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 3kyl_1_A 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 0.000 175.979 176.300 -0.535 0.000 1.140 1 M CA 0.000 55.102 55.300 -0.330 0.000 0.988 1 M CB 0.000 32.523 32.600 -0.128 0.000 1.302 2 V N 3.448 123.139 119.914 -0.371 0.000 2.381 2 V HA 0.104 4.211 4.120 -0.021 0.000 0.257 2 V C 0.507 176.435 176.094 -0.277 0.000 1.057 2 V CA 0.533 62.653 62.300 -0.300 0.000 1.013 2 V CB -0.532 31.217 31.823 -0.123 0.000 1.069 2 V HN 0.436 nan 8.190 nan 0.000 0.484 3 H N 2.491 121.543 119.070 -0.030 0.000 2.592 3 H HA 0.293 4.836 4.556 -0.021 0.000 0.265 3 H C 0.087 175.640 175.328 0.375 0.000 0.955 3 H CA 0.113 56.272 56.048 0.184 0.000 1.175 3 H CB 0.261 30.172 29.762 0.248 0.000 1.433 3 H HN 0.577 nan 8.280 nan 0.000 0.537 4 Y N -0.012 120.331 120.300 0.072 0.000 2.387 4 Y HA 0.231 4.768 4.550 -0.021 0.000 0.330 4 Y C -0.910 175.148 175.900 0.263 0.000 1.133 4 Y CA -1.429 56.717 58.100 0.075 0.000 1.152 4 Y CB 1.507 39.986 38.460 0.032 0.000 1.215 4 Y HN 0.045 nan 8.280 nan 0.000 0.466 5 Y N 3.305 123.729 120.300 0.207 0.000 2.331 5 Y HA 0.437 4.974 4.550 -0.021 0.000 0.334 5 Y C -0.610 175.327 175.900 0.062 0.000 0.960 5 Y CA -1.374 56.829 58.100 0.171 0.000 1.130 5 Y CB 0.783 39.284 38.460 0.069 0.000 1.164 5 Y HN 0.552 nan 8.280 nan 0.000 0.458 6 R N 5.793 126.023 120.500 -0.450 0.000 2.438 6 R HA 0.229 4.556 4.340 -0.021 0.000 0.287 6 R C 0.558 176.483 176.300 -0.625 0.000 1.077 6 R CA -0.106 55.720 56.100 -0.457 0.000 1.034 6 R CB 0.693 30.727 30.300 -0.444 0.000 0.993 6 R HN 0.889 nan 8.270 nan 0.000 0.459 7 L N 1.242 122.266 121.223 -0.332 0.000 2.599 7 L HA 0.022 4.350 4.340 -0.021 0.000 0.230 7 L C 1.117 177.889 176.870 -0.163 0.000 1.141 7 L CA 0.220 54.940 54.840 -0.199 0.000 0.877 7 L CB -0.130 41.856 42.059 -0.121 0.000 1.009 7 L HN 0.524 nan 8.230 nan 0.000 0.447 8 S N 0.107 115.678 115.700 -0.215 0.000 2.573 8 S HA 0.105 4.562 4.470 -0.021 0.000 0.277 8 S C 0.645 175.170 174.600 -0.125 0.000 1.346 8 S CA -0.515 57.584 58.200 -0.169 0.000 1.034 8 S CB 0.713 63.791 63.200 -0.204 0.000 0.879 8 S HN 0.139 nan 8.310 nan 0.000 0.528 9 L N 4.227 125.409 121.223 -0.067 0.000 2.688 9 L HA 0.334 4.661 4.340 -0.021 0.000 0.234 9 L C 1.533 178.381 176.870 -0.036 0.000 1.192 9 L CA 0.737 55.566 54.840 -0.020 0.000 0.984 9 L CB -0.288 41.800 42.059 0.048 0.000 1.232 9 L HN 0.637 nan 8.230 nan 0.000 0.465 10 K N -1.887 118.468 120.400 -0.075 0.000 2.358 10 K HA 0.172 4.480 4.320 -0.021 0.000 0.200 10 K C 1.818 178.372 176.600 -0.077 0.000 1.030 10 K CA 0.135 56.383 56.287 -0.065 0.000 1.097 10 K CB 0.639 33.097 32.500 -0.070 0.000 0.862 10 K HN 0.115 nan 8.250 nan 0.000 0.534 11 S N 1.703 117.338 115.700 -0.107 0.000 2.562 11 S HA -0.018 4.440 4.470 -0.021 0.000 0.221 11 S C 0.489 175.062 174.600 -0.045 0.000 0.975 11 S CA -0.212 57.927 58.200 -0.103 0.000 0.918 11 S CB -0.010 63.068 63.200 -0.203 0.000 0.772 11 S HN 0.274 nan 8.310 nan 0.000 0.531 12 R N 2.328 122.804 120.500 -0.041 0.000 2.449 12 R HA 0.219 4.546 4.340 -0.021 0.000 0.296 12 R C 0.051 176.320 176.300 -0.052 0.000 1.047 12 R CA -0.355 55.721 56.100 -0.041 0.000 1.018 12 R CB -0.010 30.274 30.300 -0.025 0.000 0.962 12 R HN 0.426 nan 8.270 nan 0.000 0.428 13 Q N 2.251 121.999 119.800 -0.086 0.000 2.257 13 Q HA 0.347 4.675 4.340 -0.021 0.000 