.194 260 D C 2.792 178.951 176.300 -0.234 0.000 0.990 260 D CA 1.291 55.159 54.000 -0.220 0.000 0.826 260 D CB -0.031 40.685 40.800 -0.141 0.000 0.971 260 D HN 0.188 nan 8.370 nan 0.000 0.453 261 A N 0.899 123.593 122.820 -0.210 0.000 1.917 261 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 261 A C 2.337 179.764 177.584 -0.260 0.000 1.182 261 A CA 2.467 54.393 52.037 -0.184 0.000 0.633 261 A CB -1.281 17.636 19.000 -0.139 0.000 0.819 261 A HN 0.408 nan 8.150 nan 0.000 0.448 262 G N 0.149 108.686 108.800 -0.439 0.000 2.552 262 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 262 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 262 G C 1.528 176.079 174.900 -0.581 0.000 1.240 262 G CA 1.194 45.857 45.100 -0.728 0.000 0.796 262 G HN 0.461 nan 8.290 nan 0.000 0.568 263 I N 0.377 120.590 120.570 -0.595 0.000 2.068 263 I HA -0.260 3.910 4.170 -0.000 0.000 0.238 263 I C 3.044 179.045 176.117 -0.192 0.000 1.046 263 I CA 1.508 62.615 61.300 -0.320 0.000 1.306 263 I CB -0.384 37.449 38.000 -0.278 0.000 1.023 263 I HN 0.081 nan 8.210 nan 0.000 0.399 264 R N 1.116 121.508 120.500 -0.180 0.000 2.178 264 R HA -0.244 4.096 4.340 -0.000 0.000 0.257 264 R C 2.127 178.372 176.300 -0.091 0.000 1.163 264 R CA 1.671 57.701 56.100 -0.116 0.000 0.981 264 R CB -0.812 29.423 30.300 -0.109 0.000 0.878 264 R HN 0.528 nan 8.270 nan 0.000 0.454 265 K N -0.136 120.200 120.400 -0.107 0.000 2.025 265 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 265 K C 2.171 178.751 176.600 -0.033 0.000 1.049 265 K CA 1.353 57.602 56.287 -0.064 0.000 0.933 265 K CB -0.125 32.337 32.500 -0.063 0.000 0.714 265 K HN 0.170 nan 8.250 nan 0.000 0.438 266 A N 1.537 124.339 122.820 -0.031 0.000 1.968 266 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 266 A C 1.856 179.439 177.584 -0.001 0.000 1.169 266 A CA 1.132 53.174 52.037 0.007 0.000 0.638 266 A CB -0.250 18.775 19.000 0.043 0.000 0.812 266 A HN 0.240 nan 8.150 nan 0.000 0.446 267 E N 0.526 120.713 120.200 -0.020 0.000 2.058 267 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 267 E C 2.410 179.004 176.600 -0.011 0.000 0.997 267 E CA 1.760 58.150 56.400 -0.017 0.000 0.801 267 E CB -0.327 29.354 29.700 -0.032 0.000 0.746 267 E HN 0.786 nan 8.360 nan 0.000 0.450 268 S N 1.130 116.820 115.700 -0.016 0.000 2.400 268 S HA -0.107 4.363 4.470 -0.000 0.000 0.232 268 S C 1.656 176.255 174.600 -0.002 0.000 1.025 268 S CA 0.861 59.055 58.200 -0.010 0.000 0.993 268 S CB -0.098 63.094 63.200 -0.014 0.000 0.808 268 S HN 0.004 nan 8.310 nan 0.000 0.478 269 K N 1.914 122.316 120.400 0.002 0.000 2.632 269 K HA 0.158 4.478 4.320 -0.000 0.000 0.196 269 K C 0.961 177.569 176.600 0.013 0.000 1.023 269 K CA 