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 3ifa_1_B DATA FIRST_RESID 8 DATA SEQUENCE TDMLTLTRYV MEKGRQAKGT GELTQLLNSM LTAIKAISSA VRKAGLAHLY DATA SEQUENCE GIAGXXXXXX XQVKKLDVLS NSLVINMLQS SYSTCVLVSE ENKDAIITAK DATA SEQUENCE EKRGKYVVCF DPLDGSSNID CLASIGTIFA IYRKTSXDEP SEKDALQCGR DATA SEQUENCE NIVAAGYALY GSATLVALST GQGVDLFMLD PALGEFVLVE KDVKIKKKGK DATA SEQUENCE IYSLNEGYAK YFDAATTEYV QKKKFPEDGS APYGARYVGS MVADVHRTLV DATA SEQUENCE YGGIFLYPAN QKSPKGKLRL LYECNPVAYI IEQAGGLATT GTQPVLDVKP DATA SEQUENCE EAIHQRVPLI LGSPEDVQEY LTCVQKNQA 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.760 174.700 0.100 0.000 1.109 8 T CA 0.000 62.177 62.100 0.128 0.000 1.349 8 T CB 0.000 68.911 68.868 0.072 0.000 0.612 9 D N 1.262 121.711 120.400 0.082 0.000 2.348 9 D HA 0.054 4.696 4.640 0.002 0.000 0.216 9 D C 1.723 178.074 176.300 0.085 0.000 0.970 9 D CA 0.588 54.628 54.000 0.066 0.000 0.889 9 D CB 0.089 40.917 40.800 0.047 0.000 0.912 9 D HN 0.287 nan 8.370 nan 0.000 0.524 10 M N 0.029 119.709 119.600 0.132 0.000 2.296 10 M HA -0.099 4.382 4.480 0.002 0.000 0.265 10 M C 1.934 178.325 176.300 0.152 0.000 1.064 10 M CA 0.421 55.813 55.300 0.153 0.000 1.109 10 M CB -0.282 32.454 32.600 0.226 0.000 1.396 10 M HN 0.157 nan 8.290 nan 0.000 0.430 11 L N -0.575 120.733 121.223 0.142 0.000 3.363 11 L HA -0.285 4.056 4.340 0.002 0.000 0.346 11 L C 0.626 177.587 176.870 0.151 0.000 3.762 11 L CA 2.449 57.355 54.840 0.110 0.000 1.796 11 L CB -1.928 40.177 42.059 0.078 0.000 3.000 11 L HN 0.510 nan 8.230 nan 0.000 0.779 12 T N -1.679 112.973 114.554 0.163 0.000 2.928 12 T HA 0.445 4.796 4.350 0.002 0.000 0.284 12 T C 0.984 175.806 174.700 0.204 0.000 1.008 12 T CA -0.035 62.169 62.100 0.172 0.000 1.057 12 T CB 2.110 71.045 68.868 0.112 0.000 1.018 12 T HN 0.319 nan 8.240 nan 0.000 0.493 13 L N 2.309 123.616 121.223 0.141 0.000 2.046 13 L HA 0.008 4.349 4.340 0.002 0.000 0.208 13 L C 2.562 179.413 176.870 -0.032 0.000 1.077 13 L CA 2.132 56.896 54.840 -0.127 0.000 0.747 13 L CB -1.499 40.261 42.059 -0.498 0.000 0.896 13 L HN 0.976 nan 8.230 nan 0.000 0.432 14 T N -0.300 114.262 114.554 0.015 0.000 2.684 14 T HA -0.193 4.158 4.350 0.002 0.000 0.267 14 T C 2.004 176.728 174.700 0.040 0.000 1.036 14 T CA 1.683 63.791 62.100 0.013 0.000 1.148 14 T CB -0.214 68.667 68.868 0.021 0.000 0.863 14 T HN 0.367 nan 8.240 nan 0.000 0.436 15 R N -0.445 120.101 120.500 0.077 0.000 2.075 15 R HA -0.051 4.290 4.340 0.002 0.000 0.232 15 R C 2.327 178.690 176.300 0.105 0.000 1.126 15 R CA 1.242 57.389 56.100 0.079 0.000 0.963 15 R CB -0.536 29.817 30.300 0.088 0.000 0.858 15 R HN 0.465 nan 8.270 nan 0.000 0.435 16 Y N 1.374 121.697 120.300 0.039 0.000 2.145 16 Y HA -0.243 4.308 4.550 0.002 0.000 0.286 16 Y C 2.232 178.143 175.900 0.019 0.000 1.145 16 Y CA 1.437 59.576 58.100 0.065 0.000 1.148 16 Y CB -0.249 38.316 38.460 0.174 0.000 0.981 16 Y HN -0.251 nan 8.280 nan 0.000 0.507 17 V N 0.253 120.239 119.914 0.121 0.000 2.407 17 V HA -0.346 3.775 4.120 0.002 0.000 0.248 17 V C 2.345 178.406 176.094 -0.056 0.000 1.055 17 V CA 2.124 64.425 62.300 0.002 0.000 1.049 17 V CB -0.693 31.111 31.823 -0.031 0.000 0.662 17 V HN 0.560 nan 8.190 nan 0.000 0.455 18 M N 0.359 119.936 119.600 -0.037 0.000 2.132 18 M HA -0.123 4.358 4.480 0.002 0.000 0.263 18 M C 1.925 178.189 176.300 -0.061 0.000 1.065 18 M CA 1.926 57.202 55.300 -0.040 0.000 1.122 18 M CB -0.497 32.091 32.600 -0.020 0.000 1.365 18 M HN 0.242 nan 8.290 nan 0.000 0.411 19 E N 0.097 120.246 120.200 -0.085 0.000 2.106 19 E HA -0.145 4.206 4.350 0.002 0.000 0.192 19 E C 1.806 178.317 176.600 -0.147 0.000 0.984 19 E CA 1.295 57.630 56.400 -0.109 0.000 0.806 19 E CB -0.087 29.540 29.700 -0.121 0.000 0.750 19 E HN 0.330 nan 8.360 nan 0.000 0.458 20 K N -0.525 119.748 120.400 -0.211 0.000 2.097 20 K HA 0.000 4.321 4.320 0.002 0.000 0.205 20 K C 2.094 178.637 176.600 -0.096 0.000 1.050 20 K CA 1.139 57.315 56.287 -0.185 0.000 0.938 20 K CB -0.773 31.594 32.500 -0.222 0.000 0.718 20 K HN 0.277 nan 8.250 nan 0.000 0.442 21 G N 1.460 110.215 108.800 -0.076 0.000 2.418 21 G HA2 -0.256 3.705 3.960 0.002 0.000 0.217 21 G HA3 -0.256 3.705 3.960 0.002 0.000 0.217 21 G C 1.667 176.547 174.900 -0.034 0.000 1.158 21 G CA 0.449 45.522 45.100 -0.044 0.000 0.771 21 G HN 0.280 nan 8.290 nan 0.000 0.545 22 R N 0.011 120.487 120.500 -0.041 0.000 2.073 22 R HA -0.072 4.269 4.340 0.002 0.000 0.234 22 R C 2.807 179.089 176.300 -0.031 0.000 1.134 22 R CA 1.583 57.664 56.100 -0.031 0.000 0.952 22 R CB -0.389 29.891 30.300 -0.033 0.000 0.850 22 R HN 0.424 nan 8.270 nan 0.000 0.433 23 Q N 0.088 119.862 119.800 -0.044 0.000 2.124 23 Q HA -0.088 4.253 4.340 0.002 0.000 0.202 23 Q C 2.050 178.036 176.000 -0.023 0.000 0.977 23 Q CA 1.504 57.284 55.803 -0.037 0.000 0.850 23 Q CB -0.091 28.615 28.738 -0.053 0.000 0.901 23 Q HN 0.379 nan 8.270 nan 0.000 0.429 24 A N 0.876 123.683 122.820 -0.022 0.000 2.209 24 A HA -0.099 4.222 4.320 0.002 0.000 0.212 24 A C 0.419 178.005 177.584 0.002 0.000 1.158 24 A CA 0.489 52.522 52.037 -0.006 0.000 0.742 24 A CB -0.161 18.838 19.000 -0.003 0.000 0.790 24 A HN 0.327 nan 8.150 nan 0.000 0.472 25 K N -1.168 119.230 120.400 -0.003 0.000 3.071 25 K HA -0.165 4.156 4.320 0.002 0.000 0.265 25 K C 0.617 177.224 176.600 0.011 0.000 1.060 25 K CA 0.190 56.479 56.287 0.002 0.000 0.767 25 K CB -2.266 30.236 32.500 0.004 0.000 1.241 25 K HN 0.658 nan 8.250 nan 0.000 0.486 26 G N 0.498 109.306 108.800 0.012 0.000 2.594 26 G HA2 0.163 4.124 3.960 0.002 0.000 0.243 26 G HA3 0.163 4.124 3.960 0.002 0.000 0.243 26 G C 1.138 176.052 174.900 0.023 0.000 1.229 26 G CA 0.130 45.246 45.100 0.027 0.000 0.843 26 G HN 0.292 nan 8.290 nan 0.000 0.578 27 T N -2.549 112.027 114.554 0.037 0.000 3.113 27 T HA 0.320 4.671 4.350 0.002 0.000 0.256 27 T C 1.756 176.471 174.700 0.026 0.000 1.131 27 T CA 0.983 63.100 62.100 0.029 0.000 1.074 27 T CB 0.144 69.034 68.868 0.036 0.000 0.944 27 T HN 2.061 nan 8.240 nan 0.000 0.516 28 G N 0.985 109.803 108.800 0.029 0.000 2.179 28 G HA2 -0.265 3.696 3.960 0.002 0.000 0.220 28 G HA3 -0.265 3.696 3.960 0.002 0.000 0.220 28 G C 0.568 175.487 174.900 0.031 0.000 0.990 28 G CA 0.470 45.580 45.100 0.017 0.000 0.646 28 G HN 0.557 nan 8.290 nan 0.000 0.517 29 E N -0.424 119.821 120.200 0.076 0.000 2.047 29 E HA 0.018 4.369 4.350 0.002 0.000 0.191 29 E C 2.455 179.103 176.600 0.079 0.000 0.987 29 E CA 1.359 57.835 56.400 0.128 0.000 0.799 29 E CB -0.110 29.723 29.700 0.222 0.000 0.752 29 E HN 0.479 nan 8.360 nan 0.000 0.449 30 L N 0.809 122.044 121.223 0.019 0.000 2.056 30 L HA -0.119 4.223 4.340 0.002 0.000 0.207 30 L C 2.286 179.059 176.870 -0.162 0.000 1.078 30 L CA 1.967 56.657 54.840 -0.250 0.000 0.749 30 L CB -0.811 41.055 42.059 -0.321 0.000 0.901 30 L HN 0.119 nan 8.230 nan 0.000 0.433 31 T N -0.629 113.875 114.554 -0.084 0.000 2.665 31 T HA -0.214 4.137 4.350 0.002 0.000 0.268 31 T C 1.846 176.502 174.700 -0.073 0.000 1.035 31 T CA 1.588 63.644 62.100 -0.073 0.000 1.151 31 T CB -0.172 68.669 68.868 -0.045 0.000 0.862 31 T HN 0.389 nan 8.240 nan 0.000 0.438 32 Q N 0.204 119.975 119.800 -0.048 0.000 2.124 32 Q HA -0.030 4.311 4.340 0.002 0.000 0.202 32 Q C 2.411 178.374 176.000 -0.063 0.000 0.977 32 Q CA 0.928 56.709 55.803 -0.037 0.000 0.850 32 Q CB -0.660 28.079 28.738 0.002 0.000 0.901 32 Q HN 0.376 nan 8.270 nan 0.000 0.429 33 L N 0.680 121.852 121.223 -0.086 0.000 1.994 33 L HA -0.158 4.183 4.340 0.002 0.000 0.208 33 L C 2.192 178.950 176.870 -0.187 0.000 1.071 33 L CA 1.547 56.310 54.840 -0.128 0.000 0.745 33 L CB -0.890 41.066 42.059 -0.172 0.000 0.892 33 L HN 0.151 nan 8.230 nan 0.000 0.431 34 L N -0.507 120.599 121.223 -0.195 0.000 2.012 34 L HA -0.284 4.057 4.340 0.002 0.000 0.210 34 L C 2.252 179.003 176.870 -0.199 0.000 1.073 34 L CA 2.035 56.747 54.840 -0.214 0.000 0.748 34 L CB -0.860 41.102 42.059 -0.162 0.000 0.891 34 L HN 0.441 nan 8.230 nan 0.000 0.431 35 N N -0.700 117.916 118.700 -0.140 0.000 2.094 35 N HA -0.185 4.556 4.740 0.002 0.000 0.191 35 N C 1.899 177.339 175.510 -0.116 0.000 1.023 35 N CA 1.481 54.465 53.050 -0.109 0.000 0.857 35 N CB -0.076 38.370 38.487 -0.069 0.000 1.013 35 N HN 0.234 nan 8.380 nan 0.000 0.426 36 S N 0.714 116.338 115.700 -0.126 0.000 2.368 36 S HA -0.130 4.341 4.470 0.002 0.000 0.224 36 S C 1.899 176.388 174.600 -0.186 0.000 1.029 36 S CA 0.972 59.095 58.200 -0.128 0.000 0.988 36 S CB -0.195 62.938 63.200 -0.110 0.000 0.838 36 S HN 0.253 nan 8.310 nan 0.000 0.462 37 M N 1.571 121.006 119.600 -0.275 0.000 2.086 37 M HA 0.031 4.512 4.480 0.002 0.000 0.261 37 M C 1.696 177.813 176.300 -0.305 0.000 1.067 37 M CA 1.366 56.429 55.300 -0.395 0.000 1.116 37 M CB -0.529 31.658 32.600 -0.688 0.000 1.348 37 M HN 0.155 nan 8.290 nan 0.000 0.407 38 L N -0.676 120.395 121.223 -0.254 0.000 2.131 38 L HA -0.176 4.165 4.340 0.002 0.000 0.210 38 L C 2.165 179.033 176.870 -0.004 0.000 1.092 38 L CA 1.802 56.549 54.840 -0.155 0.000 0.759 38 L CB -1.898 40.048 42.059 -0.187 0.000 0.903 38 L HN 0.362 nan 8.230 nan 0.000 0.435 39 T N 0.125 114.657 114.554 -0.037 0.000 2.777 39 T HA -0.118 4.233 4.350 0.002 0.000 0.266 39 T C 2.011 176.703 174.700 -0.014 0.000 1.040 39 T CA 1.273 63.368 62.100 -0.009 0.000 1.141 39 T CB -0.107 68.742 68.868 -0.032 0.000 0.868 39 T HN 0.425 nan 8.240 nan 0.000 0.444 40 A N 1.221 124.003 122.820 -0.062 0.000 1.908 40 A HA -0.084 4.237 4.320 0.002 0.000 0.218 40 A C 2.277 179.861 177.584 -0.001 0.000 1.181 40 A CA 1.417 53.415 52.037 -0.065 0.000 0.627 40 A CB -0.856 18.058 19.000 -0.145 0.000 0.818 40 A HN 0.534 nan 8.150 nan 0.000 0.445 41 I N -0.652 119.944 120.570 0.044 0.000 2.226 41 I HA -0.269 3.902 4.170 0.002 0.000 0.245 41 I C 2.486 178.748 176.117 0.243 0.000 1.100 41 I CA 1.513 62.926 61.300 0.188 0.000 1.374 41 I CB -0.248 37.862 38.000 0.183 0.000 1.057 41 I HN 0.311 nan 8.210 nan 0.000 0.413 42 K N 0.826 121.346 120.400 0.199 0.000 2.057 42 K HA -0.148 4.173 4.320 0.002 0.000 0.207 42 K C 2.283 178.900 176.600 0.030 0.000 1.049 42 K CA 1.528 57.884 56.287 0.115 0.000 0.931 42 K CB -0.285 32.256 32.500 0.067 0.000 0.714 42 K HN 0.300 nan 8.250 nan 0.000 0.440 43 A N 1.568 124.395 122.820 0.011 0.000 1.908 43 A HA -0.162 4.159 4.320 0.002 0.000 0.218 43 A C 2.134 179.686 177.584 -0.054 0.000 1.181 43 A CA 1.375 53.398 52.037 -0.024 0.000 0.627 43 A CB -0.596 18.387 19.000 -0.027 0.000 0.818 43 A HN 0.182 nan 8.150 nan 0.000 0.445 44 I N -1.044 119.491 120.570 -0.058 0.000 2.202 44 I HA -0.200 3.971 4.170 0.002 0.000 0.242 44 I C 2.803 178.717 176.117 -0.339 0.000 1.091 44 I CA 1.384 62.586 61.300 -0.163 0.000 1.368 44 I CB -0.358 37.568 38.000 -0.125 0.000 1.058 44 I HN 0.376 nan 8.210 nan 0.000 0.410 45 S N 0.096 115.626 115.700 -0.283 0.000 2.365 45 S HA -0.277 4.194 4.470 0.002 0.000 0.225 45 S C 2.318 176.824 174.600 -0.157 0.000 1.039 45 S CA 2.203 60.246 58.200 -0.262 0.000 1.033 45 S CB -0.405 62.843 63.200 0.081 0.000 0.887 45 S HN 0.503 nan 8.310 nan 0.000 0.447 46 S N 0.630 116.272 115.700 -0.095 0.000 2.370 46 S HA -0.054 4.417 4.470 