0.262 13 Q C -1.120 174.794 176.000 -0.144 0.000 0.997 13 Q CA -1.319 54.430 55.803 -0.090 0.000 0.873 13 Q CB 1.538 30.231 28.738 -0.075 0.000 1.312 13 Q HN 0.392 nan 8.270 nan 0.000 0.450 14 K N 1.141 121.477 120.400 -0.106 0.000 2.368 14 K HA 0.334 4.641 4.320 -0.021 0.000 0.282 14 K C -0.467 176.031 176.600 -0.170 0.000 1.035 14 K CA 0.128 56.344 56.287 -0.119 0.000 0.973 14 K CB 0.913 33.377 32.500 -0.060 0.000 0.957 14 K HN 0.649 nan 8.250 nan 0.000 0.474 15 A N 4.997 127.667 122.820 -0.251 0.000 2.409 15 A HA 0.354 4.661 4.320 -0.021 0.000 0.262 15 A C -2.000 175.514 177.584 -0.116 0.000 1.113 15 A CA -1.278 50.593 52.037 -0.276 0.000 0.790 15 A CB -0.346 18.370 19.000 -0.473 0.000 1.046 15 A HN 0.512 nan 8.150 nan 0.000 0.496 16 P HA 0.258 nan 4.420 nan 0.000 0.274 16 P C 0.517 177.815 177.300 -0.003 0.000 1.246 16 P CA -0.466 62.632 63.100 -0.004 0.000 0.795 16 P CB 0.658 32.372 31.700 0.024 0.000 1.006 17 K N 0.077 120.478 120.400 0.001 0.000 2.026 17 K HA -0.084 4.223 4.320 -0.021 0.000 0.208 17 K C 0.995 177.598 176.600 0.004 0.000 1.048 17 K CA 1.421 57.711 56.287 0.006 0.000 0.929 17 K CB -0.330 32.174 32.500 0.006 0.000 0.713 17 K HN 0.361 nan 8.250 nan 0.000 0.439 18 I N -2.250 118.319 120.570 -0.002 0.000 4.787 18 I HA 0.276 4.433 4.170 -0.021 0.000 0.181 18 I C -0.274 175.825 176.117 -0.030 0.000 1.094 18 I CA -0.955 60.337 61.300 -0.013 0.000 1.670 18 I CB 0.128 38.121 38.000 -0.012 0.000 1.325 18 I HN -0.315 nan 8.210 nan 0.000 0.439 19 V N 0.853 120.740 119.914 -0.045 0.000 2.891 19 V HA 0.422 4.530 4.120 -0.021 0.000 0.304 19 V C -1.305 174.769 176.094 -0.033 0.000 1.171 19 V CA -0.619 61.632 62.300 -0.081 0.000 0.943 19 V CB 1.842 33.566 31.823 -0.165 0.000 1.037 19 V HN 0.918 nan 8.190 nan 0.000 0.427 20 N N 3.912 122.608 118.700 -0.007 0.000 2.290 20 N HA 0.183 4.910 4.740 -0.021 0.000 0.269 20 N C 0.953 176.476 175.510 0.022 0.000 1.295 20 N CA 0.331 53.392 53.050 0.019 0.000 0.932 20 N CB 0.149 38.658 38.487 0.038 0.000 1.128 20 N HN 0.446 nan 8.380 nan 0.000 0.532 21 S N -0.823 114.885 115.700 0.013 0.000 2.399 21 S HA -0.116 4.341 4.470 -0.021 0.000 0.231 21 S C 1.330 175.925 174.600 -0.008 0.000 1.022 21 S CA 1.164 59.365 58.200 0.002 0.000 0.983 21 S CB -0.324 62.874 63.200 -0.004 0.000 0.803 21 S HN 0.483 nan 8.310 nan 0.000 0.480 22 K N 0.492 120.875 120.400 -0.029 0.000 1.991 22 K HA 0.075 4.382 4.320 -0.021 0.000 0.207 22 K C 0.141 176.672 176.600 -0.116 0.000 1.045 22 K CA 0.613 56.834 56.287 -0.110 0.000 0.937 22 K CB -0.452 31.911 32.500 -0.228 0.000 0.720 22 K HN 0.277 nan 8.250 nan 0.000 0.438 23 Y N 2.470 122.686 120.300 -0.139 0.000 2.620 23 Y HA -0.047 4.490 4.550 -0.021 0.000 0.330 23 Y C 0.809 176.703 175.900 -0.009 0.000 1.186 23 Y CA -0.434 57.564 58.100 -0.170 0.000 1.467 23 Y CB 0.054 38.230 38.460 -0.472 0.000 1.262 23 Y HN 0.109 nan 8.280 nan 0.000 0.550 24 N N 2.046 120.961 118.700 0.360 0.000 2.417 24 N HA -0.103 4.625 4.740 -0.021 0.000 0.272 24 N C 0.513 176.007 175.510 -0.026 0.000 1.304 24 N CA 0.348 53.466 53.050 0.114 0.000 0.906 24 N CB 0.594 39.095 38.487 0.023 0.000 1.135 24 N HN 0.731 nan 8.380 nan 0.000 0.483 25 S N 3.718 119.396 115.700 -0.038 0.000 2.894 25 S HA -0.036 4.421 4.470 -0.021 0.000 0.231 25 S C 1.756 176.290 174.600 -0.110 0.000 0.971 25 S CA -0.364 57.791 58.200 -0.074 0.000 