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 3du5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVHYYRLSLK SRQKAPKIVN SKYNSILNIA LKNFRLCKKH KTKKPVQILA DATA SEQUENCE LLQEIIPKSY FGTTTNLKRF YKVVEKILTQ SSFECIHLSV LHKCYDYDAI DATA SEQUENCE PWLQNVEPNL RPKLLLKHNL FLLDNIVKPI IAFYYKPIKT LNGHEIKFIR DATA SEQUENCE KEEYISFESK VFHKLKKMKY LVEVQDEVKP RGVLNIIPKQ DNFRAIVSIF DATA SEQUENCE PDSARKPFFK LLTSKIYKVL EEKYKTSGSL YTCWSEFTQK TQGQIYGIKV DATA SEQUENCE DIRDAYGNVK IPVLCKLIQS IPTHLLDSEK KNFIVDHISN QFVAFRRKIY DATA SEQUENCE KWNHGLLQGD PLSGCLCELY MAFMDRLYFS NLDKDAFIHR TVDDYFFCSP DATA SEQUENCE HPHKVYDFEL LIKGVYQVNP TKTRTNLPTH RHPQDEIPYC GKIFNLTTRQ DATA SEQUENCE VRTLYKLPPN YEIRHKFKLW NFNNQISDDN PARFLQKAMD FPFICNSFTK DATA SEQUENCE FEFNTVFNDQ RTVFANFYDA MICVAYKFDA AMMALRTSFL VNDFGFIWLV DATA SEQUENCE LSSTVRAYAS RAFKKIVTYK GGKYRKVTFQ CLKSIAWRAF LAVLKRRTEI DATA SEQUENCE YKGLIDRIKS REKLTMKFHD GEVDASYFCK LPEKFRFVKI NRKASI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 V N 1.184 121.003 119.914 -0.159 0.000 2.448 2 V HA 0.493 4.613 4.120 -0.001 0.000 0.295 2 V C -0.170 175.781 176.094 -0.239 0.000 1.025 2 V CA -0.174 62.038 62.300 -0.148 0.000 0.859 2 V CB 1.461 33.234 31.823 -0.083 0.000 0.988 2 V HN 0.513 nan 8.190 nan 0.000 0.431 3 H N 1.695 120.774 119.070 0.016 0.000 3.266 3 H HA 0.351 4.907 4.556 -0.001 0.000 0.246 3 H C -0.255 175.311 175.328 0.396 0.000 0.998 3 H CA -0.083 56.094 56.048 0.214 0.000 1.152 3 H CB 0.469 30.391 29.762 0.265 0.000 1.466 3 H HN 0.564 nan 8.280 nan 0.000 0.481 4 Y N 0.429 120.848 120.300 0.198 0.000 2.308 4 Y HA 0.168 4.718 4.550 -0.001 0.000 0.329 4 Y C -0.749 175.352 175.900 0.334 0.000 1.111 4 Y CA -1.223 56.986 58.100 0.181 0.000 1.179 4 Y CB 1.200 39.846 38.460 0.312 0.000 1.201 4 Y HN 0.111 nan 8.280 nan 0.000 0.483 5 Y N 4.297 124.686 120.300 0.148 0.000 2.478 5 Y HA 0.389 4.938 4.550 -0.001 0.000 0.329 5 Y C -0.351 175.507 175.900 -0.069 0.000 0.967 5 Y CA -1.808 56.334 58.100 0.070 0.000 1.255 5 Y CB 0.208 38.673 38.460 0.008 0.000 1.103 5 Y HN 0.533 nan 8.280 nan 0.000 0.497 6 R N 5.951 126.172 120.500 -0.465 0.000 2.501 6 R HA -0.015 4.324 4.340 -0.001 0.000 0.319 6 R C 0.878 176.691 176.300 -0.811 0.000 0.913 6 R CA 0.392 56.128 56.100 -0.606 0.000 1.104 6 R CB 0.206 30.151 30.300 -0.593 0.000 0.901 6 R HN 0.887 nan 8.270 nan 0.000 0.407 7 L N 1.626 122.505 121.223 -0.573 0.000 2.217 7 L HA -0.082 4.258 4.340 -0.001 0.000 0.211 7 L C 1.141 177.828 176.870 -0.305 0.000 1.107 7 L CA 0.491 55.063 54.840 -0.446 0.000 0.783 7 L CB -0.177 41.701 42.059 -0.301 0.000 0.919 7 L HN 0.628 nan 8.230 nan 0.000 0.442 8 S N 0.147 115.678 115.700 -0.282 0.000 2.642 8 S HA -0.109 4.360 4.470 -0.001 0.000 0.308 8 S C 1.067 175.576 174.600 -0.153 0.000 1.255 8 S CA -0.453 57.630 58.200 -0.195 0.000 1.057 8 S CB 0.439 63.515 63.200 -0.206 0.000 0.785 8 S HN 0.150 nan 8.310 nan 0.000 0.500 9 L N 4.996 126.178 121.223 -0.068 0.000 2.633 9 L HA 0.095 4.435 4.340 -0.001 0.000 0.235 9 L C 2.085 178.931 176.870 -0.041 0.000 1.163 9 L CA 1.465 56.290 54.840 -0.025 0.000 0.859 9 L CB -0.512 41.580 42.059 0.056 0.000 0.973 9 L HN 0.689 nan 8.230 nan 0.000 0.451 10 K N -1.229 119.129 120.400 -0.070 0.000 2.288 10 K HA -0.038 4.281 4.320 -0.001 0.000 0.201 10 K C 1.951 178.515 176.600 -0.060 0.000 1.048 10 K CA 1.079 57.331 56.287 -0.059 0.000 0.956 10 K CB -0.074 32.387 32.500 -0.065 0.000 0.746 10 K HN 0.346 nan 8.250 nan 0.000 0.461 11 S N 0.898 116.546 115.700 -0.086 0.000 2.660 11 S HA -0.002 4.467 4.470 -0.001 0.000 0.223 11 S C 0.656 175.233 174.600 -0.038 0.000 0.963 11 S CA -0.352 57.810 58.200 -0.064 0.000 0.932 11 S CB -0.179 62.965 63.200 -0.093 0.000 0.775 11 S HN 0.145 nan 8.310 nan 0.000 0.531 12 R N 0.799 121.275 120.500 -0.040 0.000 2.811 12 R HA 0.163 4.502 4.340 -0.001 0.000 0.265 12 R C -0.353 175.913 176.300 -0.057 0.000 1.026 12 R CA 0.511 56.586 56.100 -0.041 0.000 1.142 12 R CB 0.211 30.501 30.300 -0.017 0.000 1.027 12 R HN 0.513 nan 8.270 nan 0.000 0.465 13 Q N 1.123 120.867 119.800 -0.093 0.000 2.320 13 Q HA 0.138 4.478 4.340 -0.001 0.000 0.272 13 Q C -1.653 174.269 176.000 -0.129 0.000 1.023 13 Q CA -0.845 54.891 55.803 -0.112 0.000 0.855 13 Q CB 1.710 30.352 28.738 -0.159 0.000 1.367 13 Q HN 0.318 nan 8.270 nan 0.000 0.406 14 K N 2.122 122.474 120.400 -0.080 0.000 2.366 14 K HA 0.240 4.560 4.320 -0.001 0.000 0.279 14 K C -0.902 175.637 176.600 -0.100 0.000 1.098 14 K CA 0.364 56.619 56.287 -0.052 0.000 1.087 14 K CB -0.076 32.413 32.500 -0.019 0.000 0.901 14 K HN 0.565 nan 8.250 nan 0.000 0.463 15 A N 7.121 129.859 122.820 -0.135 0.000 2.511 15 A HA 0.265 4.585 4.320 -0.001 0.000 0.242 15 A C -1.864 175.703 177.584 -0.028 0.000 1.069 15 A CA -0.890 51.029 52.037 -0.197 0.000 0.763 15 A CB -0.552 18.203 19.000 -0.408 0.000 1.001 15 A HN 0.781 nan 8.150 nan 0.000 0.498 16 P HA 0.214 nan 4.420 nan 0.000 0.277 16 P C 0.455 177.793 177.300 0.063 0.000 1.271 16 P CA -0.488 62.641 63.100 0.048 0.000 0.795 16 P CB 0.743 32.487 31.700 0.074 0.000 1.101 17 K N -0.235 120.193 120.400 0.047 0.000 2.001 17 K HA 0.018 4.337 4.320 -0.001 0.000 0.208 17 K C 1.161 177.775 176.600 0.024 0.000 1.048 17 K CA 1.419 57.729 56.287 0.039 0.000 0.932 17 K CB -0.432 32.083 32.500 0.024 0.000 0.715 17 K HN 0.586 nan 8.250 nan 0.000 0.437 18 I N -2.236 118.341 120.570 0.012 0.000 2.865 18 I HA 0.293 4.463 4.170 -0.001 0.000 0.302 18 I C -0.021 176.078 176.117 -0.029 0.000 1.140 18 I CA -1.457 59.831 61.300 -0.020 0.000 1.021 18 I CB 2.043 40.031 38.000 -0.020 0.000 1.233 18 I HN -0.254 nan 8.210 nan 0.000 0.427 19 V N 1.886 121.737 119.914 -0.104 0.000 2.953 19 V HA 0.514 4.634 4.120 -0.001 0.000 0.304 19 V C -0.031 176.058 176.094 -0.010 0.000 1.073 19 V CA -0.266 61.959 62.300 -0.125 0.000 1.064 19 V CB 0.926 32.517 31.823 -0.387 0.000 1.047 19 V HN 1.078 nan 8.190 nan 0.000 0.478 20 N N 1.058 119.807 118.700 0.081 0.000 2.478 20 N HA 0.321 5.061 4.740 -0.001 0.000 0.275 20 N C 0.808 176.348 175.510 0.051 0.000 1.221 20 N CA -0.167 52.922 53.050 0.064 0.000 0.979 20 N CB 1.195 39.723 38.487 0.069 0.000 1.202 20 N HN 0.529 nan 8.380 nan 0.000 0.564 21 S N -0.626 115.079 115.700 0.009 0.000 2.428 21 S HA -0.203 4.266 4.470 -0.001 0.000 0.240 21 S C 1.137 175.705 174.600 -0.052 0.000 1.036 21 S CA 1.320 59.512 58.200 -0.013 0.000 1.009 21 S CB -0.456 62.733 63.200 -0.018 0.000 0.803 21 S HN 0.545 nan 8.310 nan 0.000 0.486 22 K N -0.538 119.793 120.400 -0.114 0.000 2.515 22 K HA 0.022 4.341 4.320 -0.001 0.000 0.196 22 K C -0.351 175.907 176.600 -0.570 0.000 1.038 22 K CA 0.668 56.765 56.287 -0.316 0.000 0.967 22 K CB 0.047 32.311 32.500 -0.394 0.000 0.780 22 K HN 0.384 nan 8.250 nan 0.000 0.483 23 Y N -0.972 119.272 120.300 -0.093 0.000 2.633 23 Y HA 0.229 4.779 4.550 -0.001 0.000 0.339 23 Y C 0.211 176.120 175.900 0.015 0.000 1.045 23 Y CA -1.693 56.355 58.100 -0.087 0.000 1.098 23 Y CB 0.798 39.065 38.460 -0.321 0.000 1.296 23 Y HN -0.176 nan 8.280 nan 0.000 0.494 24 N N -0.071 118.804 118.700 0.291 0.000 2.529 24 N HA 0.046 4.785 4.740 -0.001 0.000 0.278 24 N C 0.354 175.774 175.510 -0.149 0.000 1.146 24 N CA 0.287 53.301 53.050 -0.060 0.000 0.980 24 N CB 1.517 39.754 38.487 -0.417 0.000 1.124 24 N HN 0.670 nan 8.380 nan 0.000 0.458 25 S N 2.876 118.503 115.700 -0.122 0.000 2.528 25 S HA -0.067 4.402 4.470 -0.001 0.000 0.244 25 S C 1.788 176.277 174.600 -0.185 0.000 0.982 25 S CA -0.101 58.024 58.200 -0.126 0.000 0.953 25 S CB -0.110 63.045 63.200 -0.075 0.000 0.754 25 S HN 0.565 nan 8.310 nan 0.000 0.529 26 I N 1.637 122.034 120.570 -0.287 0.000 2.361 26 I HA -0.114 4.056 4.170 -0.001 0.000 0.251 26 I C 1.659 177.579 176.117 -0.327 0.000 1.133 26 I CA 1.391 62.489 61.300 -0.337 0.000 1.413 26 I CB -0.629 37.005 38.000 -0.610 0.000 1.073 26 I HN 0.349 nan 8.210 nan 0.000 0.424 27 L N 0.020 121.015 121.223 -0.380 0.000 2.395 27 L HA -0.134 4.205 4.340 -0.001 0.000 0.218 27 L C 2.055 178.747 176.870 -0.296 0.000 1.130 27 L CA 0.421 55.013 54.840 -0.415 0.000 0.826 27 L CB -0.681 40.985 42.059 -0.654 0.000 0.941 27 L HN 0.263 nan 8.230 nan 0.000 0.451 28 N N 0.852 119.417 118.700 -0.224 0.000 2.142 28 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 28 N C 1.921 177.375 175.510 -0.093 0.000 1.023 28 N CA 1.372 54.339 53.050 -0.137 0.000 0.852 28 N CB -0.075 38.349 38.487 -0.105 0.000 0.998 28 N HN 0.338 nan 8.380 nan 0.000 0.424 29 I N 1.280 121.789 120.570 -0.100 0.000 2.286 29 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 29 I C 2.410 178.495 176.117 -0.054 0.000 1.115 29 I CA 0.871 62.131 61.300 -0.066 0.000 1.392 29 I CB -0.300 37.660 38.000 -0.067 0.000 1.065 29 I HN 0.037 nan 8.210 nan 0.000 0.418 30 A N 1.241 124.003 122.820 -0.096 0.000 1.858 30 A HA -0.151 4.169 4.320 -0.001 0.000 0.216 30 A C 2.301 179.892 177.584 0.013 0.000 1.190 30 A CA 1.439 53.431 52.037 -0.074 0.000 0.617 30 A CB -0.967 17.926 19.000 -0.179 0.000 0.827 30 A HN 0.358 nan 8.150 nan 0.000 0.443 31 L N -0.414 120.808 121.223 -0.002 0.000 2.081 31 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 31 L C 2.616 179.572 176.870 0.143 0.000 1.080 31 L CA 2.068 56.966 54.840 0.097 0.000 0.754 31 L CB -0.446 41.642 42.059 0.047 0.000 0.893 31 L HN 0.514 nan 8.230 nan 0.000 0.433 32 K N 0.169 120.602 120.400 0.056 0.000 2.063 32 K HA -0.198 4.122 4.320 -0.001 0.000 0.208 32 K C 1.956 178.580 176.600 0.040 0.000 1.048 32 K CA 1.686 57.994 56.287 0.036 0.000 0.928 32 K CB -0.001 32.502 32.500 0.006 0.000 0.713 32 K HN 0.307 nan 8.250 nan 0.000 0.442 33 N N 0.425 119.156 118.700 0.052 0.000 2.142 33 N HA -0.174 4.565 4.740 -0.001 0.000 0.186 33 N C 1.654 177.211 175.510 0.079 0.000 1.023 33 N CA 1.159 54.241 53.050 0.055 0.000 0.852 33 N CB -0.518 38.004 38.487 0.058 0.000 0.998 33 N HN 0.203 nan 8.380 nan 0.000 0.424 34 F N 2.619 122.551 119.950 -0.029 0.000 2.115 34 F HA -0.184 4.342 4.527 -0.001 0.000 0.300 34 F C 2.293 178.044 175.800 -0.081 0.000 1.092 34 F CA 1.541 59.513 58.000 -0.048 0.000 1.245 34 F CB -0.098 38.869 39.000 -0.054 0.000 0.995 34 F HN -0.078 nan 8.300 nan 0.000 0.481 35 R N -0.003 120.388 120.500 -0.183 0.000 2.073 35 R HA -0.075 4.264 4.340 -0.001 0.000 0.229 35 R C 2.345 178.516 176.300 -0.215 0.000 1.120 35 R CA 1.652 57.582 56.100 -0.282 0.000 0.967 35 R CB -0.641 29.602 30.300 -0.095 0.000 0.862 35 R HN 0.361 nan 8.270 nan 0.000 0.436 36 L N -0.081 121.082 121.223 -0.100 0.000 2.141 36 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 36 L C 2.720 179.578 176.870 -0.019 0.000 1.094 36 L CA 0.685 55.498 54.840 -0.045 0.000 0.763 36 L CB -0.368 41.683 42.059 -0.012 0.000 0.908 36 L HN 0.368 nan 8.230 nan 0.000 0.437 37 C N 0.388 119.663 119.300 -0.041 0.000 2.422 37 C HA -0.161 4.298 4.460 -0.001 0.000 0.279 37 C C 2.742 177.741 174.990 0.016 0.000 1.305 37 C CA 1.018 60.058 59.018 0.036 0.000 1.757 37 C CB -0.596 27.169 27.740 0.041 0.000 1.962 37 C HN 0.408 nan 8.230 nan 0.000 0.499 38 K N -0.036 120.229 120.400 -0.225 0.000 2.243 38 K HA -0.000 4.319 4.320 -0.001 0.000 0.201 38 K C 2.048 178.617 176.600 -0.051 0.000 1.051 38 K CA 0.760 56.866 56.287 -0.302 0.000 0.970 38 K CB -0.071 31.929 32.500 -0.833 0.000 0.755 38 K HN 0.501 nan 8.250 nan 0.000 0.465 39 K N 0.331 120.706 120.400 -0.042 0.000 2.365 39 K HA -0.086 4.233 4.320 -0.001 0.000 0.199 39 K C 0.518 177.177 176.600 0.098 0.000 1.045 39 K CA 0.487 56.785 56.287 0.019 0.000 0.962 39 K CB -0.079 32.422 32.500 0.001 0.000 0.759 39 K HN 0.148 nan 8.250 nan 0.000 0.469 40 H N 1.202 120.296 119.070 0.039 0.000 2.473 40 H HA 0.208 4.763 4.556 -0.001 0.000 0.327 40 H C -0.958 174.444 175.328 0.123 0.000 1.105 40 H CA -0.290 55.798 56.048 0.067 0.000 1.280 40 H CB 0.742 30.541 29.762 0.062 0.000 1.450 40 H HN -0.237 nan 8.280 nan 0.000 0.492 41 K N 4.267 124.401 120.400 -0.443 0.000 2.992 41 K HA 0.057 4.377 4.320 -0.001 0.000 0.178 41 K C 0.314 176.727 176.600 -0.311 0.000 1.122 41 K CA -0.147 55.953 56.287 -0.311 0.000 0.926 41 K CB 1.041 33.485 32.500 -0.093 0.000 1.121 41 K HN 0.714 nan 8.250 nan 0.000 0.610 42 T N 0.962 115.213 114.554 -0.506 0.000 3.007 42 T HA -0.092 4.258 4.350 -0.001 0.000 0.270 42 T C 0.760 175.416 174.700 -0.073 0.000 1.107 42 T CA 1.029 63.051 62.100 -0.130 0.000 1.118 42 T CB -0.135 68.752 68.868 0.032 0.000 0.889 42 T HN 0.382 nan 8.240 nan 0.000 0.506 43 K N 0.898 121.255 120.400 -0.070 0.000 3.100 43 K HA -0.192 4.127 4.320 -0.001 0.000 0.261 43 K C 0.611 177.190 176.600 -0.035 0.000 0.920 43 K CA 0.712 56.989 56.287 -0.017 0.000 0.683 43 K CB -0.653 31.828 32.500 -0.031 0.000 1.349 43 K HN 0.420 nan 8.250 nan 0.000 0.473 44 K N -1.781 118.588 120.400 -0.051 0.000 3.183 44 K HA 0.070 4.390 4.320 -0.001 0.000 0.233 44 K C -2.071 174.499 176.600 -0.050 0.000 2.202 44 K CA 0.220 56.481 56.287 -0.044 0.000 1.490 44 K CB -0.289 32.199 32.500 -0.021 0.000 2.493 44 K HN 0.072 nan 8.250 nan 0.000 0.551 45 P HA 0.150 nan 4.420 nan 0.000 0.236 45 P C -0.116 177.149 177.300 -0.058 0.000 1.709 45 P CA 0.024 63.106 63.100 -0.029 0.000 0.942 45 P CB -0.006 31.692 31.700 -0.003 0.000 1.615 46 V N 1.666 121.499 119.914 -0.136 0.000 2.555 46 V HA 0.169 4.288 4.120 -0.001 0.000 0.286 46 V C -0.285 175.727 176.094 -0.138 0.000 1.044 46 V CA 0.078 62.227 62.300 -0.252 0.000 1.026 46 V CB 0.550 31.966 31.823 -0.678 0.000 0.981 46 V HN 0.340 nan 8.190 nan 0.000 0.480 47 Q N 5.463 125.208 119.800 -0.092 0.000 2.294 47 Q HA 0.428 4.767 4.340 -0.001 0.000 0.264 47 Q C 0.191 176.191 176.000 -0.001 0.000 0.992 47 Q CA -0.686 55.106 55.803 -0.018 0.000 0.747 47 Q CB 1.628 30.362 28.738 -0.007 0.000 1.262 47 Q HN 0.612 nan 8.270 nan 0.000 0.452 48 I N 1.277 121.864 120.570 0.029 0.000 2.194 48 I HA -0.308 3.861 4.170 -0.001 0.000 0.246 48 I C 1.576 177.756 176.117 0.105 0.000 1.093 48 I CA 1.194 62.539 61.300 0.075 0.000 1.355 48 I CB -0.063 37.975 38.000 0.063 0.000 1.046 48 I HN 0.617 nan 8.210 nan 0.000 0.413 49 L N 0.369 121.633 121.223 0.067 0.000 2.191 49 L HA -0.159 4.180 4.340 -0.001 0.000 0.212 49 L C 2.391 179.271 176.870 0.017 0.000 1.103 49 L CA 1.987 56.872 54.840 0.075 0.000 0.769 49 L CB -0.971 41.093 42.059 0.010 0.000 0.908 49 L HN 0.236 nan 8.230 nan 0.000 0.438 50 A N -1.964 120.868 122.820 0.019 0.000 1.997 50 A HA 0.058 4.378 4.320 -0.001 0.000 0.212 50 A C 2.198 179.816 177.584 0.058 0.000 1.178 50 A CA 0.360 52.403 52.037 0.010 0.000 0.698 50 A CB -0.306 18.694 19.000 -0.000 0.000 0.842 50 A HN 0.293 nan 8.150 nan 0.000 0.458 51 L N -0.670 120.603 121.223 0.084 0.000 2.056 51 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 51 L C 2.283 179.259 176.870 0.176 0.000 1.078 51 L CA 0.903 55.816 54.840 0.122 0.000 0.749 51 L CB -0.426 41.710 42.059 0.128 0.000 0.901 51 L HN 0.310 nan 8.230 nan 0.000 0.433 52 L N -0.382 120.980 121.223 0.233 0.000 2.191 52 L HA -0.215 4.124 4.340 -0.001 0.000 0.212 52 L C 2.701 179.769 176.870 0.330 0.000 1.103 52 L CA 1.483 56.519 54.840 0.327 0.000 0.769 52 L CB -0.749 41.615 42.059 0.508 0.000 0.908 52 L HN 0.317 nan 8.230 nan 0.000 0.438 53 Q N -0.521 119.413 119.800 0.224 0.000 2.167 53 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 53 Q C 1.967 178.046 176.000 0.133 0.000 0.970 53 Q CA 1.185 57.082 55.803 0.157 0.000 0.855 53 Q CB -0.219 28.544 28.738 0.043 0.000 0.911 53 Q HN 0.619 nan 8.270 nan 0.000 0.438 54 E N 0.050 120.321 120.200 0.118 0.000 2.208 54 E HA -0.045 4.305 4.350 -0.001 0.000 0.193 54 E C 1.734 178.393 176.600 0.098 0.000 0.988 54 E CA 0.484 56.939 56.400 0.092 0.000 0.828 54 E CB 0.137 29.886 29.700 0.082 0.000 0.763 54 E HN 0.325 nan 8.360 nan 0.000 0.478 55 I N 0.231 120.881 120.570 0.132 0.000 3.025 55 I HA -0.034 4.135 4.170 -0.001 0.000 0.236 55 I C 0.489 176.652 176.117 0.077 0.000 1.063 55 I CA -0.121 61.250 61.300 0.118 0.000 1.476 55 I CB 0.121 38.222 38.000 0.167 0.000 1.331 55 I HN -0.093 nan 8.210 nan 0.000 0.457 56 I N 3.810 124.439 120.570 0.099 0.000 2.578 56 I HA 0.036 4.205 4.170 -0.001 0.000 0.286 56 I C -2.054 174.110 176.117 0.077 0.000 1.126 56 I CA -1.394 59.909 61.300 0.006 0.000 1.380 56 I CB -0.621 37.403 38.000 0.039 0.000 1.408 56 I HN 0.046 nan 8.210 nan 0.000 0.532 57 P HA 0.039 nan 4.420 nan 0.000 0.271 57 P C 0.385 177.764 177.300 0.133 0.000 1.218 57 P CA -0.493 62.644 63.100 0.062 0.000 0.780 57 P CB 0.952 32.661 31.700 0.015 0.000 0.901 58 K N 1.242 121.752 120.400 0.184 0.000 2.283 58 K HA -0.067 4.253 4.320 -0.001 0.000 0.202 58 K C 1.619 178.346 176.600 0.212 0.000 1.048 58 K CA 1.098 57.545 56.287 0.265 0.000 0.948 58 K CB -0.183 32.436 32.500 0.198 0.000 0.742 58 K HN 0.345 nan 8.250 nan 0.000 0.458 59 S N 0.045 115.826 115.700 0.136 0.000 2.469 59 S HA -0.167 4.303 4.470 -0.001 0.000 0.238 59 S C 1.345 176.038 174.600 0.154 0.000 0.998 59 S CA 0.808 59.079 58.200 0.118 0.000 0.957 59 S CB -0.329 62.922 63.200 0.085 0.000 0.764 59 S HN 0.444 nan 8.310 nan 0.000 0.514 60 Y N 1.099 121.364 120.300 -0.058 0.000 2.286 60 Y HA 0.012 4.561 4.550 -0.001 0.000 0.293 60 Y C 1.386 177.211 175.900 -0.125 0.000 1.124 60 Y CA 1.168 59.189 58.100 -0.132 0.000 1.178 60 Y CB -0.140 37.959 38.460 -0.601 0.000 1.010 60 Y HN 0.210 nan 8.280 nan 0.000 0.536 61 F N -0.896 119.152 119.950 0.162 0.000 2.446 61 F HA 0.302 4.828 4.527 -0.001 0.000 0.292 61 F C 2.157 177.944 175.800 -0.022 0.000 1.096 61 F CA 0.880 58.899 58.000 0.031 0.000 1.438 61 F CB -0.422 38.677 39.000 0.166 0.000 1.107 61 F HN 0.178 nan 8.300 nan 0.000 0.546 62 G N 0.217 109.128 108.800 0.186 0.000 4.933 62 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.285 62 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.285 62 G C 0.452 175.423 174.900 0.120 0.000 1.596 62 G CA 0.120 45.278 45.100 0.096 0.000 1.081 62 G HN 0.505 nan 8.290 nan 0.000 0.710 63 T N -0.463 114.156 114.554 0.108 0.000 2.882 63 T HA 0.542 4.891 4.350 -0.001 0.000 0.287 63 T C 1.605 176.365 174.700 0.100 0.000 0.992 63 T CA 0.948 63.099 62.100 0.085 0.000 1.076 63 T CB 1.407 70.306 68.868 0.051 0.000 0.961 63 T HN 1.220 nan 8.240 nan 0.000 0.490 64 T N 0.524 115.118 114.554 0.066 0.000 2.897 64 T HA -0.155 4.194 4.350 -0.001 0.000 0.271 64 T C 1.882 176.587 174.700 0.009 0.000 1.084 64 T CA 1.631 63.753 62.100 0.037 0.000 1.123 64 T CB -1.015 67.864 68.868 0.018 0.000 0.865 64 T HN 0.742 nan 8.240 nan 0.000 0.496 65 T N 2.168 116.732 114.554 0.015 0.000 2.821 65 T HA -0.048 4.301 4.350 -0.001 0.000 0.267 65 T C 1.982 176.675 174.700 -0.013 0.000 1.046 65 T CA 1.012 63.109 62.100 -0.005 0.000 1.139 65 T CB -0.311 68.555 68.868 -0.004 0.000 0.871 65 T HN 0.368 nan 8.240 nan 0.000 0.454 66 N N 1.071 119.799 118.700 0.047 0.000 2.250 66 N HA 0.102 4.841 4.740 -0.001 0.000 0.181 66 N C 1.740 177.268 175.510 0.030 0.000 1.017 66 N CA 0.395 53.526 53.050 0.135 0.000 0.866 66 N CB -0.523 38.158 38.487 0.323 0.000 0.985 66 N HN 0.277 nan 8.380 nan 0.000 0.429 67 L N 1.186 122.318 121.223 -0.152 0.000 2.127 67 L HA -0.171 4.169 4.340 -0.001 0.000 0.211 67 L C 1.913 178.716 176.870 -0.111 0.000 1.089 67 L CA 1.482 56.010 54.840 -0.520 0.000 0.757 67 L CB 0.004 41.923 42.059 -0.234 0.000 0.899 67 L HN 0.095 nan 8.230 nan 0.000 0.434 68 K N -1.029 119.346 120.400 -0.042 0.000 2.031 68 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 68 K C 2.135 178.739 176.600 0.006 0.000 1.049 68 K CA 0.700 56.990 56.287 0.005 0.000 0.939 68 K CB -0.159 32.323 32.500 -0.030 0.000 0.717 68 K HN 0.183 nan 8.250 nan 0.000 0.438 69 R N 0.155 120.615 120.500 -0.067 0.000 2.170 69 R HA -0.164 4.175 4.340 -0.001 0.000 0.242 69 R C 2.072 178.372 176.300 0.001 0.000 1.145 69 R CA 1.273 57.273 56.100 -0.167 0.000 0.984 69 R CB -0.336 29.630 30.300 -0.557 0.000 0.869 69 R HN 0.244 nan 8.270 nan 0.000 0.455 70 F N -0.608 119.332 119.950 -0.016 0.000 2.220 70 F HA -0.051 4.475 4.527 -0.001 0.000 0.290 70 F C 1.685 177.452 175.800 -0.055 0.000 1.080 70 F CA 0.778 58.809 58.000 0.052 0.000 1.318 70 F CB -0.369 38.671 39.000 0.067 0.000 1.063 70 F HN -0.149 nan 8.300 nan 0.000 0.498 71 Y N 0.975 121.229 120.300 -0.077 0.000 2.509 71 Y HA -0.066 4.484 4.550 -0.001 0.000 0.293 71 Y C 2.195 178.001 175.900 -0.157 0.000 1.133 71 Y CA 1.117 59.129 58.100 -0.145 0.000 1.283 71 Y CB -0.447 37.991 38.460 -0.036 0.000 1.001 71 Y HN 0.008 nan 8.280 nan 0.000 0.555 72 K N -0.553 119.842 120.400 -0.009 0.000 2.152 72 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 72 K C 1.892 178.436 176.600 -0.092 0.000 1.048 72 K CA 1.473 57.736 56.287 -0.040 0.000 0.933 72 K CB -0.272 32.205 32.500 -0.038 0.000 0.721 72 K HN 0.158 nan 8.250 nan 0.000 0.447 73 V N 0.623 120.432 119.914 -0.176 0.000 2.323 73 V HA -0.200 3.920 4.120 -0.001 0.000 0.244 73 V C 2.239 178.208 176.094 -0.209 0.000 1.041 73 V CA 1.341 63.523 62.300 -0.196 0.000 1.025 73 V CB -0.276 31.396 31.823 -0.253 0.000 0.656 73 V HN 0.052 nan 8.190 nan 0.000 0.451 74 V N 0.341 120.069 119.914 -0.310 0.000 2.287 74 V HA -0.329 3.790 4.120 -0.001 0.000 0.248 74 V C 2.539 178.566 176.094 -0.112 0.000 1.053 74 V CA 2.436 64.604 62.300 -0.219 0.000 1.027 74 V CB -0.763 30.923 31.823 -0.228 0.000 0.646 74 V HN 0.663 nan 8.190 nan 0.000 0.447 75 E N 0.783 120.945 120.200 -0.065 0.000 2.086 75 E HA -0.292 4.057 4.350 -0.001 0.000 0.200 75 E C 2.185 178.750 176.600 -0.059 0.000 1.012 75 E CA 2.012 58.386 56.400 -0.044 0.000 0.812 75 E CB -0.319 29.370 29.700 -0.019 0.000 0.743 75 E HN 0.516 nan 8.360 nan 0.000 0.453 76 K N -0.355 120.005 120.400 -0.067 0.000 2.147 76 K HA -0.105 4.215 4.320 -0.001 0.000 0.205 76 K C 2.204 178.766 176.600 -0.064 0.000 1.049 76 K CA 1.429 57.679 56.287 -0.062 0.000 0.936 76 K CB -0.186 32.267 32.500 -0.079 0.000 0.722 76 K HN 0.291 nan 8.250 nan 0.000 0.446 77 I N 0.904 121.423 120.570 -0.084 0.000 2.202 77 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 77 I C 1.942 178.021 176.117 -0.063 0.000 1.091 77 I CA 1.111 62.367 61.300 -0.075 0.000 1.368 77 I CB -0.269 37.674 38.000 -0.095 0.000 1.058 77 I HN 0.063 nan 8.210 nan 0.000 0.410 78 L N 0.340 121.467 121.223 -0.160 0.000 2.353 78 L HA -0.130 4.210 4.340 -0.001 0.000 0.220 78 L C 1.393 178.235 176.870 -0.047 0.000 1.133 78 L CA 1.285 55.939 54.840 -0.310 0.000 0.798 78 L CB -0.845 41.036 42.059 -0.295 0.000 0.922 78 L HN 0.419 nan 8.230 nan 0.000 0.445 79 T N -3.654 110.931 114.554 0.050 0.000 3.415 79 T HA 0.202 4.551 4.350 -0.001 0.000 0.282 79 T C 0.174 174.942 174.700 0.113 0.000 1.007 79 T CA -0.742 61.431 62.100 0.123 0.000 0.958 79 T CB -0.101 68.803 68.868 0.060 0.000 1.171 79 T HN 0.312 nan 8.240 nan 0.000 0.500 80 Q N 0.582 120.469 119.800 0.144 0.000 2.368 80 Q HA 0.654 4.993 4.340 -0.001 0.000 0.237 80 Q C -0.740 175.282 176.000 0.038 0.000 0.987 80 Q CA -0.603 55.223 55.803 0.038 0.000 0.896 80 Q CB 0.832 29.578 28.738 0.015 0.000 1.241 80 Q HN 0.164 nan 8.270 nan 0.000 0.485 81 S N 0.660 116.325 115.700 -0.057 0.000 2.747 81 S HA 0.373 4.843 4.470 -0.001 0.000 0.300 81 S C -0.489 174.061 174.600 -0.083 0.000 1.121 81 S CA -0.867 57.324 58.200 -0.015 0.000 0.995 81 S CB 1.667 64.824 63.200 -0.073 0.000 1.113 81 S HN 0.636 nan 8.310 nan 0.000 0.547 82 S N 0.833 116.457 115.700 -0.126 0.000 2.562 82 S HA 0.311 4.781 4.470 -0.001 0.000 0.281 82 S C 0.041 174.360 174.600 -0.468 0.000 1.333 82 S CA -0.113 57.803 58.200 -0.472 0.000 1.052 82 S CB -0.480 62.305 63.200 -0.691 0.000 0.884 82 S HN 0.639 nan 8.310 nan 0.000 0.506 83 F N -1.424 118.467 119.950 -0.099 0.000 2.825 83 F HA -0.205 4.321 4.527 -0.001 0.000 0.358 83 F C 0.794 176.568 175.800 -0.044 0.000 0.639 83 F CA 0.667 58.618 58.000 -0.081 0.000 1.153 83 F CB -1.781 37.172 39.000 -0.080 0.000 1.610 83 F HN 0.550 nan 8.300 nan 0.000 0.305 84 E N 1.133 121.345 120.200 0.021 0.000 2.392 84 E HA 0.387 4.736 4.350 -0.001 0.000 0.264 84 E C 0.249 176.656 176.600 -0.321 0.000 1.024 84 E CA 0.817 57.188 56.400 -0.049 0.000 0.903 84 E CB 1.271 30.934 29.700 -0.062 0.000 0.963 84 E HN 0.495 nan 8.360 nan 0.000 0.432 85 C N 2.847 121.670 119.300 -0.795 0.000 3.284 85 C HA 0.711 5.171 4.460 -0.001 0.000 0.348 85 C C -0.682 173.375 174.990 -1.555 0.000 1.448 85 C CA -1.050 57.429 59.018 -0.898 0.000 1.223 85 C CB 0.579 27.994 27.740 -0.542 0.000 1.588 85 C HN 0.663 nan 8.230 nan 0.000 0.451 86 I N -1.618 118.354 120.570 -0.996 0.000 3.239 86 I HA 0.600 4.770 4.170 -0.001 0.000 0.314 86 I C -0.785 174.992 176.117 -0.567 0.000 1.126 86 I CA -0.545 60.203 61.300 -0.920 0.000 0.973 86 I CB 0.883 38.653 38.000 -0.383 0.000 1.252 86 I HN 0.936 nan 8.210 nan 0.000 0.463 87 H N 1.574 120.458 119.070 -0.309 0.000 2.764 87 H HA 0.340 4.896 4.556 -0.001 0.000 0.341 87 H C 1.035 176.370 175.328 0.011 0.000 1.072 87 H CA 0.035 56.037 56.048 -0.076 0.000 1.444 87 H CB 1.336 31.010 29.762 -0.146 0.000 1.458 87 H HN 0.481 nan 8.280 nan 0.000 0.572 88 L N 1.770 123.127 121.223 0.223 0.000 2.127 88 L HA -0.233 4.106 4.340 -0.001 0.000 0.211 88 L C 2.365 179.329 176.870 0.157 0.000 1.089 88 L CA 1.516 56.455 54.840 0.164 0.000 0.757 88 L CB -0.420 41.742 42.059 0.172 0.000 0.899 88 L HN 0.704 nan 8.230 nan 0.000 0.434 89 S N -1.246 114.534 115.700 0.134 0.000 2.440 89 S HA -0.172 4.298 4.470 -0.001 0.000 0.238 89 S C 1.938 176.387 174.600 -0.252 0.000 1.010 89 S CA 1.151 59.291 58.200 -0.100 0.000 0.972 89 S CB -0.735 62.428 63.200 -0.062 0.000 0.774 89 S HN 0.245 nan 8.310 nan 0.000 0.501 90 V N 1.497 121.383 119.914 -0.046 0.000 2.626 90 V HA 0.077 4.196 4.120 -0.001 0.000 0.252 90 V C 1.886 178.035 176.094 0.091 0.000 1.067 90 V CA 1.359 63.649 62.300 -0.017 0.000 1.081 90 V CB -0.547 31.280 31.823 0.005 0.000 0.686 90 V HN 0.635 nan 8.190 nan 0.000 0.468 91 L N 0.877 122.188 121.223 0.147 0.000 2.650 91 L HA 0.049 4.389 4.340 -0.001 0.000 0.235 91 L C 1.824 178.957 176.870 0.437 0.000 1.149 91 L CA 1.137 56.161 54.840 0.307 0.000 0.887 91 L CB -0.572 41.607 42.059 0.200 0.000 1.021 91 L HN 0.663 nan 8.230 nan 0.000 0.441 92 H N -2.792 116.508 119.070 0.382 0.000 3.049 92 H HA 0.199 4.755 4.556 -0.001 0.000 0.212 92 H C 0.432 176.053 175.328 0.488 0.000 0.894 92 H CA -0.564 55.702 56.048 0.362 0.000 0.968 92 H CB 0.333 30.250 29.762 0.258 0.000 1.271 92 H HN 0.064 nan 8.280 nan 0.000 0.531 93 K N 1.277 121.579 120.400 -0.164 0.000 2.440 93 K HA 0.102 4.422 4.320 -0.001 0.000 0.270 93 K C 0.079 176.735 176.600 0.093 0.000 0.980 93 K CA 0.674 56.961 56.287 0.000 0.000 0.953 93 K CB 0.523 32.929 32.500 -0.156 0.000 0.925 93 K HN 0.436 nan 8.250 nan 0.000 0.497 94 C N 1.894 121.253 119.300 0.099 0.000 3.899 94 C HA -0.163 4.296 4.460 -0.001 0.000 0.297 94 C C 0.357 175.297 174.990 -0.083 0.000 1.371 94 C CA 0.246 59.275 59.018 0.018 0.000 2.088 94 C CB -3.006 24.710 27.740 -0.041 0.000 1.346 94 C HN 0.704 nan 8.230 nan 0.000 0.658 95 Y N -0.320 119.942 120.300 -0.063 0.000 3.181 95 Y HA 0.540 5.089 4.550 -0.001 0.000 0.405 95 Y C 1.112 176.909 175.900 -0.171 0.000 1.202 95 Y CA 0.678 58.666 58.100 -0.187 0.000 1.278 95 Y CB 0.361 38.554 38.460 -0.446 0.000 1.305 95 Y HN 0.275 nan 8.280 nan 0.000 0.884 96 D N -1.461 118.910 120.400 -0.048 0.000 3.117 96 D HA 0.084 4.723 4.640 -0.001 0.000 0.241 96 D C -0.687 175.549 176.300 -0.107 0.000 1.385 96 D CA -0.126 53.858 54.000 -0.027 0.000 0.855 96 D CB -0.766 40.042 40.800 0.014 0.000 1.498 96 D HN 0.327 nan 8.370 nan 0.000 0.584 97 Y N 0.136 120.422 120.300 -0.022 0.000 2.333 97 Y HA -0.063 4.486 4.550 -0.001 0.000 0.290 97 Y C 1.892 177.704 175.900 -0.147 0.000 1.144 97 Y CA 0.824 58.845 58.100 -0.132 0.000 1.228 97 Y CB 0.065 38.450 38.460 -0.125 0.000 0.985 97 Y HN 0.224 nan 8.280 nan 0.000 0.542 98 D N -0.526 119.910 120.400 0.060 0.000 2.350 98 D HA -0.059 4.580 4.640 -0.001 0.000 0.216 98 D C 1.752 178.030 176.300 -0.036 0.000 0.968 98 D CA 0.999 55.001 54.000 0.003 0.000 0.894 98 D CB -0.046 40.764 40.800 0.018 0.000 0.909 98 D HN 0.360 nan 8.370 nan 0.000 0.520 99 A N -0.408 122.381 122.820 -0.053 0.000 2.390 99 A HA 0.230 4.550 4.320 -0.001 0.000 0.232 99 A C 0.798 178.317 177.584 -0.110 0.000 1.233 99 A CA -0.298 51.705 52.037 -0.056 0.000 0.907 99 A CB 0.172 19.161 19.000 -0.019 0.000 0.967 99 A HN 0.089 nan 8.150 nan 0.000 0.512 100 I N 1.164 121.605 120.570 -0.215 0.000 2.308 100 I HA 0.162 4.332 4.170 -0.001 0.000 0.293 100 I C -1.700 174.174 176.117 -0.404 0.000 1.078 100 I CA -1.790 59.268 61.300 -0.403 0.000 1.292 100 I CB 1.489 39.062 38.000 -0.711 0.000 1.423 100 I HN 0.035 nan 8.210 nan 0.000 0.493 101 P HA -0.190 nan 4.420 nan 0.000 0.215 101 P C 1.360 178.596 177.300 -0.106 0.000 1.157 101 P CA 1.524 64.557 63.100 -0.112 0.000 0.874 101 P CB -0.071 31.635 31.700 0.010 0.000 0.790 102 W N -1.258 119.950 121.300 -0.154 0.000 2.937 102 W HA 0.136 4.795 4.660 -0.001 0.000 0.245 102 W C 0.189 176.617 176.519 -0.153 0.000 1.306 102 W CA 0.231 57.481 57.345 -0.157 0.000 1.470 102 W CB -1.233 28.105 29.460 -0.203 0.000 1.132 102 W HN -0.081 nan 8.180 nan 0.000 0.675 103 L N 2.295 123.161 121.223 -0.594 0.000 3.048 103 L HA 0.147 4.487 4.340 -0.001 0.000 0.234 103 L C 1.455 178.174 176.870 -0.251 0.000 1.318 103 L CA -0.009 54.533 54.840 -0.496 0.000 1.109 103 L CB 0.176 41.769 42.059 -0.777 0.000 1.480 103 L HN -0.148 nan 8.230 nan 0.000 0.495 104 Q N -0.334 119.379 119.800 -0.145 0.000 2.532 104 Q HA 0.055 4.394 4.340 -0.001 0.000 0.247 104 Q C 1.459 177.423 176.000 -0.059 0.000 0.872 104 Q CA 0.599 56.346 55.803 -0.094 0.000 0.963 104 Q CB 0.158 28.852 28.738 -0.074 0.000 1.159 104 Q HN 0.631 nan 8.270 nan 0.000 0.598 105 N N 0.042 118.719 118.700 -0.038 0.000 2.575 105 N HA 0.015 4.754 4.740 -0.001 0.000 0.192 105 N C -0.252 175.243 175.510 -0.025 0.000 1.200 105 N CA 0.197 53.233 53.050 -0.022 0.000 0.897 105 N CB 0.199 38.684 38.487 -0.003 0.000 0.990 105 N HN -0.166 nan 8.380 nan 0.000 0.449 106 V N 0.115 120.004 119.914 -0.043 0.000 2.495 106 V HA 0.205 4.324 4.120 -0.001 0.000 0.298 106 V C 0.242 176.295 176.094 -0.068 0.000 1.031 106 V CA -1.183 61.090 62.300 -0.047 0.000 0.871 106 V CB 1.659 33.456 31.823 -0.043 0.000 0.988 106 V HN 0.121 nan 8.190 nan 0.000 0.432 107 E N 4.872 125.034 120.200 -0.063 0.000 2.568 107 E HA -0.032 4.317 4.350 -0.001 0.000 0.262 107 E C -1.619 174.918 176.600 -0.105 0.000 0.961 107 E CA -1.094 55.263 56.400 -0.073 0.000 0.945 107 E CB 0.945 30.607 29.700 -0.064 0.000 0.924 107 E HN 0.403 nan 8.360 nan 0.000 0.467 108 P HA -0.182 nan 4.420 nan 0.000 0.218 108 P C 0.794 177.976 177.300 -0.196 0.000 1.148 108 P CA 1.571 64.583 63.100 -0.146 0.000 0.822 108 P CB 0.193 31.831 31.700 -0.104 0.000 0.784 109 N N -0.820 117.792 118.700 -0.147 0.000 2.354 109 N HA -0.083 4.656 4.740 -0.001 0.000 0.179 109 N C 1.389 176.802 175.510 -0.162 0.000 1.021 109 N CA 0.745 53.707 53.050 -0.147 0.000 0.887 109 N CB -1.335 37.094 38.487 -0.097 0.000 0.974 109 N HN 0.113 nan 8.380 nan 0.000 0.437 110 L N -0.559 120.578 121.223 -0.144 0.000 2.611 110 L HA 0.295 4.635 4.340 -0.001 0.000 0.229 110 L C 1.940 178.724 176.870 -0.144 0.000 1.137 110 L CA -0.068 54.698 54.840 -0.123 0.000 0.901 110 L CB 0.036 42.046 42.059 -0.081 0.000 1.098 110 L HN 0.137 nan 8.230 nan 0.000 0.456 111 R N 0.106 120.465 120.500 -0.235 0.000 2.055 111 R HA -0.061 4.278 4.340 -0.001 0.000 0.226 111 R C -0.532 175.636 176.300 -0.220 0.000 1.135 111 R CA 1.081 57.022 56.100 -0.266 0.000 0.959 111 R CB -1.319 28.733 30.300 -0.414 0.000 0.854 111 R HN 0.252 nan 8.270 nan 0.000 0.431 112 P HA -0.176 nan 4.420 nan 0.000 0.215 112 P C 0.645 177.832 177.300 -0.188 0.000 1.157 112 P CA 1.449 64.442 63.100 -0.178 0.000 0.874 112 P CB 0.107 31.642 31.700 -0.275 0.000 0.790 113 K N -1.005 119.277 120.400 -0.198 0.000 2.147 113 K HA -0.053 4.267 4.320 -0.001 0.000 0.205 113 K C 2.030 178.625 176.600 -0.008 0.000 1.049 113 K CA 0.997 57.204 56.287 -0.133 0.000 0.936 113 K CB -0.860 31.575 32.500 -0.108 0.000 0.722 113 K HN 0.126 nan 8.250 nan 0.000 0.446 114 L N -0.430 120.824 121.223 0.051 0.000 2.068 114 L HA -0.085 4.255 4.340 -0.001 0.000 0.204 114 L C 2.041 179.134 176.870 0.371 0.000 1.076 114 L CA 0.456 55.424 54.840 0.214 0.000 0.753 114 L CB -0.308 41.886 42.059 0.225 0.000 0.910 114 L HN 0.155 nan 8.230 nan 0.000 0.439 115 L N 0.048 121.422 121.223 0.253 0.000 2.079 115 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 115 L C 2.325 179.357 176.870 0.270 0.000 1.081 115 L CA 1.643 56.621 54.840 0.230 0.000 0.752 115 L CB -0.527 41.560 42.059 0.047 0.000 0.896 115 L HN 0.183 nan 8.230 nan 0.000 0.433 116 L N -0.178 121.185 121.223 0.232 0.000 1.994 116 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 116 L C 2.550 179.544 176.870 0.205 0.000 1.071 116 L CA 2.235 57.213 54.840 0.229 0.000 0.745 116 L CB -0.926 41.241 42.059 0.180 0.000 0.892 116 L HN 0.345 nan 8.230 nan 0.000 0.431 117 K N -1.631 118.881 120.400 0.187 0.000 2.103 117 K HA -0.232 4.088 4.320 -0.001 0.000 0.207 117 K C 2.176 178.918 176.600 0.237 0.000 1.048 117 K CA 1.768 58.154 56.287 0.165 0.000 0.930 117 K CB -0.233 32.303 32.500 0.060 0.000 0.716 117 K HN 0.595 nan 8.250 nan 0.000 0.444 118 H N -0.187 119.076 119.070 0.322 0.000 2.343 118 H HA -0.001 4.554 4.556 -0.001 0.000 0.303 118 H C 1.855 177.336 175.328 0.255 0.000 1.068 118 H CA 1.458 57.684 56.048 0.297 0.000 1.359 118 H CB -0.168 29.790 29.762 0.327 0.000 1.402 118 H HN 0.391 nan 8.280 nan 0.000 0.515 119 N N 0.708 119.661 118.700 0.422 0.000 2.149 119 N HA -0.136 4.604 4.740 -0.001 0.000 0.188 119 N C 2.070 177.748 175.510 0.280 0.000 1.019 119 N CA 0.415 53.695 53.050 0.384 0.000 0.857 119 N CB 0.002 38.775 38.487 0.476 0.000 0.997 119 N HN 0.142 nan 8.380 nan 0.000 0.426 120 L N -0.101 121.218 121.223 0.160 0.000 2.079 120 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 120 L C 2.041 178.926 176.870 0.025 0.000 1.081 120 L CA 1.074 55.913 54.840 -0.002 0.000 0.752 120 L CB -0.231 41.820 42.059 -0.012 0.000 0.896 120 L HN 0.209 nan 8.230 nan 0.000 0.433 121 F N 0.078 119.986 119.950 -0.070 0.000 2.051 121 F HA -0.279 4.247 4.527 -0.001 0.000 0.296 121 F C 2.208 177.897 175.800 -0.186 0.000 1.122 121 F CA 1.697 59.581 58.000 -0.193 0.000 1.201 121 F CB -0.124 38.634 39.000 -0.403 0.000 0.978 121 F HN -0.107 nan 8.300 nan 0.000 0.472 122 L N -0.433 120.881 121.223 0.151 0.000 2.043 122 L HA -0.281 4.058 4.340 -0.001 0.000 0.212 122 L C 2.379 179.263 176.870 0.022 0.000 1.075 122 L CA 0.705 55.567 54.840 0.037 0.000 0.752 122 L CB -0.843 41.189 42.059 -0.045 0.000 0.891 122 L HN 0.230 nan 8.230 nan 0.000 0.432 123 L N -0.308 120.966 121.223 0.086 0.000 1.989 123 L HA -0.245 4.095 4.340 -0.001 0.000 0.211 123 L C 2.113 178.976 176.870 -0.012 0.000 1.071 123 L CA 1.880 56.751 54.840 0.051 0.000 0.749 123 L CB -0.883 41.202 42.059 0.043 0.000 0.890 123 L HN 0.239 nan 8.230 nan 0.000 0.431 124 D N -1.615 118.733 120.400 -0.086 0.000 2.323 124 D HA -0.029 4.610 4.640 -0.001 0.000 0.209 124 D C 1.744 177.867 176.300 -0.295 0.000 0.973 124 D CA 0.483 54.403 54.000 -0.133 0.000 0.874 124 D CB 0.134 40.861 40.800 -0.121 0.000 0.930 124 D HN 0.376 nan 8.370 nan 0.000 0.521 125 N N -0.627 117.799 118.700 -0.457 0.000 2.463 125 N HA 0.176 4.916 4.740 -0.001 0.000 0.183 125 N C 1.512 176.611 175.510 -0.686 0.000 1.064 125 N CA 0.207 52.881 53.050 -0.628 0.000 0.879 125 N CB 1.522 39.382 38.487 -1.045 0.000 1.148 125 N HN 0.193 nan 8.380 nan 0.000 0.451 126 I N -0.366 119.907 120.570 -0.495 0.000 3.650 126 I HA 0.021 4.190 4.170 -0.001 0.000 0.261 126 I C 1.982 178.040 176.117 -0.099 0.000 1.154 126 I CA 0.218 61.224 61.300 -0.491 0.000 1.418 126 I CB -0.080 37.730 38.000 -0.318 0.000 1.539 126 I HN -0.266 nan 8.210 nan 0.000 0.449 127 V N 1.766 121.661 119.914 -0.032 0.000 2.233 127 V HA -0.315 3.805 4.120 -0.001 0.000 0.247 127 V C 2.436 178.549 176.094 0.032 0.000 1.050 127 V CA 2.109 64.429 62.300 0.032 0.000 1.010 127 V CB -0.779 31.049 31.823 0.010 0.000 0.637 127 V HN 0.324 nan 8.190 nan 0.000 0.444 128 K N -0.299 120.104 120.400 0.004 0.000 2.002 128 K HA -0.125 4.195 4.320 -0.001 0.000 0.209 128 K C 0.143 176.776 176.600 0.056 0.000 1.048 128 K CA 1.861 58.157 56.287 0.015 0.000 0.930 128 K CB -1.383 31.117 32.500 0.000 0.000 0.714 128 K HN 0.416 nan 8.250 nan 0.000 0.438 129 P HA -0.187 nan 4.420 nan 0.000 0.216 129 P C 1.344 178.784 177.300 0.233 0.000 1.153 129 P CA 1.193 64.364 63.100 0.118 0.000 0.858 129 P CB 0.068 31.812 31.700 0.072 0.000 0.789 130 I N -1.479 119.261 120.570 0.283 0.000 2.546 130 I HA -0.173 3.996 4.170 -0.001 0.000 0.255 130 I C 1.935 178.285 176.117 0.388 0.000 1.163 130 I CA 1.016 62.522 61.300 0.342 0.000 1.457 130 I CB -0.121 38.099 38.000 0.366 0.000 1.092 130 I HN -0.144 nan 8.210 nan 0.000 0.434 131 I N 0.833 121.557 120.570 0.257 0.000 2.142 131 I HA -0.273 3.896 4.170 -0.001 0.000 0.240 131 I C 2.589 178.870 176.117 0.274 0.000 1.078 131 I CA 1.486 62.911 61.300 0.208 0.000 1.343 131 I CB -0.483 37.511 38.000 -0.011 0.000 1.046 131 I HN 0.196 nan 8.210 nan 0.000 0.405 132 A N -0.255 122.695 122.820 0.218 0.000 2.168 132 A HA -0.169 4.150 4.320 -0.001 0.000 0.215 132 A C 2.150 179.837 177.584 0.170 0.000 1.152 132 A CA 0.783 52.935 52.037 0.192 0.000 0.716 132 A CB -0.853 18.230 19.000 0.137 0.000 0.794 132 A HN 0.493 nan 8.150 nan 0.000 0.465 133 F N -1.507 118.454 119.950 0.017 0.000 2.206 133 F HA -0.084 4.442 4.527 -0.001 0.000 0.298 133 F C 1.812 177.441 175.800 -0.286 0.000 1.090 133 F CA 1.504 59.409 58.000 -0.158 0.000 1.323 133 F CB 0.128 38.987 39.000 -0.235 0.000 1.028 133 F HN 0.304 nan 8.300 nan 0.000 0.492 134 Y N -2.257 118.049 120.300 0.010 0.000 2.522 134 Y HA 0.171 4.721 4.550 -0.001 0.000 0.277 134 Y C -0.260 175.430 175.900 -0.349 0.000 1.104 134 Y CA 0.001 57.965 58.100 -0.227 0.000 1.260 134 Y CB -0.150 38.210 38.460 -0.166 0.000 1.151 134 Y HN -0.181 nan 8.280 nan 0.000 0.539 135 Y N -0.204 120.177 120.300 0.135 0.000 2.587 135 Y HA 0.524 5.073 4.550 -0.001 0.000 0.337 135 Y C -0.317 175.643 175.900 0.099 0.000 1.065 135 Y CA -1.642 56.537 58.100 0.132 0.000 1.126 135 Y CB 1.479 40.042 38.460 0.171 0.000 1.279 135 Y HN -0.403 nan 8.280 nan 0.000 0.489 136 K N 3.876 124.413 120.400 0.230 0.000 2.450 136 K HA 0.453 4.773 4.320 -0.001 0.000 0.257 136 K C -3.129 173.451 176.600 -0.033 0.000 0.953 136 K CA -2.520 53.746 56.287 -0.035 0.000 0.844 136 K CB 1.332 33.550 32.500 -0.469 0.000 1.103 136 K HN 0.158 nan 8.250 nan 0.000 0.429 137 P HA 0.192 nan 4.420 nan 0.000 0.282 137 P C -0.709 176.400 177.300 -0.318 0.000 1.262 137 P CA -0.254 62.572 63.100 -0.457 0.000 0.773 137 P CB 0.252 31.694 31.700 -0.430 0.000 0.879 138 I N -0.380 120.009 120.570 -0.303 0.000 2.448 138 I HA 0.435 4.605 4.170 -0.001 0.000 0.281 138 I C -0.161 175.857 176.117 -0.165 0.000 1.027 138 I CA -1.259 59.940 61.300 -0.168 0.000 1.111 138 I CB 1.711 39.673 38.000 -0.064 0.000 1.236 138 I HN -0.022 nan 8.210 nan 0.000 0.452 139 K N 4.430 124.746 120.400 -0.141 0.000 2.366 139 K HA 0.041 4.361 4.320 -0.001 0.000 0.279 139 K C 1.476 178.027 176.600 -0.082 0.000 1.098 139 K CA 0.525 56.745 56.287 -0.112 0.000 1.087 139 K CB 0.568 33.011 32.500 -0.095 0.000 0.901 139 K HN 0.853 nan 8.250 nan 0.000 0.463 140 T N 1.157 115.660 114.554 -0.085 0.000 2.881 140 T HA -0.146 4.203 4.350 -0.001 0.000 0.270 140 T C 1.286 175.940 174.700 -0.077 0.000 1.068 140 T CA 1.126 63.179 62.100 -0.079 0.000 1.131 140 T CB -0.276 68.541 68.868 -0.084 0.000 0.871 140 T HN 0.747 nan 8.240 nan 0.000 0.479 141 L N -0.751 120.430 121.223 -0.069 0.000 3.014 141 L HA -0.174 4.165 4.340 -0.001 0.000 0.435 141 L C 0.561 177.372 176.870 -0.098 0.000 0.715 141 L CA 0.865 55.662 54.840 -0.071 0.000 2.878 141 L CB -1.825 40.192 42.059 -0.069 0.000 0.884 141 L HN 0.536 nan 8.230 nan 0.000 0.685 142 N N 1.400 120.025 118.700 -0.124 0.000 2.400 142 N HA 0.283 5.022 4.740 -0.001 0.000 0.278 142 N C 0.973 176.409 175.510 -0.124 0.000 1.247 142 N CA 1.259 54.197 53.050 -0.187 0.000 0.970 142 N CB 0.328 38.622 38.487 -0.322 0.000 1.312 142 N HN 0.460 nan 8.380 nan 0.000 0.488 143 G N 3.714 112.430 108.800 -0.140 0.000 2.547 143 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.271 143 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.271 143 G C 0.031 174.803 174.900 -0.214 0.000 1.209 143 G CA 0.234 45.222 45.100 -0.187 0.000 0.959 143 G HN 0.872 nan 8.290 nan 0.000 0.563 144 H N 1.265 120.417 119.070 0.137 0.000 2.507 144 H HA 0.426 4.982 4.556 -0.001 0.000 0.294 144 H C 0.938 176.348 175.328 0.138 0.000 1.064 144 H CA 0.382 56.490 56.048 0.101 0.000 1.138 144 H CB 0.356 30.188 29.762 0.116 0.000 1.515 144 H HN 0.605 nan 8.280 nan 0.000 0.547 145 E N 1.790 122.124 120.200 0.223 0.000 2.452 145 E HA 0.047 4.396 4.350 -0.001 0.000 0.261 145 E C -0.611 175.983 176.600 -0.009 0.000 0.987 145 E CA 0.093 56.546 56.400 0.088 0.000 0.926 145 E CB 0.531 30.212 29.700 -0.031 0.000 0.934 145 E HN 0.386 nan 8.360 nan 0.000 0.452 146 I N 4.761 125.301 120.570 -0.050 0.000 2.447 146 I HA 0.253 4.423 4.170 -0.001 0.000 0.287 146 I C -0.310 175.659 176.117 -0.248 0.000 1.023 146 I CA -0.659 60.526 61.300 -0.192 0.000 1.083 146 I CB 1.754 39.590 38.000 -0.273 0.000 1.245 146 I HN 0.368 nan 8.210 nan 0.000 0.434 147 K N 6.399 126.646 120.400 -0.255 0.000 2.307 147 K HA 0.526 4.846 4.320 -0.001 0.000 0.263 147 K C -1.167 175.315 176.600 -0.196 0.000 0.973 147 K CA -0.515 55.676 56.287 -0.160 0.000 0.846 147 K CB 1.053 33.502 32.500 -0.085 0.000 1.100 147 K HN 0.282 nan 8.250 nan 0.000 0.438 148 F N 4.572 124.505 119.950 -0.027 0.000 2.412 148 F HA 0.310 4.837 4.527 -0.001 0.000 0.348 148 F C 0.484 176.368 175.800 0.141 0.000 1.102 148 F CA -0.419 57.589 58.000 0.013 0.000 1.196 148 F CB 0.692 39.612 39.000 -0.134 0.000 1.144 148 F HN 0.196 nan 8.300 nan 0.000 0.541 149 I N 3.434 124.237 120.570 0.388 0.000 2.533 149 I HA 0.276 4.445 4.170 -0.001 0.000 0.290 149 I C -0.158 176.115 176.117 0.260 0.000 1.056 149 I CA -0.975 60.505 61.300 0.302 0.000 1.057 149 I CB 1.982 40.085 38.000 0.171 0.000 1.240 149 I HN 0.529 nan 8.210 nan 0.000 0.423 150 R N 4.609 125.166 120.500 0.094 0.000 2.538 150 R HA 0.033 4.373 4.340 -0.001 0.000 