0.549 56.842 56.287 0.010 0.000 1.098 269 K CB -1.125 31.385 32.500 0.017 0.000 0.862 269 K HN 0.667 nan 8.250 nan 0.000 0.504 270 G N 2.241 111.047 108.800 0.010 0.000 2.392 270 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 270 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 270 G C -0.257 174.654 174.900 0.018 0.000 0.920 270 G CA 0.463 45.571 45.100 0.013 0.000 1.316 270 G HN 0.459 nan 8.290 nan 0.000 0.416 271 I N 0.998 121.578 120.570 0.018 0.000 2.739 271 I HA 0.501 4.671 4.170 -0.000 0.000 0.288 271 I C -0.743 175.384 176.117 0.018 0.000 1.582 271 I CA -1.189 60.125 61.300 0.024 0.000 1.035 271 I CB 1.681 39.701 38.000 0.032 0.000 1.432 271 I HN 0.562 nan 8.210 nan 0.000 0.444 272 V N 7.863 127.788 119.914 0.019 0.000 2.465 272 V HA 0.669 4.789 4.120 -0.000 0.000 0.279 272 V C -1.210 174.886 176.094 0.004 0.000 1.045 272 V CA 0.054 62.358 62.300 0.006 0.000 0.938 272 V CB 1.602 33.428 31.823 0.006 0.000 0.986 272 V HN 0.545 nan 8.190 nan 0.000 0.467 273 V N 7.513 127.421 119.914 -0.011 0.000 2.487 273 V HA 0.662 4.781 4.120 -0.000 0.000 0.298 273 V C -0.582 175.487 176.094 -0.042 0.000 1.028 273 V CA -0.215 62.084 62.300 -0.001 0.000 0.860 273 V CB 2.131 33.963 31.823 0.015 0.000 0.991 273 V HN 0.808 nan 8.190 nan 0.000 0.427 274 V N 7.169 127.056 119.914 -0.045 0.000 2.547 274 V HA 0.592 4.712 4.120 -0.000 0.000 0.299 274 V C 0.135 176.241 176.094 0.019 0.000 1.040 274 V CA -0.810 61.417 62.300 -0.121 0.000 0.913 274 V CB 1.902 33.553 31.823 -0.287 0.000 0.992 274 V HN 0.860 nan 8.190 nan 0.000 0.449 275 R N 2.041 122.554 120.500 0.022 0.000 2.207 275 R HA 0.587 4.927 4.340 -0.000 0.000 0.334 275 R C -0.175 176.167 176.300 0.070 0.000 1.013 275 R CA 0.067 56.249 56.100 0.137 0.000 0.858 275 R CB 1.469 31.856 30.300 0.144 0.000 1.094 275 R HN 0.799 nan 8.270 nan 0.000 0.457 276 S N 1.108 116.830 115.700 0.036 0.000 2.759 276 S HA 0.560 5.030 4.470 -0.000 0.000 0.310 276 S C -0.884 173.646 174.600 -0.118 0.000 1.123 276 S CA -0.567 57.628 58.200 -0.008 0.000 0.959 276 S CB 1.828 65.045 63.200 0.028 0.000 1.172 276 S HN 0.441 nan 8.310 nan 0.000 0.539 277 S N -0.484 115.163 115.700 -0.088 0.000 2.536 277 S HA 0.444 4.914 4.470 -0.000 0.000 0.298 277 S C 0.668 175.200 174.600 -0.114 0.000 1.083 277 S CA -0.773 57.349 58.200 -0.130 0.000 0.995 277 S CB 1.097 64.255 63.200 -0.071 0.000 1.058 277 S HN 0.773 nan 8.310 nan 0.000 0.488 278 R N 1.309 121.712 120.500 -0.162 0.000 2.297 278 R HA 0.063 4.403 4.340 -0.000 0.000 0.197 278 R C 1.465 177.746 176.300 -0.032 0.000 0.943 278 R CA 1.193 57.232 56.100 -0.101 0.000 1.038 278 R CB -1.095 29.052 30.300 -0.255 0.000 0.957 278 R HN 0.671 nan 8.270 nan 0.000 0.484 279 