1.005 25 S CB -0.225 62.950 63.200 -0.043 0.000 0.799 25 S HN 0.648 nan 8.310 nan 0.000 0.527 26 I N 1.487 121.945 120.570 -0.186 0.000 2.439 26 I HA -0.074 4.084 4.170 -0.021 0.000 0.251 26 I C 1.651 177.635 176.117 -0.222 0.000 1.139 26 I CA 0.988 62.148 61.300 -0.234 0.000 1.438 26 I CB -0.360 37.385 38.000 -0.425 0.000 1.085 26 I HN 0.476 nan 8.210 nan 0.000 0.427 27 L N -1.215 119.862 121.223 -0.243 0.000 2.478 27 L HA 0.059 4.386 4.340 -0.021 0.000 0.223 27 L C 1.773 178.571 176.870 -0.120 0.000 1.140 27 L CA 1.360 56.087 54.840 -0.189 0.000 0.842 27 L CB -2.062 39.885 42.059 -0.186 0.000 0.953 27 L HN 0.102 nan 8.230 nan 0.000 0.452 28 N N 0.206 118.838 118.700 -0.114 0.000 2.223 28 N HA -0.135 4.592 4.740 -0.021 0.000 0.185 28 N C 1.707 177.196 175.510 -0.035 0.000 1.016 28 N CA 0.959 53.967 53.050 -0.069 0.000 0.863 28 N CB 0.047 38.493 38.487 -0.068 0.000 0.983 28 N HN 0.318 nan 8.380 nan 0.000 0.429 29 I N 1.003 121.548 120.570 -0.041 0.000 2.179 29 I HA -0.171 3.986 4.170 -0.021 0.000 0.242 29 I C 2.448 178.564 176.117 -0.002 0.000 1.088 29 I CA 0.932 62.221 61.300 -0.017 0.000 1.357 29 I CB -1.719 36.270 38.000 -0.019 0.000 1.051 29 I HN 0.121 nan 8.210 nan 0.000 0.409 30 A N 0.860 123.669 122.820 -0.019 0.000 1.972 30 A HA -0.144 4.164 4.320 -0.021 0.000 0.219 30 A C 2.464 180.075 177.584 0.045 0.000 1.169 30 A CA 1.109 53.147 52.037 0.002 0.000 0.635 30 A CB -0.807 18.158 19.000 -0.057 0.000 0.810 30 A HN 0.412 nan 8.150 nan 0.000 0.446 31 L N -0.839 120.401 121.223 0.028 0.000 2.093 31 L HA -0.163 4.165 4.340 -0.021 0.000 0.208 31 L C 2.449 179.372 176.870 0.089 0.000 1.085 31 L CA 1.558 56.425 54.840 0.046 0.000 0.755 31 L CB -0.215 41.864 42.059 0.033 0.000 0.904 31 L HN 0.361 nan 8.230 nan 0.000 0.435 32 K N -0.510 119.924 120.400 0.058 0.000 2.155 32 K HA -0.087 4.220 4.320 -0.021 0.000 0.203 32 K C 1.624 178.266 176.600 0.069 0.000 1.052 32 K CA 0.928 57.250 56.287 0.057 0.000 0.948 32 K CB -0.069 32.449 32.500 0.029 0.000 0.728 32 K HN 0.350 nan 8.250 nan 0.000 0.448 33 N N 0.508 119.252 118.700 0.074 0.000 2.459 33 N HA -0.127 4.601 4.740 -0.021 0.000 0.181 33 N C 1.414 176.977 175.510 0.089 0.000 1.046 33 N CA 0.706 53.797 53.050 0.069 0.000 0.904 33 N CB -0.116 38.409 38.487 0.062 0.000 0.964 33 N HN 0.128 nan 8.380 nan 0.000 0.444 34 F N 2.087 122.022 119.950 -0.026 0.000 2.146 34 F HA -0.039 4.476 4.527 -0.020 0.000 0.298 34 F C 2.217 177.971 175.800 -0.077 0.000 1.096 34 F CA 1.271 59.242 58.000 -0.048 0.000 1.275 34 F CB 0.137 39.098 39.000 -0.066 0.000 1.008 34 F HN -0.121 nan 8.300 nan 0.000 0.480 35 R N -0.595 119.935 120.500 0.050 0.000 2.193 35 R HA -0.036 4.292 4.340 -0.021 0.000 0.213 35 R C 1.950 178.206 176.300 -0.073 0.000 1.055 35 R CA 0.758 56.828 56.100 -0.049 0.000 0.995 35 R CB -0.312 30.009 30.300 0.035 0.000 0.893 35 R HN 0.278 nan 8.270 nan 0.000 0.459 36 L N -0.109 121.094 121.223 -0.034 0.000 2.072 36 L HA -0.168 4.159 4.340 -0.021 0.000 0.205 36 L C 2.475 179.328 176.870 -0.028 0.000 1.079 36 L CA 1.427 56.257 54.840 -0.016 0.000 0.752 36 L CB -0.562 41.502 42.059 0.008 0.000 0.906 36 L HN 0.264 nan 8.230 nan 0.000 0.436 37 C N -0.573 118.688 119.300 -0.064 0.000 2.457 37 C HA -0.115 4.333 4.460 -0.021 0.000 0.278 37 C C 2.822 177.763 174.990 -0.082 0.000 1.309 37 C CA 0.379 59.372 59.018 -0.043 0.000 1.735 