0.002 0.000 0.226 46 S C 2.031 176.586 174.600 -0.074 0.000 1.033 46 S CA 1.570 59.729 58.200 -0.067 0.000 1.011 46 S CB -0.731 62.440 63.200 -0.050 0.000 0.852 46 S HN 0.674 nan 8.310 nan 0.000 0.457 47 A N 0.564 123.327 122.820 -0.095 0.000 1.929 47 A HA 0.085 4.406 4.320 0.002 0.000 0.216 47 A C 2.351 179.881 177.584 -0.090 0.000 1.176 47 A CA 1.501 53.491 52.037 -0.079 0.000 0.628 47 A CB -0.897 18.058 19.000 -0.075 0.000 0.816 47 A HN 0.460 nan 8.150 nan 0.000 0.444 48 V N -0.202 119.617 119.914 -0.159 0.000 2.427 48 V HA -0.186 3.935 4.120 0.002 0.000 0.248 48 V C 2.487 178.535 176.094 -0.077 0.000 1.051 48 V CA 2.096 64.306 62.300 -0.150 0.000 1.048 48 V CB -0.718 30.921 31.823 -0.307 0.000 0.666 48 V HN 0.439 nan 8.190 nan 0.000 0.456 49 R N 0.015 120.473 120.500 -0.070 0.000 2.339 49 R HA 0.066 4.407 4.340 0.002 0.000 0.199 49 R C 0.636 176.924 176.300 -0.019 0.000 1.018 49 R CA 0.142 56.224 56.100 -0.029 0.000 1.036 49 R CB -0.145 30.142 30.300 -0.023 0.000 0.899 49 R HN 0.236 nan 8.270 nan 0.000 0.473 50 K N -1.851 118.537 120.400 -0.021 0.000 3.299 50 K HA -0.133 4.188 4.320 0.002 0.000 0.284 50 K C -0.664 175.942 176.600 0.009 0.000 1.235 50 K CA 0.839 57.126 56.287 -0.000 0.000 0.833 50 K CB -2.598 29.905 32.500 0.005 0.000 1.330 50 K HN 0.312 nan 8.250 nan 0.000 0.510 51 A N 0.215 123.034 122.820 -0.000 0.000 2.548 51 A HA 0.443 4.764 4.320 0.002 0.000 0.247 51 A C 1.612 179.215 177.584 0.032 0.000 1.067 51 A CA 1.470 53.514 52.037 0.011 0.000 0.757 51 A CB -0.081 18.916 19.000 -0.005 0.000 0.996 51 A HN 1.331 nan 8.150 nan 0.000 0.504 52 G N 1.234 110.075 108.800 0.069 0.000 2.176 52 G HA2 -0.221 3.741 3.960 0.002 0.000 0.253 52 G HA3 -0.221 3.741 3.960 0.002 0.000 0.253 52 G C 0.770 175.763 174.900 0.156 0.000 0.979 52 G CA 0.594 45.770 45.100 0.126 0.000 0.641 52 G HN 1.414 nan 8.290 nan 0.000 0.530 53 L N 1.049 122.342 121.223 0.115 0.000 2.081 53 L HA 0.243 4.584 4.340 0.002 0.000 0.212 53 L C 2.989 179.976 176.870 0.195 0.000 1.080 53 L CA 3.184 58.114 54.840 0.150 0.000 0.754 53 L CB -0.647 41.461 42.059 0.081 0.000 0.893 53 L HN 0.743 nan 8.230 nan 0.000 0.433 54 A N -1.733 121.151 122.820 0.107 0.000 1.972 54 A HA -0.245 4.076 4.320 0.002 0.000 0.219 54 A C 2.174 179.768 177.584 0.016 0.000 1.169 54 A CA 1.712 53.773 52.037 0.040 0.000 0.635 54 A CB -0.899 18.067 19.000 -0.057 0.000 0.810 54 A HN 0.673 nan 8.150 nan 0.000 0.446 55 H N -0.403 118.713 119.070 0.077 0.000 2.389 55 H HA 0.001 4.558 4.556 0.002 0.000 0.299 55 H C 2.011 177.365 175.328 0.044 0.000 1.081 55 H CA 1.521 57.599 56.048 0.049 0.000 1.345 55 H CB -0.156 29.622 29.762 0.026 0.000 1.393 55 H HN 0.422 nan 8.280 nan 0.000 0.520 56 L N -0.129 121.194 121.223 0.166 0.000 2.131 56 L HA -0.199 4.142 4.340 0.002 0.000 0.210 56 L C 1.404 178.208 176.870 -0.110 0.000 1.092 56 L CA 1.169 56.031 54.840 0.036 0.000 0.759 56 L CB -0.379 41.714 42.059 0.058 0.000 0.903 56 L HN 0.240 nan 8.230 nan 0.000 0.435 57 Y N -0.314 119.988 120.300 0.003 0.000 2.495 57 Y HA 0.229 4.780 4.550 0.002 0.000 0.293 57 Y C 1.484 177.370 175.900 -0.023 0.000 1.186 57 Y CA 0.350 58.443 58.100 -0.011 0.000 1.266 57 Y CB 0.318 38.769 38.460 -0.015 0.000 1.101 57 Y HN 0.242 nan 8.280 nan 0.000 0.517 58 G N 0.508 109.334 108.800 0.042 0.000 2.140 58 G HA2 -0.303 3.659 3.960 0.002 0.000 0.211 58 G HA3 -0.303 3.659 3.960 0.002 0.000 0.211 58 G C 0.998 175.891 174.900 -0.012 0.000 1.013 58 G CA 0.371 45.477 45.100 0.010 0.000 0.705 58 G HN 0.543 nan 8.290 nan 0.000 0.508 59 I N -0.046 120.487 120.570 -0.062 0.000 2.264 59 I HA 0.042 4.213 4.170 0.002 0.000 0.248 59 I C 2.368 178.426 176.117 -0.098 0.000 1.111 59 I CA 2.123 63.352 61.300 -0.119 0.000 1.382 59 I CB 0.031 37.891 38.000 -0.234 0.000 1.060 59 I HN 0.434 nan 8.210 nan 0.000 0.418 60 A N 0.546 123.321 122.820 -0.076 0.000 2.415 60 A HA 0.504 4.825 4.320 0.002 0.000 0.248 60 A C 0.876 178.468 177.584 0.014 0.000 1.299 60 A CA 0.436 52.472 52.037 -0.001 0.000 0.899 60 A CB -0.794 18.260 19.000 0.090 0.000 0.997 60 A HN 0.650 nan 8.150 nan 0.000 0.506 70 V N 2.767 122.693 119.914 0.021 0.000 2.453 70 V HA -0.196 3.926 4.120 0.002 0.000 0.247 70 V C 1.982 178.085 176.094 0.016 0.000 1.048 70 V CA 2.616 64.929 62.300 0.021 0.000 1.049 70 V CB -0.126 31.713 31.823 0.026 0.000 0.672 70 V HN 0.802 nan 8.190 nan 0.000 0.457 71 K N 0.612 121.020 120.400 0.013 0.000 2.032 71 K HA -0.239 4.082 4.320 0.002 0.000 0.209 71 K C 2.252 178.856 176.600 0.006 0.000 1.048 71 K CA 2.328 58.620 56.287 0.009 0.000 0.927 71 K CB -0.434 32.069 32.500 0.005 0.000 0.712 71 K HN 0.510 nan 8.250 nan 0.000 0.441 72 K N -0.042 120.360 120.400 0.005 0.000 2.057 72 K HA -0.121 4.200 4.320 0.002 0.000 0.207 72 K C 2.035 178.636 176.600 0.002 0.000 1.049 72 K CA 1.339 57.627 56.287 0.002 0.000 0.931 72 K CB -0.205 32.295 32.500 -0.000 0.000 0.714 72 K HN 0.103 nan 8.250 nan 0.000 0.440 73 L N 1.511 122.736 121.223 0.004 0.000 2.093 73 L HA -0.160 4.181 4.340 0.002 0.000 0.208 73 L C 1.371 178.244 176.870 0.006 0.000 1.085 73 L CA 1.845 56.684 54.840 -0.001 0.000 0.755 73 L CB -0.392 41.665 42.059 -0.003 0.000 0.904 73 L HN 0.131 nan 8.230 nan 0.000 0.435 74 D N -0.904 119.505 120.400 0.014 0.000 2.104 74 D HA -0.173 4.468 4.640 0.002 0.000 0.194 74 D C 2.314 178.628 176.300 0.024 0.000 0.994 74 D CA 1.696 55.709 54.000 0.023 0.000 0.830 74 D CB -0.209 40.602 40.800 0.018 0.000 0.959 74 D HN 0.235 nan 8.370 nan 0.000 0.452 75 V N 0.948 120.871 119.914 0.015 0.000 2.358 75 V HA -0.196 3.925 4.120 0.002 0.000 0.246 75 V C 2.455 178.558 176.094 0.015 0.000 1.047 75 V CA 0.999 63.308 62.300 0.015 0.000 1.035 75 V CB -0.418 31.409 31.823 0.007 0.000 0.658 75 V HN 0.128 nan 8.190 nan 0.000 0.452 76 L N 0.207 121.434 121.223 0.006 0.000 1.994 76 L HA -0.140 4.201 4.340 0.002 0.000 0.208 76 L C 2.555 179.426 176.870 0.001 0.000 1.071 76 L CA 2.306 57.145 54.840 -0.001 0.000 0.745 76 L CB -0.853 41.199 42.059 -0.011 0.000 0.892 76 L HN 0.279 nan 8.230 nan 0.000 0.431 77 S N -0.068 115.636 115.700 0.007 0.000 2.359 77 S HA -0.240 4.231 4.470 0.002 0.000 0.224 77 S C 1.834 176.461 174.600 0.045 0.000 1.035 77 S CA 1.613 59.824 58.200 0.017 0.000 1.018 77 S CB -0.708 62.513 63.200 0.034 0.000 0.876 77 S HN 0.612 nan 8.310 nan 0.000 0.448 78 N N 1.237 119.984 118.700 0.079 0.000 2.069 78 N HA -0.070 4.671 4.740 0.002 0.000 0.191 78 N C 1.712 177.274 175.510 0.088 0.000 1.031 78 N CA 1.775 54.909 53.050 0.140 0.000 0.852 78 N CB -0.399 38.156 38.487 0.113 0.000 1.018 78 N HN 0.236 nan 8.380 nan 0.000 0.423 79 S N 0.083 115.808 115.700 0.041 0.000 2.382 79 S HA -0.017 4.454 4.470 0.002 0.000 0.228 79 S C 1.972 176.563 174.600 -0.014 0.000 1.027 79 S CA 0.631 58.840 58.200 0.016 0.000 0.991 79 S CB -0.293 62.911 63.200 0.006 0.000 0.823 79 S HN 0.290 nan 8.310 nan 0.000 0.469 80 L N 0.961 122.168 121.223 -0.026 0.000 1.989 80 L HA -0.142 4.199 4.340 0.002 0.000 0.211 80 L C 2.384 179.191 176.870 -0.105 0.000 1.071 80 L CA 1.161 55.969 54.840 -0.054 0.000 0.749 80 L CB -0.724 41.306 42.059 -0.048 0.000 0.890 80 L HN 0.206 nan 8.230 nan 0.000 0.431 81 V N -0.050 119.770 119.914 -0.156 0.000 2.307 81 V HA -0.290 3.832 4.120 0.002 0.000 0.245 81 V C 2.287 178.194 176.094 -0.312 0.000 1.045 81 V CA 1.871 63.964 62.300 -0.345 0.000 1.024 81 V CB -0.334 31.099 31.823 -0.650 0.000 0.651 81 V HN 0.305 nan 8.190 nan 0.000 0.449 82 I N 0.359 120.841 120.570 -0.147 0.000 2.163 82 I HA -0.289 3.882 4.170 0.002 0.000 0.243 82 I C 2.353 178.437 176.117 -0.055 0.000 1.085 82 I CA 2.111 63.393 61.300 -0.029 0.000 1.347 82 I CB -0.560 37.487 38.000 0.078 0.000 1.044 82 I HN 0.356 nan 8.210 nan 0.000 0.408 83 N N 0.129 118.797 118.700 -0.052 0.000 2.084 83 N HA -0.173 4.568 4.740 0.002 0.000 0.190 83 N C 1.831 177.305 175.510 -0.061 0.000 1.030 83 N CA 1.408 54.428 53.050 -0.049 0.000 0.849 83 N CB -0.054 38.411 38.487 -0.037 0.000 1.012 83 N HN 0.127 nan 8.380 nan 0.000 0.423 84 M N 0.045 119.594 119.600 -0.085 0.000 2.159 84 M HA -0.069 4.412 4.480 0.002 0.000 0.263 84 M C 1.879 178.123 176.300 -0.094 0.000 1.063 84 M CA 1.189 56.437 55.300 -0.087 0.000 1.110 84 M CB -1.008 31.524 32.600 -0.113 0.000 1.374 84 M HN 0.232 nan 8.290 nan 0.000 0.411 85 L N -0.785 120.362 121.223 -0.127 0.000 2.072 85 L HA -0.203 4.138 4.340 0.002 0.000 0.205 85 L C 2.530 179.360 176.870 -0.066 0.000 1.079 85 L CA 1.063 55.837 54.840 -0.110 0.000 0.752 85 L CB -0.658 41.315 42.059 -0.144 0.000 0.906 85 L HN 0.369 nan 8.230 nan 0.000 0.436 86 Q N -0.074 119.686 119.800 -0.068 0.000 2.084 86 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 86 Q C 2.295 178.212 176.000 -0.139 0.000 0.978 86 Q CA 1.894 57.643 55.803 -0.090 0.000 0.844 86 Q CB -0.131 28.560 28.738 -0.078 0.000 0.898 86 Q HN 0.561 nan 8.270 nan 0.000 0.426 87 S N 0.053 115.707 115.700 -0.077 0.000 2.561 87 S HA -0.054 4.417 4.470 0.002 0.000 0.225 87 S C 1.873 176.550 174.600 0.127 0.000 0.977 87 S CA 0.748 58.941 58.200 -0.013 0.000 0.926 87 S CB -0.122 63.095 63.200 0.028 0.000 0.769 87 S HN 0.355 nan 8.310 nan 0.000 0.533 88 S N 0.529 116.270 115.700 0.069 0.000 2.474 88 S HA -0.075 4.396 4.470 0.002 0.000 0.235 88 S C 0.789 175.562 174.600 0.288 0.000 0.997 88 S CA 0.533 58.810 58.200 0.128 0.000 0.949 88 S CB -1.207 62.016 63.200 0.038 0.000 0.766 88 S HN 0.644 nan 8.310 nan 0.000 0.517 89 Y N 0.329 120.633 120.300 0.006 0.000 4.753 89 Y HA -0.265 4.286 4.550 0.002 0.000 0.232 89 Y C 1.514 177.438 175.900 0.039 0.000 1.029 89 Y CA 0.655 58.766 58.100 0.018 0.000 1.996 89 Y CB -2.266 36.202 38.460 0.012 0.000 1.602 89 Y HN 0.371 nan 8.280 nan 0.000 0.621 90 S N -1.089 114.702 115.700 0.152 0.000 2.540 90 S HA 0.094 4.565 4.470 0.002 0.000 0.218 90 S C 0.824 175.535 174.600 0.186 0.000 0.977 90 S CA 0.528 58.838 58.200 0.183 0.000 0.918 90 S CB 0.385 63.690 63.200 0.174 0.000 0.806 90 S HN 0.518 nan 8.310 nan 0.000 0.496 91 T N -1.314 113.298 114.554 0.096 0.000 2.908 91 T HA 0.472 4.824 4.350 0.002 0.000 0.290 91 T C 0.879 175.605 174.700 0.043 0.000 1.034 91 T CA -0.623 61.533 62.100 0.094 0.000 1.010 91 T CB 1.507 70.416 68.868 0.068 0.000 1.068 91 T HN 0.230 nan 8.240 nan 0.000 0.481 92 C N 0.802 120.131 119.300 0.049 0.000 2.937 92 C HA 0.665 5.126 4.460 0.002 0.000 0.426 92 C C 0.057 175.063 174.990 0.028 0.000 1.321 92 C CA -0.370 58.660 59.018 0.021 0.000 2.082 92 C CB -0.724 27.021 27.740 0.008 0.000 2.834 92 C HN 0.683 nan 8.230 nan 0.000 0.593 93 V N 2.158 122.104 119.914 0.054 0.000 2.733 93 V HA 0.535 4.656 4.120 0.002 0.000 0.306 93 V C -0.907 175.245 176.094 0.096 0.000 1.084 93 V CA -0.243 62.090 62.300 0.055 0.000 0.905 93 V CB 1.849 33.692 31.823 0.033 0.000 1.010 93 V HN 0.380 nan 8.190 nan 0.000 0.424 94 L N 4.213 125.495 121.223 0.099 0.000 2.346 94 L HA 0.767 5.108 4.340 0.002 0.000 0.276 94 L C -0.858 176.047 176.870 0.058 0.000 1.006 94 L CA -0.976 53.959 54.840 0.158 0.000 0.817 94 L CB 2.227 44.445 42.059 0.266 0.000 1.272 94 L HN 0.347 nan 8.230 nan 0.000 0.421 95 V N 1.528 121.444 119.914 0.003 0.000 2.409 95 V