T N -2.620 111.908 114.554 -0.043 0.000 3.007 279 T HA 0.085 4.435 4.350 -0.000 0.000 0.270 279 T C 1.555 176.250 174.700 -0.008 0.000 1.107 279 T CA 0.776 62.864 62.100 -0.020 0.000 1.118 279 T CB -0.079 68.774 68.868 -0.025 0.000 0.889 279 T HN 0.513 nan 8.240 nan 0.000 0.506 280 G N 0.619 109.415 108.800 -0.005 0.000 2.132 280 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.234 280 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.234 280 G C 0.168 175.066 174.900 -0.004 0.000 0.989 280 G CA 0.226 45.325 45.100 -0.001 0.000 0.676 280 G HN 1.950 nan 8.290 nan 0.000 0.522 281 S N -2.348 113.350 115.700 -0.004 0.000 2.751 281 S HA 0.753 5.223 4.470 -0.000 0.000 0.289 281 S C 0.239 174.836 174.600 -0.004 0.000 0.965 281 S CA 0.693 58.890 58.200 -0.005 0.000 0.855 281 S CB 1.347 64.535 63.200 -0.020 0.000 1.068 281 S HN 2.764 nan 8.310 nan 0.000 0.462 282 G N 0.928 109.730 108.800 0.002 0.000 2.353 282 G HA2 0.301 4.261 3.960 -0.000 0.000 0.615 282 G HA3 0.301 4.261 3.960 -0.000 0.000 0.615 282 G C -1.484 173.433 174.900 0.028 0.000 1.280 282 G CA -0.487 44.616 45.100 0.006 0.000 1.000 282 G HN 1.290 nan 8.290 nan 0.000 0.516 283 I N -0.438 120.151 120.570 0.031 0.000 2.525 283 I HA 0.547 4.717 4.170 -0.000 0.000 0.301 283 I C 0.180 176.328 176.117 0.052 0.000 0.992 283 I CA -1.162 60.171 61.300 0.054 0.000 1.162 283 I CB 2.185 40.217 38.000 0.054 0.000 1.332 283 I HN 0.311 nan 8.210 nan 0.000 0.458 284 V N 6.811 126.771 119.914 0.076 0.000 2.239 284 V HA 0.264 4.384 4.120 -0.000 0.000 0.267 284 V C -2.158 173.986 176.094 0.083 0.000 1.056 284 V CA -1.599 60.741 62.300 0.067 0.000 0.830 284 V CB 0.397 32.260 31.823 0.067 0.000 1.090 284 V HN 0.536 nan 8.190 nan 0.000 0.459 285 P HA 0.162 nan 4.420 nan 0.000 0.267 285 P C -2.310 175.028 177.300 0.063 0.000 1.200 285 P CA -0.733 62.405 63.100 0.064 0.000 0.772 285 P CB -0.115 31.609 31.700 0.039 0.000 0.855 286 P HA 0.083 nan 4.420 nan 0.000 0.270 286 P C -0.388 176.934 177.300 0.038 0.000 1.227 286 P CA 0.796 63.933 63.100 0.062 0.000 0.788 286 P CB 0.443 32.183 31.700 0.067 0.000 0.926 287 D N -0.185 120.232 120.400 0.029 0.000 2.492 287 D HA 0.158 4.798 4.640 -0.000 0.000 0.229 287 D C 0.654 176.960 176.300 0.011 0.000 1.345 287 D CA -0.339 53.672 54.000 0.018 0.000 0.912 287 D CB 0.307 41.117 40.800 0.017 0.000 1.526 287 D HN 0.220 nan 8.370 nan 0.000 0.505 288 A N 1.384 124.210 122.820 0.009 0.000 2.204 288 A HA -0.031 4.289 4.320 -0.000 0.000 0.220 288 A C 1.753 179.335 177.584 -0.003 0.000 1.165 288 A CA 1.813 53.852 52.037 0.004 0.000 0.671 288 A CB -0.189 18.813 19.000 0.004 0.000 0.792 288 A HN 0.461 nan 8.150 nan 0.000 0.473 289 G N -1.566 107.232 108.800 -0.004 0.000 3.371 289 G HA2 0.396 4.356 3.960 -0.000 0.000 0.248 289 G HA3 0.396 4.356 3.960 -0.000 0.000 0.248 289 G C 0.194 175.084 174.900 -0.015 0.000 1.161 289 G CA -0.201 44.893 45.100 -0.010 0.000 0.796 289 G HN 0.552 nan 8.290 nan 0.000 0.539 290 Q N 0.344 120.136 119.800 -0.015 0.000 2.268 290 Q HA 0.254 4.594 4.340 -0.000 0.000 0.266 290 Q C -2.631 173.352 176.000 -0.029 0.000 1.006 290 Q CA -1.751 54.038 55.803 -0.023 0.000 0.824 290 Q CB 2.792 31.526 28.738 -0.008 0.000 1.306 290 Q HN -0.026 nan 8.270 nan 0.000 0.424 291 P HA -0.057 nan 4.420 nan 0.000 0.273 291 P C 0.426 177.696 177.300 -0.050 0.000 1.237 291 P CA 0.834 63.898 63.100 -0.060 0.000 0.813 291 P CB 0.168 31.810 31.700 -0.097 0.000 0.930 292 G N -1.442 107.327 108.800 -0.052 0.000 2.907 292 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.242 292 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.242 292 G C -0.664 174.210 174.900 -0.043 0.000 1.448 292 G CA -0.473 44.599 45.100 -0.046 0.000 0.911 292 G HN 0.473 nan 8.290 nan 0.000 0.553 293 L N -0.933 120.247 121.223 -0.071 0.000 2.635 293 L HA 0.774 5.114 4.340 -0.000 0.000 0.250 293 L C 0.945 177.758 176.870 -0.096 0.000 1.117 293 L CA -0.201 54.580 54.840 -0.099 0.000 0.834 293 L CB 1.246 43.197 42.059 -0.179 0.000 1.544 293 L HN 1.257 nan 8.230 nan 0.000 0.511 294 V N -1.698 118.146 119.914 -0.117 0.000 2.525 294 V HA 0.878 4.998 4.120 -0.000 0.000 0.299 294 V C -0.253 175.795 176.094 -0.076 0.000 1.034 294 V CA -1.198 61.069 62.300 -0.055 0.000 0.863 294 V CB 0.874 32.717 31.823 0.033 0.000 0.999 294 V HN 0.796 nan 8.190 nan 0.000 0.423 295 A N 3.083 125.901 122.820 -0.003 0.000 2.440 295 A HA 0.325 4.645 4.320 -0.000 0.000 0.251 295 A C 0.943 178.667 177.584 0.233 0.000 1.089 295 A CA 0.220 52.396 52.037 0.232 0.000 0.779 295 A CB 0.333 19.498 19.000 0.275 0.000 1.022 295 A HN 1.063 nan 8.150 nan 0.000 0.492 296 D N 1.595 122.179 120.400 0.307 0.000 2.003 296 D HA -0.137 4.503 4.640 -0.000 0.000 0.251 296 D C 1.158 177.569 176.300 0.185 0.000 1.063 296 D CA 2.273 56.429 54.000 0.260 0.000 0.968 296 D CB 0.134 41.115 40.800 0.301 0.000 1.349 296 D HN 0.626 nan 8.370 nan 0.000 0.514 297 S N -0.048 115.748 115.700 0.160 0.000 2.668 297 S HA 0.389 4.859 4.470 -0.000 0.000 0.244 297 S C 0.005 174.657 174.600 0.087 0.000 1.140 297 S CA -0.727 57.542 58.200 0.116 0.000 1.134 297 S CB -0.323 62.948 63.200 0.119 0.000 0.954 297 S HN 0.173 nan 8.310 nan 0.000 0.490 298 L N 2.711 123.984 121.223 0.084 0.000 2.309 298 L HA 0.588 4.928 4.340 -0.000 0.000 0.282 298 L C 0.711 177.603 176.870 0.036 0.000 1.036 298 L CA -0.633 54.215 54.840 0.014 0.000 0.806 298 L CB 1.829 43.884 42.059 -0.006 0.000 