37 C CB -0.682 27.034 27.740 -0.039 0.000 1.992 37 C HN 0.483 nan 8.230 nan 0.000 0.493 38 K N 0.266 120.484 120.400 -0.303 0.000 2.442 38 K HA -0.098 4.210 4.320 -0.021 0.000 0.198 38 K C 1.187 177.701 176.600 -0.143 0.000 1.044 38 K CA 0.883 56.878 56.287 -0.486 0.000 0.948 38 K CB -0.092 31.921 32.500 -0.812 0.000 0.762 38 K HN 0.284 nan 8.250 nan 0.000 0.472 39 K N 0.555 120.948 120.400 -0.012 0.000 2.627 39 K HA 0.015 4.322 4.320 -0.021 0.000 0.212 39 K C -1.132 175.617 176.600 0.248 0.000 1.041 39 K CA 0.148 56.514 56.287 0.133 0.000 1.205 39 K CB -0.365 32.165 32.500 0.050 0.000 0.936 39 K HN 0.222 nan 8.250 nan 0.000 0.489 40 H N -0.663 118.429 119.070 0.037 0.000 3.276 40 H HA -0.159 4.384 4.556 -0.023 0.000 0.369 40 H C 0.413 175.774 175.328 0.055 0.000 1.231 40 H CA 0.403 56.482 56.048 0.052 0.000 1.221 40 H CB -0.547 29.231 29.762 0.026 0.000 1.558 40 H HN 0.247 nan 8.280 nan 0.000 0.427 41 K N 0.586 121.073 120.400 0.145 0.000 1.965 41 K HA -0.016 4.292 4.320 -0.021 0.000 0.214 41 K C 0.614 177.271 176.600 0.094 0.000 1.046 41 K CA 1.822 58.178 56.287 0.115 0.000 0.944 41 K CB 0.196 32.762 32.500 0.110 0.000 0.726 41 K HN 0.273 nan 8.250 nan 0.000 0.441 42 T N 0.937 115.542 114.554 0.086 0.000 2.921 42 T HA 0.393 4.730 4.350 -0.021 0.000 0.297 42 T C -1.043 173.699 174.700 0.069 0.000 1.013 42 T CA -0.853 61.305 62.100 0.098 0.000 0.990 42 T CB 2.261 71.178 68.868 0.081 0.000 1.023 42 T HN -0.029 nan 8.240 nan 0.000 0.447 43 K N 1.502 121.940 120.400 0.063 0.000 2.395 43 K HA 0.610 4.917 4.320 -0.021 0.000 0.245 43 K C -0.822 175.793 176.600 0.026 0.000 1.017 43 K CA -1.132 55.177 56.287 0.037 0.000 0.852 43 K CB 2.243 34.759 32.500 0.026 0.000 1.311 43 K HN 0.332 nan 8.250 nan 0.000 0.452 44 K N 1.582 121.993 120.400 0.019 0.000 2.206 44 K HA 0.252 4.559 4.320 -0.021 0.000 0.264 44 K C -1.726 174.882 176.600 0.014 0.000 0.967 44 K CA -1.519 54.777 56.287 0.016 0.000 0.844 44 K CB 1.228 33.740 32.500 0.019 0.000 1.099 44 K HN 0.371 nan 8.250 nan 0.000 0.441 45 P HA 0.043 nan 4.420 nan 0.000 0.226 45 P C -0.572 176.716 177.300 -0.020 0.000 1.160 45 P CA -0.055 63.056 63.100 0.018 0.000 0.837 45 P CB 0.295 32.016 31.700 0.036 0.000 0.860 46 V N 0.426 120.322 119.914 -0.030 0.000 5.169 46 V HA -0.227 3.881 4.120 -0.021 0.000 0.354 46 V C -0.175 175.870 176.094 -0.082 0.000 0.683 46 V CA 0.264 62.527 62.300 -0.061 0.000 1.377 46 V CB -2.666 29.104 31.823 -0.088 0.000 1.647 46 V HN 0.350 nan 8.190 nan 0.000 0.461 47 Q N 2.582 122.352 119.800 -0.050 0.000 2.369 47 Q HA 0.262 4.589 4.340 -0.021 0.000 0.295 47 Q C 1.297 177.259 176.000 -0.063 0.000 1.075 47 Q CA 0.608 56.381 55.803 -0.049 0.000 0.941 47 Q CB 0.354 29.069 28.738 -0.038 0.000 1.260 47 Q HN 0.722 nan 8.270 nan 0.000 0.417 48 I N 1.006 121.532 120.570 -0.074 0.000 2.493 48 I HA -0.211 3.946 4.170 -0.021 0.000 0.254 48 I C 1.492 177.616 176.117 0.013 0.000 1.160 48 I CA 0.563 61.826 61.300 -0.061 0.000 1.445 48 I CB -0.135 37.794 38.000 -0.118 0.000 1.086 48 I HN 0.555 nan 8.210 nan 0.000 0.433 49 L N 0.336 121.567 121.223 0.013 0.000 2.552 49 L HA 0.047 4.374 4.340 -0.021 0.000 0.227 49 L C 2.148 179.031 176.870 0.022 0.000 1.146 49 L CA 1.032 55.914 54.840 0.071 0.000 0.858 49 L CB -0.311 41.765 42.059 0.029 0.000 0.969 49 L HN 0.173 nan 8.230 nan 0.000 0.451 50 A N -1.704 121.117 122.820 