0.282 150 R C 1.045 177.326 176.300 -0.032 0.000 1.009 150 R CA -0.084 55.908 56.100 -0.181 0.000 1.063 150 R CB 0.856 31.006 30.300 -0.250 0.000 0.945 150 R HN 0.522 nan 8.270 nan 0.000 0.414 151 K N 2.474 122.828 120.400 -0.077 0.000 2.127 151 K HA -0.233 4.086 4.320 -0.001 0.000 0.208 151 K C 1.808 178.424 176.600 0.027 0.000 1.047 151 K CA 1.902 58.177 56.287 -0.021 0.000 0.927 151 K CB 0.108 32.531 32.500 -0.128 0.000 0.716 151 K HN 0.624 nan 8.250 nan 0.000 0.450 152 E N 1.044 121.223 120.200 -0.036 0.000 2.058 152 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 152 E C 1.654 178.275 176.600 0.034 0.000 0.997 152 E CA 1.529 57.918 56.400 -0.019 0.000 0.801 152 E CB -0.338 29.336 29.700 -0.044 0.000 0.746 152 E HN 0.480 nan 8.360 nan 0.000 0.450 153 E N -0.106 120.127 120.200 0.055 0.000 2.112 153 E HA -0.106 4.243 4.350 -0.001 0.000 0.190 153 E C 1.925 178.615 176.600 0.149 0.000 0.979 153 E CA 0.530 56.981 56.400 0.085 0.000 0.814 153 E CB -0.259 29.481 29.700 0.067 0.000 0.762 153 E HN 0.259 nan 8.360 nan 0.000 0.460 154 Y N 0.834 121.165 120.300 0.051 0.000 2.181 154 Y HA -0.220 4.329 4.550 -0.001 0.000 0.288 154 Y C 2.078 178.060 175.900 0.138 0.000 1.146 154 Y CA 1.236 59.396 58.100 0.101 0.000 1.164 154 Y CB 0.031 38.524 38.460 0.055 0.000 0.982 154 Y HN 0.002 nan 8.280 nan 0.000 0.515 155 I N -0.970 119.699 120.570 0.166 0.000 2.617 155 I HA -0.183 3.987 4.170 -0.001 0.000 0.256 155 I C 2.634 178.752 176.117 0.001 0.000 1.167 155 I CA 1.345 62.676 61.300 0.051 0.000 1.469 155 I CB -0.496 37.528 38.000 0.040 0.000 1.098 155 I HN 0.249 nan 8.210 nan 0.000 0.436 156 S N -0.168 115.555 115.700 0.037 0.000 2.357 156 S HA -0.211 4.258 4.470 -0.001 0.000 0.221 156 S C 2.147 176.761 174.600 0.022 0.000 1.031 156 S CA 1.391 59.611 58.200 0.033 0.000 0.982 156 S CB -0.596 62.635 63.200 0.052 0.000 0.853 156 S HN 0.523 nan 8.310 nan 0.000 0.458 157 F N 2.348 122.238 119.950 -0.101 0.000 2.126 157 F HA -0.052 4.474 4.527 -0.001 0.000 0.299 157 F C 2.223 177.899 175.800 -0.207 0.000 1.096 157 F CA 2.221 60.135 58.000 -0.144 0.000 1.255 157 F CB -0.629 38.278 39.000 -0.156 0.000 0.997 157 F HN 0.337 nan 8.300 nan 0.000 0.479 158 E N -0.446 119.558 120.200 -0.327 0.000 2.204 158 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 158 E C 2.156 178.583 176.600 -0.289 0.000 0.990 158 E CA 1.292 57.459 56.400 -0.388 0.000 0.821 158 E CB -0.148 29.423 29.700 -0.216 0.000 0.750 158 E HN 0.450 nan 8.360 nan 0.000 0.477 159 S N 0.131 115.702 115.700 -0.214 0.000 2.377 159 S HA -0.095 4.374 4.470 -0.001 0.000 0.223 159 S C 1.731 176.175 174.600 -0.261 0.000 1.030 159 S CA 0.869 58.956 58.200 -0.189 0.000 0.970 159 S CB -0.115 63.057 63.200 -0.047 0.000 0.830 159 S HN 0.224 nan 8.310 nan 0.000 0.473 160 K N 1.199 121.464 120.400 -0.224 0.000 2.032 160 K HA -0.114 4.205 4.320 -0.001 0.000 0.209 160 K C 1.909 178.286 176.600 -0.372 0.000 1.048 160 K CA 1.481 57.645 56.287 -0.206 0.000 0.927 160 K CB -0.278 32.105 32.500 -0.195 0.000 0.712 160 K HN 0.162 nan 8.250 nan 0.000 0.441 161 V N 1.157 120.684 119.914 -0.644 0.000 2.358 161 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 161 V C 2.078 177.804 176.094 -0.613 0.000 1.047 161 V CA 1.847 63.642 62.300 -0.841 0.000 1.035 161 V CB -0.665 30.366 31.823 -1.319 0.000 0.658 161 V HN 0.354 nan 8.190 nan 0.000 0.452 162 F N 1.082 120.620 119.950 -0.688 0.000 2.091 162 F HA -0.263 4.264 4.527 -0.001 0.000 0.299 162 F C 2.556 178.022 175.800 -0.557 0.000 1.103 162 F CA 2.228 59.800 58.000 -0.714 0.000 1.228 162 F CB -0.548 38.004 39.000 -0.746 0.000 0.984 162 F HN 0.294 nan 8.300 nan 0.000 0.477 163 H N 0.041 118.844 119.070 -0.444 0.000 2.333 163 H HA -0.071 4.485 4.556 -0.001 0.000 0.302 163 H C 2.323 177.405 175.328 -0.410 0.000 1.075 163 H CA 1.474 57.243 56.048 -0.464 0.000 1.348 163 H CB -0.742 28.884 29.762 -0.228 0.000 1.393 163 H HN 0.303 nan 8.280 nan 0.000 0.509 164 K N 0.921 121.171 120.400 -0.250 0.000 2.152 164 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 164 K C 2.200 178.575 176.600 -0.374 0.000 1.048 164 K CA 0.632 56.753 56.287 -0.277 0.000 0.933 164 K CB -0.046 32.295 32.500 -0.266 0.000 0.721 164 K HN 0.153 nan 8.250 nan 0.000 0.447 165 L N 0.446 121.410 121.223 -0.432 0.000 2.056 165 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 165 L C 2.340 178.964 176.870 -0.410 0.000 1.078 165 L CA 1.342 55.922 54.840 -0.433 0.000 0.749 165 L CB -0.210 41.671 42.059 -0.297 0.000 0.901 165 L HN 0.118 nan 8.230 nan 0.000 0.433 166 K N -0.022 120.118 120.400 -0.434 0.000 2.103 166 K HA -0.181 4.139 4.320 -0.001 0.000 0.204 166 K C 2.033 178.491 176.600 -0.237 0.000 1.052 166 K CA 0.869 56.955 56.287 -0.335 0.000 0.945 166 K CB -0.031 32.225 32.500 -0.406 0.000 0.722 166 K HN 0.104 nan 8.250 nan 0.000 0.443 167 K N 0.537 120.791 120.400 -0.243 0.000 2.515 167 K HA -0.025 4.295 4.320 -0.001 0.000 0.196 167 K C 1.391 177.873 176.600 -0.196 0.000 1.038 167 K CA 0.805 56.980 56.287 -0.188 0.000 0.967 167 K CB 0.190 32.587 32.500 -0.172 0.000 0.780 167 K HN 0.121 nan 8.250 nan 0.000 0.483 168 M N -0.622 118.815 119.600 -0.272 0.000 2.333 168 M HA 0.092 4.571 4.480 -0.001 0.000 0.257 168 M C -0.125 176.109 176.300 -0.111 0.000 1.078 168 M CA 0.268 55.400 55.300 -0.280 0.000 1.005 168 M CB 0.703 32.907 32.600 -0.661 0.000 1.444 168 M HN -0.035 nan 8.290 nan 0.000 0.496 169 K N -2.109 118.231 120.400 -0.100 0.000 3.512 169 K HA -0.234 4.085 4.320 -0.001 0.000 0.309 169 K C 0.300 176.891 176.600 -0.015 0.000 1.350 169 K CA 0.617 56.881 56.287 -0.038 0.000 0.960 169 K CB -1.847 30.644 32.500 -0.016 0.000 1.290 169 K HN 0.216 nan 8.250 nan 0.000 0.454 170 Y N 0.447 120.530 120.300 -0.361 0.000 2.128 170 Y HA -0.059 4.491 4.550 -0.001 0.000 0.284 170 Y C 1.458 176.994 175.900 -0.607 0.000 1.154 170 Y CA 1.572 59.295 58.100 -0.629 0.000 1.149 170 Y CB -0.033 37.951 38.460 -0.793 0.000 0.976 170 Y HN 0.338 nan 8.280 nan 0.000 0.505 171 L N -0.937 120.197 121.223 -0.149 0.000 2.385 171 L HA 0.802 5.142 4.340 -0.001 0.000 0.273 171 L C -1.000 175.941 176.870 0.118 0.000 0.990 171 L CA -1.179 53.686 54.840 0.042 0.000 0.821 171 L CB 2.290 44.439 42.059 0.149 0.000 1.279 171 L HN -0.216 nan 8.230 nan 0.000 0.412 172 V N -0.653 119.406 119.914 0.242 0.000 2.789 172 V HA 0.511 4.631 4.120 -0.001 0.000 0.311 172 V C -0.190 176.068 176.094 0.273 0.000 1.073 172 V CA -0.753 61.694 62.300 0.244 0.000 0.921 172 V CB 1.711 33.604 31.823 0.116 0.000 1.009 172 V HN 0.902 nan 8.190 nan 0.000 0.426 173 E N 1.861 122.158 120.200 0.161 0.000 2.493 173 E HA 0.096 4.445 4.350 -0.001 0.000 0.255 173 E C 0.789 177.376 176.600 -0.023 0.000 0.999 173 E CA -0.070 56.272 56.400 -0.097 0.000 0.934 173 E CB 1.802 31.426 29.700 -0.126 0.000 0.940 173 E HN 0.618 nan 8.360 nan 0.000 0.473 174 V N 3.696 123.587 119.914 -0.037 0.000 2.568 174 V HA -0.261 3.858 4.120 -0.001 0.000 0.253 174 V C 1.173 177.234 176.094 -0.056 0.000 1.072 174 V CA 1.451 63.734 62.300 -0.028 0.000 1.084 174 V CB -0.589 31.190 31.823 -0.074 0.000 0.676 174 V HN 0.890 nan 8.190 nan 0.000 0.469 175 Q N -0.505 119.245 119.800 -0.083 0.000 2.493 175 Q HA -0.223 4.117 4.340 -0.001 0.000 0.278 175 Q C 0.003 175.973 176.000 -0.050 0.000 1.216 175 Q CA 1.116 56.882 55.803 -0.062 0.000 0.875 175 Q CB -0.772 27.947 28.738 -0.032 0.000 1.262 175 Q HN 0.775 nan 8.270 nan 0.000 0.468 176 D N -1.107 119.258 120.400 -0.059 0.000 5.084 176 D HA 0.228 4.868 4.640 -0.001 0.000 0.336 176 D C -1.060 175.214 176.300 -0.043 0.000 1.840 176 D CA -0.206 53.766 54.000 -0.046 0.000 0.994 176 D CB 0.355 41.125 40.800 -0.049 0.000 1.589 176 D HN 0.126 nan 8.370 nan 0.000 0.701 177 E N 0.205 120.378 120.200 -0.045 0.000 2.293 177 E HA 0.632 4.981 4.350 -0.001 0.000 0.270 177 E C -0.680 175.880 176.600 -0.066 0.000 0.879 177 E CA -0.718 55.662 56.400 -0.034 0.000 0.756 177 E CB 3.191 32.884 29.700 -0.012 0.000 1.208 177 E HN 0.163 nan 8.360 nan 0.000 0.428 178 V N 1.165 121.042 119.914 -0.063 0.000 5.434 178 V HA 0.262 4.381 4.120 -0.001 0.000 0.314 178 V C -1.122 174.944 176.094 -0.047 0.000 1.666 178 V CA -0.897 61.317 62.300 -0.145 0.000 0.768 178 V CB 1.327 32.925 31.823 -0.376 0.000 1.288 178 V HN 0.526 nan 8.190 nan 0.000 0.436 179 K N 1.646 122.003 120.400 -0.073 0.000 2.602 179 K HA 0.346 4.665 4.320 -0.001 0.000 0.201 179 K C -2.231 174.516 176.600 0.245 0.000 1.070 179 K CA -1.524 54.841 56.287 0.130 0.000 1.026 179 K CB 1.345 33.982 32.500 0.229 0.000 1.534 179 K HN 0.240 nan 8.250 nan 0.000 0.560 180 P HA -0.147 nan 4.420 nan 0.000 0.210 180 P C -0.153 177.138 177.300 -0.015 0.000 1.189 180 P CA 0.943 64.172 63.100 0.216 0.000 0.920 180 P CB 0.108 32.035 31.700 0.379 0.000 0.782 181 R N -2.060 118.181 120.500 -0.432 0.000 4.000 181 R HA -0.160 4.180 4.340 -0.001 0.000 0.348 181 R C -0.091 175.682 176.300 -0.878 0.000 1.204 181 R CA 0.672 56.240 56.100 -0.887 0.000 0.987 181 R CB -1.727 28.448 30.300 -0.209 0.000 1.446 181 R HN 0.534 nan 8.270 nan 0.000 0.555 182 G N -1.462 106.952 108.800 -0.643 0.000 2.429 182 G HA2 0.365 4.324 3.960 -0.001 0.000 0.300 182 G HA3 0.365 4.324 3.960 -0.001 0.000 0.300 182 G C -1.650 173.337 174.900 0.145 0.000 1.598 182 G CA -0.183 44.826 45.100 -0.151 0.000 0.863 182 G HN 0.263 nan 8.290 nan 0.000 0.614 183 V N 2.959 122.996 119.914 0.206 0.000 2.439 183 V HA 0.655 4.775 4.120 -0.001 0.000 0.282 183 V C 0.502 176.692 176.094 0.160 0.000 1.039 183 V CA -0.917 61.509 62.300 0.209 0.000 0.913 183 V CB 1.175 33.110 31.823 0.186 0.000 0.983 183 V HN 0.792 nan 8.190 nan 0.000 0.460 184 L N 7.217 128.580 121.223 0.233 0.000 2.418 184 L HA 0.333 4.673 4.340 -0.001 0.000 0.274 184 L C 0.176 177.206 176.870 0.268 0.000 1.135 184 L CA 0.357 55.331 54.840 0.224 0.000 0.870 184 L CB 0.219 42.470 42.059 0.321 0.000 1.154 184 L HN 0.765 nan 8.230 nan 0.000 0.462 185 N N 5.888 124.677 118.700 0.148 0.000 2.407 185 N HA 0.370 5.110 4.740 -0.001 0.000 0.277 185 N C -0.972 174.641 175.510 0.171 0.000 0.995 185 N CA -0.819 52.336 53.050 0.175 0.000 0.903 185 N CB 1.721 40.279 38.487 0.119 0.000 1.218 185 N HN 0.383 nan 8.380 nan 0.000 0.487 186 I N 4.336 125.038 120.570 0.220 0.000 2.313 186 I HA 0.260 4.429 4.170 -0.001 0.000 0.286 186 I C -0.321 175.960 176.117 0.273 0.000 1.091 186 I CA -0.366 61.038 61.300 0.174 0.000 1.216 186 I CB -0.119 37.878 38.000 -0.004 0.000 1.434 186 I HN 0.427 nan 8.210 nan 0.000 0.487 187 I N 8.093 128.838 120.570 0.292 0.000 2.315 187 I HA 0.309 4.479 4.170 -0.001 0.000 0.291 187 I C -2.095 174.191 176.117 0.281 0.000 1.006 187 I CA -2.737 58.728 61.300 0.275 0.000 1.265 187 I CB 1.004 39.102 38.000 0.164 0.000 1.387 187 I HN 0.094 nan 8.210 nan 0.000 0.475 188 P HA 0.113 nan 4.420 nan 0.000 0.266 188 P C 0.014 177.316 177.300 0.003 0.000 1.215 188 P CA 0.178 63.217 63.100 -0.102 0.000 0.763 188 P CB 0.819 32.227 31.700 -0.487 0.000 0.806 189 K N 2.616 123.060 120.400 0.074 0.000 2.632 189 K HA 0.219 4.539 4.320 -0.001 0.000 0.267 189 K C 0.127 176.720 176.600 -0.010 0.000 1.028 189 K CA -0.666 55.634 56.287 0.021 0.000 1.045 189 K CB 0.535 33.048 32.500 0.020 0.000 1.400 189 K HN 0.287 nan 8.250 nan 0.000 0.522 190 Q N 2.011 121.796 119.800 -0.026 0.000 2.580 190 Q HA -0.005 4.335 4.340 -0.001 0.000 0.232 190 Q C -1.111 174.882 176.000 -0.012 0.000 1.326 190 Q CA 0.505 56.288 55.803 -0.034 0.000 0.887 190 Q CB -0.222 28.487 28.738 -0.049 0.000 1.617 190 Q HN 0.460 nan 8.270 nan 0.000 0.554 191 D N 0.120 120.517 120.400 -0.005 0.000 3.012 191 D HA -0.230 4.410 4.640 -0.001 0.000 0.222 191 D C -0.179 176.171 176.300 0.083 0.000 1.167 191 D CA 1.165 55.180 54.000 0.025 0.000 0.854 191 D CB -0.737 40.071 40.800 0.013 0.000 1.107 191 D HN 0.757 nan 8.370 nan 0.000 0.421 192 N N -1.158 117.611 118.700 0.114 0.000 3.628 192 N HA 0.590 5.330 4.740 -0.001 0.000 0.321 192 N C -1.146 174.598 175.510 0.390 0.000 1.482 192 N CA -0.414 52.755 53.050 0.199 0.000 0.637 192 N CB 1.451 39.968 38.487 0.050 0.000 3.164 192 N HN -0.016 nan 8.380 nan 0.000 0.551 193 F N -0.608 119.427 119.950 0.141 0.000 2.770 193 F HA 0.652 5.178 4.527 -0.001 0.000 0.313 193 F C -1.972 173.890 175.800 0.103 0.000 1.154 193 F CA -0.884 57.225 58.000 0.181 0.000 0.923 193 F CB 1.222 40.380 39.000 0.263 0.000 1.301 193 F HN 0.235 nan 8.300 nan 0.000 0.449 194 R N 1.818 122.386 120.500 0.114 0.000 2.512 194 R HA 0.737 5.076 4.340 -0.001 0.000 0.291 194 R C -1.259 175.129 176.300 0.147 0.000 1.097 194 R CA -0.503 55.581 56.100 -0.026 0.000 0.940 194 R CB 1.964 32.209 30.300 -0.092 0.000 1.198 194 R HN 1.086 nan 8.270 nan 0.000 0.429 195 A N 4.877 127.807 122.820 0.183 0.000 2.362 195 A HA 0.581 4.900 4.320 -0.001 0.000 0.276 195 A C 0.044 177.521 177.584 -0.179 0.000 1.153 195 A CA -0.324 51.738 52.037 0.042 0.000 0.813 195 A CB -0.164 18.833 19.000 -0.006 0.000 1.081 195 A HN 0.765 nan 8.150 nan 0.000 0.507 196 I N 0.785 121.274 120.570 -0.134 0.000 2.892 196 I HA 0.820 4.990 4.170 -0.001 0.000 0.306 196 I C -0.193 175.835 176.117 -0.148 0.000 1.078 196 I CA -1.182 60.014 61.300 -0.173 0.000 1.032 196 I CB 2.097 40.033 38.000 -0.107 0.000 1.229 196 I HN 0.455 nan 8.210 nan 0.000 0.435 197 V N 1.347 121.162 119.914 -0.164 0.000 3.134 197 V HA 0.683 4.803 4.120 -0.001 0.000 0.313 197 V C 0.095 176.159 176.094 -0.050 0.000 1.069 197 V CA -0.478 61.757 62.300 -0.107 0.000 1.048 197 V CB 1.150 32.883 31.823 -0.150 0.000 1.119 197 V HN 0.836 nan 8.190 nan 0.000 0.461 198 S N 3.385 119.081 115.700 -0.007 0.000 2.789 198 S HA 0.499 4.968 4.470 -0.001 0.000 0.286 198 S C -0.274 174.350 174.600 0.041 0.000 1.153 198 S CA -0.538 57.681 58.200 0.031 0.000 1.084 198 S CB 0.883 64.130 63.200 0.078 0.000 1.036 198 S HN 0.906 nan 8.310 nan 0.000 0.484 199 I N 1.231 121.801 120.570 0.001 0.000 2.845 199 I HA 0.083 4.252 4.170 -0.001 0.000 0.296 199 I C 0.970 177.182 176.117 0.158 0.000 1.216 199 I CA 0.458 61.752 61.300 -0.009 0.000 1.438 199 I CB -0.500 37.493 38.000 -0.011 0.000 1.342 199 I HN 0.658 nan 8.210 nan 0.000 0.577 200 F N 3.042 123.035 119.950 0.073 0.000 2.120 200 F HA -0.123 4.404 4.527 -0.001 0.000 0.300 200 F C -0.142 175.696 175.800 0.064 0.000 1.095 200 F CA 0.696 58.738 58.000 0.069 0.000 1.249 200 F CB -0.892 38.156 39.000 0.080 0.000 0.995 200 F HN 0.543 nan 8.300 nan 0.000 0.480 201 P HA 0.291 nan 4.420 nan 0.000 0.347 201 P C -1.545 175.895 177.300 0.233 0.000 1.277 201 P CA -0.039 63.200 63.100 0.231 0.000 0.796 201 P CB 0.799 32.594 31.700 0.157 0.000 1.787 202 D N -1.751 118.770 120.400 0.202 0.000 2.478 202 D HA 0.213 4.852 4.640 -0.001 0.000 0.240 202 D C 0.250 176.658 176.300 0.180 0.000 1.364 202 D CA -0.277 53.837 54.000 0.191 0.000 0.987 202 D CB 1.087 42.013 40.800 0.209 0.000 1.328 202 D HN 0.065 nan 8.370 nan 0.000 0.584 203 S N 2.261 118.048 115.700 0.144 0.000 2.595 203 S HA 0.031 4.500 4.470 -0.001 0.000 0.235 203 S C 1.575 176.248 174.600 0.122 0.000 0.974 203 S CA 1.117 59.395 58.200 0.130 0.000 0.942 203 S CB -0.056 63.206 63.200 0.103 0.000 0.766 203 S HN 0.545 nan 8.310 nan 0.000 0.536 204 A N 0.484 123.377 122.820 0.122 0.000 2.095 204 A HA 0.294 4.614 4.320 -0.001 0.000 0.212 204 A C 2.170 179.826 177.584 0.119 0.000 1.162 204 A CA 0.151 52.245 52.037 0.095 0.000 0.753 204 A CB -0.039 19.002 19.000 0.069 0.000 0.840 204 A HN 0.449 nan 8.150 nan 0.000 0.468 205 R N -0.858 119.760 120.500 0.195 0.000 2.225 205 R HA 0.107 4.447 4.340 -0.001 0.000 0.194 205 R C 1.541 178.069 176.300 0.379 0.000 0.957 205 R CA 0.027 56.291 56.100 0.273 0.000 1.042 205 R CB -0.004 30.519 30.300 0.372 0.000 1.004 205 R HN 0.202 nan 8.270 nan 0.000 0.509 206 K N 0.769 121.375 120.400 0.342 0.000 2.034 206 K HA -0.145 4.174 4.320 -0.001 0.000 0.214 206 K C -0.865 175.902 176.600 0.279 0.000 1.051 206 K CA 1.741 58.221 56.287 0.322 0.000 0.931 206 K CB -1.182 31.446 32.500 0.212 0.000 0.715 206 K HN 0.155 nan 8.250 nan 0.000 0.446 207 P HA -0.108 nan 4.420 nan 0.000 0.219 207 P C 1.455 178.882 177.300 0.211 0.000 1.150 207 P CA 0.889 64.096 63.100 0.179 0.000 0.814 207 P CB -0.141 31.639 31.700 0.132 0.000 0.787 208 F N -0.974 118.975 119.950 -0.002 0.000 2.134 208 F HA -0.227 4.299 4.527 -0.001 0.000 0.299 208 F C 1.786 177.537 175.800 -0.082 0.000 1.097 208 F CA 1.112 59.034 58.000 -0.129 0.000 1.264 208 F CB -0.283 38.534 39.000 -0.306 0.000 1.001 208 F HN -0.215 nan 8.300 nan 0.000 0.479 209 F N 0.875 120.830 119.950 0.007 0.000 2.206 209 F HA -0.091 4.436 4.527 -0.001 0.000 0.298 209 F C 2.284 178.092 175.800 0.013 0.000 1.090 209 F CA 1.375 59.347 58.000 -0.045 0.000 1.323 209 F CB -0.847 38.181 39.000 0.046 0.000 1.028 209 F HN -0.166 nan 8.300 nan 0.000 0.492 210 K N 0.283 120.830 120.400 0.245 0.000 2.063 210 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 210 K C 2.061 178.748 176.600 0.145 0.000 1.048 210 K CA 1.047 57.442 56.287 0.180 0.000 0.928 210 K CB -0.451 32.144 32.500 0.158 0.000 0.713 210 K HN 0.142 nan 8.250 nan 0.000 0.442 211 L N 0.408 121.705 121.223 0.123 0.000 2.131 211 L HA -0.062 4.277 4.340 -0.001 0.000 0.206 211 L C 1.932 178.850 176.870 0.079 0.000 1.087 211 L CA 1.102 56.005 54.840 0.105 0.000 0.767 211 L CB -0.709 41.418 42.059 0.115 0.000 0.917 211 L HN 0.316 nan 8.230 nan 0.000 0.441 212 L N 0.135 121.370 121.223 0.019 0.000 1.970 212 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 212 L C 2.353 179.262 176.870 0.065 0.000 1.071 212 L CA 2.301 57.133 54.840 -0.014 0.000 0.751 212 L CB -1.282 40.698 42.059 -0.131 0.000 0.889 212 L HN 0.246 nan 8.230 nan 0.000 0.432 213 T N -1.367 113.255 114.554 0.113 0.000 3.163 213 T HA -0.057 4.292 4.350 -0.001 0.000 0.260 213 T C 1.865 176.686 174.700 0.201 0.000 1.156 213 T CA 1.051 63.219 62.100 0.113 0.000 1.072 213 T CB -0.145 68.808 68.868 0.142 0.000 0.937 213 T HN 0.648 nan 8.240 nan 0.000 0.528 214 S N -0.595 115.211 115.700 0.176 0.000 2.499 214 S HA 0.227 4.696 4.470 -0.001 0.000 0.225 214 S C 1.889 176.593 174.600 0.173 0.000 1.050 214 S CA -0.177 58.146 58.200 0.204 0.000 0.928 214 S CB -0.053 63.234 63.200 0.146 0.000 0.803 214 S HN 0.425 nan 8.310 nan 0.000 0.506 215 K N 0.988 121.459 120.400 0.118 0.000 2.076 215 K HA 0.227 4.546 4.320 -0.001 0.000 0.204 215 K C 1.892 178.539 176.600 0.079 0.000 1.051 215 K CA 1.305 57.649 56.287 0.096 0.000 0.949 215 K CB -0.345 32.200 32.500 0.075 0.000 0.726 215 K HN 0.409 nan 8.250 nan 0.000 0.443 216 I N 0.048 120.638 120.570 0.034 0.000 2.286 216 I HA -0.280 3.889 4.170 -0.001 0.000 0.248 216 I C 1.871 177.962 176.117 -0.043 0.000 1.115 216 I CA 1.247 62.521 61.300 -0.043 0.000 1.392 216 I CB -0.298 37.622 38.000 -0.134 0.000 1.065 216 I HN 0.094 nan 8.210 nan 0.000 0.418 217 Y N 1.304 121.619 120.300 0.026 0.000 2.274 217 Y HA -0.158 4.391 4.550 -0.001 0.000 0.290 217 Y C 2.497 178.425 175.900 0.046 0.000 1.145 217 Y CA 1.097 59.215 58.100 0.030 0.000 1.203 217 Y CB -0.313 38.169 38.460 0.036 0.000 0.984 217 Y HN 0.018 nan 8.280 nan 0.000 0.533 218 K N -0.433 120.090 120.400 0.204 0.000 2.097 218 K HA -0.086 4.233 4.320 -0.001 0.000 0.205 218 K C 1.983 178.664 176.600 0.134 0.000 1.050 218 K CA 1.170 57.546 56.287 0.150 0.000 0.938 218 K CB -0.515 32.060 32.500 0.124 0.000 0.718 218 K HN 0.182 nan 8.250 nan 0.000 0.442 219 V N 1.787 121.769 119.914 0.114 0.000 2.759 219 V HA -0.193 3.927 4.120 -0.001 0.000 0.256 219 V C 2.236 178.452 176.094 0.202 0.000 1.080 219 V CA 1.204 63.580 62.300 0.126 0.000 1.101 219 V CB -0.442 31.431 31.823 0.083 0.000 0.698 219 V HN 0.182 nan 8.190 nan 0.000 0.477 220 L N 0.483 121.801 121.223 0.158 0.000 2.049 220 L HA -0.091 4.249 4.340 -0.001 0.000 0.203 220 L C 2.506 179.500 176.870 0.207 0.000 1.074 220 L CA 1.656 56.606 54.840 0.183 0.000 0.749 220 L CB -0.647 41.486 42.059 0.124 0.000 0.907 220 L HN 0.452 nan 8.230 nan 0.000 0.439 221 E N 0.281 120.581 120.200 0.168 0.000 2.526 221 E HA -0.166 4.184 4.350 -0.001 0.000 0.198 221 E C 0.883 177.554 176.600 0.117 0.000 1.091 221 E CA 0.483 56.964 56.400 0.134 0.000 0.880 221 E CB 0.026 29.795 29.700 0.116 0.000 0.873 221 E HN 0.478 nan 8.360 nan 0.000 0.527 222 E N 0.207 120.485 120.200 0.129 0.000 3.293 222 E HA 0.099 4.449 4.350 -0.001 0.000 0.174 222 E C 0.021 176.673 176.600 0.086 0.000 0.958 222 E CA -0.053 56.407 56.400 0.100 0.000 1.352 222 E CB 0.483 30.242 29.700 0.099 0.000 1.066 222 E HN -0.000 nan 8.360 nan 0.000 0.448 223 K N -0.695 119.762 120.400 0.096 0.000 2.400 223 K HA 0.104 4.424 4.320 -0.001 0.000 0.155 223 K C -0.836 175.667 176.600 -0.162 0.000 1.954 223 K CA 0.172 56.452 56.287 -0.013 0.000 1.203 223 K CB 0.594 33.113 32.500 0.031 0.000 2.000 223 K HN -0.003 nan 8.250 nan 0.000 0.532 224 Y N 1.748 122.076 120.300 0.046 0.000 2.621 224 Y HA 0.383 4.933 4.550 -0.001 0.000 0.334 224 Y C 0.191 176.119 175.900 0.047 0.000 1.074 224 Y CA -0.704 57.428 58.100 0.054 0.000 1.149 224 Y CB 0.962 39.460 38.460 0.065 0.000 1.302 224 Y HN -0.310 nan 8.280 nan 0.000 0.501 225 K N 1.140 121.672 120.400 0.220 0.000 2.477 225 K HA -0.011 4.309 4.320 -0.001 