1.220 298 L HN 0.492 nan 8.230 nan 0.000 0.429 299 S N 1.811 117.507 115.700 -0.007 0.000 2.603 299 S HA 0.305 4.775 4.470 -0.000 0.000 0.268 299 S C -1.917 172.707 174.600 0.038 0.000 1.317 299 S CA -1.098 57.111 58.200 0.014 0.000 1.012 299 S CB 1.203 64.404 63.200 0.001 0.000 0.926 299 S HN 0.399 nan 8.310 nan 0.000 0.539 300 P HA -0.236 nan 4.420 nan 0.000 0.219 300 P C 1.556 178.903 177.300 0.078 0.000 1.158 300 P CA 2.525 65.668 63.100 0.071 0.000 0.895 300 P CB -0.209 31.533 31.700 0.069 0.000 0.792 301 A N -0.651 122.205 122.820 0.060 0.000 1.873 301 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 301 A C 2.051 179.680 177.584 0.075 0.000 1.186 301 A CA 1.527 53.604 52.037 0.067 0.000 0.616 301 A CB -0.865 18.171 19.000 0.059 0.000 0.823 301 A HN 0.078 nan 8.150 nan 0.000 0.442 302 K N 0.464 120.876 120.400 0.019 0.000 2.097 302 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 302 K C 2.177 178.813 176.600 0.060 0.000 1.049 302 K CA 1.487 57.749 56.287 -0.042 0.000 0.933 302 K CB -0.607 31.689 32.500 -0.340 0.000 0.717 302 K HN 0.432 nan 8.250 nan 0.000 0.442 303 S N 1.111 116.863 115.700 0.086 0.000 2.399 303 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 303 S C 1.994 176.730 174.600 0.227 0.000 1.022 303 S CA 1.090 59.422 58.200 0.219 0.000 0.983 303 S CB -0.122 63.262 63.200 0.306 0.000 0.803 303 S HN 0.355 nan 8.310 nan 0.000 0.480 304 R N 0.989 121.581 120.500 0.154 0.000 2.092 304 R HA -0.014 4.326 4.340 -0.000 0.000 0.231 304 R C 1.842 178.199 176.300 0.096 0.000 1.119 304 R CA 1.166 57.341 56.100 0.125 0.000 0.970 304 R CB -0.235 30.126 30.300 0.102 0.000 0.864 304 R HN 0.264 nan 8.270 nan 0.000 0.440 305 I N 1.168 121.800 120.570 0.104 0.000 2.394 305 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 305 I C 2.140 178.187 176.117 -0.117 0.000 1.136 305 I CA 0.820 62.154 61.300 0.056 0.000 1.425 305 I CB -0.936 37.158 38.000 0.156 0.000 1.079 305 I HN 0.290 nan 8.210 nan 0.000 0.425 306 L N 0.074 121.254 121.223 -0.072 0.000 2.395 306 L HA -0.027 4.313 4.340 -0.000 0.000 0.218 306 L C 1.943 178.719 176.870 -0.156 0.000 1.130 306 L CA 1.228 55.905 54.840 -0.271 0.000 0.826 306 L CB -0.396 41.433 42.059 -0.383 0.000 0.941 306 L HN 0.088 nan 8.230 nan 0.000 0.451 307 L N -1.454 119.789 121.223 0.034 0.000 2.249 307 L HA 0.059 4.399 4.340 -0.000 0.000 0.207 307 L C 2.168 179.025 176.870 -0.022 0.000 1.090 307 L CA 1.294 56.180 54.840 0.077 0.000 0.802 307 L CB -0.264 41.880 42.059 0.141 0.000 0.947 307 L HN 0.208 nan 8.230 nan 0.000 0.453 308 M N -1.081 118.491 119.600 -0.047 0.000 2.066 308 M HA -0.248 4.232 4.480 -0.000 0.000 0.259 308 M C 2.183 178.407 176.300 -0.126 0.000 1.074 308 M CA 