0.000 0.000 1.993 50 A HA 0.148 4.455 4.320 -0.021 0.000 0.207 50 A C 2.026 179.615 177.584 0.009 0.000 1.224 50 A CA 0.220 52.247 52.037 -0.016 0.000 0.749 50 A CB -0.295 18.688 19.000 -0.029 0.000 0.884 50 A HN 0.293 nan 8.150 nan 0.000 0.467 51 L N -0.710 120.519 121.223 0.010 0.000 2.083 51 L HA -0.129 4.198 4.340 -0.021 0.000 0.209 51 L C 2.435 179.358 176.870 0.088 0.000 1.083 51 L CA 0.997 55.849 54.840 0.020 0.000 0.752 51 L CB -0.237 41.802 42.059 -0.033 0.000 0.899 51 L HN 0.413 nan 8.230 nan 0.000 0.433 52 L N -0.732 120.585 121.223 0.156 0.000 2.156 52 L HA -0.166 4.161 4.340 -0.021 0.000 0.208 52 L C 2.411 179.475 176.870 0.325 0.000 1.095 52 L CA 1.529 56.529 54.840 0.267 0.000 0.770 52 L CB -0.297 41.988 42.059 0.376 0.000 0.914 52 L HN 0.222 nan 8.230 nan 0.000 0.439 53 Q N -0.935 118.998 119.800 0.222 0.000 2.436 53 Q HA -0.153 4.174 4.340 -0.021 0.000 0.209 53 Q C 1.568 177.636 176.000 0.114 0.000 0.965 53 Q CA 1.171 57.046 55.803 0.120 0.000 0.910 53 Q CB 0.160 28.824 28.738 -0.123 0.000 0.980 53 Q HN 0.628 nan 8.270 nan 0.000 0.491 54 E N -0.189 120.070 120.200 0.100 0.000 2.244 54 E HA 0.015 4.352 4.350 -0.021 0.000 0.196 54 E C 1.692 178.344 176.600 0.086 0.000 0.939 54 E CA 0.183 56.629 56.400 0.077 0.000 0.884 54 E CB 0.304 30.033 29.700 0.049 0.000 0.850 54 E HN 0.230 nan 8.360 nan 0.000 0.481 55 I N 1.373 122.004 120.570 0.101 0.000 2.233 55 I HA -0.122 4.036 4.170 -0.021 0.000 0.243 55 I C 0.970 177.139 176.117 0.087 0.000 1.093 55 I CA 0.781 62.138 61.300 0.095 0.000 1.380 55 I CB 0.129 38.197 38.000 0.114 0.000 1.067 55 I HN -0.023 nan 8.210 nan 0.000 0.413 56 I N 3.360 123.999 120.570 0.115 0.000 2.379 56 I HA 0.126 4.284 4.170 -0.021 0.000 0.290 56 I C -2.029 174.164 176.117 0.127 0.000 1.063 56 I CA -1.876 59.462 61.300 0.062 0.000 1.351 56 I CB 0.345 38.375 38.000 0.050 0.000 1.410 56 I HN -0.099 nan 8.210 nan 0.000 0.505 57 P HA 0.014 nan 4.420 nan 0.000 0.268 57 P C 0.112 177.539 177.300 0.211 0.000 1.205 57 P CA -0.305 62.866 63.100 0.118 0.000 0.771 57 P CB 0.995 32.739 31.700 0.074 0.000 0.858 58 K N 1.653 122.190 120.400 0.229 0.000 2.360 58 K HA -0.092 4.215 4.320 -0.021 0.000 0.201 58 K C 1.755 178.535 176.600 0.300 0.000 1.046 58 K CA 1.409 57.883 56.287 0.311 0.000 0.945 58 K CB -0.148 32.466 32.500 0.191 0.000 0.750 58 K HN 0.506 nan 8.250 nan 0.000 0.464 59 S N -0.695 115.132 115.700 0.211 0.000 2.515 59 S HA -0.140 4.317 4.470 -0.021 0.000 0.231 59 S C 1.696 176.442 174.600 0.244 0.000 0.987 59 S CA 0.190 58.504 58.200 0.189 0.000 0.936 59 S CB -0.387 62.895 63.200 0.137 0.000 0.766 59 S HN 0.465 nan 8.310 nan 0.000 0.528 60 Y N 1.883 122.220 120.300 0.061 0.000 2.133 60 Y HA 0.002 4.540 4.550 -0.020 0.000 0.287 60 Y C 1.516 177.485 175.900 0.116 0.000 1.134 60 Y CA 1.498 59.603 58.100 0.008 0.000 1.133 60 Y CB -0.400 37.768 38.460 -0.486 0.000 0.987 60 Y HN 0.250 nan 8.280 nan 0.000 0.502 61 F N -0.025 120.144 119.950 0.365 0.000 2.367 61 F HA 0.188 4.702 4.527 -0.022 0.000 0.298 61 F C 2.097 177.946 175.800 0.081 0.000 1.094 61 F CA 1.071 59.199 58.000 0.213 0.000 1.409 61 F CB -0.642 38.519 39.000 0.269 0.000 1.064 61 F HN 0.323 nan 8.300 nan 0.000 0.528 62 G N 0.141 109.091 108.800 0.248 0.000 3.226 62 G HA2 -0.309 3.639 3.960 -0.021 0.000 0.270 62 G HA3 -0.309 3.639 3.960 -0.021 0.000 0.270 62 G C 0.425 