0.000 0.275 225 K C -0.738 175.917 176.600 0.092 0.000 1.054 225 K CA 0.693 57.052 56.287 0.121 0.000 1.135 225 K CB -0.045 32.523 32.500 0.115 0.000 0.854 225 K HN 0.562 nan 8.250 nan 0.000 0.484 226 T N 2.762 117.350 114.554 0.056 0.000 2.910 226 T HA 0.070 4.419 4.350 -0.001 0.000 0.323 226 T C 1.225 175.924 174.700 -0.001 0.000 1.091 226 T CA -0.516 61.609 62.100 0.042 0.000 0.960 226 T CB 1.168 70.068 68.868 0.055 0.000 1.024 226 T HN 0.484 nan 8.240 nan 0.000 0.509 227 S N 2.597 118.262 115.700 -0.058 0.000 2.401 227 S HA 0.040 4.509 4.470 -0.001 0.000 0.236 227 S C 1.358 175.909 174.600 -0.083 0.000 1.058 227 S CA 1.519 59.603 58.200 -0.193 0.000 1.151 227 S CB -0.618 62.334 63.200 -0.414 0.000 1.049 227 S HN 1.337 nan 8.310 nan 0.000 0.432 228 G N 0.241 109.067 108.800 0.043 0.000 2.650 228 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.686 228 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.686 228 G C -0.354 174.693 174.900 0.244 0.000 1.205 228 G CA -0.230 44.942 45.100 0.121 0.000 0.781 228 G HN 0.678 nan 8.290 nan 0.000 0.648 229 S N 0.714 116.543 115.700 0.216 0.000 2.946 229 S HA 0.017 4.486 4.470 -0.001 0.000 0.349 229 S C 2.016 176.797 174.600 0.302 0.000 1.189 229 S CA 0.589 58.943 58.200 0.256 0.000 1.285 229 S CB -0.218 63.115 63.200 0.221 0.000 1.010 229 S HN 1.278 nan 8.310 nan 0.000 0.538 230 L N 6.113 127.541 121.223 0.342 0.000 2.021 230 L HA -0.171 4.169 4.340 -0.001 0.000 0.215 230 L C 2.033 179.166 176.870 0.438 0.000 1.074 230 L CA 2.262 57.262 54.840 0.266 0.000 0.760 230 L CB -0.564 41.567 42.059 0.119 0.000 0.889 230 L HN 0.967 nan 8.230 nan 0.000 0.433 231 Y N 0.592 121.025 120.300 0.221 0.000 2.139 231 Y HA -0.349 4.200 4.550 -0.001 0.000 0.282 231 Y C 2.426 178.422 175.900 0.159 0.000 1.179 231 Y CA 2.541 60.569 58.100 -0.120 0.000 1.161 231 Y CB -0.711 37.438 38.460 -0.517 0.000 0.970 231 Y HN 0.205 nan 8.280 nan 0.000 0.511 232 T N -0.477 114.126 114.554 0.082 0.000 2.777 232 T HA -0.198 4.152 4.350 -0.001 0.000 0.266 232 T C 2.082 176.835 174.700 0.087 0.000 1.040 232 T CA 1.409 63.519 62.100 0.016 0.000 1.141 232 T CB -1.070 67.871 68.868 0.122 0.000 0.868 232 T HN 0.502 nan 8.240 nan 0.000 0.444 233 C N 0.556 119.974 119.300 0.196 0.000 2.413 233 C HA -0.092 4.368 4.460 -0.001 0.000 0.277 233 C C 2.401 177.657 174.990 0.443 0.000 1.228 233 C CA -0.000 59.173 59.018 0.258 0.000 1.731 233 C CB -1.380 26.470 27.740 0.184 0.000 2.042 233 C HN 0.728 nan 8.230 nan 0.000 0.468 234 W N 1.525 122.988 121.300 0.272 0.000 2.374 234 W HA -0.163 4.497 4.660 -0.001 0.000 0.288 234 W C 2.245 178.718 176.519 -0.075 0.000 1.218 234 W CA 1.653 58.996 57.345 -0.003 0.000 1.245 234 W CB -0.259 29.134 29.460 -0.111 0.000 1.126 234 W HN 0.355 nan 8.180 nan 0.000 0.545 235 S N 0.681 116.368 115.700 -0.022 0.000 2.338 235 S HA -0.200 4.270 4.470 -0.001 0.000 0.218 235 S C 1.309 175.865 174.600 -0.072 0.000 1.032 235 S CA 1.507 59.678 58.200 -0.049 0.000 0.999 235 S CB -0.627 62.520 63.200 -0.088 0.000 0.905 235 S HN 0.306 nan 8.310 nan 0.000 0.439 236 E N -0.307 119.890 120.200 -0.004 0.000 2.472 236 E HA -0.071 4.279 4.350 -0.001 0.000 0.200 236 E C 1.351 177.965 176.600 0.024 0.000 1.046 236 E CA 0.470 56.877 56.400 0.011 0.000 0.871 236 E CB -0.058 29.670 29.700 0.046 0.000 0.806 236 E HN 0.494 nan 8.360 nan 0.000 0.533 237 F N 0.770 120.614 119.950 -0.178 0.000 2.298 237 F HA -0.075 4.451 4.527 -0.001 0.000 0.282 237 F C 2.562 178.129 175.800 -0.389 0.000 1.045 237 F CA 1.539 59.389 58.000 -0.249 0.000 1.280 237 F CB -0.522 38.337 39.000 -0.235 0.000 1.114 237 F HN -0.090 nan 8.300 nan 0.000 0.546 238 T N -1.257 112.934 114.554 -0.605 0.000 2.946 238 T HA -0.230 4.120 4.350 -0.001 0.000 0.271 238 T C 1.793 176.226 174.700 -0.445 0.000 1.104 238 T CA 1.611 63.288 62.100 -0.706 0.000 1.114 238 T CB -0.539 67.839 68.868 -0.818 0.000 0.867 238 T HN 0.550 nan 8.240 nan 0.000 0.513 239 Q N 1.722 121.328 119.800 -0.324 0.000 2.165 239 Q HA -0.011 4.329 4.340 -0.001 0.000 0.197 239 Q C 2.245 178.116 176.000 -0.214 0.000 0.952 239 Q CA 0.964 56.644 55.803 -0.205 0.000 0.848 239 Q CB -0.014 28.650 28.738 -0.122 0.000 0.931 239 Q HN 0.787 nan 8.270 nan 0.000 0.470 240 K N -0.543 119.706 120.400 -0.253 0.000 2.426 240 K HA 0.111 4.431 4.320 -0.001 0.000 0.193 240 K C -0.234 176.183 176.600 -0.306 0.000 1.028 240 K CA 0.418 56.572 56.287 -0.220 0.000 1.047 240 K CB 0.393 32.801 32.500 -0.153 0.000 0.821 240 K HN -0.135 nan 8.250 nan 0.000 0.513 241 T N 2.419 116.686 114.554 -0.479 0.000 2.832 241 T HA 0.159 4.508 4.350 -0.001 0.000 0.313 241 T C 0.352 174.835 174.700 -0.362 0.000 1.035 241 T CA -0.708 61.072 62.100 -0.532 0.000 0.950 241 T CB 1.504 69.783 68.868 -0.982 0.000 0.984 241 T HN 0.093 nan 8.240 nan 0.000 0.486 242 Q N 1.993 121.647 119.800 -0.242 0.000 2.137 242 Q HA 0.118 4.458 4.340 -0.001 0.000 0.198 242 Q C 1.485 177.397 176.000 -0.147 0.000 0.960 242 Q CA 0.464 56.166 55.803 -0.168 0.000 0.847 242 Q CB -0.303 28.365 28.738 -0.115 0.000 0.915 242 Q HN 0.753 nan 8.270 nan 0.000 0.448 243 G N 0.922 109.633 108.800 -0.148 0.000 2.621 243 G HA2 0.181 4.140 3.960 -0.001 0.000 0.271 243 G HA3 0.181 4.140 3.960 -0.001 0.000 0.271 243 G C -0.436 174.405 174.900 -0.099 0.000 1.236 243 G CA -0.468 44.574 45.100 -0.096 0.000 0.958 243 G HN 0.141 nan 8.290 nan 0.000 0.512 244 Q N -0.561 119.217 119.800 -0.036 0.000 2.274 244 Q HA 0.145 4.485 4.340 -0.001 0.000 0.280 244 Q C 0.047 176.020 176.000 -0.046 0.000 1.047 244 Q CA 0.324 56.091 55.803 -0.059 0.000 0.907 244 Q CB 0.113 28.827 28.738 -0.041 0.000 1.171 244 Q HN 0.316 nan 8.270 nan 0.000 0.381 245 I N 5.126 125.630 120.570 -0.110 0.000 2.529 245 I HA 0.092 4.261 4.170 -0.001 0.000 0.284 245 I C -0.493 175.561 176.117 -0.105 0.000 1.082 245 I CA -0.285 61.001 61.300 -0.024 0.000 1.406 245 I CB 0.307 38.313 38.000 0.010 0.000 1.405 245 I HN 0.648 nan 8.210 nan 0.000 0.548 246 Y N 3.582 123.919 120.300 0.061 0.000 2.393 246 Y HA 0.714 5.264 4.550 -0.001 0.000 0.341 246 Y C 0.549 176.488 175.900 0.065 0.000 0.988 246 Y CA -0.606 57.545 58.100 0.085 0.000 1.078 246 Y CB 2.267 40.794 38.460 0.112 0.000 1.203 246 Y HN 0.578 nan 8.280 nan 0.000 0.453 247 G N 2.683 111.611 108.800 0.214 0.000 2.742 247 G HA2 0.588 4.547 3.960 -0.001 0.000 0.296 247 G HA3 0.588 4.547 3.960 -0.001 0.000 0.296 247 G C -2.269 172.767 174.900 0.227 0.000 1.436 247 G CA -0.594 44.601 45.100 0.160 0.000 0.928 247 G HN 0.621 nan 8.290 nan 0.000 0.520 248 I N 0.371 121.098 120.570 0.262 0.000 2.646 248 I HA 0.680 4.849 4.170 -0.001 0.000 0.299 248 I C -0.924 175.385 176.117 0.319 0.000 1.036 248 I CA -1.189 60.256 61.300 0.241 0.000 1.074 248 I CB 2.242 40.386 38.000 0.240 0.000 1.258 248 I HN 0.255 nan 8.210 nan 0.000 0.430 249 K N 6.842 127.347 120.400 0.175 0.000 2.530 249 K HA 0.360 4.679 4.320 -0.001 0.000 0.230 249 K C -1.558 175.107 176.600 0.109 0.000 1.002 249 K CA -0.405 55.944 56.287 0.104 0.000 1.014 249 K CB 1.091 33.528 32.500 -0.105 0.000 1.286 249 K HN 0.452 nan 8.250 nan 0.000 0.480 250 V N 2.426 122.453 119.914 0.188 0.000 2.732 250 V HA 0.110 4.229 4.120 -0.001 0.000 0.297 250 V C 0.001 176.165 176.094 0.117 0.000 1.060 250 V CA -0.309 62.071 62.300 0.134 0.000 1.038 250 V CB 1.449 33.339 31.823 0.111 0.000 1.003 250 V HN 0.653 nan 8.190 nan 0.000 0.481 251 D N 3.224 123.660 120.400 0.061 0.000 2.505 251 D HA 0.350 4.989 4.640 -0.001 0.000 0.250 251 D C -0.509 175.792 176.300 0.001 0.000 1.164 251 D CA -0.580 53.445 54.000 0.042 0.000 0.870 251 D CB 0.840 41.656 40.800 0.025 0.000 1.160 251 D HN 0.221 nan 8.370 nan 0.000 0.549 252 I N 3.198 123.749 120.570 -0.033 0.000 2.598 252 I HA 0.094 4.264 4.170 -0.001 0.000 0.284 252 I C 1.016 177.117 176.117 -0.026 0.000 1.140 252 I CA 0.149 61.391 61.300 -0.097 0.000 1.420 252 I CB 0.136 37.980 38.000 -0.260 0.000 1.387 252 I HN 0.515 nan 8.210 nan 0.000 0.553 253 R N 5.849 126.350 120.500 0.002 0.000 2.234 253 R HA 0.044 4.383 4.340 -0.001 0.000 0.324 253 R C -0.172 176.158 176.300 0.049 0.000 1.054 253 R CA -0.254 55.858 56.100 0.021 0.000 0.912 253 R CB 0.257 30.572 30.300 0.025 0.000 1.030 253 R HN 0.665 nan 8.270 nan 0.000 0.455 254 D N 3.426 123.852 120.400 0.043 0.000 2.803 254 D HA -0.216 4.424 4.640 -0.001 0.000 0.233 254 D C 0.615 176.989 176.300 0.123 0.000 1.182 254 D CA 0.964 55.011 54.000 0.078 0.000 0.726 254 D CB -0.636 40.226 40.800 0.102 0.000 0.987 254 D HN 0.718 nan 8.370 nan 0.000 0.412 255 A N 0.961 123.868 122.820 0.145 0.000 1.948 255 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 255 A C 1.775 179.456 177.584 0.161 0.000 1.177 255 A CA 1.728 53.862 52.037 0.161 0.000 0.636 255 A CB -0.540 18.556 19.000 0.160 0.000 0.815 255 A HN 0.543 nan 8.150 nan 0.000 0.449 256 Y N -0.208 120.079 120.300 -0.022 0.000 2.133 256 Y HA -0.014 4.535 4.550 -0.001 0.000 0.287 256 Y C 2.864 178.704 175.900 -0.100 0.000 1.134 256 Y CA 0.911 58.977 58.100 -0.056 0.000 1.133 256 Y CB -1.175 37.261 38.460 -0.040 0.000 0.987 256 Y HN 0.291 nan 8.280 nan 0.000 0.502 257 G N -0.643 108.230 108.800 0.123 0.000 2.422 257 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 257 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 257 G C 0.909 175.494 174.900 -0.525 0.000 1.146 257 G CA 0.556 45.609 45.100 -0.079 0.000 0.769 257 G HN 0.400 nan 8.290 nan 0.000 0.547 258 N N 0.485 119.061 118.700 -0.208 0.000 3.091 258 N HA 0.280 5.020 4.740 -0.001 0.000 0.301 258 N C -1.143 174.253 175.510 -0.191 0.000 1.325 258 N CA -0.424 52.515 53.050 -0.185 0.000 1.143 258 N CB 0.648 39.152 38.487 0.029 0.000 1.450 258 N HN -0.018 nan 8.380 nan 0.000 0.542 259 V N 1.580 121.268 119.914 -0.376 0.000 2.409 259 V HA 0.163 4.283 4.120 -0.001 0.000 0.291 259 V C 0.121 175.923 176.094 -0.487 0.000 1.020 259 V CA -0.906 61.018 62.300 -0.627 0.000 0.848 259 V CB 1.690 33.051 31.823 -0.770 0.000 0.990 259 V HN 0.216 nan 8.190 nan 0.000 0.430 260 K N 5.280 125.469 120.400 -0.353 0.000 2.351 260 K HA 0.180 4.499 4.320 -0.001 0.000 0.287 260 K C 0.911 177.423 176.600 -0.147 0.000 1.068 260 K CA -0.247 55.961 56.287 -0.131 0.000 0.998 260 K CB 0.434 32.978 32.500 0.073 0.000 0.968 260 K HN 0.478 nan 8.250 nan 0.000 0.464 261 I N 4.632 125.105 120.570 -0.161 0.000 2.099 261 I HA -0.185 3.985 4.170 -0.001 0.000 0.239 261 I C -0.781 175.295 176.117 -0.067 0.000 1.066 261 I CA 1.300 62.517 61.300 -0.138 0.000 1.324 261 I CB -1.912 36.008 38.000 -0.134 0.000 1.037 261 I HN 0.425 nan 8.210 nan 0.000 0.401 262 P HA -0.109 nan 4.420 nan 0.000 0.218 262 P C 2.074 179.384 177.300 0.016 0.000 1.146 262 P CA 1.084 64.178 63.100 -0.011 0.000 0.813 262 P CB 0.003 31.701 31.700 -0.003 0.000 0.778 263 V N -0.956 118.992 119.914 0.057 0.000 2.407 263 V HA -0.141 3.978 4.120 -0.001 0.000 0.245 263 V C 2.300 178.454 176.094 0.100 0.000 1.041 263 V CA 1.103 63.475 62.300 0.121 0.000 1.040 263 V CB -1.160 30.818 31.823 0.259 0.000 0.671 263 V HN 0.048 nan 8.190 nan 0.000 0.455 264 L N 0.153 121.444 121.223 0.112 0.000 2.083 264 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 264 L C 2.366 179.219 176.870 -0.029 0.000 1.083 264 L CA 1.987 56.871 54.840 0.072 0.000 0.752 264 L CB -0.753 41.308 42.059 0.003 0.000 0.899 264 L HN 0.363 nan 8.230 nan 0.000 0.433 265 C N -0.362 118.919 119.300 -0.032 0.000 2.432 265 C HA -0.118 4.341 4.460 -0.001 0.000 0.277 265 C C 2.651 177.616 174.990 -0.042 0.000 1.249 265 C CA 0.453 59.450 59.018 -0.036 0.000 1.725 265 C CB -0.973 26.751 27.740 -0.027 0.000 2.028 265 C HN 0.464 nan 8.230 nan 0.000 0.477 266 K N 0.736 121.113 120.400 -0.037 0.000 2.113 266 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 266 K C 1.917 178.454 176.600 -0.104 0.000 1.047 266 K CA 1.143 57.401 56.287 -0.049 0.000 0.928 266 K CB -0.729 31.756 32.500 -0.025 0.000 0.716 266 K HN 0.561 nan 8.250 nan 0.000 0.446 267 L N 0.768 121.889 121.223 -0.169 0.000 2.044 267 L HA -0.118 4.221 4.340 -0.001 0.000 0.205 267 L C 2.326 179.104 176.870 -0.152 0.000 1.075 267 L CA 0.922 55.597 54.840 -0.276 0.000 0.747 267 L CB -0.173 41.623 42.059 -0.437 0.000 0.903 267 L HN 0.074 nan 8.230 nan 0.000 0.435 268 I N -0.267 120.239 120.570 -0.106 0.000 2.194 268 I HA -0.355 3.814 4.170 -0.001 0.000 0.246 268 I C 2.590 178.681 176.117 -0.043 0.000 1.093 268 I CA 1.206 62.468 61.300 -0.064 0.000 1.355 268 I CB -0.365 37.608 38.000 -0.045 0.000 1.046 268 I HN 0.429 nan 8.210 nan 0.000 0.413 269 Q N 0.098 119.874 119.800 -0.041 0.000 2.167 269 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 269 Q C 2.384 178.363 176.000 -0.034 0.000 0.970 269 Q CA 1.409 57.196 55.803 -0.027 0.000 0.855 269 Q CB -0.327 28.399 28.738 -0.020 0.000 0.911 269 Q HN 0.462 nan 8.270 nan 0.000 0.438 270 S N 0.694 116.362 115.700 -0.052 0.000 2.453 270 S HA 0.022 4.491 4.470 -0.001 0.000 0.231 270 S C 1.078 175.652 174.600 -0.044 0.000 1.005 270 S CA 0.018 58.188 58.200 -0.051 0.000 0.949 270 S CB -0.112 63.043 63.200 -0.074 0.000 0.774 270 S HN 0.299 nan 8.310 nan 0.000 0.510 271 I N 3.960 124.507 120.570 -0.038 0.000 2.752 271 I HA 0.017 4.186 4.170 -0.001 0.000 0.289 271 I C -1.799 174.275 176.117 -0.071 0.000 1.197 271 I CA -1.588 59.691 61.300 -0.036 0.000 1.432 271 I CB -0.012 37.976 38.000 -0.021 0.000 1.359 271 I HN 0.054 nan 8.210 nan 0.000 0.571 272 P HA -0.077 nan 4.420 nan 0.000 0.270 272 P C 0.909 178.096 177.300 -0.188 0.000 1.216 272 P CA -0.010 62.979 63.100 -0.185 0.000 0.788 272 P CB 0.128 31.622 31.700 -0.343 0.000 0.883 273 T N -0.781 113.701 114.554 -0.121 0.000 2.597 273 T HA -0.247 4.102 4.350 -0.001 0.000 0.267 273 T C 1.244 175.948 174.700 0.007 0.000 1.053 273 T CA 1.842 63.934 62.100 -0.014 0.000 1.165 273 T CB -1.720 67.195 68.868 0.078 0.000 0.863 273 T HN 0.724 nan 8.240 nan 0.000 0.427 274 H N 0.733 119.817 119.070 0.024 0.000 2.174 274 H HA 0.555 5.110 4.556 -0.001 0.000 0.336 274 H C 1.485 176.834 175.328 0.035 0.000 1.810 274 H CA -0.470 55.595 56.048 0.028 0.000 1.416 274 H CB -0.064 29.714 29.762 0.027 0.000 1.688 274 H HN 0.117 nan 8.280 nan 0.000 0.576 275 L N -3.416 117.886 121.223 0.133 0.000 4.252 275 L HA -0.360 3.979 4.340 -0.001 0.000 0.370 275 L C 0.733 177.633 176.870 0.050 0.000 0.743 275 L CA 1.662 56.544 54.840 0.069 0.000 2.767 275 L CB -1.491 40.562 42.059 -0.010 0.000 0.809 275 L HN 0.648 nan 8.230 nan 0.000 0.696 276 L N -1.928 119.310 121.223 0.025 0.000 2.740 276 L HA 0.510 4.849 4.340 -0.001 0.000 0.217 276 L C 0.009 176.907 176.870 0.047 0.000 1.869 276 L CA 0.005 54.866 54.840 0.035 0.000 2.863 276 L CB 0.935 43.005 42.059 0.018 0.000 2.720 276 L HN 0.194 nan 8.230 nan 0.000 0.700 277 D N -2.780 117.645 120.400 0.041 0.000 3.376 277 D HA 0.258 4.898 4.640 -0.001 0.000 0.344 277 D C -0.595 175.729 176.300 0.039 0.000 1.428 277 D CA -0.244 53.783 54.000 0.046 0.000 0.949 277 D CB 1.215 42.047 40.800 0.054 0.000 1.451 277 D HN 0.175 nan 8.370 nan 0.000 0.578 278 S N -0.850 114.874 115.700 0.040 0.000 2.666 278 S HA 0.125 4.594 4.470 -0.001 0.000 0.239 278 S C 0.932 175.561 174.600 0.048 0.000 1.031 278 S CA -0.304 57.918 58.200 0.038 0.000 1.015 278 S CB 0.547 63.764 63.200 0.029 0.000 0.981 278 S HN 0.429 nan 8.310 nan 0.000 0.547 279 E N 2.135 122.369 120.200 0.056 0.000 2.250 279 E HA -0.095 4.254 4.350 -0.001 0.000 0.192 279 E C 1.593 178.272 176.600 0.132 0.000 0.986 279 E CA 0.768 57.212 56.400 0.073 0.000 0.849 279 E CB 0.083 29.809 29.700 0.043 0.000 0.797 279 E HN 0.401 nan 8.360 nan 0.000 0.482 280 K N 1.394 121.868 120.400 0.123 0.000 2.281 280 K HA -0.201 4.119 4.320 -0.001 0.000 0.203 280 K C 1.888 178.560 176.600 0.120 0.000 1.046 280 K CA 1.461 57.835 56.287 0.144 0.000 0.938 280 K CB -0.257 32.297 32.500 0.091 0.000 0.737 280 K HN -0.049 nan 8.250 nan 0.000 0.458 281 K N 0.533 120.987 120.400 0.090 0.000 2.127 281 K HA -0.201 4.119 4.320 -0.001 0.000 0.208 281 K C 0.381 177.028 176.600 0.079 0.000 1.047 281 K CA 1.850 58.176 56.287 0.067 0.000 0.927 281 K CB -0.091 32.441 32.500 0.053 0.000 0.716 281 K HN 0.321 nan 8.250 nan 0.000 0.450 282 N N -1.094 117.678 118.700 0.119 0.000 2.628 282 N HA 0.131 4.871 4.740 -0.001 0.000 0.299 282 N C -0.819 174.821 175.510 0.217 0.000 1.834 282 N CA -0.241 52.885 53.050 0.127 0.000 0.871 282 N CB 0.368 38.917 38.487 0.103 0.000 1.377 282 N HN 0.102 nan 8.380 nan 0.000 0.493 283 F N -0.108 119.875 119.950 0.055 0.000 2.423 283 F HA 0.433 4.960 4.527 -0.001 0.000 0.269 283 F C 1.275 177.118 175.800 0.071 0.000 0.880 283 F CA 0.199 58.237 58.000 0.064 0.000 1.134 283 F CB 0.019 39.057 39.000 0.064 0.000 1.143 283 F HN 0.016 nan 8.300 nan 0.000 0.802 284 I N 0.248 120.854 120.570 0.060 0.000 2.493 284 I HA -0.152 4.017 4.170 -0.001 0.000 0.254 284 I C 1.699 177.787 176.117 -0.048 0.000 1.160 284 I CA 0.933 62.209 61.300 -0.040 0.000 1.445 284 I CB -0.697 37.320 38.000 0.029 0.000 1.086 284 I HN 0.040 nan 8.210 nan 0.000 0.433 285 V N 0.289 120.202 119.914 -0.002 0.000 3.052 285 V HA -0.121 3.998 4.120 -0.001 0.000 0.254 285 V C 2.054 178.141 176.094 -0.011 0.000 1.100 285 V CA 1.371 63.666 62.300 -0.009 0.000 1.112 285 V CB -0.404 31.428 31.823 0.015 0.000 0.738 285 V HN 0.452 nan 8.190 nan 0.000 0.469 286 D N -0.195 120.204 120.400 -0.002 0.000 2.154 286 D HA -0.168 4.471 4.640 -0.001 0.000 0.211 286 D C 1.981 178.278 176.300 -0.004 0.000 0.977 286 D CA 1.066 55.074 54.000 0.014 0.000 0.869 286 D CB -0.014 40.822 40.800 0.060 0.000 1.022 286 D HN 0.536 nan 8.370 nan 0.000 0.461 287 H N 0.141 119.087 119.070 -0.207 0.000 2.457 287 H HA -0.094 4.461 4.556 -0.001 0.000 0.297 287 H C 2.274 177.483 175.328 -0.198 0.000 1.092 287 H CA 0.273 56.187 56.048 -0.223 0.000 1.309 287 H CB 0.298 29.870 29.762 -0.317 0.000 1.382 287 H HN 0.159 nan 8.280 nan 0.000 0.535 288 I N 0.694 121.193 120.570 -0.120 0.000 2.315 288 I HA -0.197 3.973 4.170 -0.001 0.000 0.248 288 I C 2.210 178.238 176.117 -0.148 0.000 1.117 288 I CA 1.536 62.740 61.300 -0.160 0.000 1.404 288 I CB -0.439 37.484 38.000 -0.129 0.000 1.071 288 I HN 0.310 nan 8.210 nan 0.000 0.419 289 S N -0.522 115.108 115.700 -0.118 0.000 2.492 289 S HA 0.147 4.616 4.470 -0.001 0.000 0.218 289 S C 0.780 175.281 174.600 -0.164 0.000 1.016 289 S CA -0.196 57.937 58.200 -0.111 0.000 0.916 289 S CB 0.044 63.208 63.200 -0.061 0.000 0.791 289 S HN 0.344 nan 8.310 nan 0.000 0.513 290 N N 2.343 120.913 118.700 -0.216 0.000 2.914 290 N HA 0.276 5.016 4.740 -0.001 0.000 0.304 290 N C -1.297 173.745 175.510 -0.781 0.000 1.727 290 N CA -0.008 52.752 53.050 -0.485 0.000 0.986 290 N CB 0.980 39.393 38.487 -0.125 0.000 1.297 290 N HN 0.494 nan 8.380 nan 0.000 0.490 291 Q N 0.732 120.140 119.800 -0.652 0.000 2.377 291 Q HA 0.343 4.682 4.340 -0.001 0.000 0.249 291 Q C -0.909 174.828 176.000 -0.439 0.000 1.005 291 Q CA -0.206 55.326 55.803 -0.452 0.000 0.912 291 Q CB 0.460 29.058 28.738 -0.234 0.000 1.223 291 Q HN 0.217 nan 8.270 nan 0.000 0.459 292 F N 1.667 121.688 119.950 0.118 0.000 2.450 292 F HA 0.634 5.160 4.527 -0.001 0.000 0.332 292 F C 0.207 176.088 175.800 0.136 0.000 1.093 292 F CA -1.147 56.938 58.000 0.143 0.000 1.003 292 F CB 1.161 40.235 39.000 0.124 0.000 1.151 292 F HN 0.172 nan 8.300 nan 0.000 0.474 293 V N -0.715 119.425 119.914 0.376 0.000 3.078 293 V HA 0.983 5.103 4.120 -0.001 0.000 0.311 293 V C -0.967 175.347 176.094 0.367 0.000 1.138 293 V CA -1.383 61.097 62.300 0.300 0.000 1.007 293 V CB 1.394 33.362 31.823 0.241 0.000 1.045 293 V HN 1.050 nan 8.190 nan 0.000 0.432 294 A N 1.927 124.951 122.820 0.340 0.000 2.303 294 A HA 0.863 5.183 4.320 -0.001 0.000 0.320 294 A C -0.578 177.246 177.584 0.399 0.000 1.192 294 A CA -0.424 51.826 52.037 0.354 0.000 0.821 294 A CB 1.154 20.320 19.000 0.277 0.000 1.188 294 A HN 1.043 nan 8.150 nan 0.000 0.492 295 F N 2.175 122.289 119.950 0.273 0.000 2.446 295 F HA 0.405 4.931 4.527 -0.001 0.000 0.234 295 F C 0.843 176.678 175.800 0.058 0.000 1.067 295 F CA 0.525 58.610 58.000 0.142 0.000 0.986 295 F CB 0.284 39.339 39.000 0.091 0.000 1.145 295 F HN 0.466 nan 8.300 nan 0.000 0.661 296 R N 0.962 121.505 120.500 0.072 0.000 2.396 296 R HA 0.365 4.705 4.340 -0.001 0.000 0.292 296 R C -0.173 176.156 176.300 0.048 0.000 1.240 296 R CA -0.373 55.667 56.100 -0.099 0.000 1.270 296 R CB 0.568 30.737 30.300 -0.219 0.000 1.108 296 R HN 0.336 nan 8.270 nan 0.000 0.573 297 R N 0.562 121.084 120.500 0.037 0.000 3.932 297 R HA -0.255 4.085 4.340 -0.001 0.000 0.318 297 R C -0.527 175.813 176.300 0.068 0.000 1.219 297 R CA 1.386 57.512 56.100 0.044 0.000 0.889 297 R CB -0.921 29.390 30.300 0.019 0.000 1.309 297 R HN 0.448 nan 8.270 nan 0.000 0.537 298 K N 0.079 120.554 120.400 0.125 0.000 2.477 298 K HA 0.556 4.875 4.320 -0.001 0.000 0.255 298 K C -0.502 176.124 176.600 0.043 0.000 0.952 298 K CA -0.842 55.468 56.287 0.038 0.000 0.826 298 K CB 1.962 34.466 32.500 0.007 0.000 1.331 298 K HN -0.076 nan 8.250 nan 0.000 0.437 299 I N 2.172 122.659 120.570 -0.138 0.000 2.441 299 I HA 0.394 4.563 4.170 -0.001 0.000 0.295 299 I C -1.026 174.967 176.117 -0.207 0.000 0.994 299 