2.027 57.298 55.300 -0.048 0.000 1.114 308 M CB -0.741 31.852 32.600 -0.011 0.000 1.306 308 M HN 0.188 nan 8.290 nan 0.000 0.411 309 L N 0.133 121.188 121.223 -0.281 0.000 2.043 309 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 309 L C 2.897 179.575 176.870 -0.320 0.000 1.075 309 L CA 1.285 55.868 54.840 -0.427 0.000 0.752 309 L CB -1.138 40.377 42.059 -0.908 0.000 0.891 309 L HN 0.357 nan 8.230 nan 0.000 0.432 310 A N 0.048 122.664 122.820 -0.340 0.000 1.883 310 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 310 A C 1.983 179.546 177.584 -0.035 0.000 1.186 310 A CA 1.628 53.565 52.037 -0.167 0.000 0.624 310 A CB -0.661 18.282 19.000 -0.095 0.000 0.822 310 A HN 0.301 nan 8.150 nan 0.000 0.444 311 L N 0.763 121.972 121.223 -0.023 0.000 2.622 311 L HA -0.025 4.315 4.340 -0.000 0.000 0.233 311 L C 2.429 179.308 176.870 0.014 0.000 1.156 311 L CA 1.904 56.751 54.840 0.011 0.000 0.866 311 L CB -1.023 41.046 42.059 0.017 0.000 0.980 311 L HN 0.676 nan 8.230 nan 0.000 0.448 312 T N -5.432 109.127 114.554 0.008 0.000 3.054 312 T HA -0.010 4.339 4.350 -0.000 0.000 0.259 312 T C 1.668 176.384 174.700 0.027 0.000 1.092 312 T CA 0.404 62.515 62.100 0.018 0.000 1.121 312 T CB 0.054 68.931 68.868 0.015 0.000 0.912 312 T HN 0.199 nan 8.240 nan 0.000 0.489 313 K N 0.207 120.627 120.400 0.034 0.000 2.355 313 K HA 0.291 4.611 4.320 -0.000 0.000 0.198 313 K C 0.381 177.010 176.600 0.048 0.000 1.039 313 K CA 0.119 56.422 56.287 0.027 0.000 1.075 313 K CB 0.951 33.447 32.500 -0.007 0.000 0.870 313 K HN 0.351 nan 8.250 nan 0.000 0.540 314 T N -2.298 112.291 114.554 0.057 0.000 2.658 314 T HA 0.098 4.448 4.350 -0.000 0.000 0.305 314 T C -0.519 174.220 174.700 0.066 0.000 1.551 314 T CA -0.227 61.918 62.100 0.075 0.000 0.985 314 T CB 1.598 70.543 68.868 0.130 0.000 1.731 314 T HN -0.085 nan 8.240 nan 0.000 0.486 315 T N 0.355 114.949 114.554 0.067 0.000 3.092 315 T HA 0.264 4.614 4.350 -0.000 0.000 0.273 315 T C 0.094 174.828 174.700 0.057 0.000 0.898 315 T CA 0.032 62.165 62.100 0.054 0.000 0.868 315 T CB -0.238 68.653 68.868 0.040 0.000 1.228 315 T HN 0.560 nan 8.240 nan 0.000 0.555 316 N N 2.778 121.518 118.700 0.067 0.000 2.440 316 N HA 0.096 4.836 4.740 -0.000 0.000 0.265 316 N C -1.851 173.700 175.510 0.069 0.000 1.239 316 N CA -0.984 52.103 53.050 0.061 0.000 0.909 316 N CB 1.752 40.277 38.487 0.064 0.000 1.066 316 N HN 0.162 nan 8.380 nan 0.000 0.474 317 P HA -0.107 nan 4.420 nan 0.000 0.214 317 P C 0.965 178.296 177.300 0.052 0.000 1.163 317 P CA 1.854 64.978 63.100 0.039 0.000 0.883 317 P CB 0.010 31.721 31.700 0.018 0.000 0.788 318 A N -0.583 122.263 122.820 0.044 0.000 1.940 318 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 