175.407 174.900 0.136 0.000 1.592 62 G CA 0.029 45.207 45.100 0.129 0.000 1.055 62 G HN 0.477 nan 8.290 nan 0.000 0.582 63 T N -0.680 113.933 114.554 0.099 0.000 2.788 63 T HA 0.518 4.855 4.350 -0.021 0.000 0.287 63 T C 0.829 175.572 174.700 0.072 0.000 1.007 63 T CA 0.888 63.028 62.100 0.067 0.000 1.005 63 T CB 1.270 70.155 68.868 0.029 0.000 1.012 63 T HN 0.945 nan 8.240 nan 0.000 0.530 64 T N 1.372 115.945 114.554 0.031 0.000 3.327 64 T HA 0.252 4.589 4.350 -0.021 0.000 0.241 64 T C 0.851 175.535 174.700 -0.027 0.000 0.907 64 T CA -0.381 61.717 62.100 -0.003 0.000 0.931 64 T CB -0.714 68.145 68.868 -0.015 0.000 1.112 64 T HN 0.795 nan 8.240 nan 0.000 0.589 65 T N 0.129 114.669 114.554 -0.024 0.000 3.115 65 T HA 0.059 4.396 4.350 -0.021 0.000 0.256 65 T C 1.945 176.591 174.700 -0.089 0.000 0.970 65 T CA -0.362 61.706 62.100 -0.053 0.000 1.010 65 T CB 0.114 68.953 68.868 -0.047 0.000 1.151 65 T HN 0.226 nan 8.240 nan 0.000 0.479 66 N N 1.933 120.601 118.700 -0.054 0.000 2.188 66 N HA 0.050 4.777 4.740 -0.021 0.000 0.184 66 N C 1.816 177.323 175.510 -0.005 0.000 1.018 66 N CA 0.673 53.684 53.050 -0.065 0.000 0.858 66 N CB -0.297 38.284 38.487 0.157 0.000 0.989 66 N HN 0.246 nan 8.380 nan 0.000 0.426 67 L N 1.527 122.711 121.223 -0.065 0.000 2.131 67 L HA -0.130 4.197 4.340 -0.021 0.000 0.210 67 L C 2.058 178.890 176.870 -0.064 0.000 1.092 67 L CA 1.415 56.076 54.840 -0.299 0.000 0.759 67 L CB -0.046 41.815 42.059 -0.331 0.000 0.903 67 L HN 0.045 nan 8.230 nan 0.000 0.435 68 K N -0.668 119.693 120.400 -0.065 0.000 2.148 68 K HA -0.135 4.172 4.320 -0.021 0.000 0.204 68 K C 2.128 178.723 176.600 -0.008 0.000 1.050 68 K CA 1.205 57.471 56.287 -0.036 0.000 0.942 68 K CB -0.022 32.441 32.500 -0.062 0.000 0.724 68 K HN 0.412 nan 8.250 nan 0.000 0.446 69 R N -0.432 120.035 120.500 -0.056 0.000 2.093 69 R HA -0.051 4.277 4.340 -0.021 0.000 0.224 69 R C 2.167 178.522 176.300 0.092 0.000 1.101 69 R CA 0.962 57.014 56.100 -0.080 0.000 0.979 69 R CB -0.282 29.787 30.300 -0.385 0.000 0.877 69 R HN 0.149 nan 8.270 nan 0.000 0.441 70 F N 0.360 120.353 119.950 0.072 0.000 2.163 70 F HA -0.126 4.388 4.527 -0.021 0.000 0.297 70 F C 1.442 177.227 175.800 -0.026 0.000 1.094 70 F CA 1.213 59.294 58.000 0.135 0.000 1.290 70 F CB -0.083 39.065 39.000 0.247 0.000 1.017 70 F HN -0.112 nan 8.300 nan 0.000 0.483 71 Y N 0.652 120.955 120.300 0.005 0.000 2.583 71 Y HA -0.040 4.497 4.550 -0.022 0.000 0.293 71 Y C 2.041 177.868 175.900 -0.122 0.000 1.157 71 Y CA 0.456 58.506 58.100 -0.084 0.000 1.315 71 Y CB -0.347 38.096 38.460 -0.028 0.000 1.021 71 Y HN -0.070 nan 8.280 nan 0.000 0.536 72 K N -0.431 119.967 120.400 -0.003 0.000 2.062 72 K HA -0.074 4.233 4.320 -0.021 0.000 0.205 72 K C 2.073 178.614 176.600 -0.099 0.000 1.051 72 K CA 0.993 57.259 56.287 -0.036 0.000 0.941 72 K CB -0.727 31.759 32.500 -0.023 0.000 0.719 72 K HN 0.196 nan 8.250 nan 0.000 0.440 73 V N 1.348 121.151 119.914 -0.185 0.000 2.343 73 V HA -0.187 3.921 4.120 -0.021 0.000 0.247 73 V C 2.516 178.453 176.094 -0.261 0.000 1.051 73 V CA 1.332 63.493 62.300 -0.232 0.000 1.036 73 V CB -0.447 31.189 31.823 -0.312 0.000 0.654 73 V HN -0.045 nan 8.190 nan 0.000 0.451 74 V N -0.079 119.601 119.914 -0.391 0.000 2.407 74 V HA -0.292 3.815 4.120 -0.021 0.000 0.248 74 V C 2.433 178.441 176.094 -0.143 0.000 1.055 74 V CA 2.289 