HA 0.395 4.517 4.120 0.002 0.000 0.291 95 V C -0.080 175.711 176.094 -0.504 0.000 1.020 95 V CA -0.306 61.908 62.300 -0.142 0.000 0.848 95 V CB 1.804 33.597 31.823 -0.050 0.000 0.990 95 V HN 0.821 nan 8.190 nan 0.000 0.430 96 S N 2.776 118.092 115.700 -0.640 0.000 2.501 96 S HA 0.311 4.782 4.470 0.002 0.000 0.301 96 S C 0.958 175.121 174.600 -0.729 0.000 1.096 96 S CA -0.486 57.080 58.200 -1.058 0.000 1.063 96 S CB 1.690 64.418 63.200 -0.787 0.000 1.042 96 S HN 0.847 nan 8.310 nan 0.000 0.494 97 E N 2.179 121.727 120.200 -1.086 0.000 2.187 97 E HA -0.203 4.148 4.350 0.002 0.000 0.199 97 E C 0.986 177.399 176.600 -0.313 0.000 1.004 97 E CA 1.541 57.465 56.400 -0.792 0.000 0.813 97 E CB 0.097 29.440 29.700 -0.595 0.000 0.736 97 E HN 0.742 nan 8.360 nan 0.000 0.468 98 E N 0.342 120.393 120.200 -0.248 0.000 2.371 98 E HA 0.070 4.421 4.350 0.002 0.000 0.194 98 E C -0.236 176.308 176.600 -0.094 0.000 1.012 98 E CA 0.135 56.459 56.400 -0.127 0.000 0.860 98 E CB 0.198 29.861 29.700 -0.062 0.000 0.811 98 E HN 0.151 nan 8.360 nan 0.000 0.502 99 N N 0.437 119.090 118.700 -0.079 0.000 2.372 99 N HA 0.058 4.799 4.740 0.002 0.000 0.291 99 N C 0.382 175.953 175.510 0.103 0.000 1.024 99 N CA -0.237 52.809 53.050 -0.008 0.000 0.873 99 N CB 1.787 40.269 38.487 -0.009 0.000 1.206 99 N HN -0.055 nan 8.380 nan 0.000 0.486 100 K N 0.978 121.418 120.400 0.067 0.000 2.009 100 K HA -0.109 4.212 4.320 0.002 0.000 0.210 100 K C -0.238 176.493 176.600 0.218 0.000 1.049 100 K CA 1.382 57.745 56.287 0.127 0.000 0.929 100 K CB 0.188 32.715 32.500 0.046 0.000 0.714 100 K HN 0.552 nan 8.250 nan 0.000 0.440 101 D N -0.728 119.733 120.400 0.102 0.000 2.326 101 D HA 0.275 4.916 4.640 0.002 0.000 0.251 101 D C -0.856 175.455 176.300 0.018 0.000 1.023 101 D CA -0.247 53.783 54.000 0.050 0.000 0.966 101 D CB 1.633 42.450 40.800 0.028 0.000 1.156 101 D HN 0.284 nan 8.370 nan 0.000 0.494 102 A N 0.884 123.696 122.820 -0.012 0.000 2.445 102 A HA 0.329 4.650 4.320 0.002 0.000 0.242 102 A C 0.037 177.622 177.584 0.000 0.000 1.075 102 A CA -0.029 51.996 52.037 -0.021 0.000 0.777 102 A CB -0.131 18.853 19.000 -0.027 0.000 1.013 102 A HN 0.454 nan 8.150 nan 0.000 0.493 103 I N 3.006 123.583 120.570 0.012 0.000 2.312 103 I HA 0.212 4.383 4.170 0.002 0.000 0.290 103 I C -0.434 175.696 176.117 0.022 0.000 1.008 103 I CA -0.154 61.159 61.300 0.023 0.000 1.226 103 I CB 1.101 39.127 38.000 0.043 0.000 1.371 103 I HN 0.332 nan 8.210 nan 0.000 0.468 104 I N 5.368 125.944 120.570 0.010 0.000 2.325 104 I HA 0.192 4.363 4.170 0.002 0.000 0.291 104 I C 0.674 176.789 176.117 -0.003 0.000 1.019 104 I CA -0.295 61.007 61.300 0.005 0.000 1.302 104 I CB 0.703 38.702 38.000 -0.001 0.000 1.401 104 I HN 0.510 nan 8.210 nan 0.000 0.485 105 T N 5.659 120.208 114.554 -0.007 0.000 2.916 105 T HA 0.293 4.644 4.350 0.002 0.000 0.303 105 T C 0.782 175.457 174.700 -0.041 0.000 1.025 105 T CA -0.340 61.742 62.100 -0.031 0.000 1.142 105 T CB 0.621 69.464 68.868 -0.041 0.000 0.947 105 T HN 0.743 nan 8.240 nan 0.000 0.544 106 A N 2.802 125.588 122.820 -0.056 0.000 2.561 106 A HA 0.126 4.447 4.320 0.002 0.000 0.234 106 A C 1.726 179.276 177.584 -0.056 0.000 1.055 106 A CA -0.234 51.772 52.037 -0.052 0.000 0.756 106 A CB 0.078 19.042 19.000 -0.059 0.000 0.986 106 A HN 0.832 nan 8.150 nan 0.000 0.505 107 K N 1.438 121.819 120.400 -0.032 0.000 2.063 107 K HA -0.191 4.130 4.320 0.002 0.000 0.208 107 K C 1.785 178.377 176.600 -0.013 0.000 1.048 107 K CA 2.396 58.672 56.287 -0.019 0.000 0.928 107 K CB -0.193 32.303 32.500 -0.007 0.000 0.713 107 K HN 0.826 nan 8.250 nan 0.000 0.442 108 E N 0.902 121.096 120.200 -0.011 0.000 2.219 108 E HA -0.223 4.128 4.350 0.002 0.000 0.198 108 E C 0.627 177.225 176.600 -0.002 0.000 0.998 108 E CA 1.342 57.756 56.400 0.023 0.000 0.818 108 E CB -0.259 29.461 29.700 0.034 0.000 0.741 108 E HN 0.394 nan 8.360 nan 0.000 0.477 109 K N 0.751 121.037 120.400 -0.189 0.000 2.399 109 K HA 0.214 4.535 4.320 0.002 0.000 0.204 109 K C 0.316 176.755 176.600 -0.268 0.000 1.023 109 K CA -0.416 55.541 56.287 -0.549 0.000 1.127 109 K CB 0.714 32.776 32.500 -0.730 0.000 0.856 109 K HN -0.111 nan 8.250 nan 0.000 0.514 110 R N 0.948 121.402 120.500 -0.078 0.000 2.438 110 R HA 0.202 4.543 4.340 0.002 0.000 0.287 110 R C 0.212 176.529 176.300 0.028 0.000 1.077 110 R CA 0.200 56.285 56.100 -0.024 0.000 1.034 110 R CB 0.838 31.131 30.300 -0.012 0.000 0.993 110 R HN 0.245 nan 8.270 nan 0.000 0.459 111 G N 1.444 110.263 108.800 0.032 0.000 3.222 111 G HA2 0.181 4.142 3.960 0.002 0.000 0.263 111 G HA3 0.181 4.142 3.960 0.002 0.000 0.263 111 G C -0.585 174.309 174.900 -0.010 0.000 1.312 111 G CA -0.554 44.575 45.100 0.047 0.000 0.934 111 G HN 0.615 nan 8.290 nan 0.000 0.577 112 K N -1.266 119.077 120.400 -0.096 0.000 2.374 112 K HA 0.256 4.577 4.320 0.002 0.000 0.196 112 K C -0.734 175.658 176.600 -0.347 0.000 1.023 112 K CA -0.046 56.084 56.287 -0.262 0.000 1.103 112 K CB 0.095 32.361 32.500 -0.390 0.000 0.848 112 K HN 0.316 nan 8.250 nan 0.000 0.528 113 Y N 0.816 121.141 120.300 0.041 0.000 2.419 113 Y HA 0.379 4.930 4.550 0.002 0.000 0.328 113 Y C -0.059 175.885 175.900 0.074 0.000 1.162 113 Y CA -1.095 57.040 58.100 0.057 0.000 1.174 113 Y CB 1.860 40.346 38.460 0.044 0.000 1.228 113 Y HN -0.302 nan 8.280 nan 0.000 0.473 114 V N 3.538 123.631 119.914 0.298 0.000 2.495 114 V HA 0.545 4.666 4.120 0.002 0.000 0.298 114 V C -0.841 175.434 176.094 0.301 0.000 1.031 114 V CA -0.873 61.570 62.300 0.239 0.000 0.871 114 V CB 1.606 33.547 31.823 0.197 0.000 0.988 114 V HN 0.504 nan 8.190 nan 0.000 0.432 115 V N 3.348 123.423 119.914 0.269 0.000 2.531 115 V HA 0.438 4.559 4.120 0.002 0.000 0.301 115 V C -0.361 175.956 176.094 0.371 0.000 1.034 115 V CA -0.512 61.977 62.300 0.316 0.000 0.865 115 V CB 1.821 33.802 31.823 0.263 0.000 0.995 115 V HN 0.950 nan 8.190 nan 0.000 0.424 116 C N 6.214 125.748 119.300 0.389 0.000 2.303 116 C HA 0.874 5.335 4.460 0.002 0.000 0.326 116 C C -0.269 174.976 174.990 0.425 0.000 1.285 116 C CA -0.773 58.442 59.018 0.328 0.000 1.675 116 C CB -0.419 27.519 27.740 0.330 0.000 2.289 116 C HN 0.849 nan 8.230 nan 0.000 0.512 117 F N 0.621 120.692 119.950 0.202 0.000 2.631 117 F HA 0.654 5.183 4.527 0.003 0.000 0.308 117 F C -1.037 174.769 175.800 0.010 0.000 1.097 117 F CA -1.009 57.099 58.000 0.180 0.000 0.952 117 F CB 1.077 40.170 39.000 0.155 0.000 1.307 117 F HN 0.309 nan 8.300 nan 0.000 0.450 118 D N 3.932 124.479 120.400 0.244 0.000 2.441 118 D HA 0.376 5.017 4.640 0.002 0.000 0.231 118 D C -1.898 174.581 176.300 0.299 0.000 1.073 118 D CA -2.558 51.513 54.000 0.118 0.000 0.850 118 D CB 2.184 43.091 40.800 0.180 0.000 1.062 118 D HN 0.309 nan 8.370 nan 0.000 0.524 119 P HA -0.015 nan 4.420 nan 0.000 0.219 119 P C 0.377 177.811 177.300 0.223 0.000 1.150 119 P CA 0.253 63.546 63.100 0.321 0.000 0.814 119 P CB 0.909 32.796 31.700 0.311 0.000 0.787 120 L N 0.337 121.665 121.223 0.175 0.000 2.457 120 L HA 0.366 4.707 4.340 0.002 0.000 0.259 120 L C -0.996 175.952 176.870 0.130 0.000 1.377 120 L CA -0.671 54.267 54.840 0.162 0.000 0.887 120 L CB 0.522 42.644 42.059 0.105 0.000 1.085 120 L HN -0.271 nan 8.230 nan 0.000 0.509 121 D N 2.266 122.750 120.400 0.140 0.000 2.343 121 D HA 0.475 5.116 4.640 0.002 0.000 0.255 121 D C 1.097 177.447 176.300 0.084 0.000 1.187 121 D CA 1.462 55.524 54.000 0.103 0.000 0.875 121 D CB 1.333 42.190 40.800 0.095 0.000 1.136 121 D HN 0.815 nan 8.370 nan 0.000 0.469 122 G N 2.578 111.420 108.800 0.069 0.000 2.179 122 G HA2 -0.306 3.655 3.960 0.002 0.000 0.220 122 G HA3 -0.306 3.655 3.960 0.002 0.000 0.220 122 G C 1.044 175.980 174.900 0.060 0.000 0.990 122 G CA 0.583 45.718 45.100 0.058 0.000 0.646 122 G HN 0.585 nan 8.290 nan 0.000 0.517 123 S N 0.782 116.520 115.700 0.062 0.000 2.481 123 S HA 0.040 4.511 4.470 0.002 0.000 0.231 123 S C 2.472 177.099 174.600 0.045 0.000 0.996 123 S CA 1.660 59.892 58.200 0.054 0.000 0.942 123 S CB -0.222 63.008 63.200 0.050 0.000 0.768 123 S HN 1.656 nan 8.310 nan 0.000 0.520 124 S N 2.360 118.088 115.700 0.047 0.000 2.442 124 S HA -0.005 4.466 4.470 0.002 0.000 0.236 124 S C 1.302 175.930 174.600 0.046 0.000 1.007 124 S CA 0.734 58.961 58.200 0.045 0.000 0.965 124 S CB -0.572 62.658 63.200 0.050 0.000 0.773 124 S HN 0.577 nan 8.310 nan 0.000 0.504 125 N N 0.402 119.131 118.700 0.048 0.000 2.238 125 N HA 0.304 5.045 4.740 0.002 0.000 0.222 125 N C 0.848 176.383 175.510 0.041 0.000 1.133 125 N CA -0.014 53.063 53.050 0.045 0.000 0.854 125 N CB 0.233 38.748 38.487 0.047 0.000 1.041 125 N HN 0.354 nan 8.380 nan 0.000 0.510 126 I N 1.257 121.851 120.570 0.040 0.000 2.248 126 I HA -0.290 3.881 4.170 0.002 0.000 0.248 126 I C 1.630 177.766 176.117 0.033 0.000 1.107 126 I CA 1.595 62.917 61.300 0.037 0.000 1.373 126 I CB 0.096 38.116 38.000 0.033 0.000 1.055 126 I HN 0.021 nan 8.210 nan 0.000 0.418 127 D N -0.738 119.682 120.400 0.034 0.000 2.182 127 D HA -0.222 4.419 4.640 0.002 0.000 0.201 127 D C 2.139 178.456 176.300 0.028 0.000 0.986 127 D CA 1.679 55.698 54.000 0.032 0.000 0.847 127 D CB -0.060 40.760 40.800 0.033 0.000 0.942 127 D HN 0.650 nan 8.370 nan 0.000 0.467 128 C N -1.342 117.975 119.300 0.030 0.000 2.697 128 C HA 0.415 4.876 4.460 0.002 0.000 0.267 128 C C 1.215 176.220 174.990 0.025 0.000 1.278 128 C CA -0.618 58.416 59.018 0.027 0.000 1.708 128 C CB -1.204 26.553 27.740 0.029 0.000 1.860 128 C HN 0.403 nan 8.230 nan 0.000 0.589 129 L N -0.291 120.948 121.223 0.027 0.000 3.865 129 L HA -0.207 4.134 4.340 0.002 0.000 0.408 129 L C 1.011 177.900 176.870 0.032 0.000 1.209 129 L CA 0.296 55.153 54.840 0.028 0.000 0.940 129 L CB -2.318 39.754 42.059 0.021 0.000 1.971 129 L HN 0.679 nan 8.230 nan 0.000 0.899 130 A N -0.090 122.749 122.820 0.033 0.000 2.445 130 A HA 0.481 4.803 4.320 0.002 0.000 0.242 130 A C 1.060 178.667 177.584 0.039 0.000 1.075 130 A CA 0.476 52.531 52.037 0.029 0.000 0.777 130 A CB 0.340 19.353 19.000 0.022 0.000 1.013 130 A HN 0.307 nan 8.150 nan 0.000 0.493 131 S N 0.611 116.331 115.700 0.033 0.000 2.558 131 S HA 0.331 4.802 4.470 0.002 0.000 0.293 131 S C 0.373 175.001 174.600 0.047 0.000 1.292 131 S CA 0.723 58.949 58.200 0.043 0.000 1.063 131 S CB -0.411 62.797 63.200 0.014 0.000 0.831 131 S HN 0.707 nan 8.310 nan 0.000 0.499 132 I N -1.113 119.519 120.570 0.104 0.000 3.343 132 I HA 1.044 5.215 4.170 0.002 0.000 0.315 132 I C 0.121 176.334 176.117 0.160 0.000 1.153 132 I CA -1.265 60.110 61.300 0.125 0.000 0.952 132 I CB 2.014 40.106 38.000 0.153 0.000 1.287 132 I HN 0.665 nan 8.210 nan 0.000 0.472 133 G N 0.165 109.059 108.800 0.157 0.000 2.600 133 G HA2 0.630 4.591 3.960 0.002 0.000 0.293 133 G HA3 0.630 4.591 3.960 0.002 0.000 0.293 133 G C -1.757 173.246 174.900 0.172 0.000 1.408 133 G CA -0.509 44.595 45.100 0.008 0.000 0.782 133 G HN 0.678 nan 8.290 nan 0.000 0.482 134 T N 0.549 115.178 114.554 0.125 0.000 2.881 134 T HA 0.650 5.001 4.350 0.002 0.000 0.290 134 T C -0.525 174.335 174.700 0.266 0.000 1.000 134 T CA -0.166 62.085 62.100 0.252 0.000 0.978 134 T CB 1.155 70.211 68.868 0.313 0.000 