I CA -0.768 60.528 61.300 -0.007 0.000 1.144 299 I CB 0.880 38.903 38.000 0.039 0.000 1.314 299 I HN 0.456 nan 8.210 nan 0.000 0.445 300 Y N 3.395 123.848 120.300 0.255 0.000 2.602 300 Y HA 0.505 5.054 4.550 -0.001 0.000 0.342 300 Y C -0.429 175.661 175.900 0.316 0.000 1.029 300 Y CA -1.096 57.158 58.100 0.256 0.000 1.080 300 Y CB 1.619 40.229 38.460 0.251 0.000 1.284 300 Y HN 0.292 nan 8.280 nan 0.000 0.485 301 K N 1.528 122.192 120.400 0.440 0.000 2.293 301 K HA 0.131 4.450 4.320 -0.001 0.000 0.267 301 K C -1.292 175.468 176.600 0.267 0.000 1.010 301 K CA -0.518 55.979 56.287 0.351 0.000 0.875 301 K CB 1.397 34.073 32.500 0.294 0.000 1.106 301 K HN 0.635 nan 8.250 nan 0.000 0.450 302 W N 6.239 127.559 121.300 0.034 0.000 2.422 302 W HA 0.033 4.692 4.660 -0.001 0.000 0.349 302 W C 0.146 176.623 176.519 -0.069 0.000 1.062 302 W CA -0.172 57.170 57.345 -0.006 0.000 1.497 302 W CB 0.382 29.827 29.460 -0.025 0.000 1.407 302 W HN 0.717 nan 8.180 nan 0.000 0.393 303 N N 2.235 120.765 118.700 -0.284 0.000 2.325 303 N HA -0.121 4.618 4.740 -0.001 0.000 0.182 303 N C 0.287 175.586 175.510 -0.352 0.000 1.088 303 N CA 0.192 53.101 53.050 -0.236 0.000 0.879 303 N CB -0.618 37.780 38.487 -0.148 0.000 0.983 303 N HN 0.404 nan 8.380 nan 0.000 0.471 304 H N 1.310 119.892 119.070 -0.814 0.000 3.356 304 H HA 0.430 4.986 4.556 -0.001 0.000 0.260 304 H C 1.223 176.308 175.328 -0.406 0.000 1.570 304 H CA 0.772 56.330 56.048 -0.818 0.000 1.547 304 H CB -0.870 27.959 29.762 -1.555 0.000 1.774 304 H HN 0.477 nan 8.280 nan 0.000 0.542 305 G N 2.681 111.196 108.800 -0.475 0.000 2.633 305 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.263 305 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.263 305 G C -0.243 174.588 174.900 -0.114 0.000 1.310 305 G CA -0.197 44.698 45.100 -0.341 0.000 0.914 305 G HN 0.690 nan 8.290 nan 0.000 0.569 306 L N -0.197 120.949 121.223 -0.127 0.000 2.485 306 L HA 0.321 4.661 4.340 -0.001 0.000 0.275 306 L C 1.104 178.027 176.870 0.087 0.000 1.207 306 L CA -0.293 54.508 54.840 -0.066 0.000 0.855 306 L CB 0.634 42.591 42.059 -0.170 0.000 1.114 306 L HN 0.526 nan 8.230 nan 0.000 0.485 307 L N 4.019 125.238 121.223 -0.007 0.000 2.265 307 L HA 0.226 4.566 4.340 -0.001 0.000 0.288 307 L C 0.232 177.034 176.870 -0.113 0.000 1.058 307 L CA -0.261 54.467 54.840 -0.186 0.000 0.809 307 L CB 1.219 43.045 42.059 -0.387 0.000 1.179 307 L HN 0.621 nan 8.230 nan 0.000 0.429 308 Q N 3.235 122.972 119.800 -0.105 0.000 2.311 308 Q HA 0.299 4.639 4.340 -0.001 0.000 0.272 308 Q C 0.857 176.758 176.000 -0.165 0.000 1.012 308 Q CA 1.138 56.870 55.803 -0.117 0.000 0.891 308 Q CB 0.722 29.280 28.738 -0.301 0.000 1.201 308 Q HN 0.936 nan 8.270 nan 0.000 0.391 309 G N 3.468 112.202 108.800 -0.110 0.000 2.278 309 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.210 309 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.210 309 G C -0.207 174.623 174.900 -0.116 0.000 1.000 309 G CA -0.032 45.003 45.100 -0.107 0.000 0.635 309 G HN 0.746 nan 8.290 nan 0.000 0.495 310 D N 1.935 122.247 120.400 -0.147 0.000 2.390 310 D HA 0.462 5.102 4.640 -0.001 0.000 0.249 310 D C -0.165 176.028 176.300 -0.178 0.000 1.144 310 D CA -1.108 52.763 54.000 -0.216 0.000 0.880 310 D CB 1.272 41.889 40.800 -0.304 0.000 1.182 310 D HN 0.100 nan 8.370 nan 0.000 0.451 311 P HA -0.074 nan 4.420 nan 0.000 0.236 311 P C 0.830 178.055 177.300 -0.125 0.000 1.172 311 P CA 0.752 63.742 63.100 -0.183 0.000 0.759 311 P CB 0.250 31.777 31.700 -0.287 0.000 0.843 312 L N -1.489 119.639 121.223 -0.159 0.000 2.537 312 L HA 0.088 4.427 4.340 -0.001 0.000 0.224 312 L C 2.391 179.188 176.870 -0.122 0.000 1.065 312 L CA 0.372 55.155 54.840 -0.095 0.000 0.860 312 L CB -0.562 41.457 42.059 -0.067 0.000 1.086 312 L HN -0.145 nan 8.230 nan 0.000 0.482 313 S N 0.679 116.306 115.700 -0.121 0.000 2.402 313 S HA -0.176 4.294 4.470 -0.001 0.000 0.233 313 S C 1.999 176.481 174.600 -0.197 0.000 1.030 313 S CA 1.485 59.601 58.200 -0.139 0.000 1.003 313 S CB -0.547 62.663 63.200 0.017 0.000 0.813 313 S HN 0.612 nan 8.310 nan 0.000 0.477 314 G N 1.279 110.069 108.800 -0.017 0.000 2.453 314 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.215 314 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.215 314 G C 1.893 176.732 174.900 -0.102 0.000 1.201 314 G CA 1.248 46.377 45.100 0.048 0.000 0.784 314 G HN 0.726 nan 8.290 nan 0.000 0.545 315 C N -0.014 119.144 119.300 -0.237 0.000 2.440 315 C HA 0.262 4.721 4.460 -0.001 0.000 0.278 315 C C 2.759 177.491 174.990 -0.431 0.000 1.295 315 C CA 0.339 58.961 59.018 -0.661 0.000 1.738 315 C CB -1.334 25.748 27.740 -1.096 0.000 1.987 315 C HN 0.297 nan 8.230 nan 0.000 0.492 316 L N 0.528 121.568 121.223 -0.305 0.000 2.083 316 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 316 L C 3.101 179.836 176.870 -0.225 0.000 1.083 316 L CA 1.829 56.524 54.840 -0.241 0.000 0.752 316 L CB -0.672 41.263 42.059 -0.206 0.000 0.899 316 L HN 0.633 nan 8.230 nan 0.000 0.433 317 C N 0.276 119.384 119.300 -0.320 0.000 2.453 317 C HA -0.176 4.283 4.460 -0.001 0.000 0.277 317 C C 2.800 177.714 174.990 -0.127 0.000 1.262 317 C CA 1.324 60.147 59.018 -0.325 0.000 1.718 317 C CB -0.387 26.896 27.740 -0.761 0.000 2.031 317 C HN 0.573 nan 8.230 nan 0.000 0.480 318 E N 0.515 120.628 120.200 -0.144 0.000 2.118 318 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 318 E C 2.032 178.576 176.600 -0.094 0.000 0.992 318 E CA 1.254 57.614 56.400 -0.066 0.000 0.804 318 E CB -0.705 28.980 29.700 -0.026 0.000 0.741 318 E HN 0.635 nan 8.360 nan 0.000 0.458 319 L N -0.126 120.996 121.223 -0.169 0.000 1.994 319 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 319 L C 2.191 178.964 176.870 -0.162 0.000 1.071 319 L CA 2.275 56.969 54.840 -0.243 0.000 0.745 319 L CB -0.983 40.929 42.059 -0.245 0.000 0.892 319 L HN 0.334 nan 8.230 nan 0.000 0.431 320 Y N 0.270 120.487 120.300 -0.139 0.000 2.165 320 Y HA -0.296 4.253 4.550 -0.001 0.000 0.286 320 Y C 2.688 178.666 175.900 0.130 0.000 1.155 320 Y CA 1.916 60.017 58.100 0.003 0.000 1.164 320 Y CB -0.057 38.391 38.460 -0.019 0.000 0.978 320 Y HN 0.155 nan 8.280 nan 0.000 0.513 321 M N -0.016 119.695 119.600 0.185 0.000 2.067 321 M HA -0.182 4.297 4.480 -0.001 0.000 0.260 321 M C 2.508 178.899 176.300 0.151 0.000 1.069 321 M CA 1.760 57.188 55.300 0.214 0.000 1.117 321 M CB -1.732 30.977 32.600 0.181 0.000 1.334 321 M HN 0.444 nan 8.290 nan 0.000 0.407 322 A N -0.499 122.355 122.820 0.058 0.000 2.076 322 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 322 A C 2.009 179.716 177.584 0.205 0.000 1.160 322 A CA 1.167 53.251 52.037 0.079 0.000 0.653 322 A CB -0.948 18.023 19.000 -0.048 0.000 0.801 322 A HN 0.439 nan 8.150 nan 0.000 0.455 323 F N 0.282 120.184 119.950 -0.080 0.000 2.128 323 F HA -0.087 4.439 4.527 -0.001 0.000 0.295 323 F C 2.240 178.040 175.800 -0.001 0.000 1.100 323 F CA 1.461 59.467 58.000 0.011 0.000 1.260 323 F CB -0.321 38.586 39.000 -0.155 0.000 1.009 323 F HN 0.102 nan 8.300 nan 0.000 0.476 324 M N 0.003 119.522 119.600 -0.134 0.000 2.108 324 M HA -0.232 4.248 4.480 -0.001 0.000 0.261 324 M C 1.883 178.311 176.300 0.213 0.000 1.066 324 M CA 1.584 56.835 55.300 -0.082 0.000 1.107 324 M CB -1.367 31.221 32.600 -0.020 0.000 1.356 324 M HN 0.179 nan 8.290 nan 0.000 0.406 325 D N 0.207 120.814 120.400 0.345 0.000 2.104 325 D HA -0.143 4.497 4.640 -0.001 0.000 0.194 325 D C 2.080 178.542 176.300 0.271 0.000 0.994 325 D CA 1.167 55.446 54.000 0.465 0.000 0.830 325 D CB -0.134 40.855 40.800 0.316 0.000 0.959 325 D HN 0.396 nan 8.370 nan 0.000 0.452 326 R N 0.020 120.608 120.500 0.147 0.000 2.280 326 R HA -0.052 4.288 4.340 -0.001 0.000 0.207 326 R C 1.972 178.203 176.300 -0.115 0.000 1.043 326 R CA 0.126 56.260 56.100 0.057 0.000 1.006 326 R CB 0.022 30.394 30.300 0.120 0.000 0.885 326 R HN 0.135 nan 8.270 nan 0.000 0.467 327 L N -1.252 119.804 121.223 -0.277 0.000 2.168 327 L HA 0.035 4.375 4.340 -0.001 0.000 0.203 327 L C 1.083 177.525 176.870 -0.712 0.000 1.078 327 L CA 1.655 56.118 54.840 -0.627 0.000 0.780 327 L CB -0.008 41.436 42.059 -1.026 0.000 0.939 327 L HN -0.003 nan 8.230 nan 0.000 0.451 328 Y N -2.987 117.129 120.300 -0.306 0.000 2.740 328 Y HA 0.151 4.700 4.550 -0.001 0.000 0.257 328 Y C 1.683 177.359 175.900 -0.372 0.000 1.064 328 Y CA 0.110 57.929 58.100 -0.467 0.000 1.351 328 Y CB -0.480 37.471 38.460 -0.849 0.000 1.439 328 Y HN -0.148 nan 8.280 nan 0.000 0.488 329 F N -0.138 119.904 119.950 0.154 0.000 2.788 329 F HA -0.014 4.512 4.527 -0.001 0.000 0.300 329 F C 2.017 177.886 175.800 0.115 0.000 1.229 329 F CA 0.715 58.809 58.000 0.158 0.000 1.446 329 F CB -0.307 38.864 39.000 0.284 0.000 1.118 329 F HN -0.012 nan 8.300 nan 0.000 0.579 330 S N 0.066 115.859 115.700 0.155 0.000 2.650 330 S HA 0.048 4.517 4.470 -0.001 0.000 0.219 330 S C 1.151 175.785 174.600 0.057 0.000 0.960 330 S CA 0.227 58.481 58.200 0.091 0.000 0.925 330 S CB -0.356 62.856 63.200 0.020 0.000 0.775 330 S HN 0.363 nan 8.310 nan 0.000 0.525 331 N N 0.987 119.724 118.700 0.063 0.000 2.305 331 N HA 0.235 4.974 4.740 -0.001 0.000 0.248 331 N C -0.870 174.685 175.510 0.075 0.000 1.290 331 N CA -0.108 52.968 53.050 0.042 0.000 0.873 331 N CB 0.701 39.186 38.487 -0.003 0.000 1.261 331 N HN 0.333 nan 8.380 nan 0.000 0.504 332 L N 0.898 122.201 121.223 0.133 0.000 2.439 332 L HA 0.099 4.439 4.340 -0.001 0.000 0.269 332 L C 0.828 177.810 176.870 0.187 0.000 1.179 332 L CA -0.319 54.630 54.840 0.180 0.000 0.828 332 L CB 0.453 42.681 42.059 0.282 0.000 1.106 332 L HN -0.024 nan 8.230 nan 0.000 0.467 333 D N 2.904 123.443 120.400 0.231 0.000 2.659 333 D HA -0.118 4.522 4.640 -0.001 0.000 0.275 333 D C 0.116 176.517 176.300 0.169 0.000 1.407 333 D CA 0.669 54.794 54.000 0.207 0.000 1.033 333 D CB 0.184 41.155 40.800 0.285 0.000 1.139 333 D HN 0.258 nan 8.370 nan 0.000 0.565 334 K N 3.404 123.873 120.400 0.115 0.000 2.408 334 K HA 0.020 4.340 4.320 -0.001 0.000 0.231 334 K C -0.007 176.643 176.600 0.083 0.000 1.261 334 K CA 0.137 56.474 56.287 0.085 0.000 1.193 334 K CB 0.077 32.614 32.500 0.062 0.000 1.431 334 K HN 0.474 nan 8.250 nan 0.000 0.243 335 D N -1.614 118.847 120.400 0.102 0.000 3.220 335 D HA -0.025 4.615 4.640 -0.001 0.000 0.445 335 D C 0.311 176.719 176.300 0.180 0.000 0.966 335 D CA -0.197 53.874 54.000 0.118 0.000 0.984 335 D CB -0.617 40.248 40.800 0.108 0.000 1.740 335 D HN 0.185 nan 8.370 nan 0.000 0.291 336 A N 0.376 123.275 122.820 0.132 0.000 3.623 336 A HA 0.778 5.097 4.320 -0.001 0.000 0.157 336 A C -0.752 176.678 177.584 -0.256 0.000 1.850 336 A CA -0.413 51.653 52.037 0.049 0.000 1.186 336 A CB 0.389 19.297 19.000 -0.153 0.000 1.824 336 A HN 0.198 nan 8.150 nan 0.000 0.710 337 F N -0.466 118.891 119.950 -0.988 0.000 2.607 337 F HA 0.663 5.190 4.527 -0.001 0.000 0.322 337 F C -1.361 173.926 175.800 -0.855 0.000 1.176 337 F CA -0.679 56.681 58.000 -1.067 0.000 0.977 337 F CB 1.326 39.233 39.000 -1.821 0.000 1.242 337 F HN 0.376 nan 8.300 nan 0.000 0.465 338 I N 5.444 125.413 120.570 -1.001 0.000 2.828 338 I HA 0.579 4.748 4.170 -0.001 0.000 0.302 338 I C -1.199 174.485 176.117 -0.722 0.000 1.101 338 I CA -0.805 60.113 61.300 -0.636 0.000 1.031 338 I CB 2.399 40.291 38.000 -0.180 0.000 1.231 338 I HN 0.615 nan 8.210 nan 0.000 0.427 339 H N 3.714 122.467 119.070 -0.528 0.000 3.103 339 H HA 0.397 4.953 4.556 -0.001 0.000 0.303 339 H C -1.841 173.368 175.328 -0.199 0.000 1.114 339 H CA -0.795 55.061 56.048 -0.319 0.000 1.496 339 H CB 2.024 31.616 29.762 -0.283 0.000 2.089 339 H HN 0.862 nan 8.280 nan 0.000 0.491 340 R N 1.518 121.916 120.500 -0.170 0.000 2.867 340 R HA 0.739 5.078 4.340 -0.001 0.000 0.268 340 R C -0.541 175.766 176.300 0.013 0.000 1.014 340 R CA -0.265 55.719 56.100 -0.193 0.000 0.946 340 R CB 1.842 31.597 30.300 -0.907 0.000 1.208 340 R HN 0.598 nan 8.270 nan 0.000 0.477 341 T N -2.032 112.557 114.554 0.059 0.000 2.541 341 T HA 0.274 4.624 4.350 -0.001 0.000 0.222 341 T C 1.342 176.035 174.700 -0.010 0.000 0.819 341 T CA -0.084 62.047 62.100 0.051 0.000 1.203 341 T CB -0.118 68.790 68.868 0.066 0.000 1.640 341 T HN 0.197 nan 8.240 nan 0.000 0.507 342 V N 2.733 122.661 119.914 0.023 0.000 2.220 342 V HA -0.119 4.000 4.120 -0.001 0.000 0.250 342 V C 1.327 177.437 176.094 0.027 0.000 1.053 342 V CA 2.371 64.696 62.300 0.043 0.000 1.019 342 V CB -1.036 30.824 31.823 0.061 0.000 0.646 342 V HN 1.015 nan 8.190 nan 0.000 0.455 343 D N -1.462 118.953 120.400 0.025 0.000 2.837 343 D HA 0.246 4.885 4.640 -0.001 0.000 0.340 343 D C -0.798 175.522 176.300 0.033 0.000 1.451 343 D CA -0.241 53.764 54.000 0.007 0.000 0.798 343 D CB 0.438 41.254 40.800 0.025 0.000 1.169 343 D HN 0.363 nan 8.370 nan 0.000 0.449 344 D N 0.489 120.922 120.400 0.055 0.000 2.646 344 D HA 0.324 4.964 4.640 -0.001 0.000 0.245 344 D C -0.959 175.406 176.300 0.108 0.000 1.099 344 D CA -0.304 53.787 54.000 0.153 0.000 0.849 344 D CB 1.711 42.658 40.800 0.246 0.000 1.448 344 D HN -0.009 nan 8.370 nan 0.000 0.489 345 Y N 0.772 121.096 120.300 0.041 0.000 2.528 345 Y HA 0.574 5.124 4.550 -0.001 0.000 0.335 345 Y C -0.432 175.463 175.900 -0.010 0.000 1.093 345 Y CA -1.011 57.109 58.100 0.033 0.000 1.134 345 Y CB 1.634 40.163 38.460 0.116 0.000 1.253 345 Y HN 0.209 nan 8.280 nan 0.000 0.478 346 F N 4.251 124.078 119.950 -0.206 0.000 3.090 346 F HA 0.327 4.853 4.527 -0.001 0.000 0.381 346 F C -2.164 173.514 175.800 -0.204 0.000 1.231 346 F CA -1.772 56.007 58.000 -0.368 0.000 1.177 346 F CB 0.192 38.577 39.000 -1.026 0.000 1.598 346 F HN 0.292 nan 8.300 nan 0.000 0.589 347 F N 5.531 125.212 119.950 -0.449 0.000 2.427 347 F HA 0.676 5.203 4.527 -0.001 0.000 0.346 347 F C -0.739 174.776 175.800 -0.474 0.000 1.120 347 F CA -0.470 57.093 58.000 -0.727 0.000 1.033 347 F CB 0.675 38.711 39.000 -1.608 0.000 1.126 347 F HN 0.431 nan 8.300 nan 0.000 0.462 348 C N 3.045 121.697 119.300 -1.081 0.000 2.719 348 C HA 0.885 5.344 4.460 -0.001 0.000 0.327 348 C C -0.400 174.056 174.990 -0.889 0.000 1.238 348 C CA -0.699 57.824 59.018 -0.825 0.000 1.727 348 C CB 1.558 28.738 27.740 -0.933 0.000 2.256 348 C HN 0.856 nan 8.230 nan 0.000 0.489 349 S N 0.383 115.967 115.700 -0.192 0.000 2.580 349 S HA 0.455 4.925 4.470 -0.001 0.000 0.281 349 S C -2.480 172.233 174.600 0.188 0.000 1.129 349 S CA -0.486 57.767 58.200 0.088 0.000 0.862 349 S CB 1.750 65.004 63.200 0.091 0.000 1.090 349 S HN 0.551 nan 8.310 nan 0.000 0.451 350 P HA 0.035 nan 4.420 nan 0.000 0.229 350 P C -0.303 176.900 177.300 -0.161 0.000 1.160 350 P CA 0.739 63.757 63.100 -0.136 0.000 0.777 350 P CB -0.244 31.219 31.700 -0.394 0.000 0.814 351 H N 1.220 120.373 119.070 0.137 0.000 2.741 351 H HA 0.189 4.744 4.556 -0.001 0.000 0.282 351 H C -1.459 173.919 175.328 0.083 0.000 1.122 351 H CA -2.128 53.977 56.048 0.093 0.000 1.293 351 H CB 0.831 30.666 29.762 0.121 0.000 1.415 351 H HN 0.129 nan 8.280 nan 0.000 0.472 352 P HA -0.203 nan 4.420 nan 0.000 0.219 352 P C 1.373 178.748 177.300 0.124 0.000 1.146 352 P CA 1.243 64.237 63.100 -0.177 0.000 0.808 352 P CB 0.473 31.717 31.700 -0.760 0.000 0.779 353 H N 0.925 120.028 119.070 0.056 0.000 2.423 353 H HA -0.005 4.550 4.556 -0.001 0.000 0.297 353 H C 1.912 177.378 175.328 0.230 0.000 1.075 353 H CA 1.459 57.569 56.048 0.104 0.000 1.342 353 H CB -0.132 29.645 29.762 0.026 0.000 1.395 353 H HN -0.139 nan 8.280 nan 0.000 0.530 354 K N -0.058 120.474 120.400 0.221 0.000 2.097 354 K HA -0.059 4.261 4.320 -0.001 0.000 0.206 354 K C 2.210 178.996 176.600 0.310 0.000 1.049 354 K CA 1.156 57.582 56.287 0.232 0.000 0.933 354 K CB -0.338 32.409 32.500 0.411 0.000 0.717 354 K HN 0.242 nan 8.250 nan 0.000 0.442 355 V N 0.485 120.659 119.914 0.434 0.000 2.358 355 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 355 V C 2.223 178.522 176.094 0.342 0.000 1.047 355 V CA 1.529 64.115 62.300 0.475 0.000 1.035 355 V CB -0.774 31.308 31.823 0.432 0.000 0.658 355 V HN 0.201 nan 8.190 nan 0.000 0.452 356 Y N 1.537 121.932 120.300 0.159 0.000 2.181 356 Y HA -0.249 4.300 4.550 -0.001 0.000 0.288 356 Y C 2.353 178.261 175.900 0.014 0.000 1.146 356 Y CA 2.117 60.283 58.100 0.110 0.000 1.164 356 Y CB -0.220 38.311 38.460 0.118 0.000 0.982 356 Y HN 0.268 nan 8.280 nan 0.000 0.515 357 D N -0.234 120.185 120.400 0.030 0.000 2.117 357 D HA -0.196 4.443 4.640 -0.001 0.000 0.198 357 D C 1.968 178.182 176.300 -0.143 0.000 0.982 357 D CA 1.354 55.285 54.000 -0.115 0.000 0.828 357 D CB -0.743 39.962 40.800 -0.158 0.000 0.967 357 D HN 0.445 nan 8.370 nan 0.000 0.464 358 F N 1.963 121.748 119.950 -0.274 0.000 2.126 358 F HA -0.183 4.344 4.527 -0.001 0.000 0.299 358 F C 2.202 177.891 175.800 -0.185 0.000 1.096 358 F CA 1.637 59.425 58.000 -0.352 0.000 1.255 358 F CB -0.070 38.502 39.000 -0.714 0.000 0.997 358 F HN -0.087 nan 8.300 nan 0.000 0.479 359 E N 0.337 120.445 120.200 -0.153 0.000 2.153 359 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 359 E C 2.293 178.722 176.600 -0.286 0.000 0.988 359 E CA 1.232 57.507 56.400 -0.209 0.000 0.811 359 E CB -0.238 29.449 29.700 -0.022 0.000 0.746 359 E HN 0.558 nan 8.360 nan 0.000 0.466 360 L N 0.378 121.416 121.223 -0.308 0.000 2.017 360 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 360 L C 2.670 179.368 176.870 -0.286 0.000 1.073 360 L CA 0.684 55.353 54.840 -0.285 0.000 0.745 360 L CB -0.396 41.497 42.059 -0.275 0.000 0.894 360 L HN 0.267 nan 8.230 nan 0.000 0.432 361 L N -0.377 120.646 121.223 -0.333 0.000 2.046 361 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 361 L C 2.384 179.002 176.870 -0.420 0.000 1.077 361 L CA 1.622 56.224 54.840 -0.396 0.000 0.747 361 L CB -0.435 41.371 42.059 -0.422 0.000 0.896 361 L HN 0.091 nan 8.230 nan 0.000 0.432 362 I N -0.049 120.263 120.570 -0.430 0.000 2.118 362 I HA -0.334 3.835 4.170 -0.001 0.000 0.241 362 I C 2.429 178.433 176.117 -0.189 0.000 1.070 362 I CA 1.655 62.759 61.300 -0.326 0.000 1.327 362 I CB -0.894 36.759 38.000 -0.578 0.000 1.034 362 I HN 0.383 nan 8.210 nan 0.000 0.405 363 K N 0.154 120.433 120.400 -0.201 0.000 2.283 363 K HA -0.083 4.237 4.320 -0.001 0.000 0.202 363 K C 2.013 178.524 176.600 -0.148 0.000 1.048 363 K CA 1.068 57.277 56.287 -0.131 0.000 0.948 363 K CB -0.252 32.176 32.500 -0.120 0.000 0.742 363 K HN 0.431 nan 8.250 nan 0.000 0.458 364 G N 0.915 109.582 108.800 -0.222 0.000 2.404 364 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.214 364 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.214 364 G C 1.573 176.283 174.900 -0.317 0.000 1.189 364 G CA 0.386 45.336 45.100 -0.251 0.000 0.789 364 G HN 0.058 nan 8.290 nan 0.000 0.533 365 V N -0.401 119.230 119.914 -0.473 0.000 2.323 365 V HA 0.053 4.173 4.120 -0.001 0.000 0.244 365 V C 1.496 177.318 176.094 -0.454 0.000 1.041 365 V CA 0.963 62.859 62.300 -0.674 0.000 1.025 365 V CB -0.525 30.651 31.823 -1.078 0.000 0.656 365 V HN 0.268 nan 8.190 nan 0.000 0.451 366 Y N -0.895 119.302 120.300 -0.172 0.000 2.645 366 Y HA 0.588 5.138 4.550 -0.001 0.000 0.341 366 Y C 0.481 176.338 175.900 -0.072 0.000 1.234 366 Y CA -1.225 56.827 58.100 -0.080 0.000 1.352 366 Y CB 0.573 38.991 38.460 -0.069 0.000 1.556 366 Y HN 0.047 nan 8.280 nan 0.000 0.607 367 Q N 1.515 121.436 119.800 0.201 0.000 2.295 367 Q HA 0.573 4.913 4.340 -0.001 0.000 0.259 367 Q C -1.874 174.161 176.000 0.058 0.000 0.966 367 Q CA -0.689 55.167 55.803 0.088 0.000 0.763 367 Q CB 1.640 30.430 28.738 0.086 0.000 1.283 367 Q HN 0.585 nan 8.270 nan 0.000 0.445 368 V N 1.477 121.407 119.914 0.026 0.000 2.834 368 V HA 0.608 4.727 4.120 -0.001 0.000 0.313 368 V C -0.403 175.699 176.094 0.015 0.000 1.060 368 V CA -0.860 61.446 62.300 0.010 0.000 0.989 368 V CB 1.872 33.694 31.823 -0.001 0.000 1.041 368 V HN 0.750 nan 8.190 nan 0.000 0.459 369 N N 3.824 122.531 118.700 0.012 0.000 2.439 369 N HA 0.332 5.072 4.740 -0.001 0.000 0.243 369 N C -2.016 173.508 175.510 0.024 0.000 1.088 369 N CA -1.281 51.776 53.050 0.012 0.000 0.940 369 N CB 1.588 40.077 38.487 0.002 0.000 1.180 369 N HN 0.568 nan 8.380 nan 0.000 0.505 370 P HA -0.105 nan 4.420 nan 0.000 0.218 370 P C 1.459 178.795 177.300 0.060 0.000 1.149 370 P CA 1.088 64.221 63.100 0.055 0.000 0.817 370 P CB 0.321 32.050 31.700 0.048 0.000 0.785 371 T N -1.283 113.292 114.554 0.035 0.000 2.962 371 T HA -0.092 4.257 4.350 -0.001 0.000 0.270 371 T C 1.494 176.199 174.700 0.007 0.000 1.088 371 T CA 1.188 63.301 62.100 0.022 0.000 1.127 371 T CB -0.589 68.282 68.868 0.004 0.000 0.883 371 T HN 0.055 nan 8.240 nan 0.000 0.493 372 K N 0.807 121.212 120.400 0.008 0.000 2.374 372 K HA 0.127 4.447 4.320 -0.001 0.000 0.196 372 K C 0.222 176.827 176.600 0.008 0.000 1.023 372 K CA -0.026 56.259 56.287 -0.004 0.000 1.103 372 K CB 0.437 32.931 32.500 -0.010 0.000 0.848 372 K HN 0.267 nan 8.250 nan 0.000 0.528 373 T N 1.980 116.553 114.554 0.032 0.000 2.907 373 T HA 0.224 4.573 4.350 -0.001 0.000 0.298 373 T C 0.002 174.709 174.700 0.011 0.000 1.017 373 T CA -0.165 61.957 62.100 0.037 0.000 1.118 373 T CB 0.810 69.726 68.868 0.080 0.000 0.948 373 T HN -0.040 nan 8.240 nan 