64.412 62.300 -0.296 0.000 1.049 74 V CB -0.574 31.020 31.823 -0.381 0.000 0.662 74 V HN 0.639 nan 8.190 nan 0.000 0.455 75 E N 0.038 120.181 120.200 -0.096 0.000 2.150 75 E HA -0.214 4.124 4.350 -0.021 0.000 0.193 75 E C 2.246 178.815 176.600 -0.051 0.000 0.985 75 E CA 1.087 57.455 56.400 -0.053 0.000 0.814 75 E CB -0.026 29.661 29.700 -0.021 0.000 0.752 75 E HN 0.520 nan 8.360 nan 0.000 0.466 76 K N -0.002 120.361 120.400 -0.061 0.000 2.211 76 K HA -0.062 4.245 4.320 -0.021 0.000 0.203 76 K C 1.994 178.576 176.600 -0.029 0.000 1.050 76 K CA 0.898 57.158 56.287 -0.044 0.000 0.945 76 K CB 0.009 32.473 32.500 -0.061 0.000 0.732 76 K HN 0.251 nan 8.250 nan 0.000 0.451 77 I N 1.002 121.546 120.570 -0.043 0.000 2.394 77 I HA -0.248 3.909 4.170 -0.021 0.000 0.251 77 I C 1.573 177.722 176.117 0.053 0.000 1.136 77 I CA 1.153 62.448 61.300 -0.008 0.000 1.425 77 I CB -0.111 37.871 38.000 -0.030 0.000 1.079 77 I HN 0.088 nan 8.210 nan 0.000 0.425 78 L N -0.040 121.173 121.223 -0.017 0.000 2.591 78 L HA 0.038 4.365 4.340 -0.021 0.000 0.228 78 L C 1.360 178.310 176.870 0.133 0.000 1.133 78 L CA 0.600 55.404 54.840 -0.061 0.000 0.880 78 L CB -0.537 41.384 42.059 -0.231 0.000 1.033 78 L HN 0.294 nan 8.230 nan 0.000 0.450 79 T N -4.522 110.106 114.554 0.122 0.000 3.209 79 T HA 0.130 4.468 4.350 -0.021 0.000 0.295 79 T C 0.423 175.202 174.700 0.131 0.000 0.977 79 T CA -0.603 61.568 62.100 0.119 0.000 0.922 79 T CB -0.091 68.804 68.868 0.044 0.000 1.152 79 T HN 0.333 nan 8.240 nan 0.000 0.527 80 Q N 1.333 121.214 119.800 0.134 0.000 2.421 80 Q HA 0.539 4.866 4.340 -0.021 0.000 0.255 80 Q C -0.649 175.454 176.000 0.172 0.000 1.013 80 Q CA -0.354 55.504 55.803 0.091 0.000 0.895 80 Q CB 0.496 29.252 28.738 0.031 0.000 1.271 80 Q HN 0.113 nan 8.270 nan 0.000 0.460 81 S N 1.248 117.052 115.700 0.174 0.000 2.672 81 S HA 0.263 4.720 4.470 -0.021 0.000 0.276 81 S C -0.358 174.267 174.600 0.040 0.000 1.207 81 S CA -0.873 57.474 58.200 0.245 0.000 1.002 81 S CB 1.441 64.832 63.200 0.318 0.000 0.998 81 S HN 0.641 nan 8.310 nan 0.000 0.542 82 S N 1.111 116.799 115.700 -0.021 0.000 2.560 82 S HA 0.211 4.668 4.470 -0.021 0.000 0.284 82 S C 0.021 174.467 174.600 -0.257 0.000 1.327 82 S CA -0.075 57.928 58.200 -0.329 0.000 1.055 82 S CB -0.572 62.359 63.200 -0.448 0.000 0.868 82 S HN 0.638 nan 8.310 nan 0.000 0.506 83 F N -1.498 118.425 119.950 -0.044 0.000 3.034 83 F HA -0.187 4.328 4.527 -0.020 0.000 0.286 83 F C 0.572 176.388 175.800 0.027 0.000 0.804 83 F CA 0.670 58.657 58.000 -0.022 0.000 1.161 83 F CB -2.012 36.974 39.000 -0.024 0.000 1.317 83 F HN 0.639 nan 8.300 nan 0.000 0.453 84 E N 0.296 120.536 120.200 0.066 0.000 2.331 84 E HA 0.519 4.856 4.350 -0.021 0.000 0.272 84 E C -0.420 176.021 176.600 -0.265 0.000 1.036 84 E CA -0.246 56.137 56.400 -0.029 0.000 0.864 84 E CB 1.023 30.700 29.700 -0.038 0.000 1.035 84 E HN 0.347 nan 8.360 nan 0.000 0.408 85 C N 4.393 123.248 119.300 -0.741 0.000 2.889 85 C HA 0.612 5.059 4.460 -0.021 0.000 0.307 85 C C -0.434 173.662 174.990 -1.490 0.000 1.251 85 C CA -0.907 57.587 59.018 -0.873 0.000 1.593 85 C CB 1.125 28.483 27.740 -0.637 0.000 2.104 85 C HN 0.679 nan 8.230 nan 0.000 0.476 86 I N -0.901 119.145 120.570 -0.873 0.000 3.170 86 I HA 0.593 4.751 4.170 -0.021 0.000 0.312 86 I C -0.461 175.347 176.117 -0.514 0.000 1.085 86 I CA -0.497 60.325 