318 A C 2.310 179.927 177.584 0.055 0.000 1.190 318 A CA 2.543 54.607 52.037 0.044 0.000 0.647 318 A CB -1.899 17.120 19.000 0.032 0.000 0.821 318 A HN 0.085 nan 8.150 nan 0.000 0.457 319 V N 0.057 120.014 119.914 0.071 0.000 2.379 319 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 319 V C 2.356 178.547 176.094 0.163 0.000 1.044 319 V CA 1.725 64.061 62.300 0.060 0.000 1.036 319 V CB -0.770 31.112 31.823 0.098 0.000 0.664 319 V HN 0.591 nan 8.190 nan 0.000 0.453 320 I N 0.336 121.082 120.570 0.293 0.000 2.361 320 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 320 I C 2.457 178.786 176.117 0.353 0.000 1.133 320 I CA 1.410 62.981 61.300 0.452 0.000 1.413 320 I CB -0.393 37.755 38.000 0.246 0.000 1.073 320 I HN 0.333 nan 8.210 nan 0.000 0.424 321 Q N 0.995 120.886 119.800 0.152 0.000 2.515 321 Q HA -0.156 4.184 4.340 -0.000 0.000 0.212 321 Q C 0.872 176.926 176.000 0.090 0.000 0.970 321 Q CA 1.319 57.160 55.803 0.063 0.000 0.941 321 Q CB -0.143 28.611 28.738 0.027 0.000 0.998 321 Q HN 0.449 nan 8.270 nan 0.000 0.518 322 D N -2.058 118.418 120.400 0.127 0.000 2.422 322 D HA 0.015 4.655 4.640 -0.000 0.000 0.218 322 D C 0.674 177.081 176.300 0.179 0.000 1.047 322 D CA 0.303 54.369 54.000 0.110 0.000 0.885 322 D CB -0.104 40.678 40.800 -0.029 0.000 1.035 322 D HN 0.252 nan 8.370 nan 0.000 0.502 323 Y N -0.116 120.368 120.300 0.307 0.000 2.242 323 Y HA -0.059 4.490 4.550 -0.000 0.000 0.291 323 Y C 1.769 177.860 175.900 0.319 0.000 1.137 323 Y CA 0.715 59.056 58.100 0.403 0.000 1.181 323 Y CB -0.437 38.204 38.460 0.302 0.000 0.989 323 Y HN -0.070 nan 8.280 nan 0.000 0.527 324 F N -1.221 118.864 119.950 0.226 0.000 2.451 324 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 324 F C 1.964 177.788 175.800 0.041 0.000 1.101 324 F CA 1.158 59.204 58.000 0.076 0.000 1.436 324 F CB -0.207 38.747 39.000 -0.076 0.000 1.074 324 F HN 0.221 nan 8.300 nan 0.000 0.553 325 H N -2.203 117.044 119.070 0.294 0.000 2.592 325 H HA 0.406 4.962 4.556 -0.000 0.000 0.265 325 H C 1.938 177.343 175.328 0.128 0.000 0.955 325 H CA 0.825 56.983 56.048 0.183 0.000 1.175 325 H CB 0.160 30.005 29.762 0.137 0.000 1.433 325 H HN 0.225 nan 8.280 nan 0.000 0.537 326 A N -0.504 122.466 122.820 0.249 0.000 2.127 326 A HA 0.180 4.500 4.320 -0.000 0.000 0.204 326 A C 0.289 177.853 177.584 -0.033 0.000 1.243 326 A CA -0.067 52.018 52.037 0.080 0.000 0.887 326 A CB 0.182 19.185 19.000 0.004 0.000 0.933 326 A HN 0.093 nan 8.150 nan 0.000 0.479 327 Y N 0.000 120.382 120.300 0.136 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.172 58.100 0.120 0.000 1.940 327 Y CB 0.000 38.543 38.460 0.139 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758