0.000 0.531 374 R N 1.900 122.392 120.500 -0.013 0.000 2.514 374 R HA 0.645 4.984 4.340 -0.001 0.000 0.296 374 R C -0.464 175.817 176.300 -0.033 0.000 1.012 374 R CA -0.593 55.491 56.100 -0.027 0.000 0.897 374 R CB 1.743 32.021 30.300 -0.037 0.000 1.184 374 R HN 0.760 nan 8.270 nan 0.000 0.440 375 T N 0.339 114.857 114.554 -0.060 0.000 2.792 375 T HA 0.279 4.629 4.350 -0.001 0.000 0.303 375 T C -0.373 174.344 174.700 0.027 0.000 1.310 375 T CA -0.603 61.477 62.100 -0.033 0.000 1.007 375 T CB 1.093 69.864 68.868 -0.163 0.000 1.335 375 T HN 0.616 nan 8.240 nan 0.000 0.504 376 N N 2.384 121.137 118.700 0.089 0.000 2.234 376 N HA 0.175 4.914 4.740 -0.001 0.000 0.227 376 N C 0.023 175.682 175.510 0.249 0.000 1.151 376 N CA -0.333 52.784 53.050 0.113 0.000 0.865 376 N CB -0.414 38.080 38.487 0.011 0.000 1.066 376 N HN 0.525 nan 8.380 nan 0.000 0.515 377 L N 1.750 123.143 121.223 0.283 0.000 2.525 377 L HA 0.100 4.439 4.340 -0.001 0.000 0.278 377 L C -0.757 176.302 176.870 0.315 0.000 1.218 377 L CA -0.960 54.099 54.840 0.364 0.000 0.878 377 L CB 0.610 42.898 42.059 0.381 0.000 1.127 377 L HN -0.002 nan 8.230 nan 0.000 0.492 378 P HA -0.100 nan 4.420 nan 0.000 0.226 378 P C 0.957 178.350 177.300 0.155 0.000 1.153 378 P CA 0.961 64.175 63.100 0.190 0.000 0.777 378 P CB -0.027 31.754 31.700 0.136 0.000 0.794 379 T N -5.674 108.999 114.554 0.198 0.000 3.107 379 T HA 0.096 4.445 4.350 -0.001 0.000 0.249 379 T C 0.488 175.268 174.700 0.133 0.000 1.096 379 T CA 0.001 62.197 62.100 0.160 0.000 1.012 379 T CB -0.663 68.336 68.868 0.218 0.000 0.977 379 T HN 0.132 nan 8.240 nan 0.000 0.527 380 H N 0.437 119.575 119.070 0.113 0.000 2.595 380 H HA 0.546 5.102 4.556 -0.001 0.000 0.346 380 H C 1.244 176.596 175.328 0.040 0.000 1.181 380 H CA -1.067 55.039 56.048 0.096 0.000 1.242 380 H CB 1.135 30.976 29.762 0.132 0.000 1.652 380 H HN -0.213 nan 8.280 nan 0.000 0.548 381 R N 0.765 121.362 120.500 0.161 0.000 2.491 381 R HA -0.225 4.114 4.340 -0.001 0.000 0.201 381 R C -0.169 176.020 176.300 -0.186 0.000 1.000 381 R CA 1.746 57.861 56.100 0.025 0.000 0.746 381 R CB -1.331 29.177 30.300 0.348 0.000 0.823 381 R HN 0.710 nan 8.270 nan 0.000 0.407 382 H N 0.438 119.584 119.070 0.127 0.000 2.791 382 H HA 0.389 4.945 4.556 -0.001 0.000 0.272 382 H C -2.321 173.056 175.328 0.082 0.000 1.188 382 H CA -2.187 53.911 56.048 0.083 0.000 1.436 382 H CB 0.569 30.363 29.762 0.053 0.000 1.467 382 H HN 0.171 nan 8.280 nan 0.000 0.500 383 P HA 0.028 nan 4.420 nan 0.000 0.264 383 P C -0.421 176.937 177.300 0.096 0.000 1.193 383 P CA -0.056 63.124 63.100 0.133 0.000 0.763 383 P CB 0.707 32.485 31.700 0.130 0.000 0.810 384 Q N 1.157 120.996 119.800 0.066 0.000 2.418 384 Q HA 0.389 4.728 4.340 -0.001 0.000 0.282 384 Q C -0.854 175.156 176.000 0.017 0.000 1.044 384 Q CA -0.847 54.978 55.803 0.036 0.000 0.813 384 Q CB 1.569 30.322 28.738 0.025 0.000 1.428 384 Q HN 0.124 nan 8.270 nan 0.000 0.402 385 D N 0.997 121.400 120.400 0.004 0.000 2.240 385 D HA -0.027 4.613 4.640 -0.001 0.000 0.206 385 D C -0.272 176.034 176.300 0.010 0.000 0.963 385 D CA 0.929 54.929 54.000 0.001 0.000 0.863 385 D CB 0.482 41.279 40.800 -0.006 0.000 0.973 385 D HN 0.599 nan 8.370 nan 0.000 0.501 386 E N 1.632 121.825 120.200 -0.011 0.000 2.028 386 E HA 0.068 4.418 4.350 -0.001 0.000 0.275 386 E C 0.146 176.710 176.600 -0.059 0.000 1.171 386 E CA -0.312 56.066 56.400 -0.037 0.000 1.186 386 E CB 0.178 29.846 29.700 -0.053 0.000 1.256 386 E HN 0.196 nan 8.360 nan 0.000 0.474 387 I N 0.065 120.606 120.570 -0.050 0.000 2.496 387 I HA 0.351 4.520 4.170 -0.001 0.000 0.285 387 I C -2.659 173.359 176.117 -0.164 0.000 1.080 387 I CA -2.412 58.831 61.300 -0.095 0.000 1.404 387 I CB 0.355 38.309 38.000 -0.076 0.000 1.403 387 I HN 0.031 nan 8.210 nan 0.000 0.539 388 P HA 0.370 nan 4.420 nan 0.000 0.297 388 P C -1.684 175.532 177.300 -0.140 0.000 1.319 388 P CA -0.097 62.898 63.100 -0.175 0.000 0.810 388 P CB 0.806 32.409 31.700 -0.162 0.000 0.947 389 Y N 2.912 123.032 120.300 -0.301 0.000 2.399 389 Y HA 0.337 4.887 4.550 -0.001 0.000 0.327 389 Y C -0.284 175.509 175.900 -0.178 0.000 1.111 389 Y CA -0.794 57.133 58.100 -0.288 0.000 1.047 389 Y CB 1.089 39.205 38.460 -0.574 0.000 1.259 389 Y HN 0.715 nan 8.280 nan 0.000 0.434 390 C N 5.724 124.586 119.300 -0.731 0.000 4.234 390 C HA -0.047 4.413 4.460 -0.001 0.000 0.308 390 C C 1.610 176.286 174.990 -0.523 0.000 1.286 390 C CA 1.797 60.366 59.018 -0.749 0.000 2.102 390 C CB -2.052 24.983 27.740 -1.174 0.000 1.311 390 C HN 2.280 nan 8.230 nan 0.000 0.689 391 G N 1.118 109.672 108.800 -0.410 0.000 2.196 391 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.268 391 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.268 391 G C -0.054 174.552 174.900 -0.490 0.000 0.975 391 G CA 1.478 46.344 45.100 -0.389 0.000 0.648 391 G HN 0.819 nan 8.290 nan 0.000 0.538 392 K N -0.882 119.169 120.400 -0.583 0.000 2.444 392 K HA 0.777 5.097 4.320 -0.001 0.000 0.252 392 K C -0.232 175.965 176.600 -0.672 0.000 0.993 392 K CA -0.785 55.060 56.287 -0.737 0.000 0.847 392 K CB 1.831 33.635 32.500 -1.160 0.000 1.340 392 K HN 0.090 nan 8.250 nan 0.000 0.446 393 I N 2.865 123.050 120.570 -0.642 0.000 2.347 393 I HA 0.287 4.457 4.170 -0.001 0.000 0.283 393 I C -0.893 174.900 176.117 -0.539 0.000 1.058 393 I CA -0.481 60.544 61.300 -0.458 0.000 1.202 393 I CB 0.229 38.053 38.000 -0.293 0.000 1.386 393 I HN 0.336 nan 8.210 nan 0.000 0.475 394 F N 4.665 124.364 119.950 -0.418 0.000 2.444 394 F HA 0.174 4.700 4.527 -0.001 0.000 0.360 394 F C 1.048 176.684 175.800 -0.274 0.000 1.106 394 F CA -0.234 57.448 58.000 -0.529 0.000 1.170 394 F CB 0.219 38.742 39.000 -0.796 0.000 1.113 394 F HN 0.456 nan 8.300 nan 0.000 0.521 395 N N 4.873 123.572 118.700 -0.001 0.000 2.408 395 N HA 0.127 4.866 4.740 -0.001 0.000 0.257 395 N C 0.829 176.477 175.510 0.230 0.000 1.064 395 N CA 0.011 53.111 53.050 0.083 0.000 0.952 395 N CB 0.861 39.384 38.487 0.059 0.000 1.093 395 N HN 0.702 nan 8.380 nan 0.000 0.490 396 L N 2.382 123.718 121.223 0.187 0.000 2.056 396 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 396 L C 2.047 178.977 176.870 0.100 0.000 1.078 396 L CA 1.095 56.064 54.840 0.215 0.000 0.749 396 L CB -0.457 41.661 42.059 0.099 0.000 0.901 396 L HN 0.509 nan 8.230 nan 0.000 0.433 397 T N -1.025 113.548 114.554 0.032 0.000 2.612 397 T HA -0.163 4.186 4.350 -0.001 0.000 0.259 397 T C 1.825 176.536 174.700 0.019 0.000 1.065 397 T CA 2.053 64.144 62.100 -0.014 0.000 1.167 397 T CB -0.431 68.419 68.868 -0.029 0.000 0.863 397 T HN 0.490 nan 8.240 nan 0.000 0.407 398 T N -0.448 114.136 114.554 0.050 0.000 3.118 398 T HA 0.105 4.455 4.350 -0.001 0.000 0.260 398 T C 1.050 175.820 174.700 0.118 0.000 1.139 398 T CA 0.457 62.594 62.100 0.062 0.000 1.085 398 T CB -0.294 68.607 68.868 0.054 0.000 0.934 398 T HN 0.460 nan 8.240 nan 0.000 0.518 399 R N -0.284 120.337 120.500 0.201 0.000 3.994 399 R HA -0.125 4.214 4.340 -0.001 0.000 0.403 399 R C -0.384 176.202 176.300 0.476 0.000 1.126 399 R CA 0.996 57.316 56.100 0.366 0.000 1.143 399 R CB -1.636 28.710 30.300 0.077 0.000 1.695 399 R HN 0.470 nan 8.270 nan 0.000 0.555 400 Q N 0.598 120.575 119.800 0.294 0.000 2.354 400 Q HA 0.414 4.753 4.340 -0.001 0.000 0.244 400 Q C -0.022 176.046 176.000 0.113 0.000 0.969 400 Q CA 0.063 56.010 55.803 0.241 0.000 0.885 400 Q CB 1.523 30.341 28.738 0.134 0.000 1.241 400 Q HN 0.032 nan 8.270 nan 0.000 0.461 401 V N 3.204 123.177 119.914 0.099 0.000 2.483 401 V HA 0.493 4.613 4.120 -0.001 0.000 0.297 401 V C -0.085 175.937 176.094 -0.119 0.000 1.027 401 V CA -0.830 61.374 62.300 -0.160 0.000 0.855 401 V CB 1.821 33.522 31.823 -0.203 0.000 0.995 401 V HN 0.587 nan 8.190 nan 0.000 0.424 402 R N 1.614 121.972 120.500 -0.237 0.000 2.892 402 R HA 0.621 4.961 4.340 -0.001 0.000 0.265 402 R C -0.390 175.722 176.300 -0.313 0.000 1.025 402 R CA -0.768 55.219 56.100 -0.189 0.000 0.982 402 R CB 2.006 32.237 30.300 -0.116 0.000 1.185 402 R HN 0.659 nan 8.270 nan 0.000 0.484 403 T N 1.912 116.285 114.554 -0.301 0.000 2.930 403 T HA 0.113 4.462 4.350 -0.001 0.000 0.306 403 T C 0.188 174.533 174.700 -0.592 0.000 1.045 403 T CA -0.289 61.508 62.100 -0.505 0.000 1.134 403 T CB 0.338 68.830 68.868 -0.627 0.000 0.961 403 T HN 0.241 nan 8.240 nan 0.000 0.545 404 L N 4.359 125.215 121.223 -0.612 0.000 2.260 404 L HA 0.415 4.755 4.340 -0.001 0.000 0.289 404 L C -1.424 175.127 176.870 -0.531 0.000 1.057 404 L CA -0.423 54.134 54.840 -0.472 0.000 0.811 404 L CB -0.137 41.703 42.059 -0.365 0.000 1.184 404 L HN 0.593 nan 8.230 nan 0.000 0.429 405 Y N 4.447 124.656 120.300 -0.153 0.000 2.334 405 Y HA 0.397 4.947 4.550 -0.001 0.000 0.336 405 Y C 0.154 175.944 175.900 -0.183 0.000 0.960 405 Y CA -0.770 57.243 58.100 -0.145 0.000 1.164 405 Y CB 1.345 39.709 38.460 -0.160 0.000 1.155 405 Y HN 0.414 nan 8.280 nan 0.000 0.478 406 K N 5.767 126.149 120.400 -0.031 0.000 2.231 406 K HA 0.416 4.735 4.320 -0.001 0.000 0.275 406 K C -1.155 175.340 176.600 -0.175 0.000 1.105 406 K CA -0.083 56.128 56.287 -0.127 0.000 0.931 406 K CB 0.288 32.688 32.500 -0.166 0.000 1.296 406 K HN 0.615 nan 8.250 nan 0.000 0.446 407 L N 5.855 126.983 121.223 -0.158 0.000 2.492 407 L HA 0.311 4.650 4.340 -0.001 0.000 0.258 407 L C -2.144 174.666 176.870 -0.101 0.000 1.028 407 L CA -1.906 52.849 54.840 -0.141 0.000 0.900 407 L CB 1.295 43.322 42.059 -0.053 0.000 1.191 407 L HN 0.401 nan 8.230 nan 0.000 0.459 408 P HA 0.236 nan 4.420 nan 0.000 0.272 408 P C -2.598 174.713 177.300 0.018 0.000 1.223 408 P CA -1.284 61.764 63.100 -0.088 0.000 0.784 408 P CB -0.100 31.522 31.700 -0.129 0.000 0.923 409 P HA -0.058 nan 4.420 nan 0.000 0.265 409 P C 0.329 177.684 177.300 0.092 0.000 1.193 409 P CA 0.411 63.548 63.100 0.063 0.000 0.765 409 P CB 0.123 31.778 31.700 -0.076 0.000 0.823 410 N N -1.099 117.685 118.700 0.139 0.000 2.948 410 N HA -0.228 4.511 4.740 -0.001 0.000 0.239 410 N C -0.358 175.213 175.510 0.102 0.000 0.954 410 N CA 0.714 53.826 53.050 0.103 0.000 0.941 410 N CB -1.745 36.784 38.487 0.070 0.000 1.101 410 N HN 0.580 nan 8.380 nan 0.000 0.579 411 Y N 2.664 122.956 120.300 -0.012 0.000 2.335 411 Y HA 0.220 4.769 4.550 -0.001 0.000 0.331 411 Y C 0.517 176.404 175.900 -0.021 0.000 1.094 411 Y CA -0.188 57.886 58.100 -0.044 0.000 1.253 411 Y CB 0.557 38.976 38.460 -0.068 0.000 1.203 411 Y HN -0.051 nan 8.280 nan 0.000 0.508 412 E N 6.581 126.432 120.200 -0.583 0.000 2.265 412 E HA -0.002 4.347 4.350 -0.001 0.000 0.272 412 E C 0.664 176.926 176.600 -0.565 0.000 1.067 412 E CA -0.036 56.135 56.400 -0.381 0.000 0.900 412 E CB 1.109 30.754 29.700 -0.091 0.000 1.017 412 E HN 0.819 nan 8.360 nan 0.000 0.431 413 I N 4.913 125.307 120.570 -0.293 0.000 2.454 413 I HA -0.268 3.901 4.170 -0.001 0.000 0.254 413 I C 2.334 178.382 176.117 -0.115 0.000 1.156 413 I CA 1.409 62.581 61.300 -0.214 0.000 1.433 413 I CB -0.149 37.663 38.000 -0.313 0.000 1.082 413 I HN 0.458 nan 8.210 nan 0.000 0.432 414 R N -0.716 119.778 120.500 -0.009 0.000 2.170 414 R HA -0.222 4.118 4.340 -0.001 0.000 0.242 414 R C 1.946 178.243 176.300 -0.005 0.000 1.145 414 R CA 1.844 58.004 56.100 0.101 0.000 0.984 414 R CB -1.366 28.950 30.300 0.027 0.000 0.869 414 R HN 0.484 nan 8.270 nan 0.000 0.455 415 H N 0.699 119.689 119.070 -0.134 0.000 2.491 415 H HA 0.064 4.619 4.556 -0.001 0.000 0.290 415 H C 1.323 176.659 175.328 0.012 0.000 1.050 415 H CA 0.904 56.926 56.048 -0.042 0.000 1.309 415 H CB 0.215 29.899 29.762 -0.130 0.000 1.392 415 H HN 0.188 nan 8.280 nan 0.000 0.554 416 K N 0.568 120.877 120.400 -0.152 0.000 2.439 416 K HA 0.007 4.327 4.320 -0.001 0.000 0.197 416 K C -0.156 176.200 176.600 -0.406 0.000 1.041 416 K CA 0.371 56.428 56.287 -0.383 0.000 0.970 416 K CB 0.105 32.209 32.500 -0.661 0.000 0.773 416 K HN 0.083 nan 8.250 nan 0.000 0.479 417 F N 0.411 120.521 119.950 0.268 0.000 2.538 417 F HA 0.375 4.901 4.527 -0.001 0.000 0.325 417 F C 0.388 176.325 175.800 0.228 0.000 1.066 417 F CA -1.265 56.850 58.000 0.192 0.000 0.946 417 F CB 1.166 40.155 39.000 -0.019 0.000 1.199 417 F HN -0.421 nan 8.300 nan 0.000 0.473 418 K N 2.454 123.051 120.400 0.329 0.000 2.290 418 K HA 0.401 4.720 4.320 -0.001 0.000 0.250 418 K C 0.292 176.916 176.600 0.039 0.000 1.092 418 K CA -0.044 56.320 56.287 0.129 0.000 1.006 418 K CB 0.154 32.692 32.500 0.064 0.000 1.549 418 K HN 0.793 nan 8.250 nan 0.000 0.436 419 L N 2.301 123.542 121.223 0.029 0.000 2.478 419 L HA 0.055 4.394 4.340 -0.001 0.000 0.223 419 L C -0.298 176.303 176.870 -0.448 0.000 1.140 419 L CA 0.408 55.063 54.840 -0.309 0.000 0.842 419 L CB 0.157 42.028 42.059 -0.313 0.000 0.953 419 L HN 0.534 nan 8.230 nan 0.000 0.452 420 W N -0.455 120.922 121.300 0.129 0.000 2.554 420 W HA 0.334 4.993 4.660 -0.001 0.000 0.324 420 W C -0.141 176.540 176.519 0.271 0.000 1.018 420 W CA -0.651 56.831 57.345 0.229 0.000 1.243 420 W CB 0.679 30.196 29.460 0.096 0.000 1.345 420 W HN -0.246 nan 8.180 nan 0.000 0.441 421 N N 2.970 122.011 118.700 0.569 0.000 2.476 421 N HA 0.147 4.886 4.740 -0.001 0.000 0.257 421 N C -0.127 175.647 175.510 0.440 0.000 0.970 421 N CA -0.559 52.715 53.050 0.373 0.000 0.938 421 N CB 0.578 39.181 38.487 0.194 0.000 1.144 421 N HN 0.392 nan 8.380 nan 0.000 0.500 422 F N 2.964 123.053 119.950 0.232 0.000 2.699 422 F HA 0.154 4.681 4.527 -0.001 0.000 0.298 422 F C 0.722 176.559 175.800 0.060 0.000 1.154 422 F CA 0.499 58.603 58.000 0.174 0.000 1.457 422 F CB 0.246 39.346 39.000 0.168 0.000 1.106 422 F HN 0.460 nan 8.300 nan 0.000 0.585 423 N N -0.202 118.544 118.700 0.077 0.000 2.204 423 N HA 0.071 4.810 4.740 -0.001 0.000 0.219 423 N C -0.502 174.986 175.510 -0.037 0.000 1.151 423 N CA 0.111 53.156 53.050 -0.008 0.000 0.867 423 N CB 0.086 38.599 38.487 0.042 0.000 1.043 423 N HN -0.011 nan 8.380 nan 0.000 0.516 424 N N 0.903 119.573 118.700 -0.051 0.000 2.884 424 N HA 0.038 4.778 4.740 -0.001 0.000 0.211 424 N C -1.413 174.035 175.510 -0.103 0.000 1.442 424 N CA -0.036 52.983 53.050 -0.052 0.000 0.757 424 N CB 0.360 38.852 38.487 0.007 0.000 1.461 424 N HN 0.110 nan 8.380 nan 0.000 0.557 425 Q N 1.222 120.831 119.800 -0.318 0.000 2.288 425 Q HA 0.416 4.756 4.340 -0.001 0.000 0.254 425 Q C -0.214 175.584 176.000 -0.336 0.000 0.932 425 Q CA -0.195 55.151 55.803 -0.762 0.000 0.902 425 Q CB 1.782 29.865 28.738 -1.091 0.000 1.203 425 Q HN 0.371 nan 8.270 nan 0.000 0.415 426 I N 1.533 122.090 120.570 -0.022 0.000 2.377 426 I HA 0.107 4.277 4.170 -0.001 0.000 0.293 426 I C 0.386 176.585 176.117 0.137 0.000 0.987 426 I CA -0.164 61.236 61.300 0.168 0.000 1.185 426 I CB 1.718 40.004 38.000 0.477 0.000 1.341 426 I HN 0.618 nan 8.210 nan 0.000 0.455 427 S N 3.683 119.222 115.700 -0.268 0.000 2.576 427 S HA 0.018 4.487 4.470 -0.001 0.000 0.272 427 S C 0.895 175.445 174.600 -0.083 0.000 1.352 427 S CA -0.283 57.694 58.200 -0.371 0.000 1.021 427 S CB 0.487 63.515 63.200 -0.287 0.000 0.887 427 S HN 0.730 nan 8.310 nan 0.000 0.542 428 D N 0.365 120.604 120.400 -0.268 0.000 2.378 428 D HA -0.138 4.501 4.640 -0.001 0.000 0.222 428 D C 0.696 176.953 176.300 -0.071 0.000 0.980 428 D CA 0.841 54.510 54.000 -0.552 0.000 0.907 428 D CB -0.443 40.035 40.800 -0.535 0.000 0.899 428 D HN 0.856 nan 8.370 nan 0.000 0.527 429 D N -0.259 120.138 120.400 -0.006 0.000 2.368 429 D HA -0.042 4.598 4.640 -0.001 0.000 0.218 429 D C 0.062 176.349 176.300 -0.022 0.000 1.112 429 D CA -0.403 53.596 54.000 -0.002 0.000 0.834 429 D CB -0.321 40.477 40.800 -0.004 0.000 0.953 429 D HN -0.084 nan 8.370 nan 0.000 0.505 430 N N 1.085 119.817 118.700 0.052 0.000 2.813 430 N HA 0.209 4.948 4.740 -0.001 0.000 0.282 430 N C -2.158 173.302 175.510 -0.083 0.000 1.748 430 N CA -1.840 51.196 53.050 -0.024 0.000 0.860 430 N CB 1.503 40.006 38.487 0.025 0.000 1.204 430 N HN -0.148 nan 8.380 nan 0.000 0.490 431 P HA 0.042 nan 4.420 nan 0.000 0.221 431 P C 1.059 178.037 177.300 -0.536 0.000 1.150 431 P CA 0.621 63.224 63.100 -0.829 0.000 0.800 431 P CB 0.389 31.555 31.700 -0.889 0.000 0.787 432 A N 0.503 122.942 122.820 -0.636 0.000 1.858 432 A HA -0.223 4.097 4.320 -0.001 0.000 0.216 432 A C 2.446 180.025 177.584 -0.009 0.000 1.190 432 A CA 1.840 53.752 52.037 -0.209 0.000 0.617 432 A CB -1.292 17.591 19.000 -0.195 0.000 0.827 432 A HN 0.043 nan 8.150 nan 0.000 0.443 433 R N -1.843 118.646 120.500 -0.018 0.000 2.120 433 R HA -0.133 4.207 4.340 -0.001 0.000 0.234 433 R C 1.915 178.264 176.300 0.082 0.000 1.123 433 R CA 1.674 57.800 56.100 0.042 0.000 0.975 433 R CB -0.409 29.923 30.300 0.053 0.000 0.866 433 R HN 0.534 nan 8.270 nan 0.000 0.446 434 F N 0.523 120.444 119.950 -0.048 0.000 2.113 434 F HA -0.131 4.395 4.527 -0.001 0.000 0.297 434 F C 1.905 177.642 175.800 -0.104 0.000 1.103 434 F CA 1.319 59.283 58.000 -0.060 0.000 1.248 434 F CB -0.129 38.808 39.000 -0.105 0.000 0.999 434 F HN 0.010 nan 8.300 nan 0.000 0.475 435 L N -0.124 121.129 121.223 0.051 0.000 2.056 435 L HA -0.226 4.114 4.340 -0.001 0.000 0.207 435 L C 2.433 179.311 176.870 0.013 0.000 1.078 435 L CA 1.406 56.265 54.840 0.032 0.000 0.749 435 L CB -0.478 41.711 42.059 0.217 0.000 0.901 435 L HN 0.251 nan 8.230 nan 0.000 0.433 436 Q N -0.248 119.577 119.800 0.042 0.000 2.002 436 Q HA -0.298 4.042 4.340 -0.001 0.000 0.204 436 Q C 2.229 178.220 176.000 -0.014 0.000 0.988 436 Q CA 2.082 57.905 55.803 0.033 0.000 0.843 436 Q CB -0.060 28.699 28.738 0.036 0.000 0.908 436 Q HN 0.381 nan 8.270 nan 0.000 0.420 437 K N -0.055 120.308 120.400 -0.061 0.000 2.103 437 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 437 K C 2.034 178.545 176.600 -0.147 0.000 1.048 437 K CA 1.068 57.303 56.287 -0.087 0.000 0.930 437 K CB -0.193 32.247 32.500 -0.100 0.000 0.716 437 K HN 0.198 nan 8.250 nan 0.000 0.444 438 A N 0.959 123.615 122.820 -0.274 0.000 1.908 438 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 438 A C 1.777 179.249 177.584 -0.186 0.000 1.181 438 A CA 1.400 53.224 52.037 -0.355 0.000 0.627 438 A CB -0.247 18.478 19.000 -0.458 0.000 0.818 438 A HN 0.168 nan 8.150 nan 0.000 0.445 439 M N 0.709 120.316 119.600 0.012 0.000 2.639 439 M HA 0.144 4.624 4.480 -0.001 0.000 0.220 439 M C -0.567 175.932 176.300 0.332 0.000 1.155 439 M CA -0.309 55.130 55.300 0.232 0.000 1.003 439 M CB -1.630 31.111 32.600 0.234 0.000 1.725 439 M HN 0.265 nan 8.290 nan 0.000 0.489 440 D N -0.406 120.140 120.400 0.244 0.000 2.339 440 D HA 0.041 4.680 4.640 -0.001 0.000 0.245 440 D C 0.815 177.372 176.300 0.427 0.000 1.115 440 D CA -0.030 54.111 54.000 0.235 0.000 0.917 440 D CB 1.146 42.029 40.800 0.139 0.000 1.192 440 D HN 0.062 nan 8.370 nan 0.000 0.428 441 F N 2.853 122.848 119.950 0.076 0.000 2.171 441 F HA -0.000 4.526 4.527 -0.001 0.000 0.300 441 F C -1.145 174.709 175.800 0.090 0.000 1.090 441 F CA 0.458 58.474 58.000 0.026 0.000 1.293 441 F CB -1.050 37.862 39.000 -0.147 0.000 1.013 441 F HN 0.424 nan 8.300 nan 0.000 0.486 442 P HA -0.313 nan 4.420 nan 0.000 0.222 442 P C 1.745 179.045 177.300 0.001 0.000 1.157 442 P CA 2.679 65.795 63.100 0.027 0.000 0.905 442 P CB -0.633 31.150 31.700 0.137 0.000 0.792 443 F N -2.514 117.407 119.950 -0.048 0.000 2.234 443 F HA 0.065 4.592 4.527 -0.001 0.000 0.296 443 F C 1.617 177.426 175.800 0.016 0.000 1.089 443 F CA 0.806 58.824 58.000 0.030 0.000 1.343 443 F CB -0.930 38.151 39.000 0.135 0.000 1.040 443 F HN -0.261 nan 8.300 nan 0.000 0.498 444 I N 1.360 121.302 120.570 -1.047 0.000 3.810 444 I HA -0.013 4.156 4.170 -0.001 0.000 0.322 444 I C 2.323 178.167 176.117 -0.455 0.000 1.288 444 I CA -0.034 60.866 61.300 -0.666 0.000 1.143 444 I CB -1.354 36.215 38.000 -0.718 0.000 1.012 444 I HN 0.577 nan 8.210 nan 0.000 0.423 445 C N 1.994 120.878 119.300 -0.694 0.000 2.396 445 C HA -0.217 4.242 4.460 -0.001 0.000 0.279 445 C C 2.226 177.123 174.990 -0.155 0.000 1.229 445 C CA 1.394 59.944 59.018 -0.780 0.000 1.801 445 C CB -0.830 26.622 27.740 -0.480 0.000 2.050 445 C HN 0.518 nan 8.230 nan 0.000 0.491 446 N N 0.406 119.070 118.700 -0.060 0.000 2.398 446 N HA 0.086 4.825 4.740 -0.001 0.000 0.188 446 N C 1.353 176.898 175.510 0.057 0.000 1.122 446 N CA 0.711 53.774 53.050 0.022 0.000 0.866 446 N CB 0.053 38.522 38.487 -0.029 0.000 0.970 446 N HN 0.586 nan 8.380 nan 0.000 0.462 447 S N -0.549 115.254 115.700 0.170 0.000 2.557 447 S HA 0.264 4.733 4.470 -0.001 0.000 0.223 447 S C -0.088 174.611 174.600 0.164 0.000 0.969 447 S CA -0.278 58.008 58.200 0.143 0.000 0.927 447 S CB 0.149 63.481 63.200 0.221 0.000 0.806 447 S HN 0.140 nan 8.310 nan 0.000 0.489 448 F N 2.565 122.677 119.950 0.270 0.000 2.739 448 F HA 0.299 4.825 4.527 -0.001 0.000 0.345 448 F C 0.989 177.091 175.800 0.503 0.000 1.373 448 F CA -0.788 57.586 58.000 0.623 0.000 1.160 448 F CB 0.011 39.573 39.000 0.937 0.000 1.137 448 F HN -0.001 nan 8.300 nan 0.000 0.524 449 T N -4.107 110.665 114.554 0.363 0.000 2.870 449 T HA 0.372 4.721 4.350 -0.001 0.000 0.277 449 T C 1.322 176.081 174.700 0.097 0.000 1.000 449 T CA -0.837 61.422 62.100 0.265 0.000 0.982 449 T CB 1.499 70.489 68.868 0.203 0.000 1.249 449 T HN 0.176 nan 