0.997 134 T HN 0.459 nan 8.240 nan 0.000 0.443 135 I N 3.989 124.745 120.570 0.310 0.000 2.545 135 I HA 0.720 4.891 4.170 0.002 0.000 0.292 135 I C -1.026 175.329 176.117 0.397 0.000 1.040 135 I CA -1.226 60.236 61.300 0.271 0.000 1.068 135 I CB 1.820 39.932 38.000 0.188 0.000 1.251 135 I HN 0.676 nan 8.210 nan 0.000 0.424 136 F N 3.363 123.416 119.950 0.172 0.000 2.631 136 F HA 0.954 5.482 4.527 0.002 0.000 0.308 136 F C -1.065 174.790 175.800 0.092 0.000 1.097 136 F CA -0.957 57.147 58.000 0.173 0.000 0.952 136 F CB 1.603 40.672 39.000 0.115 0.000 1.307 136 F HN 0.464 nan 8.300 nan 0.000 0.450 137 A N 2.756 125.716 122.820 0.233 0.000 2.449 137 A HA 0.855 5.177 4.320 0.002 0.000 0.302 137 A C -1.525 176.098 177.584 0.064 0.000 1.048 137 A CA -0.784 51.257 52.037 0.006 0.000 0.708 137 A CB 1.323 20.296 19.000 -0.046 0.000 1.274 137 A HN 0.809 nan 8.150 nan 0.000 0.410 138 I N 1.553 122.031 120.570 -0.153 0.000 2.433 138 I HA 0.485 4.656 4.170 0.002 0.000 0.292 138 I C -1.298 174.630 176.117 -0.315 0.000 1.001 138 I CA -0.506 60.749 61.300 -0.075 0.000 1.119 138 I CB 1.743 39.706 38.000 -0.061 0.000 1.289 138 I HN 0.678 nan 8.210 nan 0.000 0.438 139 Y N 3.842 124.223 120.300 0.135 0.000 2.524 139 Y HA 0.507 5.058 4.550 0.002 0.000 0.344 139 Y C 0.102 176.143 175.900 0.235 0.000 1.012 139 Y CA -0.845 57.334 58.100 0.131 0.000 1.068 139 Y CB 1.701 40.203 38.460 0.071 0.000 1.249 139 Y HN 0.411 nan 8.280 nan 0.000 0.468 140 R N 2.693 123.375 120.500 0.302 0.000 2.308 140 R HA 0.205 4.546 4.340 0.002 0.000 0.305 140 R C -0.312 176.013 176.300 0.042 0.000 1.053 140 R CA -0.666 55.472 56.100 0.063 0.000 0.957 140 R CB 0.676 30.977 30.300 0.003 0.000 1.022 140 R HN 0.744 nan 8.270 nan 0.000 0.461 141 K N 2.381 122.756 120.400 -0.041 0.000 2.448 141 K HA 0.009 4.330 4.320 0.002 0.000 0.278 141 K C -0.880 175.702 176.600 -0.030 0.000 1.009 141 K CA 0.199 56.472 56.287 -0.022 0.000 0.995 141 K CB 0.617 33.093 32.500 -0.040 0.000 0.917 141 K HN 0.620 nan 8.250 nan 0.000 0.481 142 T N 1.150 115.695 114.554 -0.015 0.000 2.809 142 T HA 0.528 4.879 4.350 0.002 0.000 0.296 142 T C -0.886 173.803 174.700 -0.018 0.000 1.015 142 T CA -0.169 61.923 62.100 -0.013 0.000 0.954 142 T CB 0.687 69.555 68.868 -0.000 0.000 0.950 142 T HN 0.931 nan 8.240 nan 0.000 0.450 146 E N 2.453 122.646 120.200 -0.011 0.000 2.392 146 E HA 0.269 4.620 4.350 0.002 0.000 0.264 146 E C -2.053 174.539 176.600 -0.012 0.000 1.024 146 E CA -1.286 55.107 56.400 -0.011 0.000 0.903 146 E CB 0.622 30.317 29.700 -0.009 0.000 0.963 146 E HN 0.206 nan 8.360 nan 0.000 0.432 147 P HA 0.016 nan 4.420 nan 0.000 0.271 147 P C -0.639 176.655 177.300 -0.011 0.000 1.216 147 P CA 0.043 63.136 63.100 -0.011 0.000 0.776 147 P CB 0.866 32.562 31.700 -0.007 0.000 0.881 148 S N -0.306 115.386 115.700 -0.014 0.000 2.661 148 S HA 0.241 4.712 4.470 0.002 0.000 0.268 148 S C 0.868 175.454 174.600 -0.023 0.000 1.162 148 S CA -0.739 57.451 58.200 -0.016 0.000 0.817 148 S CB 0.804 63.993 63.200 -0.017 0.000 1.141 148 S HN 0.322 nan 8.310 nan 0.000 0.477 149 E N 0.702 120.886 120.200 -0.027 0.000 2.147 149 E HA -0.211 4.140 4.350 0.002 0.000 0.199 149 E C 1.764 178.332 176.600 -0.053 0.000 1.005 149 E CA 1.497 57.872 56.400 -0.041 0.000 0.810 149 E CB -0.147 29.528 29.700 -0.042 0.000 0.736 149 E HN 0.567 nan 8.360 nan 0.000 0.460 150 K N 0.573 120.945 120.400 -0.047 0.000 2.152 150 K HA -0.193 4.129 4.320 0.002 0.000 0.206 150 K C 1.251 177.809 176.600 -0.070 0.000 1.048 150 K CA 1.458 57.712 56.287 -0.056 0.000 0.933 150 K CB 0.066 32.541 32.500 -0.042 0.000 0.721 150 K HN 0.119 nan 8.250 nan 0.000 0.447 151 D N 0.086 120.451 120.400 -0.058 0.000 2.263 151 D HA -0.130 4.511 4.640 0.002 0.000 0.208 151 D C 1.209 177.446 176.300 -0.105 0.000 0.971 151 D CA 0.980 54.943 54.000 -0.062 0.000 0.867 151 D CB 0.194 40.977 40.800 -0.029 0.000 0.929 151 D HN 0.330 nan 8.370 nan 0.000 0.492 152 A N -0.052 122.700 122.820 -0.114 0.000 2.308 152 A HA 0.163 4.484 4.320 0.002 0.000 0.217 152 A C 1.514 178.953 177.584 -0.242 0.000 1.216 152 A CA -0.141 51.796 52.037 -0.167 0.000 0.864 152 A CB -0.023 18.927 19.000 -0.082 0.000 0.902 152 A HN 0.132 nan 8.150 nan 0.000 0.499 153 L N 0.643 121.744 121.223 -0.203 0.000 2.912 153 L HA 0.162 4.503 4.340 0.002 0.000 0.240 153 L C 0.045 176.795 176.870 -0.200 0.000 1.262 153 L CA -0.194 54.539 54.840 -0.177 0.000 1.058 153 L CB -0.129 41.863 42.059 -0.112 0.000 1.383 153 L HN 0.416 nan 8.230 nan 0.000 0.512 154 Q N 0.436 120.035 119.800 -0.335 0.000 2.299 154 Q HA 0.228 4.569 4.340 0.002 0.000 0.246 154 Q C 0.209 176.082 176.000 -0.212 0.000 0.935 154 Q CA -0.605 55.027 55.803 -0.286 0.000 0.887 154 Q CB 1.921 30.418 28.738 -0.402 0.000 1.223 154 Q HN 0.478 nan 8.270 nan 0.000 0.439 155 C N -0.248 119.022 119.300 -0.050 0.000 2.656 155 C HA 0.397 4.858 4.460 0.002 0.000 0.391 155 C C 1.905 176.995 174.990 0.167 0.000 1.300 155 C CA -0.139 58.898 59.018 0.033 0.000 2.302 155 C CB -0.346 27.418 27.740 0.041 0.000 2.655 155 C HN 1.027 nan 8.230 nan 0.000 0.656 156 G N 1.550 110.460 108.800 0.183 0.000 2.499 156 G HA2 -0.174 3.787 3.960 0.002 0.000 0.221 156 G HA3 -0.174 3.787 3.960 0.002 0.000 0.221 156 G C 1.622 176.645 174.900 0.204 0.000 1.109 156 G CA 0.363 45.605 45.100 0.235 0.000 0.749 156 G HN 0.798 nan 8.290 nan 0.000 0.568 157 R N 0.670 121.274 120.500 0.174 0.000 2.200 157 R HA -0.010 4.331 4.340 0.002 0.000 0.234 157 R C 1.564 177.957 176.300 0.154 0.000 1.127 157 R CA 0.527 56.721 56.100 0.156 0.000 0.989 157 R CB -0.530 29.837 30.300 0.112 0.000 0.869 157 R HN 0.352 nan 8.270 nan 0.000 0.459 158 N N 0.443 119.260 118.700 0.196 0.000 2.398 158 N HA 0.049 4.790 4.740 0.002 0.000 0.188 158 N C 0.454 176.017 175.510 0.089 0.000 1.122 158 N CA 0.049 53.220 53.050 0.202 0.000 0.866 158 N CB 0.360 39.022 38.487 0.290 0.000 0.970 158 N HN 0.193 nan 8.380 nan 0.000 0.462 159 I N 1.425 121.895 120.570 -0.166 0.000 2.710 159 I HA -0.120 4.051 4.170 0.002 0.000 0.286 159 I C 1.788 177.642 176.117 -0.438 0.000 1.181 159 I CA -0.081 60.805 61.300 -0.689 0.000 1.430 159 I CB 1.032 38.425 38.000 -1.012 0.000 1.367 159 I HN -0.083 nan 8.210 nan 0.000 0.577 160 V N 3.793 123.478 119.914 -0.382 0.000 2.795 160 V HA 0.485 4.606 4.120 0.002 0.000 0.243 160 V C 0.656 176.641 176.094 -0.181 0.000 1.069 160 V CA 0.852 63.060 62.300 -0.154 0.000 1.089 160 V CB 0.164 31.991 31.823 0.006 0.000 0.756 160 V HN 0.757 nan 8.190 nan 0.000 0.471 161 A N -0.659 121.982 122.820 -0.298 0.000 2.574 161 A HA 0.972 5.293 4.320 0.002 0.000 0.297 161 A C -0.648 176.761 177.584 -0.290 0.000 1.062 161 A CA -0.015 51.906 52.037 -0.193 0.000 0.686 161 A CB 1.496 20.455 19.000 -0.068 0.000 1.285 161 A HN 1.795 nan 8.150 nan 0.000 0.403 162 A N -0.051 122.626 122.820 -0.239 0.000 2.602 162 A HA 1.038 5.359 4.320 0.002 0.000 0.290 162 A C -0.105 177.150 177.584 -0.547 0.000 1.114 162 A CA -0.019 51.764 52.037 -0.422 0.000 0.683 162 A CB 1.203 19.979 19.000 -0.373 0.000 1.281 162 A HN 2.711 nan 8.150 nan 0.000 0.416 163 G N -1.389 106.733 108.800 -1.129 0.000 2.340 163 G HA2 0.684 4.645 3.960 0.002 0.000 0.299 163 G HA3 0.684 4.645 3.960 0.002 0.000 0.299 163 G C -1.648 172.811 174.900 -0.734 0.000 1.291 163 G CA 0.287 44.874 45.100 -0.854 0.000 0.841 163 G HN 2.159 nan 8.290 nan 0.000 0.500 164 Y N -2.168 117.959 120.300 -0.289 0.000 2.597 164 Y HA 0.873 5.424 4.550 0.002 0.000 0.340 164 Y C -0.282 175.573 175.900 -0.075 0.000 1.097 164 Y CA -1.629 56.398 58.100 -0.122 0.000 1.037 164 Y CB 1.394 39.782 38.460 -0.119 0.000 1.305 164 Y HN 1.257 nan 8.280 nan 0.000 0.463 165 A N 2.626 125.526 122.820 0.132 0.000 2.303 165 A HA 0.701 5.022 4.320 0.002 0.000 0.320 165 A C -1.883 175.503 177.584 -0.329 0.000 1.192 165 A CA -0.679 51.283 52.037 -0.126 0.000 0.821 165 A CB 1.097 19.983 19.000 -0.190 0.000 1.188 165 A HN 0.830 nan 8.150 nan 0.000 0.492 166 L N 3.001 124.038 121.223 -0.310 0.000 2.287 166 L HA 0.597 4.938 4.340 0.002 0.000 0.287 166 L C -1.512 175.127 176.870 -0.385 0.000 1.022 166 L CA -0.391 54.240 54.840 -0.348 0.000 0.814 166 L CB 0.609 42.531 42.059 -0.228 0.000 1.217 166 L HN 0.569 nan 8.230 nan 0.000 0.420 167 Y N 5.360 125.684 120.300 0.040 0.000 2.802 167 Y HA 0.636 5.187 4.550 0.002 0.000 0.330 167 Y C 0.918 176.828 175.900 0.016 0.000 1.193 167 Y CA -0.229 57.892 58.100 0.035 0.000 1.427 167 Y CB 0.283 38.767 38.460 0.040 0.000 1.357 167 Y HN 0.709 nan 8.280 nan 0.000 0.501 168 G N 0.324 109.179 108.800 0.090 0.000 3.194 168 G HA2 0.192 4.154 3.960 0.002 0.000 0.160 168 G HA3 0.192 4.154 3.960 0.002 0.000 0.160 168 G C 0.990 175.924 174.900 0.057 0.000 1.267 168 G CA -0.065 45.067 45.100 0.054 0.000 0.962 168 G HN 0.388 nan 8.290 nan 0.000 0.612 169 S N -0.606 115.118 115.700 0.041 0.000 2.399 169 S HA 0.302 4.773 4.470 0.002 0.000 0.231 169 S C 1.056 175.677 174.600 0.036 0.000 1.022 169 S CA 1.285 59.507 58.200 0.037 0.000 0.983 169 S CB -0.327 62.893 63.200 0.033 0.000 0.803 169 S HN 1.274 nan 8.310 nan 0.000 0.480 170 A N 0.330 123.172 122.820 0.036 0.000 2.485 170 A HA 0.716 5.037 4.320 0.002 0.000 0.292 170 A C -0.424 177.194 177.584 0.057 0.000 1.147 170 A CA -0.720 51.340 52.037 0.039 0.000 0.750 170 A CB 1.060 20.076 19.000 0.026 0.000 1.331 170 A HN 0.167 nan 8.150 nan 0.000 0.419 171 T N 1.280 115.881 114.554 0.078 0.000 2.767 171 T HA 0.528 4.880 4.350 0.002 0.000 0.288 171 T C -0.512 174.282 174.700 0.157 0.000 0.963 171 T CA 0.130 62.310 62.100 0.134 0.000 1.019 171 T CB 0.189 69.188 68.868 0.218 0.000 0.923 171 T HN 0.619 nan 8.240 nan 0.000 0.468 172 L N 3.864 125.146 121.223 0.098 0.000 2.370 172 L HA 0.865 5.206 4.340 0.002 0.000 0.266 172 L C -1.429 175.462 176.870 0.034 0.000 1.002 172 L CA -0.793 54.102 54.840 0.092 0.000 0.818 172 L CB 1.733 43.742 42.059 -0.084 0.000 1.325 172 L HN 0.369 nan 8.230 nan 0.000 0.418 173 V N 3.464 123.382 119.914 0.007 0.000 2.540 173 V HA 0.791 4.912 4.120 0.002 0.000 0.302 173 V C -0.078 175.927 176.094 -0.148 0.000 1.035 173 V CA -0.332 61.866 62.300 -0.169 0.000 0.873 173 V CB 1.692 33.240 31.823 -0.459 0.000 0.992 173 V HN 0.893 nan 8.190 nan 0.000 0.428 174 A N 5.273 127.842 122.820 -0.419 0.000 2.288 174 A HA 0.890 5.211 4.320 0.002 0.000 0.320 174 A C -1.178 176.194 177.584 -0.355 0.000 1.217 174 A CA -0.407 51.353 52.037 -0.461 0.000 0.840 174 A CB 1.023 19.428 19.000 -0.993 0.000 1.179 174 A HN 0.812 nan 8.150 nan 0.000 0.504 175 L N 2.199 123.360 121.223 -0.103 0.000 2.431 175 L HA 0.804 5.146 4.340 0.002 0.000 0.266 175 L C -0.411 176.482 176.870 0.039 0.000 0.978 175 L CA 0.114 54.935 54.840 -0.030 0.000 0.822 175 L CB 2.273 44.359 42.059 0.046 0.000 1.310 175 L HN 0.635 nan 8.230 nan 0.000 0.409 176 S N 0.996 116.731 115.700 0.058 0.000 2.538 176 S HA 0.680 5.151 4.470 0.002 0.000 0.288 176 S C 0.075 174.792 174.600 0.194 0.000 1.108 176 S CA 0.196 58.471 58.200 0.124 0.000 0.971 176 S CB 1.394 64.645 63.200 0.085 0.000 1.041 176 S HN 0.835 nan 8.310 nan 0.000 0.483 177 T N 0.341 114.992 114.554 0.162 0.000 3.228 177 T HA 0.530 