8.240 nan 0.000 0.589 450 K N -0.349 119.871 120.400 -0.300 0.000 2.152 450 K HA -0.033 4.286 4.320 -0.001 0.000 0.206 450 K C 1.663 178.002 176.600 -0.434 0.000 1.048 450 K CA 1.518 57.238 56.287 -0.945 0.000 0.933 450 K CB -0.602 30.767 32.500 -1.885 0.000 0.721 450 K HN 0.462 nan 8.250 nan 0.000 0.447 451 F N 1.534 121.421 119.950 -0.106 0.000 2.186 451 F HA -0.129 4.397 4.527 -0.001 0.000 0.299 451 F C 1.941 177.730 175.800 -0.018 0.000 1.090 451 F CA 1.233 59.290 58.000 0.096 0.000 1.307 451 F CB 0.040 39.032 39.000 -0.013 0.000 1.019 451 F HN 0.013 nan 8.300 nan 0.000 0.489 452 E N -1.527 118.642 120.200 -0.053 0.000 2.276 452 E HA 0.058 4.407 4.350 -0.001 0.000 0.193 452 E C 1.362 177.703 176.600 -0.431 0.000 0.983 452 E CA 0.691 56.883 56.400 -0.347 0.000 0.861 452 E CB -0.119 29.158 29.700 -0.706 0.000 0.817 452 E HN 0.380 nan 8.360 nan 0.000 0.485 453 F N 0.901 120.874 119.950 0.040 0.000 2.724 453 F HA 0.148 4.675 4.527 -0.001 0.000 0.306 453 F C 0.723 176.513 175.800 -0.017 0.000 1.100 453 F CA -0.779 57.225 58.000 0.008 0.000 1.255 453 F CB 0.290 39.311 39.000 0.036 0.000 1.072 453 F HN -0.083 nan 8.300 nan 0.000 0.589 454 N N 1.260 120.009 118.700 0.081 0.000 2.412 454 N HA -0.071 4.669 4.740 -0.001 0.000 0.254 454 N C 0.271 175.716 175.510 -0.108 0.000 1.232 454 N CA 0.757 53.791 53.050 -0.026 0.000 0.880 454 N CB 1.084 39.477 38.487 -0.158 0.000 1.076 454 N HN 0.047 nan 8.380 nan 0.000 0.458 455 T N 0.305 114.818 114.554 -0.068 0.000 3.134 455 T HA 0.132 4.481 4.350 -0.001 0.000 0.260 455 T C 1.591 176.253 174.700 -0.063 0.000 1.027 455 T CA -0.431 61.647 62.100 -0.037 0.000 0.913 455 T CB 0.081 68.984 68.868 0.060 0.000 1.046 455 T HN 0.307 nan 8.240 nan 0.000 0.553 456 V N 1.904 121.716 119.914 -0.171 0.000 2.251 456 V HA -0.058 4.061 4.120 -0.001 0.000 0.233 456 V C 2.120 178.163 176.094 -0.086 0.000 1.041 456 V CA 1.799 64.015 62.300 -0.140 0.000 1.000 456 V CB -0.750 30.973 31.823 -0.167 0.000 0.643 456 V HN 0.629 nan 8.190 nan 0.000 0.460 457 F N 0.441 120.435 119.950 0.073 0.000 2.270 457 F HA 0.200 4.727 4.527 -0.001 0.000 0.295 457 F C 1.092 176.959 175.800 0.111 0.000 1.087 457 F CA -0.340 57.706 58.000 0.077 0.000 1.365 457 F CB -1.474 37.595 39.000 0.115 0.000 1.056 457 F HN 0.057 nan 8.300 nan 0.000 0.506 458 N N 1.820 120.628 118.700 0.181 0.000 2.492 458 N HA -0.021 4.719 4.740 -0.001 0.000 0.260 458 N C -0.366 175.200 175.510 0.094 0.000 1.215 458 N CA -0.450 52.718 53.050 0.197 0.000 0.923 458 N CB 0.431 38.986 38.487 0.115 0.000 1.092 458 N HN 0.100 nan 8.380 nan 0.000 0.448 459 D N 1.019 121.479 120.400 0.100 0.000 2.356 459 D HA -0.053 4.587 4.640 -0.001 0.000 0.258 459 D C 1.163 177.486 176.300 0.037 0.000 1.279 459 D CA -0.029 54.009 54.000 0.064 0.000 1.016 459 D CB 0.469 41.306 40.800 0.062 0.000 1.107 459 D HN 0.500 nan 8.370 nan 0.000 0.544 460 Q N 0.137 119.954 119.800 0.028 0.000 2.020 460 Q HA -0.139 4.201 4.340 -0.001 0.000 0.198 460 Q C 2.072 178.090 176.000 0.031 0.000 0.974 460 Q CA 1.719 57.514 55.803 -0.012 0.000 0.829 460 Q CB 0.023 28.789 28.738 0.046 0.000 0.894 460 Q HN 0.466 nan 8.270 nan 0.000 0.433 461 R N -1.246 119.339 120.500 0.142 0.000 2.120 461 R HA -0.049 4.291 4.340 -0.001 0.000 0.234 461 R C 1.877 178.323 176.300 0.244 0.000 1.123 461 R CA 1.781 58.034 56.100 0.256 0.000 0.975 461 R CB -0.852 29.522 30.300 0.123 0.000 0.866 461 R HN 0.093 nan 8.270 nan 0.000 0.446 462 T N 0.955 115.589 114.554 0.132 0.000 2.821 462 T HA -0.025 4.324 4.350 -0.001 0.000 0.267 462 T C 1.942 176.722 174.700 0.133 0.000 1.046 462 T CA 1.359 63.527 62.100 0.113 0.000 1.139 462 T CB -0.084 68.838 68.868 0.090 0.000 0.871 462 T HN 0.066 nan 8.240 nan 0.000 0.454 463 V N 0.761 120.727 119.914 0.087 0.000 2.427 463 V HA -0.085 4.034 4.120 -0.001 0.000 0.248 463 V C 2.095 178.340 176.094 0.251 0.000 1.051 463 V CA 1.417 63.766 62.300 0.081 0.000 1.048 463 V CB -0.748 31.062 31.823 -0.021 0.000 0.666 463 V HN 0.360 nan 8.190 nan 0.000 0.456 464 F N 0.871 121.057 119.950 0.394 0.000 2.206 464 F HA 0.009 4.536 4.527 -0.001 0.000 0.298 464 F C 2.414 178.638 175.800 0.708 0.000 1.090 464 F CA 0.897 59.244 58.000 0.579 0.000 1.323 464 F CB -1.161 38.180 39.000 0.569 0.000 1.028 464 F HN 0.094 nan 8.300 nan 0.000 0.492 465 A N 0.105 123.333 122.820 0.679 0.000 1.898 465 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 465 A C 2.208 180.071 177.584 0.464 0.000 1.181 465 A CA 1.651 54.007 52.037 0.531 0.000 0.620 465 A CB -0.776 18.365 19.000 0.234 0.000 0.819 465 A HN 0.319 nan 8.150 nan 0.000 0.442 466 N N -1.041 117.844 118.700 0.308 0.000 2.149 466 N HA -0.155 4.585 4.740 -0.001 0.000 0.188 466 N C 1.484 177.113 175.510 0.198 0.000 1.019 466 N CA 1.600 54.741 53.050 0.152 0.000 0.857 466 N CB -0.432 38.000 38.487 -0.093 0.000 0.997 466 N HN 0.531 nan 8.380 nan 0.000 0.426 467 F N 0.968 121.059 119.950 0.235 0.000 2.128 467 F HA -0.132 4.394 4.527 -0.001 0.000 0.295 467 F C 2.347 178.323 175.800 0.293 0.000 1.100 467 F CA 0.801 58.984 58.000 0.304 0.000 1.260 467 F CB -0.871 38.456 39.000 0.544 0.000 1.009 467 F HN -0.032 nan 8.300 nan 0.000 0.476 468 Y N 1.389 121.776 120.300 0.145 0.000 2.165 468 Y HA -0.237 4.313 4.550 -0.001 0.000 0.286 468 Y C 2.255 178.045 175.900 -0.182 0.000 1.155 468 Y CA 2.246 60.316 58.100 -0.051 0.000 1.164 468 Y CB -0.756 37.785 38.460 0.136 0.000 0.978 468 Y HN 0.075 nan 8.280 nan 0.000 0.513 469 D N -0.324 120.093 120.400 0.028 0.000 2.144 469 D HA -0.123 4.516 4.640 -0.001 0.000 0.200 469 D C 2.255 178.452 176.300 -0.172 0.000 0.978 469 D CA 1.313 55.305 54.000 -0.013 0.000 0.833 469 D CB -0.466 40.606 40.800 0.452 0.000 0.961 469 D HN 0.458 nan 8.370 nan 0.000 0.470 470 A N 0.666 123.463 122.820 -0.037 0.000 1.930 470 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 470 A C 2.106 179.552 177.584 -0.230 0.000 1.175 470 A CA 1.131 53.163 52.037 -0.008 0.000 0.627 470 A CB -0.264 18.755 19.000 0.033 0.000 0.815 470 A HN 0.081 nan 8.150 nan 0.000 0.443 471 M N -0.414 118.915 119.600 -0.452 0.000 2.236 471 M HA 0.032 4.511 4.480 -0.001 0.000 0.266 471 M C 2.012 177.826 176.300 -0.811 0.000 1.070 471 M CA 0.850 55.773 55.300 -0.628 0.000 1.137 471 M CB -1.067 31.104 32.600 -0.715 0.000 1.378 471 M HN 0.285 nan 8.290 nan 0.000 0.426 472 I N 0.190 120.202 120.570 -0.929 0.000 2.248 472 I HA -0.352 3.817 4.170 -0.001 0.000 0.248 472 I C 2.468 178.061 176.117 -0.873 0.000 1.107 472 I CA 1.281 61.919 61.300 -1.103 0.000 1.373 472 I CB -1.123 36.022 38.000 -1.425 0.000 1.055 472 I HN 0.311 nan 8.210 nan 0.000 0.418 473 C N -0.011 118.916 119.300 -0.621 0.000 2.436 473 C HA -0.115 4.345 4.460 -0.001 0.000 0.277 473 C C 2.933 177.888 174.990 -0.058 0.000 1.241 473 C CA 0.492 59.425 59.018 -0.141 0.000 1.721 473 C CB -0.976 26.738 27.740 -0.043 0.000 2.043 473 C HN 0.342 nan 8.230 nan 0.000 0.472 474 V N 1.841 121.604 119.914 -0.252 0.000 2.252 474 V HA -0.279 3.841 4.120 -0.001 0.000 0.249 474 V C 2.766 178.612 176.094 -0.412 0.000 1.056 474 V CA 2.411 64.573 62.300 -0.230 0.000 1.022 474 V CB -1.476 30.069 31.823 -0.463 0.000 0.641 474 V HN 0.614 nan 8.190 nan 0.000 0.445 475 A N -1.555 120.742 122.820 -0.872 0.000 1.978 475 A HA -0.252 4.068 4.320 -0.001 0.000 0.220 475 A C 2.090 179.441 177.584 -0.389 0.000 1.170 475 A CA 1.982 53.437 52.037 -0.970 0.000 0.636 475 A CB -0.763 17.437 19.000 -1.335 0.000 0.810 475 A HN 0.651 nan 8.150 nan 0.000 0.448 476 Y N -0.653 119.485 120.300 -0.271 0.000 2.220 476 Y HA -0.150 4.400 4.550 -0.001 0.000 0.291 476 Y C 2.550 178.351 175.900 -0.164 0.000 1.129 476 Y CA 1.581 59.636 58.100 -0.075 0.000 1.161 476 Y CB -0.004 38.518 38.460 0.104 0.000 0.997 476 Y HN 0.274 nan 8.280 nan 0.000 0.522 477 K N 0.002 120.116 120.400 -0.477 0.000 2.147 477 K HA -0.222 4.097 4.320 -0.001 0.000 0.205 477 K C 1.936 178.299 176.600 -0.394 0.000 1.049 477 K CA 1.327 56.950 56.287 -1.108 0.000 0.936 477 K CB -0.350 31.147 32.500 -1.671 0.000 0.722 477 K HN 0.240 nan 8.250 nan 0.000 0.446 478 F N 2.231 121.996 119.950 -0.307 0.000 2.102 478 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 478 F C 1.897 177.675 175.800 -0.037 0.000 1.105 478 F CA 2.190 60.112 58.000 -0.130 0.000 1.239 478 F CB -0.593 38.394 39.000 -0.022 0.000 0.991 478 F HN 0.180 nan 8.300 nan 0.000 0.474 479 D N 0.228 120.657 120.400 0.050 0.000 2.133 479 D HA -0.232 4.408 4.640 -0.001 0.000 0.195 479 D C 2.174 178.519 176.300 0.075 0.000 0.997 479 D CA 1.701 55.772 54.000 0.118 0.000 0.840 479 D CB -0.430 40.523 40.800 0.255 0.000 0.947 479 D HN 0.339 nan 8.370 nan 0.000 0.452 480 A N 0.661 123.511 122.820 0.051 0.000 1.845 480 A HA 0.020 4.339 4.320 -0.001 0.000 0.215 480 A C 2.492 180.101 177.584 0.042 0.000 1.195 480 A CA 2.689 54.769 52.037 0.072 0.000 0.616 480 A CB -1.417 17.646 19.000 0.106 0.000 0.832 480 A HN 0.362 nan 8.150 nan 0.000 0.443 481 A N -1.200 121.582 122.820 -0.064 0.000 1.892 481 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 481 A C 2.196 179.812 177.584 0.054 0.000 1.188 481 A CA 2.572 54.608 52.037 -0.002 0.000 0.631 481 A CB -0.580 18.317 19.000 -0.171 0.000 0.822 481 A HN 0.556 nan 8.150 nan 0.000 0.447 482 M N -1.081 118.443 119.600 -0.126 0.000 2.195 482 M HA -0.123 4.356 4.480 -0.001 0.000 0.260 482 M C 1.890 178.236 176.300 0.077 0.000 1.066 482 M CA 1.606 56.865 55.300 -0.069 0.000 1.089 482 M CB -0.441 32.052 32.600 -0.178 0.000 1.377 482 M HN 0.341 nan 8.290 nan 0.000 0.411 483 M N -1.174 118.477 119.600 0.086 0.000 2.254 483 M HA 0.037 4.517 4.480 -0.001 0.000 0.265 483 M C 2.183 178.588 176.300 0.176 0.000 1.066 483 M CA 1.482 56.846 55.300 0.107 0.000 1.123 483 M CB -1.553 31.102 32.600 0.092 0.000 1.388 483 M HN 0.404 nan 8.290 nan 0.000 0.425 484 A N 0.133 123.095 122.820 0.237 0.000 2.014 484 A HA -0.030 4.289 4.320 -0.001 0.000 0.218 484 A C 2.213 180.009 177.584 0.353 0.000 1.163 484 A CA 0.844 53.090 52.037 0.348 0.000 0.652 484 A CB -0.717 18.555 19.000 0.453 0.000 0.808 484 A HN 0.452 nan 8.150 nan 0.000 0.449 485 L N -1.078 120.306 121.223 0.269 0.000 2.141 485 L HA -0.113 4.226 4.340 -0.001 0.000 0.209 485 L C 2.661 179.729 176.870 0.331 0.000 1.094 485 L CA 0.963 55.947 54.840 0.240 0.000 0.763 485 L CB -0.369 41.807 42.059 0.195 0.000 0.908 485 L HN 0.323 nan 8.230 nan 0.000 0.437 486 R N -0.730 119.955 120.500 0.309 0.000 2.210 486 R HA -0.022 4.317 4.340 -0.001 0.000 0.203 486 R C 2.091 178.504 176.300 0.189 0.000 1.010 486 R CA 1.539 57.806 56.100 0.279 0.000 1.008 486 R CB 0.008 30.427 30.300 0.198 0.000 0.923 486 R HN 0.506 nan 8.270 nan 0.000 0.469 487 T N -3.955 110.710 114.554 0.187 0.000 3.056 487 T HA 0.064 4.413 4.350 -0.001 0.000 0.243 487 T C 1.856 176.627 174.700 0.119 0.000 0.995 487 T CA 0.463 62.638 62.100 0.125 0.000 1.091 487 T CB 0.175 69.105 68.868 0.103 0.000 0.990 487 T HN -0.008 nan 8.240 nan 0.000 0.464 488 S N -0.727 115.090 115.700 0.196 0.000 2.483 488 S HA 0.350 4.820 4.470 -0.001 0.000 0.221 488 S C 1.088 175.757 174.600 0.115 0.000 1.030 488 S CA -0.346 57.952 58.200 0.164 0.000 0.925 488 S CB -0.405 62.920 63.200 0.209 0.000 0.795 488 S HN 0.419 nan 8.310 nan 0.000 0.511 489 F N 1.469 121.468 119.950 0.081 0.000 2.530 489 F HA 0.464 4.990 4.527 -0.001 0.000 0.292 489 F C 0.797 176.546 175.800 -0.084 0.000 1.109 489 F CA 0.187 58.139 58.000 -0.081 0.000 1.450 489 F CB 0.068 39.010 39.000 -0.097 0.000 1.114 489 F HN 0.002 nan 8.300 nan 0.000 0.560 490 L N 0.589 121.901 121.223 0.148 0.000 3.634 490 L HA -0.222 4.118 4.340 -0.001 0.000 0.423 490 L C -0.492 176.412 176.870 0.056 0.000 1.253 490 L CA -0.591 54.299 54.840 0.084 0.000 0.885 490 L CB -2.394 39.678 42.059 0.023 0.000 1.789 490 L HN -0.244 nan 8.230 nan 0.000 0.904 491 V N 1.460 121.397 119.914 0.039 0.000 2.493 491 V HA -0.080 4.039 4.120 -0.001 0.000 0.292 491 V C 1.507 177.472 176.094 -0.215 0.000 1.016 491 V CA 0.902 63.075 62.300 -0.212 0.000 1.097 491 V CB 1.002 32.466 31.823 -0.598 0.000 0.947 491 V HN 0.591 nan 8.190 nan 0.000 0.479 492 N N 3.711 122.327 118.700 -0.141 0.000 2.349 492 N HA -0.002 4.737 4.740 -0.001 0.000 0.180 492 N C 0.396 175.909 175.510 0.005 0.000 1.024 492 N CA 0.181 53.224 53.050 -0.011 0.000 0.869 492 N CB -0.068 38.429 38.487 0.015 0.000 1.022 492 N HN 0.724 nan 8.380 nan 0.000 0.433 493 D N -0.708 119.654 120.400 -0.063 0.000 2.349 493 D HA 0.216 4.855 4.640 -0.001 0.000 0.232 493 D C -1.256 175.049 176.300 0.008 0.000 1.071 493 D CA -0.633 53.392 54.000 0.040 0.000 0.832 493 D CB 0.289 41.132 40.800 0.070 0.000 1.086 493 D HN 0.070 nan 8.370 nan 0.000 0.504 494 F N 2.621 122.632 119.950 0.103 0.000 2.980 494 F HA 0.330 4.856 4.527 -0.001 0.000 0.299 494 F C 1.847 177.577 175.800 -0.117 0.000 1.211 494 F CA -0.542 57.405 58.000 -0.088 0.000 1.328 494 F CB 0.861 39.782 39.000 -0.131 0.000 1.154 494 F HN 0.603 nan 8.300 nan 0.000 0.528 495 G N -0.194 108.719 108.800 0.188 0.000 2.650 495 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.214 495 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.214 495 G C 1.320 176.348 174.900 0.214 0.000 1.136 495 G CA 0.327 45.535 45.100 0.180 0.000 0.789 495 G HN 0.512 nan 8.290 nan 0.000 0.536 496 F N -0.613 119.417 119.950 0.132 0.000 2.754 496 F HA 0.380 4.906 4.527 -0.001 0.000 0.297 496 F C 1.847 177.755 175.800 0.179 0.000 1.122 496 F CA -0.909 57.166 58.000 0.124 0.000 1.400 496 F CB -0.351 38.686 39.000 0.060 0.000 1.117 496 F HN -0.049 nan 8.300 nan 0.000 0.587 497 I N 0.784 121.159 120.570 -0.324 0.000 2.151 497 I HA -0.301 3.869 4.170 -0.001 0.000 0.243 497 I C 2.559 178.754 176.117 0.131 0.000 1.080 497 I CA 1.284 62.521 61.300 -0.105 0.000 1.339 497 I CB -1.038 36.947 38.000 -0.025 0.000 1.039 497 I HN 0.511 nan 8.210 nan 0.000 0.409 498 W N 0.344 121.653 121.300 0.015 0.000 2.358 498 W HA -0.241 4.419 4.660 -0.001 0.000 0.303 498 W C 2.385 178.938 176.519 0.057 0.000 1.208 498 W CA 1.176 58.546 57.345 0.041 0.000 1.274 498 W CB -0.342 29.137 29.460 0.031 0.000 1.138 498 W HN 0.163 nan 8.180 nan 0.000 0.515 499 L N 0.985 122.327 121.223 0.198 0.000 2.042 499 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 499 L C 2.244 179.118 176.870 0.007 0.000 1.076 499 L CA 1.998 56.901 54.840 0.105 0.000 0.749 499 L CB -1.223 40.934 42.059 0.163 0.000 0.893 499 L HN -0.165 nan 8.230 nan 0.000 0.432 500 V N -0.891 119.053 119.914 0.049 0.000 2.323 500 V HA -0.216 3.903 4.120 -0.001 0.000 0.244 500 V C 2.413 178.433 176.094 -0.122 0.000 1.041 500 V CA 1.505 63.825 62.300 0.032 0.000 1.025 500 V CB -0.732 31.190 31.823 0.164 0.000 0.656 500 V HN 0.472 nan 8.190 nan 0.000 0.451 501 L N 0.256 121.342 121.223 -0.228 0.000 2.017 501 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 501 L C 2.509 178.942 176.870 -0.728 0.000 1.073 501 L CA 2.097 56.597 54.840 -0.566 0.000 0.745 501 L CB -0.762 40.957 42.059 -0.566 0.000 0.894 501 L HN 0.257 nan 8.230 nan 0.000 0.432 502 S N -0.909 114.388 115.700 -0.672 0.000 2.382 502 S HA -0.154 4.315 4.470 -0.001 0.000 0.228 502 S C 1.981 176.383 174.600 -0.329 0.000 1.027 502 S CA 1.388 59.273 58.200 -0.524 0.000 0.991 502 S CB -0.283 62.616 63.200 -0.502 0.000 0.823 502 S HN 0.570 nan 8.310 nan 0.000 0.469 503 S N 1.174 116.727 115.700 -0.246 0.000 2.355 503 S HA -0.089 4.381 4.470 -0.001 0.000 0.222 503 S C 2.169 176.661 174.600 -0.180 0.000 1.031 503 S CA 1.478 59.586 58.200 -0.154 0.000 0.993 503 S CB -0.741 62.403 63.200 -0.092 0.000 0.859 503 S HN 0.566 nan 8.310 nan 0.000 0.453 504 T N 2.464 116.890 114.554 -0.214 0.000 2.652 504 T HA -0.107 4.243 4.350 -0.001 0.000 0.267 504 T C 1.971 176.606 174.700 -0.108 0.000 1.039 504 T CA 1.525 63.557 62.100 -0.114 0.000 1.153 504 T CB -0.633 68.172 68.868 -0.104 0.000 0.863 504 T HN 0.166 nan 8.240 nan 0.000 0.428 505 V N 1.526 121.147 119.914 -0.488 0.000 2.233 505 V HA -0.214 3.905 4.120 -0.001 0.000 0.247 505 V C 2.700 178.626 176.094 -0.279 0.000 1.050 505 V CA 1.882 63.819 62.300 -0.606 0.000 1.010 505 V CB -0.627 30.260 31.823 -1.560 0.000 0.637 505 V HN 0.371 nan 8.190 nan 0.000 0.444 506 R N 0.006 120.362 120.500 -0.239 0.000 2.080 506 R HA -0.204 4.135 4.340 -0.001 0.000 0.236 506 R C 2.343 178.647 176.300 0.006 0.000 1.137 506 R CA 1.929 57.997 56.100 -0.054 0.000 0.943 506 R CB -0.575 29.740 30.300 0.025 0.000 0.846 506 R HN 0.501 nan 8.270 nan 0.000 0.431 507 A N 0.020 122.809 122.820 -0.052 0.000 1.883 507 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 507 A C 2.083 179.601 177.584 -0.110 0.000 1.186 507 A CA 1.426 53.398 52.037 -0.109 0.000 0.624 507 A CB -0.948 17.919 19.000 -0.222 0.000 0.822 507 A HN 0.520 nan 8.150 nan 0.000 0.444 508 Y N -0.276 120.030 120.300 0.011 0.000 2.224 508 Y HA -0.110 4.440 4.550 -0.001 0.000 0.289 508 Y C 2.920 178.979 175.900 0.265 0.000 1.146 508 Y CA 0.959 59.145 58.100 0.144 0.000 1.182 508 Y CB -0.240 38.361 38.460 0.236 0.000 0.983 508 Y HN 0.358 nan 8.280 nan 0.000 0.524 509 A N -1.219 121.779 122.820 0.297 0.000 1.933 509 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 509 A C 2.393 179.900 177.584 -0.128 0.000 1.175 509 A CA 2.000 54.054 52.037 0.029 0.000 0.628 509 A CB -1.013 17.851 19.000 -0.226 0.000 0.814 509 A HN 0.382 nan 8.150 nan 0.000 0.444 510 S N -1.187 114.541 115.700 0.046 0.000 2.387 510 S HA -0.110 4.360 4.470 -0.001 0.000 0.226 510 S C 2.192 176.851 174.600 0.100 0.000 1.026 510 S CA 1.167 59.505 58.200 0.230 0.000 0.972 510 S CB -0.322 63.044 63.200 0.277 0.000 0.814 510 S HN 0.603 nan 8.310 nan 0.000 0.477 511 R N 0.265 120.761 120.500 -0.007 0.000 2.115 511 R HA 0.055 4.395 4.340 -0.001 0.000 0.226 511 R C 2.331 178.585 176.300 -0.076 0.000 1.100 511 R CA 1.078 57.119 56.100 -0.098 0.000 0.980 511 R CB -0.447 29.666 30.300 -0.311 0.000 0.875 511 R HN 0.456 nan 8.270 nan 0.000 0.445 512 A N 0.217 122.983 122.820 -0.091 0.000 1.933 512 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 512 A C 1.878 179.072 177.584 -0.650 0.000 1.175 512 A CA 1.034 52.659 52.037 -0.686 0.000 0.628 512 A CB -0.613 17.764 19.000 -1.039 0.000 0.814 512 A HN 0.469 nan 8.150 nan 0.000 0.444 513 F N 0.655 120.358 119.950 -0.411 0.000 2.113 513 F HA -0.074 4.453 4.527 -0.001 0.000 0.297 513 F C 2.031 177.708 175.800 -0.205 0.000 1.103 513 F CA 1.909 59.767 58.000 -0.237 0.000 1.248 513 F CB -0.096 38.887 39.000 -0.028 0.000 0.999 513 F HN 0.062 nan 8.300 nan 0.000 0.475 514 K N -0.253 120.138 120.400 -0.015 0.000 2.519 514 K HA -0.178 4.141 4.320 -0.001 0.000 0.196 514 K C 1.612 178.054 176.600 -0.263 0.000 1.041 514 K CA 0.941 57.159 56.287 -0.115 0.000 0.954 514 K CB -0.022 32.445 32.500 -0.054 0.000 0.774 514 K HN 0.153 nan 8.250 nan 0.000 0.480 515 K N 0.494 120.711 120.400 -0.305 0.000 2.287 515 K HA 0.200 4.519 4.320 -0.001 0.000 0.199 515 K C 1.570 178.022 176.600 -0.247 0.000 1.061 515 K CA 0.204 56.337 56.287 -0.257 0.000 0.976 515 K CB 0.311 32.787 32.500 -0.041 0.000 0.898 515 K HN -0.048 nan 8.250 nan 0.000 0.492 516 I N 0.309 120.672 120.570 -0.344 0.000 2.335 516 I HA -0.262 3.907 4.170 -0.001 0.000 0.251 516 I C 1.704 177.577 176.117 -0.407 0.000 1.129 516 I CA 0.820 61.952 61.300 -0.281 0.000 1.402 516 I CB -0.145 37.658 38.000 -0.329 0.000 1.069 516 I HN -0.095 nan 8.210 nan 0.000 0.424 517 V N 0.289 119.876 119.914 -0.544 0.000 2.255 517 V HA -0.237 3.883 4.120 -0.001 0.000 0.243 517 V C 2.499 178.349 176.094 -0.408 0.000 1.038 517 V CA 2.420 64.405 62.300 -0.526 0.000 1.008 517 V CB -0.953 30.549 31.823 -0.534 0.000 0.645 517 V HN 0.408 nan 8.190 nan 0.000 0.449 518 T N -0.469 113.811 114.554 -0.457 0.000 2.685 518 T HA -0.253 4.097 4.350 -0.001 0.000 0.268 518 T C 1.111 175.497 174.700 -0.523 0.000 1.034 518 T CA 2.081 63.844 62.100 -0.560 0.000 1.149 518 T CB -0.423 67.937 68.868 -0.846 0.000 0.860 518 T HN 0.616 nan 8.240 nan 0.000 0.449 519 Y N 0.937 121.149 120.300 -0.147 0.000 2.774 519 Y HA 0.415 4.965 4.550 -0.001 0.000 0.305 519 Y C 0.567 176.384 175.900 -0.139 0.000 1.067 519 Y CA -1.027 56.998 58.100 -0.125 0.000 1.304 519 Y CB 0.102 38.475 38.460 -0.144 0.000 1.209 519 Y HN -0.024 nan 8.280 nan 0.000 0.543 520 K N 1.227 121.557 120.400 -0.117 0.000 2.436 520 K HA 0.370 4.690 4.320 -0.001 0.000 0.275 520 K C 0.568 177.118 176.600 -0.084 0.000 0.999 520 K CA 0.313 56.478 56.287 -0.203 0.000 0.980 520 K CB 0.392 32.660 32.500 -0.386 0.000 0.919 520 K HN 0.455 nan 8.250 nan 0.000 0.484 521 G N 1.078 109.850 108.800 -0.047 0.000 3.222 521 G HA2 0.385 4.344 3.960 -0.001 0.000 0.263 521 G HA3 0.385 4.344 3.960 -0.001 0.000 0.263 521 G C 0.457 175.385 174.900 0.047 0.000 1.312 521 G CA -0.339 44.761 45.100 0.000 0.000 0.934 521 G HN 0.667 nan 8.290 nan 0.000 0.577 522 G N -0.656 108.169 108.800 0.041 0.000 2.430 522 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.216 522 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.216 522 G C 1.309 176.250 174.900 0.068 0.000 1.146 522 G CA 0.548 45.679 45.100 0.052 0.000 0.793 522 G HN 0.468 nan 8.290 nan 0.000 0.537 523 K N -0.293 120.146 120.400 0.065 0.000 2.487 523 K HA 0.102 4.421 4.320 -0.001 0.000 0.192 523 K C 0.064 176.713 176.600 0.081 0.000 1.027 523 K CA -0.581 55.742 56.287 0.059 0.000 1.054 523 K CB 0.011 32.539 32.500 0.047 0.000 0.824 523 K HN 0.379 nan 8.250 nan 0.000 0.510 524 Y N 1.629 121.918 120.300 -0.018 0.000 2.511 524 Y HA -0.102 4.448 4.550 -0.001 0.000 0.332 524 Y C 0.974 176.877 175.900 0.005 0.000 1.177 524 Y CA 0.282 58.370 58.100 -0.021 0.000 1.422 524 Y CB 0.510 38.948 38.460 -0.036 0.000 1.271 524 Y HN -0.121 nan 8.280 nan 0.000 0.550 525 R N 3.416 123.494 120.500 -0.704 0.000 2.107 525 R HA 0.248 4.588 4.340 -0.001 0.000 0.195 525 R C -0.489 175.269 176.300 -0.903 0.000 1.214 525 R CA 0.169 55.929 56.100 -0.567 0.000 1.129 525 R CB 0.118 30.301 30.300 -0.195 0.000 1.045 525 R HN 0.654 nan 8.270 nan 0.000 0.489 526 K N 1.117 121.027 120.400 -0.816 0.000 2.385 526 K HA 0.057 4.376 4.320 -0.001 0.000 0.341 526 K C -1.477 175.200 176.600 0.129 0.000 1.328 526 K CA -0.109 55.972 56.287 -0.344 0.000 1.154 526 K CB 0.981 33.373 32.500 -0.180 0.000 1.409 526 K HN 0.019 nan 8.250 nan 0.000 0.464 527 V N 1.227 121.350 119.914 0.349 0.000 2.259 527 V HA 0.402 4.521 4.120 -0.001 0.000 0.267 527 V C 0.322 176.732 176.094 0.526 0.000 1.051 527 V CA -0.341 62.243 62.300 0.473 0.000 0.830 527 V CB 0.284 32.307 31.823 0.333 0.000 1.080 527 V HN 0.686 nan 8.190 nan 0.000 0.467 528 T N 0.993 115.805 114.554 0.430 0.000 2.853 528 T HA 0.202 4.551 4.350 -0.001 0.000 0.298 528 T C 0.699 175.568 174.700 0.281 0.000 0.978 528 T CA 0.036 62.337 62.100 0.334 0.000 1.152 528 T CB 0.629 69.647 68.868 0.249 0.000 0.914 528 T HN 0.607 nan 8.240 nan 0.000 0.539 529 F N 2.537 122.473 119.950 -0.023 0.000 2.111 529 F HA -0.256 4.271 4.527 -0.001 0.000 0.300 529 F C 2.468 178.243 175.800 -0.041 0.000 1.088 529 F CA 2.251 60.131 58.000 -0.200 0.000 1.243 529 F CB -0.332 38.367 39.000 -0.503 0.000 0.996 529 F HN 0.714 nan 8.300 nan 0.000 0.483 530 Q N 0.196 120.072 119.800 0.127 0.000 2.050 530 Q HA -0.239 4.101 4.340 -0.001 0.000 0.202 530 Q C 2.525 178.499 176.000 -0.043 0.000 0.980 530 Q CA 2.309 58.142 55.803 0.050 0.000 0.840 530 Q CB -1.215 27.581 28.738 0.097 0.000 0.898 530 Q HN 0.620 nan 8.270 nan 0.000 0.424 531 C N -0.377 118.908 119.300 -0.025 0.000 2.401 531 C HA -0.146 4.313 4.460 -0.001 0.000 0.276 531 C C 2.462 177.401 174.990 -0.085 0.000 1.233 531 C CA 1.166 60.110 59.018 -0.124 0.000 1.753 531 C CB -1.244 26.440 27.740 -0.093 0.000 2.029 531 C HN 0.676 nan 8.230 nan 0.000 0.478 532 L N 0.493 121.726 121.223 0.016 0.000 2.046 532 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 532 L C 2.861 179.803 176.870 0.120 0.000 1.077 532 L CA 2.063 56.958 54.840 0.092 0.000 0.747 532 L CB -0.766 41.201 42.059 -0.154 0.000 0.896 532 L HN 0.382 nan 8.230 nan 0.000 0.432 533 K N -0.264 120.054 120.400 -0.136 0.000 2.057 533 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 533 K C 2.261 178.928 176.600 0.112 0.000 1.049 533 K CA 1.555 57.783 56.287 -0.097 0.000 0.931 533 K CB 0.067 32.453 32.500 -0.190 0.000 0.714 533 K HN 0.174 nan 8.250 nan 0.000 0.440 534 S N 0.981 116.730 115.700 0.082 0.000 2.368 534 S HA -0.100 4.370 4.470 -0.001 0.000 0.225 534 S C 1.868 176.537 174.600 0.115 0.000 1.030 534 S CA 1.094 59.354 58.200 0.099 0.000 0.999 534 S CB -0.170 62.992 63.200 -0.063 0.000 0.844 534 S HN 0.249 nan 8.310 nan 0.000 0.459 535 I N 1.630 122.247 120.570 0.077 0.000 2.315 535 I HA -0.191 3.979 4.170 -0.001 0.000 0.248 535 I C 2.662 178.944 176.117 0.275 0.000 1.117 535 I CA 1.011 62.410 61.300 0.165 0.000 1.404 535 I CB -0.420 37.699 38.000 0.198 0.000 1.071 535 I HN 0.269 nan 8.210 nan 0.000 0.419 536 A N 0.101 123.037 122.820 0.193 0.000 1.902 536 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 536 A C 2.035 179.657 177.584 0.065 0.000 1.181 536 A CA 1.319 53.360 52.037 0.006 0.000 0.623 536 A CB -1.165 17.832 19.000 -0.005 0.000 0.818 536 A HN 0.547 nan 8.150 nan 0.000 0.443 537 W N -0.013 121.334 121.300 0.078 0.000 2.342 537 W HA -0.155 4.505 4.660 -0.001 0.000 0.297 537 W C 2.589 179.161 176.519 0.088 0.000 1.213 537 W CA 1.017 58.378 57.345 0.026 0.000 1.251 537 W CB -0.019 29.419 29.460 -0.037 0.000 1.136 537 W HN 0.210 nan 8.180 nan 0.000 0.526 538 R N 0.056 120.765 120.500 0.349 0.000 2.081 538 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 538 R C 2.201 178.663 176.300 0.270 0.000 1.131 538 R CA 1.529 57.816 56.100 0.311 0.000 0.960 538 R CB -1.543 28.964 30.300 0.344 0.000 0.856 538 R HN 0.244 nan 8.270 nan 0.000 0.436 539 A N 0.913 123.826 122.820 0.155 0.000 1.865 539 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 539 A C 2.133 179.486 177.584 -0.384 0.000 1.191 539 A CA 1.407 53.202 52.037 -0.404 0.000 0.623 539 A CB -0.804 17.773 19.000 -0.706 0.000 0.826 539 A HN 0.199 nan 8.150 nan 0.000 0.444 540 F N -0.144 119.634 119.950 -0.287 0.000 2.095 540 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 540 F C 2.211 177.908 175.800 -0.172 0.000 1.104 540 F CA 1.628 59.462 58.000 -0.276 0.000 1.232 540 F CB -0.642 38.197 39.000 -0.268 0.000 0.987 540 F HN 0.104 nan 8.300 nan 0.000 0.475 541 L N -0.354 120.957 121.223 0.146 0.000 1.997 541 L HA -0.333 4.006 4.340 -0.001 0.000 0.216 541 L C 2.727 179.603 176.870 0.009 0.000 1.074 541 L CA 1.462 56.355 54.840 0.089 0.000 0.763 541 L CB -1.029 41.099 42.059 0.115 0.000 0.890 541 L HN 0.196 nan 8.230 nan 0.000 0.434 542 A N -0.840 121.958 122.820 -0.036 0.000 1.908 542 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 542 A C 2.290 179.778 177.584 -0.161 0.000 1.181 542 A CA 2.104 54.091 52.037 -0.084 0.000 0.627 542 A CB -0.811 18.124 19.000 -0.108 0.000 0.818 542 A HN 0.235 nan 8.150 nan 0.000 0.445 543 V N -0.605 119.128 119.914 -0.301 0.000 2.302 543 V HA -0.160 3.960 4.120 -0.001 0.000 0.243 543 V C 2.402 178.429 176.094 -0.112 0.000 1.036 543 V CA 1.626 63.703 62.300 -0.372 0.000 1.020 543 V CB -0.724 30.656 31.823 -0.739 0.000 0.657 543 V HN 0.465 nan 8.190 nan 0.000 0.453 544 L N 0.039 121.210 121.223 -0.087 0.000 2.189 544 L HA -0.189 4.151 4.340 -0.001 0.000 0.214 544 L C 2.254 179.239 176.870 0.192 0.000 1.097 544 L CA 1.779 56.632 54.840 0.023 0.000 0.764 544 L CB -0.913 41.080 42.059 -0.110 0.000 0.900 544 L HN 0.301 nan 8.230 nan 0.000 0.436 545 K N -1.035 119.418 120.400 0.088 0.000 2.288 545 K HA -0.054 4.265 4.320 -0.001 0.000 0.201 545 K C 2.008 178.659 176.600 0.086 0.000 1.048 545 K CA 0.550 56.887 56.287 0.084 0.000 0.956 545 K CB -0.061 32.465 32.500 0.044 0.000 0.746 545 K HN 0.253 nan 8.250 nan 0.000 0.461 546 R N 0.298 120.854 120.500 0.093 0.000 2.285 546 R HA -0.010 4.329 4.340 -0.001 0.000 0.213 546 R C 0.972 177.331 176.300 0.099 0.000 1.068 546 R CA 0.610 56.766 56.100 0.092 0.000 1.004 546 R CB 0.100 30.470 30.300 0.117 0.000 0.873 546 R HN -0.020 nan 8.270 nan 0.000 0.467 547 R N 0.814 121.396 120.500 0.137 0.000 2.738 547 R HA 0.062 4.402 4.340 -0.001 0.000 0.280 547 R C 0.253 176.577 176.300 0.039 0.000 1.456 547 R CA 0.001 56.131 56.100 0.051 0.000 1.612 547 R CB 0.493 30.779 30.300 -0.025 0.000 1.286 547 R HN 0.064 nan 8.270 nan 0.000 0.660 548 T N -1.941 112.643 114.554 0.049 0.000 3.155 548 T HA -0.131 4.219 4.350 -0.001 0.000 0.264 548 T C 1.490 176.192 174.700 0.003 0.000 1.160 548 T CA 0.966 63.096 62.100 0.049 0.000 1.075 548 T CB 0.020 68.912 68.868 0.039 0.000 0.921 548 T HN 0.512 nan 8.240 nan 0.000 0.533 549 E N 1.857 122.029 120.200 -0.046 0.000 2.033 549 E HA -0.047 4.303 4.350 -0.001 0.000 0.189 549 E C 1.974 178.508 176.600 -0.109 0.000 0.979 549 E CA 0.886 57.244 56.400 -0.070 0.000 0.802 549 E CB -0.472 29.182 29.700 -0.077 0.000 0.763 549 E HN 0.583 nan 8.360 nan 0.000 0.449 550 I N -0.596 119.841 120.570 -0.221 0.000 3.035 550 I HA -0.051 4.118 4.170 -0.001 0.000 0.271 550 I C 1.654 177.645 176.117 -0.209 0.000 1.190 550 I CA 0.401 61.523 61.300 -0.297 0.000 1.472 550 I CB -0.023 37.687 38.000 -0.483 0.000 1.116 550 I HN -0.008 nan 8.210 nan 0.000 0.443 551 Y N 0.369 120.650 120.300 -0.032 0.000 2.466 551 Y HA 0.041 4.590 4.550 -0.001 0.000 0.272 551 Y C 2.227 178.130 175.900 0.005 0.000 1.169 551 Y CA -0.436 57.662 58.100 -0.003 0.000 1.285 551 Y CB 0.127 38.609 38.460 0.037 0.000 1.078 551 Y HN -0.007 nan 8.280 nan 0.000 0.523 552 K N 1.337 121.802 120.400 0.108 0.000 2.052 552 K HA -0.202 4.118 4.320 -0.001 0.000 0.215 552 K C 2.199 178.831 176.600 0.055 0.000 1.053 552 K CA 2.106 58.431 56.287 0.063 0.000 0.934 552 K CB -0.858 31.654 32.500 0.021 0.000 0.717 552 K HN 0.320 nan 8.250 nan 0.000 0.450 553 G N 0.451 109.277 108.800 0.044 0.000 2.404 553 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.215 553 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.215 553 G C 1.436 176.357 174.900 0.036 0.000 1.174 553 G CA 0.855 45.969 45.100 0.023 0.000 0.780 553 G HN 0.317 nan 8.290 nan 0.000 0.537 554 L N 0.882 122.159 121.223 0.090 0.000 2.079 554 L HA 0.043 4.382 4.340 -0.001 0.000 0.210 554 L C 2.701 179.635 176.870 0.108 0.000 1.081 554 L CA 1.225 56.141 54.840 0.127 0.000 0.752 554 L CB -0.397 41.771 42.059 0.182 0.000 0.896 554 L HN 0.287 nan 8.230 nan 0.000 0.433 555 I N -0.541 120.087 120.570 0.096 0.000 2.127 555 I HA -0.324 3.845 4.170 -0.001 0.000 0.241 555 I C 2.038 178.170 176.117 0.026 0.000 1.075 555 I CA 1.550 62.892 61.300 0.071 0.000 1.334 555 I CB -0.569 37.478 38.000 0.078 0.000 1.040 555 I HN 0.256 nan 8.210 nan 0.000 0.405 556 D N 0.377 120.781 120.400 0.006 0.000 2.117 556 D HA -0.182 4.457 4.640 -0.001 0.000 0.197 556 D C 2.205 178.464 176.300 -0.068 0.000 0.987 556 D CA 1.032 55.015 54.000 -0.029 0.000 0.829 556 D CB -0.324 40.456 40.800 -0.032 0.000 0.961 556 D HN 0.200 nan 8.370 nan 0.000 0.460 557 R N 0.248 120.698 120.500 -0.083 0.000 2.080 557 R HA -0.116 4.224 4.340 -0.001 0.000 0.236 557 R C 2.458 178.661 176.300 -0.163 0.000 1.137 557 R CA 1.052 57.045 56.100 -0.179 0.000 0.943 557 R CB -0.384 29.769 30.300 -0.244 0.000 0.846 557 R HN 0.176 nan 8.270 nan 0.000 0.431 558 I N 0.926 121.456 120.570 -0.066 0.000 2.151 558 I HA -0.322 3.847 4.170 -0.001 0.000 0.243 558 I C 2.044 178.023 176.117 -0.230 0.000 1.080 558 I CA 1.549 62.734 61.300 -0.192 0.000 1.339 558 I CB -0.214 37.718 38.000 -0.113 0.000 1.039 558 I HN 0.167 nan 8.210 nan 0.000 0.409 559 K N -0.384 119.941 120.400 -0.125 0.000 2.439 559 K HA -0.057 4.263 4.320 -0.001 0.000 0.197 559 K C 2.042 178.574 176.600 -0.113 0.000 1.041 559 K CA 0.955 57.180 56.287 -0.103 0.000 0.970 559 K CB 0.051 32.518 32.500 -0.055 0.000 0.773 559 K HN 0.218 nan 8.250 nan 0.000 0.479 560 S N 0.038 115.658 115.700 -0.134 0.000 2.665 560 S HA 0.100 4.570 4.470 -0.001 0.000 0.240 560 S C 1.666 176.178 174.600 -0.147 0.000 1.081 560 S CA -0.201 57.923 58.200 -0.126 0.000 0.887 560 S CB 0.341 63.469 63.200 -0.120 0.000 0.805 560 S HN 0.146 nan 8.310 nan 0.000 0.486 561 R N 0.372 120.758 120.500 -0.190 0.000 2.280 561 R HA 0.244 4.583 4.340 -0.001 0.000 0.195 561 R C -0.589 175.622 176.300 -0.148 0.000 0.935 561 R CA 0.504 56.495 56.100 -0.183 0.000 1.033 561 R CB 0.347 30.465 30.300 -0.304 0.000 0.964 561 R HN 0.280 nan 8.270 nan 0.000 0.489 562 E N 0.565 120.619 120.200 -0.243 0.000 2.317 562 E HA 0.225 4.575 4.350 -0.001 0.000 0.270 562 E C -1.222 175.246 176.600 -0.220 0.000 0.885 562 E CA -0.707 55.500 56.400 -0.320 0.000 0.760 562 E CB 2.152 31.333 29.700 -0.866 0.000 1.227 562 E HN -0.024 nan 8.360 nan 0.000 0.434 563 K N 2.134 122.458 120.400 -0.128 0.000 2.379 563 K HA 0.239 4.558 4.320 -0.001 0.000 0.284 563 K C 0.845 177.407 176.600 -0.064 0.000 1.044 563 K CA 0.090 56.331 56.287 -0.077 0.000 0.974 563 K CB 0.793 33.272 32.500 -0.034 0.000 0.962 563 K HN 0.338 nan 8.250 nan 0.000 0.474 564 L N 1.390 122.572 121.223 -0.067 0.000 2.547 564 L HA 0.017 4.357 4.340 -0.001 0.000 0.218 564 L C 0.921 177.738 176.870 -0.088 0.000 1.048 564 L CA -0.046 54.767 54.840 -0.045 0.000 0.859 564 L CB 0.115 42.151 42.059 -0.037 0.000 1.128 564 L HN 0.690 nan 8.230 nan 0.000 0.483 565 T N 1.584 116.073 114.554 -0.108 0.000 2.822 565 T HA 0.111 4.461 4.350 -0.001 0.000 0.288 565 T C 0.056 174.608 174.700 -0.246 0.000 0.991 565 T CA -0.221 61.782 62.100 -0.163 0.000 1.176 565 T CB 0.086 68.877 68.868 -0.129 0.000 0.951 565 T HN 0.185 nan 8.240 nan 0.000 0.526 566 M N 1.826 121.174 119.600 -0.420 0.000 2.238 566 M HA 0.487 4.967 4.480 -0.001 0.000 0.350 566 M C -0.615 175.191 176.300 -0.823 0.000 1.138 566 M CA -0.769 54.151 55.300 -0.632 0.000 1.040 566 M CB 1.828 33.901 32.600 -0.879 0.000 1.639 566 M HN 0.430 nan 8.290 nan 0.000 0.451 567 K N 5.238 125.295 120.400 -0.572 0.000 2.385 567 K HA 0.369 4.688 4.320 -0.001 0.000 0.229 567 K C -1.291 175.087 176.600 -0.371 0.000 1.089 567 K CA -0.208 55.787 56.287 -0.487 0.000 1.060 567 K CB 0.068 32.386 32.500 -0.305 0.000 1.698 567 K HN 0.708 nan 8.250 nan 0.000 0.469 568 F N 0.011 119.778 119.950 -0.305 0.000 2.406 568 F HA 0.255 4.781 4.527 -0.001 0.000 0.358 568 F C -0.045 175.738 175.800 -0.029 0.000 1.161 568 F CA -1.417 56.491 58.000 -0.154 0.000 1.185 568 F CB -0.191 38.522 39.000 -0.477 0.000 1.421 568 F HN 0.288 nan 8.300 nan 0.000 0.576 569 H N 3.309 122.541 119.070 0.271 0.000 3.596 569 H HA 0.080 4.636 4.556 -0.001 0.000 0.231 569 H C -0.399 175.003 175.328 0.123 0.000 1.234 569 H CA 0.668 56.811 56.048 0.158 0.000 1.498 569 H CB -0.360 29.451 29.762 0.082 0.000 1.668 569 H HN 0.635 nan 8.280 nan 0.000 0.555 570 D N 1.757 122.259 120.400 0.170 0.000 2.198 570 D HA -0.020 4.619 4.640 -0.001 0.000 0.147 570 D C 0.815 177.118 176.300 0.005 0.000 1.149 570 D CA -0.137 53.914 54.000 0.085 0.000 1.107 570 D CB -0.039 40.822 40.800 0.103 0.000 2.198 570 D HN 0.578 nan 8.370 nan 0.000 0.584 571 G N 2.016 110.824 108.800 0.014 0.000 2.776 571 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.209 571 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.209 571 G C 0.971 175.852 174.900 -0.032 0.000 1.145 571 G CA 0.307 45.403 45.100 -0.007 0.000 0.791 571 G HN 0.438 nan 8.290 nan 0.000 0.530 572 E N -0.203 119.976 120.200 -0.035 0.000 2.502 572 E HA 0.030 4.379 4.350 -0.001 0.000 0.194 572 E C 0.454 177.020 176.600 -0.056 0.000 1.062 572 E CA -0.064 56.319 56.400 -0.028 0.000 0.867 572 E CB 0.645 30.343 29.700 -0.003 0.000 0.888 572 E HN 0.250 nan 8.360 nan 0.000 0.510 573 V N 2.472 122.298 119.914 -0.147 0.000 2.333 573 V HA 0.094 4.213 4.120 -0.001 0.000 0.274 573 V C -0.696 175.295 176.094 -0.172 0.000 1.028 573 V CA -0.726 61.447 62.300 -0.210 0.000 0.851 573 V CB 1.272 32.793 31.823 -0.503 0.000 1.000 573 V HN -0.135 nan 8.190 nan 0.000 0.456 574 D N 5.993 126.374 120.400 -0.031 0.000 2.385 574 D HA 0.246 4.885 4.640 -0.001 0.000 0.260 574 D C 1.245 177.641 176.300 0.160 0.000 1.326 574 D CA 0.720 54.745 54.000 0.041 0.000 1.023 574 D CB 1.255 42.073 40.800 0.031 0.000 1.083 574 D HN 0.725 nan 8.370 nan 0.000 0.517 575 A N 3.066 126.015 122.820 0.216 0.000 2.042 575 A HA -0.239 4.081 4.320 -0.001 0.000 0.222 575 A C 2.182 180.016 177.584 0.417 0.000 1.167 575 A CA 1.923 54.252 52.037 0.487 0.000 0.649 575 A CB -0.670 18.616 19.000 0.478 0.000 0.809 575 A HN 0.620 nan 8.150 nan 0.000 0.457 576 S N -2.236 113.599 115.700 0.225 0.000 2.537 576 S HA -0.177 4.293 4.470 -0.001 0.000 0.240 576 S C 1.326 175.980 174.600 0.090 0.000 0.981 576 S CA 1.087 59.372 58.200 0.142 0.000 0.948 576 S CB -0.723 62.539 63.200 0.103 0.000 0.759 576 S HN 0.658 nan 8.310 nan 0.000 0.531 577 Y N 0.639 120.863 120.300 -0.128 0.000 2.470 577 Y HA 0.378 4.928 4.550 -0.001 0.000 0.302 577 Y C 0.221 175.485 175.900 -1.060 0.000 1.194 577 Y CA -0.365 57.456 58.100 -0.464 0.000 1.271 577 Y CB -0.056 38.094 38.460 -0.517 0.000 1.092 577 Y HN 0.305 nan 8.280 nan 0.000 0.513 578 F N -3.849 115.825 119.950 -0.460 0.000 2.871 578 F HA 0.132 4.658 4.527 -0.001 0.000 0.344 578 F C 1.535 177.130 175.800 -0.342 0.000 1.078 578 F CA -0.140 57.338 58.000 -0.870 0.000 1.149 578 F CB -0.322 38.351 39.000 -0.544 0.000 1.087 578 F HN 0.088 nan 8.300 nan 0.000 0.557 579 C N 0.028 119.315 119.300 -0.022 0.000 2.611 579 C HA 0.176 4.636 4.460 -0.001 0.000 0.282 579 C C 1.183 176.196 174.990 0.038 0.000 1.321 579 C CA -0.138 58.903 59.018 0.039 0.000 1.747 579 C CB -1.050 26.718 27.740 0.047 0.000 2.124 579 C HN 0.315 nan 8.230 nan 0.000 0.531 580 K N 0.346 120.751 120.400 0.007 0.000 2.303 580 K HA 0.683 5.002 4.320 -0.001 0.000 0.233 580 K C -1.016 175.598 176.600 0.024 0.000 1.046 580 K CA -0.683 55.615 56.287 0.018 0.000 0.895 580 K CB 0.689 33.199 32.500 0.017 0.000 1.220 580 K HN -0.065 nan 8.250 nan 0.000 0.470 581 L N 2.567 123.795 121.223 0.008 0.000 2.265 581 L HA 0.388 4.728 4.340 -0.001 0.000 0.288 581 L C -2.399 174.493 176.870 0.036 0.000 1.058 581 L CA -2.000 52.837 54.840 -0.005 0.000 0.809 581 L CB 0.589 42.639 42.059 -0.014 0.000 1.179 581 L HN 0.584 nan 8.230 nan 0.000 0.429 582 P HA 0.027 nan 4.420 nan 0.000 0.267 582 P C -0.149 177.279 177.300 0.214 0.000 1.200 582 P CA -0.035 63.171 63.100 0.176 0.000 0.772 582 P CB 0.597 32.458 31.700 0.268 0.000 0.855 583 E N 2.422 122.736 120.200 0.191 0.000 2.265 583 E HA -0.158 4.191 4.350 -0.001 0.000 0.196 583 E C 1.426 178.122 176.600 0.159 0.000 0.996 583 E CA 1.162 57.658 56.400 0.160 0.000 0.832 583 E CB -0.214 29.604 29.700 0.198 0.000 0.756 583 E HN 0.583 nan 8.360 nan 0.000 0.491 584 K N 0.075 120.519 120.400 0.072 0.000 2.103 584 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 584 K C 1.154 177.554 176.600 -0.334 0.000 1.048 584 K CA 1.125 57.295 56.287 -0.196 0.000 0.930 584 K CB -0.187 32.043 32.500 -0.451 0.000 0.716 584 K HN 0.129 nan 8.250 nan 0.000 0.444 585 F N 0.305 120.309 119.950 0.090 0.000 2.750 585 F HA 0.302 4.829 4.527 -0.001 0.000 0.297 585 F C 1.788 177.617 175.800 0.048 0.000 1.138 585 F CA -0.556 57.500 58.000 0.093 0.000 1.346 585 F CB 0.202 39.322 39.000 0.200 0.000 0.965 585 F HN -0.130 nan 8.300 nan 0.000 0.514 586 R N 0.092 120.621 120.500 0.048 0.000 2.140 586 R HA 0.091 4.431 4.340 -0.001 0.000 0.213 586 R C 0.250 176.269 176.300 -0.468 0.000 1.059 586 R CA 1.011 56.931 56.100 -0.301 0.000 1.000 586 R CB 0.059 29.968 30.300 -0.652 0.000 0.910 586 R HN 0.226 nan 8.270 nan 0.000 0.455 587 F N 1.742 121.730 119.950 0.063 0.000 2.942 587 F HA 0.248 4.775 4.527 -0.001 0.000 0.324 587 F C -0.482 175.338 175.800 0.033 0.000 1.265 587 F CA -0.892 57.132 58.000 0.040 0.000 1.255 587 F CB 1.032 40.045 39.000 0.022 0.000 1.048 587 F HN -0.232 nan 8.300 nan 0.000 0.512 588 V N -1.869 118.109 119.914 0.108 0.000 2.581 588 V HA 0.552 4.671 4.120 -0.001 0.000 0.303 588 V C -0.067 176.034 176.094 0.012 0.000 1.041 588 V CA -1.305 61.021 62.300 0.044 0.000 0.907 588 V CB 1.717 33.493 31.823 -0.078 0.000 0.994 588 V HN -0.020 nan 8.190 nan 0.000 0.442 589 K N 3.483 123.879 120.400 -0.007 0.000 2.249 589 K HA 0.480 4.800 4.320 -0.001 0.000 0.280 589 K C 0.247 176.833 176.600 -0.024 0.000 1.033 589 K CA -0.112 56.172 56.287 -0.006 0.000 0.946 589 K CB 1.793 34.288 32.500 -0.008 0.000 1.005 589 K HN 0.941 nan 8.250 nan 0.000 0.469 590 I N -0.832 119.749 120.570 0.017 0.000 3.833 590 I HA 0.275 4.445 4.170 -0.001 0.000 0.328 590 I C -0.473 175.669 176.117 0.041 0.000 1.554 590 I CA -0.558 60.768 61.300 0.044 0.000 1.116 590 I CB 0.342 38.407 38.000 0.109 0.000 1.182 590 I HN 0.135 nan 8.210 nan 0.000 0.459 591 N N 2.123 120.838 118.700 0.025 0.000 2.336 591 N HA 0.383 5.122 4.740 -0.001 0.000 0.290 591 N C -1.051 174.469 175.510 0.018 0.000 1.058 591 N CA -0.569 52.493 53.050 0.021 0.000 0.865 591 N CB 2.530 41.027 38.487 0.017 0.000 1.581 591 N HN 0.178 nan 8.380 nan 0.000 0.480 592 R N 1.317 121.828 120.500 0.018 0.000 2.370 592 R HA 0.164 4.503 4.340 -0.001 0.000 0.309 592 R C -0.134 176.174 176.300 0.014 0.000 1.059 592 R CA 0.349 56.461 56.100 0.019 0.000 0.981 592 R CB 0.532 30.841 30.300 0.014 0.000 0.972 592 R HN 0.266 nan 8.270 nan 0.000 0.437 593 K N 2.704 123.114 120.400 0.017 0.000 2.579 593 K HA 0.271 4.591 4.320 -0.001 0.000 0.225 593 K C -0.905 175.698 176.600 0.005 0.000 0.992 593 K CA -0.476 55.816 56.287 0.009 0.000 1.018 593 K CB 2.006 34.513 32.500 0.011 0.000 1.249 593 K HN 0.541 nan 8.250 nan 0.000 0.489 594 A N 1.148 123.964 122.820 -0.006 0.000 2.409 594 A HA 0.252 4.572 4.320 -0.001 0.000 0.262 594 A C 0.874 178.440 177.584 -0.030 0.000 1.113 594 A CA 0.101 52.123 52.037 -0.025 0.000 0.790 594 A CB 0.707 19.682 19.000 -0.041 0.000 1.046 594 A HN 0.660 nan 8.150 nan 0.000 0.496 595 S N 1.535 117.211 115.700 -0.041 0.000 2.490 595 S HA 0.222 4.691 4.470 -0.001 0.000 0.280 595 S C 0.436 175.007 174.600 -0.049 0.000 1.048 595 S CA -0.128 58.054 58.200 -0.029 0.000 1.263 595 S CB -0.121 63.077 63.200 -0.002 0.000 1.053 595 S HN 0.567 nan 8.310 nan 0.000 0.538 596 I N 0.000 120.508 120.570 -0.103 0.000 2.984 596 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 596 I CA 0.000 61.178 61.300 -0.203 0.000 1.566 596 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 596 I HN 0.000 nan 8.210 nan 0.000 0.494