4.881 4.350 0.002 0.000 0.278 177 T C 1.134 175.928 174.700 0.157 0.000 1.014 177 T CA 0.312 62.492 62.100 0.134 0.000 0.904 177 T CB 0.148 69.058 68.868 0.070 0.000 1.110 177 T HN 1.603 nan 8.240 nan 0.000 0.541 178 G N 1.443 110.360 108.800 0.195 0.000 2.192 178 G HA2 -0.183 3.778 3.960 0.002 0.000 0.193 178 G HA3 -0.183 3.778 3.960 0.002 0.000 0.193 178 G C 0.182 175.106 174.900 0.040 0.000 0.999 178 G CA -0.232 44.948 45.100 0.133 0.000 0.659 178 G HN 0.526 nan 8.290 nan 0.000 0.503 179 Q N 0.176 119.998 119.800 0.037 0.000 2.182 179 Q HA 0.560 4.901 4.340 0.002 0.000 0.305 179 Q C 0.837 176.845 176.000 0.013 0.000 0.880 179 Q CA 0.814 56.631 55.803 0.023 0.000 1.131 179 Q CB 0.992 29.754 28.738 0.039 0.000 1.237 179 Q HN 1.803 nan 8.270 nan 0.000 0.447 180 G N -0.996 107.788 108.800 -0.026 0.000 2.631 180 G HA2 -0.110 3.852 3.960 0.002 0.000 0.504 180 G HA3 -0.110 3.852 3.960 0.002 0.000 0.504 180 G C -1.201 173.680 174.900 -0.031 0.000 1.306 180 G CA -0.812 44.265 45.100 -0.038 0.000 0.897 180 G HN 0.127 nan 8.290 nan 0.000 0.520 181 V N 1.620 121.507 119.914 -0.045 0.000 2.459 181 V HA 0.597 4.718 4.120 0.002 0.000 0.295 181 V C -0.671 175.384 176.094 -0.065 0.000 1.029 181 V CA -0.707 61.562 62.300 -0.051 0.000 0.874 181 V CB 1.783 33.561 31.823 -0.075 0.000 0.985 181 V HN 0.725 nan 8.190 nan 0.000 0.438 182 D N 4.492 124.856 120.400 -0.059 0.000 2.350 182 D HA 0.594 5.236 4.640 0.002 0.000 0.245 182 D C -0.700 175.426 176.300 -0.290 0.000 1.036 182 D CA -0.292 53.574 54.000 -0.223 0.000 0.848 182 D CB 2.828 43.469 40.800 -0.265 0.000 1.307 182 D HN 0.275 nan 8.370 nan 0.000 0.469 183 L N 1.688 122.609 121.223 -0.504 0.000 2.322 183 L HA 0.517 4.858 4.340 0.002 0.000 0.281 183 L C -0.813 175.657 176.870 -0.666 0.000 1.014 183 L CA -0.760 53.858 54.840 -0.371 0.000 0.815 183 L CB 0.830 42.780 42.059 -0.182 0.000 1.247 183 L HN 0.198 nan 8.230 nan 0.000 0.421 184 F N 2.444 122.332 119.950 -0.103 0.000 2.551 184 F HA 0.592 5.120 4.527 0.002 0.000 0.316 184 F C 0.008 175.887 175.800 0.132 0.000 1.089 184 F CA -0.582 57.410 58.000 -0.014 0.000 0.915 184 F CB 2.276 41.244 39.000 -0.053 0.000 1.186 184 F HN 0.329 nan 8.300 nan 0.000 0.456 185 M N 3.151 122.942 119.600 0.318 0.000 2.383 185 M HA 0.481 4.962 4.480 0.002 0.000 0.325 185 M C -1.326 175.075 176.300 0.169 0.000 1.092 185 M CA -1.058 54.384 55.300 0.237 0.000 0.961 185 M CB 1.637 34.291 32.600 0.090 0.000 1.672 185 M HN 0.564 nan 8.290 nan 0.000 0.438 186 L N 4.338 125.537 121.223 -0.040 0.000 2.361 186 L HA 0.254 4.595 4.340 0.002 0.000 0.278 186 L C -0.638 176.114 176.870 -0.197 0.000 1.113 186 L CA 0.425 54.997 54.840 -0.447 0.000 0.849 186 L CB 0.341 42.000 42.059 -0.667 0.000 1.155 186 L HN 0.549 nan 8.230 nan 0.000 0.452 187 D N 7.146 127.443 120.400 -0.172 0.000 2.428 187 D HA 0.288 4.929 4.640 0.002 0.000 0.221 187 D C -1.990 174.241 176.300 -0.115 0.000 1.123 187 D CA -2.154 51.788 54.000 -0.097 0.000 0.869 187 D CB 1.653 42.420 40.800 -0.054 0.000 1.032 187 D HN 0.366 nan 8.370 nan 0.000 0.506 188 P HA 0.021 nan 4.420 nan 0.000 0.223 188 P C 0.906 178.169 177.300 -0.061 0.000 1.151 188 P CA 0.545 63.593 63.100 -0.087 0.000 0.787 188 P CB 0.319 31.982 31.700 -0.062 0.000 0.788 189 A N -0.665 122.127 122.820 -0.048 0.000 1.968 189 A HA -0.089 4.232 4.320 0.002 0.000 0.217 189 A C 2.004 179.568 177.584 -0.034 0.000 1.169 189 A CA 1.211 53.227 52.037 -0.034 0.000 0.638 189 A CB -1.285 17.700 19.000 -0.024 0.000 0.812 189 A HN 0.202 nan 8.150 nan 0.000 0.446 190 L N -1.647 119.550 121.223 -0.042 0.000 2.408 190 L HA 0.369 4.710 4.340 0.002 0.000 0.215 190 L C 1.443 178.284 176.870 -0.048 0.000 1.081 190 L CA 1.638 56.456 54.840 -0.036 0.000 0.840 190 L CB -0.101 41.941 42.059 -0.028 0.000 1.002 190 L HN 0.673 nan 8.230 nan 0.000 0.468 191 G N 0.211 108.964 108.800 -0.078 0.000 2.198 191 G HA2 -0.212 3.749 3.960 0.002 0.000 0.257 191 G HA3 -0.212 3.749 3.960 0.002 0.000 0.257 191 G C -0.017 174.821 174.900 -0.103 0.000 1.042 191 G CA 0.406 45.449 45.100 -0.095 0.000 0.791 191 G HN 0.409 nan 8.290 nan 0.000 0.502 192 E N -1.195 118.932 120.200 -0.122 0.000 2.340 192 E HA 0.534 4.885 4.350 0.002 0.000 0.273 192 E C -0.712 175.817 176.600 -0.119 0.000 0.891 192 E CA -0.909 55.453 56.400 -0.064 0.000 0.757 192 E CB 1.362 31.071 29.700 0.015 0.000 1.231 192 E HN 0.053 nan 8.360 nan 0.000 0.439 193 F N 0.823 120.784 119.950 0.019 0.000 2.427 193 F HA 0.197 4.725 4.527 0.002 0.000 0.352 193 F C 0.508 176.380 175.800 0.119 0.000 1.100 193 F CA -0.334 57.702 58.000 0.060 0.000 1.191 193 F CB 0.876 39.883 39.000 0.013 0.000 1.128 193 F HN 0.021 nan 8.300 nan 0.000 0.533 194 V N 5.111 125.213 119.914 0.312 0.000 2.459 194 V HA 0.245 4.367 4.120 0.002 0.000 0.295 194 V C -0.403 175.813 176.094 0.204 0.000 1.029 194 V CA -1.057 61.370 62.300 0.212 0.000 0.874 194 V CB 1.743 33.623 31.823 0.095 0.000 0.985 194 V HN 0.508 nan 8.190 nan 0.000 0.438 195 L N 6.551 127.837 121.223 0.105 0.000 2.477 195 L HA 0.198 4.539 4.340 0.002 0.000 0.272 195 L C 0.864 177.590 176.870 -0.241 0.000 1.157 195 L CA 0.841 55.500 54.840 -0.303 0.000 0.889 195 L CB 1.095 42.953 42.059 -0.334 0.000 1.158 195 L HN 0.624 nan 8.230 nan 0.000 0.473 196 V N 0.762 120.486 119.914 -0.317 0.000 3.612 196 V HA 0.473 4.594 4.120 0.002 0.000 0.268 196 V C 0.452 176.429 176.094 -0.194 0.000 1.365 196 V CA -0.036 62.157 62.300 -0.179 0.000 1.044 196 V CB -0.184 31.579 31.823 -0.099 0.000 0.820 196 V HN 0.810 nan 8.190 nan 0.000 0.444 197 E N 0.729 120.753 120.200 -0.292 0.000 2.311 197 E HA 0.413 4.764 4.350 0.002 0.000 0.281 197 E C -1.480 174.951 176.600 -0.282 0.000 0.905 197 E CA -0.513 55.751 56.400 -0.226 0.000 0.778 197 E CB 2.502 32.107 29.700 -0.158 0.000 1.240 197 E HN 0.341 nan 8.360 nan 0.000 0.410 198 K N 2.589 122.871 120.400 -0.197 0.000 2.185 198 K HA 0.172 4.493 4.320 0.002 0.000 0.269 198 K C -0.902 175.643 176.600 -0.091 0.000 0.987 198 K CA -0.268 55.923 56.287 -0.160 0.000 0.865 198 K CB 0.830 33.277 32.500 -0.089 0.000 1.090 198 K HN 0.561 nan 8.250 nan 0.000 0.450 199 D N 1.998 122.357 120.400 -0.069 0.000 2.705 199 D HA -0.151 4.490 4.640 0.002 0.000 0.240 199 D C -0.546 175.722 176.300 -0.052 0.000 1.137 199 D CA 0.794 54.769 54.000 -0.041 0.000 0.677 199 D CB -0.828 39.962 40.800 -0.017 0.000 1.049 199 D HN 0.258 nan 8.370 nan 0.000 0.427 200 V N -1.073 118.799 119.914 -0.069 0.000 2.715 200 V HA 0.482 4.603 4.120 0.002 0.000 0.299 200 V C 0.544 176.607 176.094 -0.051 0.000 1.054 200 V CA -0.151 62.110 62.300 -0.065 0.000 1.077 200 V CB 1.573 33.349 31.823 -0.078 0.000 0.972 200 V HN 0.096 nan 8.190 nan 0.000 0.484 201 K N 4.893 125.268 120.400 -0.042 0.000 2.323 201 K HA 0.544 4.865 4.320 0.002 0.000 0.259 201 K C -0.508 176.075 176.600 -0.027 0.000 0.947 201 K CA -0.767 55.501 56.287 -0.032 0.000 0.819 201 K CB 2.473 34.959 32.500 -0.023 0.000 1.109 201 K HN 0.919 nan 8.250 nan 0.000 0.429 202 I N 2.353 122.910 120.570 -0.022 0.000 2.692 202 I HA -0.038 4.133 4.170 0.002 0.000 0.284 202 I C 0.360 176.479 176.117 0.003 0.000 1.159 202 I CA 0.018 61.311 61.300 -0.011 0.000 1.423 202 I CB 0.542 38.541 38.000 -0.002 0.000 1.380 202 I HN 0.354 nan 8.210 nan 0.000 0.580 203 K N 6.498 126.905 120.400 0.012 0.000 2.485 203 K HA -0.014 4.307 4.320 0.002 0.000 0.277 203 K C 0.916 177.533 176.600 0.028 0.000 0.990 203 K CA -0.394 55.904 56.287 0.019 0.000 0.994 203 K CB 0.516 33.030 32.500 0.023 0.000 0.906 203 K HN 0.466 nan 8.250 nan 0.000 0.488 204 K N 1.952 122.369 120.400 0.028 0.000 2.103 204 K HA -0.131 4.191 4.320 0.002 0.000 0.207 204 K C 0.477 177.111 176.600 0.056 0.000 1.048 204 K CA 1.454 57.763 56.287 0.037 0.000 0.930 204 K CB -0.014 32.505 32.500 0.031 0.000 0.716 204 K HN 0.447 nan 8.250 nan 0.000 0.444 205 K N -0.272 120.161 120.400 0.056 0.000 2.535 205 K HA 0.357 4.678 4.320 0.002 0.000 0.251 205 K C -0.555 176.069 176.600 0.040 0.000 0.942 205 K CA -0.363 55.972 56.287 0.080 0.000 0.798 205 K CB 1.951 34.506 32.500 0.092 0.000 1.267 205 K HN 0.084 nan 8.250 nan 0.000 0.434 206 G N 1.623 110.449 108.800 0.043 0.000 2.795 206 G HA2 0.408 4.369 3.960 0.002 0.000 0.267 206 G HA3 0.408 4.369 3.960 0.002 0.000 0.267 206 G C -0.533 174.144 174.900 -0.371 0.000 1.362 206 G CA -0.475 44.585 45.100 -0.066 0.000 1.048 206 G HN 0.571 nan 8.290 nan 0.000 0.547 207 K N -0.653 119.450 120.400 -0.494 0.000 2.761 207 K HA 0.353 4.674 4.320 0.002 0.000 0.196 207 K C -0.853 175.423 176.600 -0.540 0.000 1.134 207 K CA 0.060 55.783 56.287 -0.939 0.000 1.082 207 K CB 0.717 32.918 32.500 -0.499 0.000 0.768 207 K HN 0.268 nan 8.250 nan 0.000 0.475 208 I N 1.220 121.686 120.570 -0.173 0.000 2.656 208 I HA 0.319 4.490 4.170 0.002 0.000 0.292 208 I C -1.063 175.282 176.117 0.380 0.000 1.144 208 I CA -1.334 60.037 61.300 0.118 0.000 1.038 208 I CB 1.718 39.747 38.000 0.048 0.000 1.244 208 I HN 0.025 nan 8.210 nan 0.000 0.420 209 Y N 3.188 123.659 120.300 0.285 0.000 2.485 209 Y HA 0.806 5.357 4.550 0.002 0.000 0.345 209 Y C -0.554 175.463 175.900 0.195 0.000 0.998 209 Y CA -1.114 57.136 58.100 0.251 0.000 1.059 209 Y CB 1.948 40.524 38.460 0.193 0.000 1.234 209 Y HN 0.402 nan 8.280 nan 0.000 0.461 210 S N 5.868 121.673 115.700 0.174 0.000 2.746 210 S HA 0.730 5.201 4.470 0.002 0.000 0.273 210 S C -1.383 173.298 174.600 0.135 0.000 1.172 210 S CA -0.593 57.714 58.200 0.178 0.000 1.116 210 S CB -0.206 63.226 63.200 0.387 0.000 1.057 210 S HN 1.042 nan 8.310 nan 0.000 0.483 211 L N 2.090 123.290 121.223 -0.038 0.000 2.720 211 L HA 0.722 5.063 4.340 0.002 0.000 0.261 211 L C -1.165 175.212 176.870 -0.822 0.000 1.046 211 L CA -1.155 53.439 54.840 -0.411 0.000 0.886 211 L CB 1.526 43.437 42.059 -0.246 0.000 1.493 211 L HN 0.436 nan 8.230 nan 0.000 0.407 212 N N 1.188 119.202 118.700 -1.143 0.000 2.448 212 N HA 0.135 4.876 4.740 0.002 0.000 0.250 212 N C 0.257 175.627 175.510 -0.233 0.000 1.136 212 N CA 0.181 52.754 53.050 -0.796 0.000 0.953 212 N CB 0.608 38.740 38.487 -0.590 0.000 1.251 212 N HN 0.776 nan 8.380 nan 0.000 0.502 213 E N 1.469 121.589 120.200 -0.133 0.000 2.482 213 E HA -0.021 4.331 4.350 0.002 0.000 0.196 213 E C 1.372 177.853 176.600 -0.199 0.000 1.047 213 E CA 0.092 56.489 56.400 -0.005 0.000 0.869 213 E CB 0.183 29.930 29.700 0.078 0.000 0.836 213 E HN 0.706 nan 8.360 nan 0.000 0.520 214 G N 0.301 108.929 108.800 -0.286 0.000 2.535 214 G HA2 -0.219 3.742 3.960 0.002 0.000 0.218 214 G HA3 -0.219 3.742 3.960 0.002 0.000 0.218 214 G C 0.729 175.361 174.900 -0.447 0.000 1.122 214 G CA 0.412 45.296 45.100 -0.361 0.000 0.769 214 G HN 0.253 nan 8.290 nan 0.000 0.549 215 Y N 0.242 120.385 120.300 -0.262 0.000 2.493 215 Y HA 0.489 5.040 4.550 0.003 0.000 0.275 215 Y C 2.407 177.736 175.900 -0.951 0.000 1.183 215 Y CA -0.802 57.122 58.100 -0.293 0.000 1.258 215 Y CB -0.165 38.253 38.460 -0.071 0.000 1.108 215 Y HN 0.194 nan 8.280 nan 0.000 0.521 216 A N 0.874 123.082 122.820 -1.020 0.000 1.927 216 A HA -0.337 3.984 4.320 0.002 0.000 0.220 216 A C 2.310 179.491 177.584 -0.671 0.000 1.185 216 A CA 2.228 53.588 52.037 -1.127 0.000 0.639 216 A CB -0.529 18.204 19.000 -0.445 0.000 0.820 216 A HN 0.461 nan 8.150 nan 0.000 0.451 217 K N -1.921 118.125 120.400 -0.589 0.000 2.281 217 K HA -0.179 4.142 4.320 0.002 0.000 0.203 217 K C 0.657 176.901 176.600 -0.594 0.000 1.046 217 K CA 1.679 57.597 56.287 -0.615 0.000 0.938 217 K CB -0.226 31.780 32.500 -0.824 0.000 0.737 217 K HN 0.640 nan 8.250 nan 0.000 0.458 218 Y N -1.036 119.188 120.300 -0.126 0.000 2.531 218 Y HA 0.246 4.796 4.550 0.001 0.000 0.249 218 Y C -0.137 175.831 175.900 0.113 0.000 1.168 218 Y CA -1.043 57.052 58.100 -0.007 0.000 1.226 218 Y CB 0.183 38.647 38.460 0.008 0.000 1.177 218 Y HN -0.178 nan 8.280 nan 0.000 0.527 219 F N 2.396 122.418 119.950 0.119 0.000 2.496 219 F HA 0.143 4.671 4.527 0.001 0.000 0.344 219 F C 0.937 176.775 175.800 0.063 0.000 1.155 219 F CA -1.560 56.491 58.000 0.085 0.000 1.302 219 F CB 0.156 39.192 39.000 0.060 0.000 1.159 219 F HN 0.156 nan 8.300 nan 0.000 0.595 220 D N 0.723 121.270 120.400 0.246 0.000 2.371 220 D HA 0.304 4.945 4.640 0.002 0.000 0.242 220 D C 0.811 177.170 176.300 0.098 0.000 1.218 220 D CA -0.099 53.977 54.000 0.126 0.000 0.945 220 D CB 0.265 41.105 40.800 0.068 0.000 1.137 220 D HN 0.469 nan 8.370 nan 0.000 0.464 221 A N 0.433 123.282 122.820 0.048 0.000 1.930 221 A HA 0.073 4.394 4.320 0.002 0.000 0.217 221 A C 2.173 179.754 177.584 -0.004 0.000 1.175 221 A CA 2.137 54.191 52.037 0.027 0.000 0.627 221 A CB -1.240 17.763 19.000 0.006 0.000 0.815 221 A HN 0.702 nan 8.150 nan 0.000 0.443 222 A N -0.820 121.969 122.820 -0.053 0.000 1.902 222 A HA -0.094 4.227 4.320 0.002 0.000 0.217 222 A C 2.314 179.839 177.584 -0.098 0.000 1.181 222 A CA 2.324 54.278 52.037 -0.137 0.000 0.623 222 A CB -1.247 17.591 19.000 -0.270 0.000 0.818 222 A HN 0.426 nan 8.150 nan 0.000 0.443 223 T N -0.316 114.208 114.554 -0.050 0.000 2.777 223 T HA -0.107 4.244 4.350 0.002 0.000 0.266 223 T C 2.028 176.708 174.700 -0.032 0.000 1.040 223 T CA 1.852 63.931 62.100 -0.035 0.000 1.141 223 T CB -0.584 68.066 68.868 -0.363 0.000 0.868 223 T HN 0.544 nan 8.240 nan 0.000 0.444 224 T N 1.730 116.314 114.554 0.051 0.000 2.684 224 T HA -0.161 4.190 4.350 0.002 0.000 0.267 224 T C 1.942 176.679 174.700 0.062 0.000 1.036 224 T CA 1.697 63.879 62.100 0.136 0.000 1.148 224 T CB -0.316 68.640 68.868 0.147 0.000 0.863 224 T HN 0.599 nan 8.240 nan 0.000 0.436 225 E N -0.334 119.886 120.200 0.034 0.000 2.051 225 E HA -0.206 4.145 4.350 0.002 0.000 0.192 225 E C 2.072 178.678 176.600 0.010 0.000 0.991 225 E CA 1.097 57.503 56.400 0.010 0.000 0.799 225 E CB -0.308 29.389 29.700 -0.006 0.000 0.748 225 E HN 0.605 nan 8.360 nan 0.000 0.449 226 Y N 0.868 121.119 120.300 -0.083 0.000 2.097 226 Y HA -0.239 4.312 4.550 0.002 0.000 0.282 226 Y C 2.165 177.966 175.900 -0.164 0.000 1.152 226 Y CA 1.775 59.821 58.100 -0.090 0.000 1.136 226 Y CB -0.474 38.005 38.460 0.030 0.000 0.975 226 Y HN -0.063 nan 8.280 nan 0.000 0.498 227 V N 0.722 120.537 119.914 -0.165 0.000 2.332 227 V HA -0.349 3.772 4.120 0.002 0.000 0.248 227 V C 2.475 178.387 176.094 -0.303 0.000 1.055 227 V CA 2.192 64.281 62.300 -0.351 0.000 1.038 227 V CB -0.756 31.005 31.823 -0.104 0.000 0.651 227 V HN 0.456 nan 8.190 nan 0.000 0.450 228 Q N 0.086 119.820 119.800 -0.110 0.000 2.096 228 Q HA -0.300 4.041 4.340 0.002 0.000 0.208 228 Q C 2.375 178.353 176.000 -0.036 0.000 0.993 228 Q CA 2.101 57.906 55.803 0.004 0.000 0.862 228 Q CB -0.239 28.498 28.738 -0.001 0.000 0.915 228 Q HN 0.620 nan 8.270 nan 0.000 0.416 229 K N 0.082 120.372 120.400 -0.184 0.000 2.097 229 K HA -0.120 4.201 4.320 0.002 0.000 0.206 229 K C 2.041 178.413 176.600 -0.379 0.000 1.049 229 K CA 0.933 57.078 56.287 -0.236 0.000 0.933 229 K CB 0.080 32.417 32.500 -0.273 0.000 0.717 229 K HN -0.011 nan 8.250 nan 0.000 0.442 230 K N 1.026 121.051 120.400 -0.625 0.000 2.097 230 K HA -0.120 4.201 4.320 0.002 0.000 0.206 230 K C 1.762 178.121 176.600 -0.402 0.000 1.049 230 K CA 1.489 57.339 56.287 -0.729 0.000 0.933 230 K CB -0.026 31.805 32.500 -1.115 0.000 0.717 230 K HN 0.177 nan 8.250 nan 0.000 0.442 231 K N -0.819 119.374 120.400 -0.345 0.000 2.211 231 K HA 0.083 4.404 4.320 0.002 0.000 0.201 231 K C 0.209 176.429 176.600 -0.633 0.000 1.052 231 K CA 0.465 56.513 56.287 -0.398 0.000 0.973 231 K CB 0.258 32.535 32.500 -0.371 0.000 0.766 231 K HN -0.046 nan 8.250 nan 0.000 0.466 232 F N 1.671 121.553 119.950 -0.112 0.000 2.531 232 F HA 0.295 4.824 4.527 0.002 0.000 0.333 232 F C -2.500 173.247 175.800 -0.089 0.000 1.292 232 F CA -2.746 55.207 58.000 -0.078 0.000 1.184 232 F CB 0.789 39.748 39.000 -0.068 0.000 1.426 232 F HN -0.207 nan 8.300 nan 0.000 0.559 233 P HA 0.171 nan 4.420 nan 0.000 0.275 233 P C 0.237 177.553 177.300 0.026 0.000 1.228 233 P CA -0.129 62.964 63.100 -0.011 0.000 0.786 233 P CB 0.991 32.676 31.700 -0.025 0.000 0.927 234 E N 0.780 120.987 120.200 0.011 0.000 2.452 234 E HA -0.053 4.298 4.350 0.002 0.000 0.197 234 E C 0.266 176.874 176.600 0.013 0.000 1.022 234 E CA 0.383 56.793 56.400 0.017 0.000 0.890 234 E CB -0.036 29.667 29.700 0.006 0.000 0.918 234 E HN 0.547 nan 8.360 nan 0.000 0.496 235 D N 0.063 120.470 120.400 0.012 0.000 2.325 235 D HA 0.064 4.705 4.640 0.002 0.000 0.225 235 D C 1.281 177.591 176.300 0.017 0.000 1.096 235 D CA 0.396 54.405 54.000 0.014 0.000 0.844 235 D CB 0.217 41.026 40.800 0.016 0.000 0.925 235 D HN 0.164 nan 8.370 nan 0.000 0.513 236 G N 0.387 109.198 108.800 0.018 0.000 2.184 236 G HA2 -0.307 3.654 3.960 0.002 0.000 0.264 236 G HA3 -0.307 3.654 3.960 0.002 0.000 0.264 236 G C 0.438 175.349 174.900 0.019 0.000 0.975 236 G CA 0.558 45.669 45.100 0.018 0.000 0.642 236 G HN 0.805 nan 8.290 nan 0.000 0.536 237 S N -0.088 115.627 115.700 0.025 0.000 2.603 237 S HA 0.770 5.241 4.470 0.002 0.000 0.268 237 S C 0.712 175.332 174.600 0.033 0.000 1.317 237 S CA 0.298 58.519 58.200 0.035 0.000 1.012 237 S CB 1.932 65.168 63.200 0.059 0.000 0.926 237 S HN 1.879 nan 8.310 nan 0.000 0.539 238 A N 2.275 125.115 122.820 0.034 0.000 2.462 238 A HA 0.561 4.882 4.320 0.002 0.000 0.243 238 A C -2.134 175.484 177.584 0.058 0.000 1.076 238 A CA -1.320 50.732 52.037 0.024 0.000 0.773 238 A CB -1.023 17.983 19.000 0.010 0.000 1.010 238 A HN 0.730 nan 8.150 nan 0.000 0.493 239 P HA 0.096 nan 4.420 nan 0.000 0.270 239 P C -0.656 176.760 177.300 0.194 0.000 1.223 239 P CA 0.221 63.345 63.100 0.040 0.000 0.785 239 P CB 0.181 31.834 31.700 -0.079 0.000 0.923 240 Y N -0.238 120.058 120.300 -0.006 0.000 2.397 240 Y HA 0.275 4.826 4.550 0.002 0.000 0.335 240 Y C 1.861 177.838 175.900 0.128 0.000 1.213 240 Y CA -0.806 57.344 58.100 0.085 0.000 1.391 240 Y CB 0.458 39.030 38.460 0.186 0.000 1.293 240 Y HN 0.407 nan 8.280 nan 0.000 0.557 241 G N 0.687 109.592 108.800 0.175 0.000 2.503 241 G HA2 0.469 4.430 3.960 0.002 0.000 0.257 241 G HA3 0.469 4.430 3.960 0.002 0.000 0.257 241 G C -1.061 173.836 174.900 -0.004 0.000 1.214 241 G CA -0.477 44.665 45.100 0.070 0.000 0.839 241 G HN 0.754 nan 8.290 nan 0.000 0.559 242 A N 1.801 124.532 122.820 -0.148 0.000 2.317 242 A HA 0.877 5.198 4.320 0.002 0.000 0.327 242 A C -0.004 177.469 177.584 -0.186 0.000 1.178 242 A CA -0.745 51.035 52.037 -0.429 0.000 0.817 242 A CB 1.168 19.883 19.000 -0.475 0.000 1.189 242 A HN 0.559 nan 8.150 nan 0.000 0.489 243 R N 0.729 121.143 120.500 -0.142 0.000 2.584 243 R HA 0.411 4.752 4.340 0.002 0.000 0.276 243 R C -2.316 174.070 176.300 0.143 0.000 1.046 243 R CA -0.453 55.656 56.100 0.014 0.000 0.906 243 R CB 1.696 32.021 30.300 0.043 0.000 1.215 243 R HN 0.783 nan 8.270 nan 0.000 0.449 244 Y N 1.862 122.171 120.300 0.015 0.000 2.294 244 Y HA 0.165 4.717 4.550 0.002 0.000 0.329 244 Y C 0.249 176.199 175.900 0.083 0.000 1.135 244 Y CA -0.427 57.720 58.100 0.079 0.000 1.213 244 Y CB 1.118 39.616 38.460 0.064 0.000 1.141 244 Y HN 0.339 nan 8.280 nan 0.000 0.446 245 V N 3.783 123.590 119.914 -0.178 0.000 2.591 245 V HA 0.052 4.173 4.120 0.002 0.000 0.249 245 V C 1.711 177.661 176.094 -0.241 0.000 1.053 245 V CA 1.982 64.195 62.300 -0.145 0.000 1.068 245 V CB -0.600 31.164 31.823 -0.098 0.000 0.689 245 V HN 1.251 nan 8.190 nan 0.000 0.462 246 G N 0.411 108.856 108.800 -0.591 0.000 2.141 246 G HA2 -0.245 3.716 3.960 0.002 0.000 0.242 246 G HA3 -0.245 3.716 3.960 0.002 0.000 0.242 246 G C 0.356 175.168 174.900 -0.146 0.000 0.982 246 G CA 0.432 45.291 45.100 -0.402 0.000 0.662 246 G HN 0.765 nan 8.290 nan 0.000 0.527 247 S N -0.430 115.174 115.700 -0.160 0.000 2.659 247 S HA 0.639 5.110 4.470 0.002 0.000 0.312 247 S C 1.329 175.848 174.600 -0.134 0.000 1.114 247 S CA 0.330 58.480 58.200 -0.083 0.000 1.063 247 S CB 1.098 64.266 63.200 -0.054 0.000 0.996 247 S HN 0.366 nan 8.310 nan 0.000 0.478 248 M N 4.565 124.102 119.600 -0.105 0.000 2.080 248 M HA -0.077 4.404 4.480 0.002 0.000 0.260 248 M C 1.327 177.417 176.300 -0.349 0.000 1.068 248 M CA 2.079 57.254 55.300 -0.208 0.000 1.109 248 M CB -0.308 32.233 32.600 -0.098 0.000 1.342 248 M HN 0.695 nan 8.290 nan 0.000 0.405 249 V N 0.551 120.297 119.914 -0.279 0.000 2.407 249 V HA -0.241 3.881 4.120 0.002 0.000 0.248 249 V C 2.596 178.476 176.094 -0.355 0.000 1.055 249 V CA 1.821 63.873 62.300 -0.413 0.000 1.049 249 V CB -1.454 30.161 31.823 -0.347 0.000 0.662 249 V HN 0.621 nan 8.190 nan 0.000 0.455 250 A N -0.330 122.356 122.820 -0.223 0.000 1.898 250 A HA -0.204 4.117 4.320 0.002 0.000 0.216 250 A C 2.060 179.556 177.584 -0.147 0.000 1.181 250 A CA 1.780 53.737 52.037 -0.135 0.000 0.620 250 A CB -0.480 18.472 19.000 -0.080 0.000 0.819 250 A HN 0.527 nan 8.150 nan 0.000 0.442 251 D N -0.287 119.971 120.400 -0.237 0.000 2.123 251 D HA -0.077 4.564 4.640 0.002 0.000 0.200 251 D C 2.118 178.222 176.300 -0.327 0.000 0.976 251 D CA 1.345 55.204 54.000 -0.235 0.000 0.831 251 D CB -0.235 40.415 40.800 -0.250 0.000 0.974 251 D HN 0.204 nan 8.370 nan 0.000 0.469 252 V N 0.795 120.398 119.914 -0.519 0.000 2.343 252 V HA -0.248 3.874 4.120 0.002 0.000 0.247 252 V C 2.359 178.316 176.094 -0.228 0.000 1.051 252 V CA 1.716 63.763 62.300 -0.422 0.000 1.036 252 V CB -0.544 30.989 31.823 -0.484 0.000 0.654 252 V HN 0.219 nan 8.190 nan 0.000 0.451 253 H N 0.403 119.274 119.070 -0.332 0.000 2.353 253 H HA -0.138 4.419 4.556 0.002 0.000 0.300 253 H C 2.449 177.708 175.328 -0.116 0.000 1.090 253 H CA 2.146 58.097 56.048 -0.161 0.000 1.327 253 H CB -0.116 29.567 29.762 -0.132 0.000 1.383 253 H HN 0.211 nan 8.280 nan 0.000 0.508 254 R N -0.487 119.916 120.500 -0.162 0.000 2.096 254 R HA -0.121 4.220 4.340 0.002 0.000 0.235 254 R C 1.728 177.959 176.300 -0.115 0.000 1.127 254 R CA 1.874 57.877 56.100 -0.162 0.000 0.968 254 R CB -0.263 30.044 30.300 0.011 0.000 0.861 254 R HN 0.381 nan 8.270 nan 0.000 0.440 255 T N 1.730 116.246 114.554 -0.063 0.000 2.821 255 T HA -0.145 4.206 4.350 0.002 0.000 0.267 255 T C 1.676 176.352 174.700 -0.040 0.000 1.046 255 T CA 1.123 63.226 62.100 0.006 0.000 1.139 255 T CB -0.200 68.698 68.868 0.050 0.000 0.871 255 T HN 0.157 nan 8.240 nan 0.000 0.454 256 L N 2.180 123.334 121.223 -0.115 0.000 2.017 256 L HA -0.068 4.273 4.340 0.002 0.000 0.208 256 L C 2.527 179.286 176.870 -0.184 0.000 1.073 256 L CA 1.689 56.454 54.840 -0.126 0.000 0.745 256 L CB -0.620 41.372 42.059 -0.112 0.000 0.894 256 L HN 0.286 nan 8.230 nan 0.000 0.432 257 V N -4.395 115.308 119.914 -0.352 0.000 2.878 257 V HA -0.073 4.048 4.120 0.002 0.000 0.250 257 V C 1.870 177.819 176.094 -0.241 0.000 1.075 257 V CA 0.898 62.969 62.300 -0.382 0.000 1.096 257 V CB -0.922 30.534 31.823 -0.612 0.000 0.724 257 V HN 0.398 nan 8.190 nan 0.000 0.467 258 Y N 1.753 121.995 120.300 -0.096 0.000 2.498 258 Y HA 0.655 5.206 4.550 0.002 0.000 0.259 258 Y C 1.520 177.390 175.900 -0.049 0.000 1.086 258 Y CA -0.113 57.949 58.100 -0.063 0.000 1.287 258 Y CB 0.224 38.651 38.460 -0.055 0.000 1.146 258 Y HN 0.557 nan 8.280 nan 0.000 0.523 259 G N -0.549 108.318 108.800 0.111 0.000 2.712 259 G HA2 0.388 4.349 3.960 0.002 0.000 0.683 259 G HA3 0.388 4.349 3.960 0.002 0.000 0.683 259 G C 0.113 175.070 174.900 0.095 0.000 1.320 259 G CA -0.374 44.772 45.100 0.076 0.000 0.847 259 G HN 1.109 nan 8.290 nan 0.000 0.553 260 G N -1.115 107.752 108.800 0.112 0.000 2.341 260 G HA2 0.423 4.384 3.960 0.002 0.000 0.196 260 G HA3 0.423 4.384 3.960 0.002 0.000 0.196 260 G C -0.530 174.504 174.900 0.223 0.000 1.231 260 G CA 0.183 45.391 45.100 0.180 0.000 1.155 260 G HN 2.209 nan 8.290 nan 0.000 0.529 261 I N -0.384 120.357 120.570 0.286 0.000 2.769 261 I HA 0.783 4.954 4.170 0.002 0.000 0.298 261 I C -1.467 174.826 176.117 0.293 0.000 1.128 261 I CA -1.293 60.163 61.300 0.259 0.000 1.031 261 I CB 1.903 40.061 38.000 0.264 0.000 1.235 261 I HN 0.798 nan 8.210 nan 0.000 0.423 262 F N 7.850 127.854 119.950 0.090 0.000 2.507 262 F HA 0.762 5.290 4.527 0.002 0.000 0.325 262 F C -1.997 173.825 175.800 0.038 0.000 1.116 262 F CA -0.626 57.432 58.000 0.097 0.000 0.930 262 F CB 1.431 40.486 39.000 0.092 0.000 1.146 262 F HN 0.168 nan 8.300 nan 0.000 0.447 263 L N 7.116 127.865 121.223 -0.791 0.000 2.409 263 L HA 0.381 4.722 4.340 0.002 0.000 0.272 263 L C -1.539 174.902 176.870 -0.716 0.000 0.980 263 L CA -0.607 53.836 54.840 -0.662 0.000 0.826 263 L CB 1.883 43.643 42.059 -0.499 0.000 1.268 263 L HN 0.669 nan 8.230 nan 0.000 0.407 264 Y N 4.644 124.645 120.300 -0.499 0.000 2.748 264 Y HA 0.437 4.987 4.550 0.001 0.000 0.359 264 Y C -2.354 173.473 175.900 -0.121 0.000 1.030 264 Y CA -1.890 56.086 58.100 -0.208 0.000 1.169 264 Y CB 1.218 39.654 38.460 -0.040 0.000 1.127 264 Y HN 0.416 nan 8.280 nan 0.000 0.644 265 P HA 0.211 nan 4.420 nan 0.000 0.276 265 P C -0.409 176.962 177.300 0.119 0.000 1.261 265 P CA -0.268 62.845 63.100 0.022 0.000 0.800 265 P CB 1.098 32.761 31.700 -0.063 0.000 1.066 266 A N 1.714 124.595 122.820 0.102 0.000 2.483 266 A HA 0.320 4.641 4.320 0.002 0.000 0.238 266 A C 0.512 178.163 177.584 0.111 0.000 1.070 266 A CA 0.239 52.334 52.037 0.097 0.000 0.770 266 A CB -0.976 18.064 19.000 0.067 0.000 1.008 266 A HN 0.817 nan 8.150 nan 0.000 0.497 267 N N -0.236 118.522 118.700 0.096 0.000 2.774 267 N HA 0.278 5.019 4.740 0.002 0.000 0.264 267 N C 0.117 175.670 175.510 0.072 0.000 1.415 267 N CA -0.638 52.497 53.050 0.142 0.000 0.815 267 N CB 0.603 39.207 38.487 0.195 0.000 1.514 267 N HN 0.507 nan 8.380 nan 0.000 0.523 268 Q N -0.509 119.363 119.800 0.119 0.000 2.181 268 Q HA -0.087 4.254 4.340 0.002 0.000 0.205 268 Q C 1.075 177.023 176.000 -0.087 0.000 0.980 268 Q CA 1.315 57.151 55.803 0.056 0.000 0.862 268 Q CB -0.036 28.802 28.738 0.165 0.000 0.905 268 Q HN 0.520 nan 8.270 nan 0.000 0.429 269 K N -0.068 120.179 120.400 -0.255 0.000 2.186 269 K HA 0.045 4.366 4.320 0.002 0.000 0.202 269 K C 0.115 176.603 176.600 -0.186 0.000 1.052 269 K CA 0.555 56.645 56.287 -0.328 0.000 0.965 269 K CB 0.520 32.661 32.500 -0.599 0.000 0.746 269 K HN -0.052 nan 8.250 nan 0.000 0.457 270 S N 2.130 117.743 115.700 -0.145 0.000 2.150 270 S HA 0.201 4.672 4.470 0.002 0.000 0.171 270 S C -2.123 172.467 174.600 -0.016 0.000 1.620 270 S CA -1.126 57.033 58.200 -0.068 0.000 1.190 270 S CB 1.518 64.692 63.200 -0.043 0.000 1.102 270 S HN 0.138 nan 8.310 nan 0.000 0.464 271 P HA -0.035 nan 4.420 nan 0.000 0.222 271 P C 0.793 178.102 177.300 0.014 0.000 1.153 271 P CA 0.832 63.936 63.100 0.007 0.000 0.798 271 P CB 0.215 31.916 31.700 0.001 0.000 0.796 272 K N -0.280 120.123 120.400 0.005 0.000 2.444 272 K HA 0.261 4.582 4.320 0.002 0.000 0.193 272 K C 1.350 177.956 176.600 0.010 0.000 1.024 272 K CA 0.617 56.907 56.287 0.005 0.000 1.077 272 K CB -0.288 32.209 32.500 -0.006 0.000 0.833 272 K HN 0.240 nan 8.250 nan 0.000 0.517 273 G N 1.717 110.532 108.800 0.025 0.000 2.660 273 G HA2 -0.291 3.670 3.960 0.002 0.000 0.247 273 G HA3 -0.291 3.670 3.960 0.002 0.000 0.247 273 G C 0.190 175.062 174.900 -0.047 0.000 1.328 273 G CA 0.112 45.238 45.100 0.043 0.000 0.884 273 G HN 0.195 nan 8.290 nan 0.000 0.531 274 K N -1.149 119.124 120.400 -0.212 0.000 2.344 274 K HA 0.385 4.706 4.320 0.002 0.000 0.200 274 K C 1.222 177.658 176.600 -0.274 0.000 1.132 274 K CA -0.172 55.912 56.287 -0.337 0.000 0.935 274 K CB 0.013 32.106 32.500 -0.678 0.000 1.089 274 K HN 0.496 nan 8.250 nan 0.000 0.496 275 L N 3.376 124.420 121.223 -0.298 0.000 2.439 275 L HA 0.189 4.530 4.340 0.002 0.000 0.269 275 L C 0.170 176.974 176.870 -0.110 0.000 1.179 275 L CA -0.630 54.119 54.840 -0.153 0.000 0.828 275 L CB 0.520 42.534 42.059 -0.076 0.000 1.106 275 L HN 0.158 nan 8.230 nan 0.000 0.467 276 R N 2.119 122.545 120.500 -0.124 0.000 2.297 276 R HA 0.157 4.498 4.340 0.002 0.000 0.308 276 R C 0.693 176.802 176.300 -0.318 0.000 1.029 276 R CA -0.717 55.231 56.100 -0.254 0.000 0.929 276 R CB 1.232 31.278 30.300 -0.424 0.000 1.046 276 R HN 0.491 nan 8.270 nan 0.000 0.461 277 L N 3.184 124.248 121.223 -0.264 0.000 1.994 277 L HA -0.155 4.186 4.340 0.002 0.000 0.208 277 L C 1.637 178.383 176.870 -0.206 0.000 1.071 277 L CA 1.849 56.582 54.840 -0.177 0.000 0.745 277 L CB -0.513 41.474 42.059 -0.119 0.000 0.892 277 L HN 0.574 nan 8.230 nan 0.000 0.431 278 L N -1.218 119.799 121.223 -0.344 0.000 2.056 278 L HA -0.177 4.164 4.340 0.002 0.000 0.207 278 L C 1.756 178.597 176.870 -0.049 0.000 1.078 278 L CA 1.830 56.561 54.840 -0.182 0.000 0.749 278 L CB -0.675 41.294 42.059 -0.150 0.000 0.901 278 L HN 0.623 nan 8.230 nan 0.000 0.433 279 Y N -4.294 116.040 120.300 0.057 0.000 2.588 279 Y HA 0.449 5.000 4.550 0.002 0.000 0.247 279 Y C 1.283 177.227 175.900 0.074 0.000 1.157 279 Y CA -0.688 57.457 58.100 0.076 0.000 1.215 279 Y CB -0.640 37.845 38.460 0.042 0.000 1.245 279 Y HN 0.132 nan 8.280 nan 0.000 0.534 280 E N -0.512 119.706 120.200 0.029 0.000 2.629 280 E HA 0.090 4.441 4.350 0.002 0.000 0.197 280 E C 1.314 177.933 176.600 0.031 0.000 0.955 280 E CA 0.751 57.190 56.400 0.066 0.000 1.191 280 E CB -0.349 29.385 29.700 0.058 0.000 1.175 280 E HN 0.284 nan 8.360 nan 0.000 0.501 281 C N 1.643 120.940 119.300 -0.005 0.000 2.500 281 C HA 0.048 4.509 4.460 0.002 0.000 0.279 281 C C 2.454 177.475 174.990 0.052 0.000 1.288 281 C CA 0.434 59.470 59.018 0.030 0.000 1.710 281 C CB -0.923 26.827 27.740 0.018 0.000 2.052 281 C HN 0.425 nan 8.230 nan 0.000 0.488 282 N N 1.240 119.968 118.700 0.047 0.000 2.069 282 N HA -0.099 4.643 4.740 0.002 0.000 0.191 282 N C -0.709 174.861 175.510 0.100 0.000 1.031 282 N CA 1.775 54.878 53.050 0.088 0.000 0.852 282 N CB -1.650 36.906 38.487 0.115 0.000 1.018 282 N HN 0.363 nan 8.380 nan 0.000 0.423 283 P HA -0.097 nan 4.420 nan 0.000 0.215 283 P C 1.846 179.207 177.300 0.102 0.000 1.157 283 P CA 1.175 64.301 63.100 0.043 0.000 0.863 283 P CB -0.152 31.556 31.700 0.014 0.000 0.787 284 V N -2.736 117.236 119.914 0.097 0.000 2.667 284 V HA -0.055 4.066 4.120 0.002 0.000 0.252 284 V C 2.197 178.354 176.094 0.106 0.000 1.065 284 V CA 1.656 64.021 62.300 0.108 0.000 1.083 284 V CB -2.018 29.823 31.823 0.031 0.000 0.692 284 V HN 0.004 nan 8.190 nan 0.000 0.468 285 A N -0.252 122.632 122.820 0.107 0.000 1.898 285 A HA -0.160 4.161 4.320 0.002 0.000 0.216 285 A C 2.173 179.821 177.584 0.107 0.000 1.181 285 A CA 1.893 53.991 52.037 0.100 0.000 0.620 285 A CB -0.970 18.091 19.000 0.102 0.000 0.819 285 A HN 0.727 nan 8.150 nan 0.000 0.442 286 Y N 0.649 120.955 120.300 0.009 0.000 2.145 286 Y HA -0.216 4.335 4.550 0.002 0.000 0.286 286 Y C 2.092 177.984 175.900 -0.014 0.000 1.145 286 Y CA 1.737 59.830 58.100 -0.011 0.000 1.148 286 Y CB -0.088 38.347 38.460 -0.042 0.000 0.981 286 Y HN 0.238 nan 8.280 nan 0.000 0.507 287 I N 0.041 120.645 120.570 0.057 0.000 2.179 287 I HA -0.312 3.859 4.170 0.002 0.000 0.242 287 I C 2.312 178.404 176.117 -0.042 0.000 1.088 287 I CA 1.324 62.614 61.300 -0.018 0.000 1.357 287 I CB -1.091 36.952 38.000 0.071 0.000 1.051 287 I HN 0.320 nan 8.210 nan 0.000 0.409 288 I N 0.684 121.260 120.570 0.009 0.000 2.252 288 I HA -0.220 3.951 4.170 0.002 0.000 0.245 288 I C 2.492 178.588 176.117 -0.035 0.000 1.102 288 I CA 1.290 62.593 61.300 0.004 0.000 1.385 288 I CB -0.991 37.031 38.000 0.036 0.000 1.064 288 I HN 0.334 nan 8.210 nan 0.000 0.414 289 E N 0.309 120.473 120.200 -0.059 0.000 2.072 289 E HA -0.219 4.132 4.350 0.002 0.000 0.191 289 E C 2.103 178.620 176.600 -0.138 0.000 0.985 289 E CA 0.826 57.177 56.400 -0.081 0.000 0.801 289 E CB -0.051 29.602 29.700 -0.078 0.000 0.750 289 E HN 0.464 nan 8.360 nan 0.000 0.452 290 Q N -0.183 119.468 119.800 -0.249 0.000 2.234 290 Q HA -0.128 4.213 4.340 0.002 0.000 0.206 290 Q C 1.787 177.706 176.000 -0.136 0.000 0.980 290 Q CA 1.211 56.863 55.803 -0.253 0.000 0.869 290 Q CB -0.146 28.361 28.738 -0.384 0.000 0.912 290 Q HN 0.193 nan 8.270 nan 0.000 0.436 291 A N -0.675 122.084 122.820 -0.101 0.000 2.251 291 A HA 0.364 4.685 4.320 0.002 0.000 0.209 291 A C 1.326 178.884 177.584 -0.042 0.000 1.187 291 A CA 0.843 52.843 52.037 -0.062 0.000 0.823 291 A CB -0.033 18.939 19.000 -0.046 0.000 0.846 291 A HN 0.393 nan 8.150 nan 0.000 0.486 292 G N -1.996 106.778 108.800 -0.044 0.000 2.131 292 G HA2 0.006 3.967 3.960 0.002 0.000 0.223 292 G HA3 0.006 3.967 3.960 0.002 0.000 0.223 292 G C 0.618 175.513 174.900 -0.008 0.000 0.990 292 G CA 0.269 45.355 45.100 -0.025 0.000 0.671 292 G HN 1.302 nan 8.290 nan 0.000 0.521 293 G N -1.165 107.631 108.800 -0.007 0.000 2.642 293 G HA2 0.778 4.739 3.960 0.002 0.000 0.291 293 G HA3 0.778 4.739 3.960 0.002 0.000 0.291 293 G C -0.261 174.648 174.900 0.016 0.000 1.345 293 G CA -1.057 44.051 45.100 0.013 0.000 1.043 293 G HN 0.625 nan 8.290 nan 0.000 0.528 294 L N -0.418 120.823 121.223 0.031 0.000 2.354 294 L HA 0.729 5.070 4.340 0.002 0.000 0.269 294 L C -0.156 176.739 176.870 0.042 0.000 1.005 294 L CA -1.061 53.799 54.840 0.033 0.000 0.819 294 L CB 2.354 44.434 42.059 0.035 0.000 1.311 294 L HN 0.632 nan 8.230 nan 0.000 0.423 295 A N 1.149 123.995 122.820 0.044 0.000 2.385 295 A HA 0.700 5.021 4.320 0.002 0.000 0.290 295 A C -0.740 176.875 177.584 0.051 0.000 1.094 295 A CA -0.406 51.664 52.037 0.055 0.000 0.729 295 A CB 1.859 20.898 19.000 0.065 0.000 1.194 295 A HN 0.565 nan 8.150 nan 0.000 0.442 296 T N 0.185 114.768 114.554 0.048 0.000 2.903 296 T HA 0.529 4.880 4.350 0.002 0.000 0.299 296 T C 1.130 175.858 174.700 0.047 0.000 1.093 296 T CA 0.458 62.586 62.100 0.047 0.000 1.002 296 T CB 1.462 70.362 68.868 0.053 0.000 1.127 296 T HN 1.186 nan 8.240 nan 0.000 0.488 297 T N 0.076 114.659 114.554 0.047 0.000 3.113 297 T HA 0.337 4.688 4.350 0.002 0.000 0.256 297 T C 1.675 176.414 174.700 0.065 0.000 1.131 297 T CA 1.066 63.194 62.100 0.048 0.000 1.074 297 T CB -0.321 68.569 68.868 0.037 0.000 0.944 297 T HN 1.595 nan 8.240 nan 0.000 0.516 298 G N 0.090 108.940 108.800 0.082 0.000 2.195 298 G HA2 -0.285 3.676 3.960 0.002 0.000 0.246 298 G HA3 -0.285 3.676 3.960 0.002 0.000 0.246 298 G C 0.873 175.795 174.900 0.037 0.000 0.984 298 G CA 0.598 45.756 45.100 0.097 0.000 0.633 298 G HN 0.570 nan 8.290 nan 0.000 0.525 299 T N -1.258 113.315 114.554 0.031 0.000 2.964 299 T HA 0.431 4.782 4.350 0.002 0.000 0.249 299 T C 0.539 175.249 174.700 0.017 0.000 1.000 299 T CA 1.280 63.389 62.100 0.016 0.000 0.992 299 T CB 0.797 69.674 68.868 0.015 0.000 1.087 299 T HN 0.542 nan 8.240 nan 0.000 0.489 300 Q N 0.507 120.321 119.800 0.024 0.000 2.479 300 Q HA 0.301 4.643 4.340 0.002 0.000 0.276 300 Q C -3.114 172.905 176.000 0.031 0.000 0.989 300 Q CA -1.939 53.879 55.803 0.024 0.000 0.864 300 Q CB 2.383 31.133 28.738 0.021 0.000 1.444 300 Q HN -0.044 nan 8.270 nan 0.000 0.388 301 P HA -0.039 nan 4.420 nan 0.000 0.265 301 P C 0.450 177.776 177.300 0.044 0.000 1.193 301 P CA 0.019 63.142 63.100 0.039 0.000 0.765 301 P CB 0.728 32.451 31.700 0.039 0.000 0.823 302 V N 3.832 123.776 119.914 0.050 0.000 2.324 302 V HA -0.254 3.867 4.120 0.002 0.000 0.250 302 V C 2.139 178.269 176.094 0.060 0.000 1.060 302 V CA 1.892 64.223 62.300 0.052 0.000 1.042 302 V CB -1.022 30.837 31.823 0.060 0.000 0.650 302 V HN 0.571 nan 8.190 nan 0.000 0.450 303 L N -0.344 120.924 121.223 0.075 0.000 2.465 303 L HA -0.070 4.271 4.340 0.002 0.000 0.224 303 L C 1.671 178.590 176.870 0.081 0.000 1.145 303 L CA 0.881 55.779 54.840 0.098 0.000 0.834 303 L CB -0.431 41.702 42.059 0.124 0.000 0.944 303 L HN 0.378 nan 8.230 nan 0.000 0.451 304 D N -0.631 119.805 120.400 0.059 0.000 2.349 304 D HA 0.061 4.702 4.640 0.002 0.000 0.214 304 D C 0.592 176.912 176.300 0.033 0.000 1.063 304 D CA 0.248 54.276 54.000 0.046 0.000 0.847 304 D CB 0.585 41.408 40.800 0.038 0.000 0.933 304 D HN 0.022 nan 8.370 nan 0.000 0.513 305 V N 1.780 121.712 119.914 0.030 0.000 2.521 305 V HA -0.026 4.095 4.120 0.002 0.000 0.286 305 V C 0.663 176.760 176.094 0.006 0.000 1.034 305 V CA -0.354 61.955 62.300 0.015 0.000 1.045 305 V CB 0.934 32.763 31.823 0.010 0.000 0.974 305 V HN -0.115 nan 8.190 nan 0.000 0.480 306 K N 8.421 128.819 120.400 -0.002 0.000 2.284 306 K HA 0.356 4.677 4.320 0.002 0.000 0.287 306 K C -2.536 174.047 176.600 -0.028 0.000 1.081 306 K CA -2.147 54.131 56.287 -0.015 0.000 0.910 306 K CB 0.624 33.117 32.500 -0.012 0.000 1.088 306 K HN 0.333 nan 8.250 nan 0.000 0.478 307 P HA 0.081 nan 4.420 nan 0.000 0.271 307 P C -0.326 176.942 177.300 -0.053 0.000 1.216 307 P CA 0.032 63.097 63.100 -0.057 0.000 0.771 307 P CB 0.860 32.508 31.700 -0.086 0.000 0.864 308 E N 1.440 121.614 120.200 -0.045 0.000 2.251 308 E HA 0.290 4.641 4.350 0.002 0.000 0.194 308 E C 0.378 176.954 176.600 -0.041 0.000 0.964 308 E CA 0.257 56.635 56.400 -0.037 0.000 0.868 308 E CB 0.401 30.087 29.700 -0.025 0.000 0.828 308 E HN 0.478 nan 8.360 nan 0.000 0.481 309 A N 1.090 123.881 122.820 -0.049 0.000 2.594 309 A HA 0.419 4.740 4.320 0.002 0.000 0.295 309 A C 0.504 178.038 177.584 -0.083 0.000 1.071 309 A CA -0.722 51.286 52.037 -0.049 0.000 0.685 309 A CB 0.651 19.642 19.000 -0.016 0.000 1.285 309 A HN 0.170 nan 8.150 nan 0.000 0.405 310 I N -1.890 118.602 120.570 -0.129 0.000 2.546 310 I HA -0.021 4.150 4.170 0.002 0.000 0.255 310 I C 0.783 176.722 176.117 -0.296 0.000 1.163 310 I CA 1.181 62.341 61.300 -0.235 0.000 1.457 310 I CB -0.197 37.622 38.000 -0.302 0.000 1.092 310 I HN 0.596 nan 8.210 nan 0.000 0.434 311 H N 1.910 120.999 119.070 0.031 0.000 2.488 311 H HA 0.296 4.853 4.556 0.001 0.000 0.294 311 H C 0.128 175.433 175.328 -0.038 0.000 1.088 311 H CA -0.322 55.750 56.048 0.040 0.000 1.086 311 H CB -0.199 29.616 29.762 0.089 0.000 1.569 311 H HN 0.550 nan 8.280 nan 0.000 0.548 312 Q N 1.719 121.517 119.800 -0.003 0.000 2.361 312 Q HA 0.063 4.404 4.340 0.002 0.000 0.276 312 Q C -0.286 175.679 176.000 -0.058 0.000 1.022 312 Q CA 0.032 55.818 55.803 -0.027 0.000 0.898 312 Q CB 0.784 29.491 28.738 -0.050 0.000 1.246 312 Q HN 0.335 nan 8.270 nan 0.000 0.410 313 R N 1.717 122.193 120.500 -0.040 0.000 2.536 313 R HA 0.609 4.950 4.340 0.002 0.000 0.279 313 R C -0.774 175.501 176.300 -0.041 0.000 1.001 313 R CA -0.669 55.399 56.100 -0.053 0.000 1.027 313 R CB 1.626 31.900 30.300 -0.044 0.000 1.096 313 R HN 0.574 nan 8.270 nan 0.000 0.502 314 V N -1.207 118.682 119.914 -0.040 0.000 3.087 314 V HA 0.511 4.632 4.120 0.002 0.000 0.306 314 V C -2.808 173.290 176.094 0.007 0.000 1.187 314 V CA -2.919 59.374 62.300 -0.013 0.000 0.999 314 V CB 1.996 33.814 31.823 -0.009 0.000 1.049 314 V HN 0.562 nan 8.190 nan 0.000 0.431 315 P HA 0.495 nan 4.420 nan 0.000 0.269 315 P C -1.087 176.250 177.300 0.061 0.000 1.215 315 P CA -0.077 63.062 63.100 0.064 0.000 0.780 315 P CB 0.609 32.347 31.700 0.063 0.000 0.898 316 L N 3.093 124.361 121.223 0.075 0.000 2.476 316 L HA 0.536 4.878 4.340 0.002 0.000 0.269 316 L C -1.653 175.221 176.870 0.007 0.000 0.965 316 L CA -0.341 54.548 54.840 0.082 0.000 0.845 316 L CB 1.254 43.417 42.059 0.174 0.000 1.259 316 L HN 0.124 nan 8.230 nan 0.000 0.403 317 I N 6.528 127.082 120.570 -0.026 0.000 2.478 317 I HA 0.698 4.869 4.170 0.002 0.000 0.287 317 I C -0.967 175.150 176.117 0.001 0.000 1.042 317 I CA -0.356 60.866 61.300 -0.130 0.000 1.067 317 I CB 1.841 39.622 38.000 -0.365 0.000 1.233 317 I HN 0.537 nan 8.210 nan 0.000 0.431 318 L N 3.911 125.181 121.223 0.078 0.000 2.479 318 L HA 1.166 5.507 4.340 0.002 0.000 0.255 318 L C -0.057 176.888 176.870 0.125 0.000 1.026 318 L CA -0.324 54.581 54.840 0.108 0.000 0.842 318 L CB 1.606 43.748 42.059 0.140 0.000 1.444 318 L HN 0.827 nan 8.230 nan 0.000 0.409 319 G N -0.590 108.268 108.800 0.096 0.000 2.247 319 G HA2 0.178 4.140 3.960 0.002 0.000 0.229 319 G HA3 0.178 4.140 3.960 0.002 0.000 0.229 319 G C -1.127 173.821 174.900 0.080 0.000 1.345 319 G CA -0.371 44.788 45.100 0.099 0.000 1.100 319 G HN 0.849 nan 8.290 nan 0.000 0.473 320 S N 3.029 118.785 115.700 0.093 0.000 2.552 320 S HA 0.346 4.817 4.470 0.002 0.000 0.289 320 S C -0.780 173.870 174.600 0.082 0.000 1.304 320 S CA 0.133 58.382 58.200 0.081 0.000 1.063 320 S CB 1.629 64.887 63.200 0.097 0.000 0.848 320 S HN 0.529 nan 8.310 nan 0.000 0.499 321 P HA -0.110 nan 4.420 nan 0.000 0.217 321 P C 0.768 178.109 177.300 0.068 0.000 1.150 321 P CA 1.109 64.242 63.100 0.055 0.000 0.832 321 P CB 0.209 31.932 31.700 0.039 0.000 0.787 322 E N -0.394 119.854 120.200 0.079 0.000 2.208 322 E HA -0.119 4.232 4.350 0.002 0.000 0.193 322 E C 1.645 178.324 176.600 0.131 0.000 0.988 322 E CA 0.691 57.146 56.400 0.092 0.000 0.828 322 E CB -0.240 29.513 29.700 0.089 0.000 0.763 322 E HN 0.302 nan 8.360 nan 0.000 0.478 323 D N 0.227 120.726 120.400 0.165 0.000 2.137 323 D HA -0.095 4.546 4.640 0.002 0.000 0.202 323 D C 2.118 178.505 176.300 0.144 0.000 0.970 323 D CA 0.766 54.905 54.000 0.231 0.000 0.837 323 D CB -0.028 40.957 40.800 0.308 0.000 0.981 323 D HN 0.028 nan 8.370 nan 0.000 0.475 324 V N 1.396 121.363 119.914 0.087 0.000 2.332 324 V HA -0.267 3.854 4.120 0.002 0.000 0.248 324 V C 2.504 178.625 176.094 0.046 0.000 1.055 324 V CA 1.613 63.934 62.300 0.036 0.000 1.038 324 V CB -0.585 31.260 31.823 0.037 0.000 0.651 324 V HN 0.168 nan 8.190 nan 0.000 0.450 325 Q N -0.404 119.428 119.800 0.054 0.000 2.084 325 Q HA -0.233 4.108 4.340 0.002 0.000 0.202 325 Q C 2.362 178.383 176.000 0.034 0.000 0.978 325 Q CA 1.836 57.663 55.803 0.040 0.000 0.844 325 Q CB -0.200 28.564 28.738 0.043 0.000 0.898 325 Q HN 0.685 nan 8.270 nan 0.000 0.426 326 E N -0.143 120.101 120.200 0.073 0.000 2.058 326 E HA -0.240 4.111 4.350 0.002 0.000 0.194 326 E C 1.798 178.409 176.600 0.017 0.000 0.997 326 E CA 1.216 57.678 56.400 0.103 0.000 0.801 326 E CB -0.232 29.620 29.700 0.253 0.000 0.746 326 E HN 0.357 nan 8.360 nan 0.000 0.450 327 Y N 1.398 121.500 120.300 -0.329 0.000 2.151 327 Y HA -0.237 4.313 4.550 0.002 0.000 0.284 327 Y C 2.035 177.779 175.900 -0.260 0.000 1.166 327 Y CA 1.473 59.218 58.100 -0.593 0.000 1.163 327 Y CB -0.226 37.751 38.460 -0.805 0.000 0.974 327 Y HN -0.026 nan 8.280 nan 0.000 0.511 328 L N -1.198 119.947 121.223 -0.132 0.000 2.141 328 L HA -0.209 4.132 4.340 0.002 0.000 0.209 328 L C 2.284 179.061 176.870 -0.155 0.000 1.094 328 L CA 1.605 56.362 54.840 -0.139 0.000 0.763 328 L CB -0.720 41.324 42.059 -0.025 0.000 0.908 328 L HN 0.196 nan 8.230 nan 0.000 0.437 329 T N -1.203 113.285 114.554 -0.110 0.000 2.746 329 T HA -0.193 4.158 4.350 0.002 0.000 0.267 329 T C 2.029 176.656 174.700 -0.121 0.000 1.039 329 T CA 1.504 63.555 62.100 -0.082 0.000 1.142 329 T CB -0.361 68.487 68.868 -0.034 0.000 0.866 329 T HN 0.404 nan 8.240 nan 0.000 0.444 330 C N 1.007 120.201 119.300 -0.177 0.000 2.429 330 C HA -0.007 4.454 4.460 0.002 0.000 0.277 330 C C 2.852 177.684 174.990 -0.263 0.000 1.262 330 C CA 0.103 59.000 59.018 -0.202 0.000 1.733 330 C CB -1.205 26.406 27.740 -0.215 0.000 2.010 330 C HN 0.355 nan 8.230 nan 0.000 0.483 331 V N 0.368 120.048 119.914 -0.390 0.000 2.295 331 V HA -0.290 3.831 4.120 0.002 0.000 0.246 331 V C 2.474 178.471 176.094 -0.163 0.000 1.049 331 V CA 2.235 64.350 62.300 -0.309 0.000 1.024 331 V CB -0.852 30.780 31.823 -0.319 0.000 0.648 331 V HN 0.607 nan 8.190 nan 0.000 0.447 332 Q N 0.203 119.924 119.800 -0.133 0.000 2.016 332 Q HA -0.256 4.085 4.340 0.002 0.000 0.200 332 Q C 2.396 178.356 176.000 -0.067 0.000 0.978 332 Q CA 2.153 57.908 55.803 -0.080 0.000 0.833 332 Q CB -0.217 28.484 28.738 -0.062 0.000 0.895 332 Q HN 0.634 nan 8.270 nan 0.000 0.427 333 K N 0.232 120.589 120.400 -0.071 0.000 2.052 333 K HA -0.227 4.095 4.320 0.002 0.000 0.215 333 K C 1.221 177.789 176.600 -0.053 0.000 1.053 333 K CA 1.984 58.237 56.287 -0.056 0.000 0.934 333 K CB -0.298 32.169 32.500 -0.056 0.000 0.717 333 K HN 0.289 nan 8.250 nan 0.000 0.450 334 N N 0.729 119.389 118.700 -0.066 0.000 2.461 334 N HA -0.104 4.638 4.740 0.002 0.000 0.188 334 N C 1.514 176.998 175.510 -0.044 0.000 1.134 334 N CA 0.287 53.306 53.050 -0.053 0.000 0.878 334 N CB 0.241 38.691 38.487 -0.060 0.000 0.972 334 N HN 0.352 nan 8.380 nan 0.000 0.456 335 Q N 1.603 121.375 119.800 -0.046 0.000 2.077 335 Q HA -0.076 4.265 4.340 0.002 0.000 0.206 335 Q C 0.618 176.605 176.000 -0.022 0.000 0.989 335 Q CA 1.402 57.184 55.803 -0.035 0.000 0.853 335 Q CB -0.100 28.618 28.738 -0.034 0.000 0.907 335 Q HN 0.340 nan 8.270 nan 0.000 0.418 336 A N 0.000 122.808 122.820 -0.020 0.000 2.254 336 A HA 0.000 4.321 4.320 0.002 0.000 0.244 336 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 336 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486