61.300 -0.797 0.000 0.999 86 I CB 0.498 38.295 38.000 -0.338 0.000 1.233 86 I HN 0.729 nan 8.210 nan 0.000 0.467 87 H N 1.260 120.170 119.070 -0.267 0.000 2.690 87 H HA 0.333 4.877 4.556 -0.021 0.000 0.365 87 H C 1.047 176.371 175.328 -0.007 0.000 1.142 87 H CA 0.043 56.051 56.048 -0.068 0.000 1.417 87 H CB 1.267 30.959 29.762 -0.116 0.000 1.446 87 H HN 0.500 nan 8.280 nan 0.000 0.599 88 L N 0.918 122.272 121.223 0.218 0.000 2.141 88 L HA -0.161 4.166 4.340 -0.021 0.000 0.209 88 L C 2.276 179.170 176.870 0.039 0.000 1.094 88 L CA 1.272 56.197 54.840 0.142 0.000 0.763 88 L CB -0.348 41.833 42.059 0.203 0.000 0.908 88 L HN 0.685 nan 8.230 nan 0.000 0.437 89 S N -1.105 114.600 115.700 0.009 0.000 2.469 89 S HA -0.107 4.350 4.470 -0.021 0.000 0.238 89 S C 1.808 176.182 174.600 -0.376 0.000 0.998 89 S CA 0.810 58.833 58.200 -0.295 0.000 0.957 89 S CB -0.613 62.515 63.200 -0.120 0.000 0.764 89 S HN 0.194 nan 8.310 nan 0.000 0.514 90 V N 1.522 121.356 119.914 -0.133 0.000 2.759 90 V HA 0.029 4.137 4.120 -0.021 0.000 0.256 90 V C 2.055 178.154 176.094 0.008 0.000 1.080 90 V CA 1.267 63.538 62.300 -0.048 0.000 1.101 90 V CB -0.747 31.073 31.823 -0.006 0.000 0.698 90 V HN 0.523 nan 8.190 nan 0.000 0.477 91 L N 0.413 121.597 121.223 -0.065 0.000 2.591 91 L HA 0.067 4.395 4.340 -0.021 0.000 0.228 91 L C 1.893 178.730 176.870 -0.054 0.000 1.133 91 L CA 0.709 55.561 54.840 0.020 0.000 0.880 91 L CB -0.369 41.699 42.059 0.015 0.000 1.033 91 L HN 0.638 nan 8.230 nan 0.000 0.450 92 H N -3.330 115.734 119.070 -0.010 0.000 3.678 92 H HA 0.237 4.780 4.556 -0.021 0.000 0.246 92 H C 0.336 175.753 175.328 0.148 0.000 1.016 92 H CA -0.557 55.421 56.048 -0.118 0.000 1.104 92 H CB 0.444 30.219 29.762 0.021 0.000 1.449 92 H HN 0.072 nan 8.280 nan 0.000 0.606 93 K N 1.259 121.730 120.400 0.118 0.000 2.237 93 K HA 0.252 4.559 4.320 -0.021 0.000 0.270 93 K C 0.008 176.795 176.600 0.312 0.000 1.015 93 K CA 0.463 56.906 56.287 0.259 0.000 0.949 93 K CB 1.079 33.628 32.500 0.082 0.000 0.976 93 K HN 0.426 nan 8.250 nan 0.000 0.472 94 C N 1.530 120.982 119.300 0.252 0.000 4.456 94 C HA -0.159 4.288 4.460 -0.021 0.000 0.288 94 C C -0.234 174.791 174.990 0.059 0.000 1.374 94 C CA 0.081 59.179 59.018 0.133 0.000 1.956 94 C CB -3.211 24.558 27.740 0.050 0.000 1.255 94 C HN 0.699 nan 8.230 nan 0.000 0.788 95 Y N -0.284 119.983 120.300 -0.056 0.000 2.352 95 Y HA 0.429 4.966 4.550 -0.022 0.000 0.326 95 Y C 0.491 176.231 175.900 -0.267 0.000 1.166 95 Y CA -0.250 57.719 58.100 -0.220 0.000 1.182 95 Y CB 0.523 38.725 38.460 -0.431 0.000 1.216 95 Y HN 0.202 nan 8.280 nan 0.000 0.474 96 D N 1.514 121.868 120.400 -0.077 0.000 2.336 96 D HA 0.071 4.698 4.640 -0.021 0.000 0.249 96 D C -0.205 176.028 176.300 -0.112 0.000 1.213 96 D CA 0.417 54.392 54.000 -0.042 0.000 0.870 96 D CB 0.360 41.147 40.800 -0.022 0.000 1.076 96 D HN 0.428 nan 8.370 nan 0.000 0.483 97 Y N 1.593 121.895 120.300 0.004 0.000 2.397 97 Y HA -0.039 4.498 4.550 -0.021 0.000 0.292 97 Y C 2.076 177.907 175.900 -0.115 0.000 1.115 97 Y CA 0.616 58.673 58.100 -0.071 0.000 1.208 97 Y CB 0.076 38.492 38.460 -0.073 0.000 1.046 97 Y HN 0.517 nan 8.280 nan 0.000 0.552 98 D N -0.176 120.265 120.400 0.068 0.000 2.219 98 D HA -0.135 4.493 4.640 -0.021 0.000 0.205 98 D C 1.931 178.210 176.300 -0.036 0.000 0.970 98 D CA 1.195 55.197 54.000 0.004 0.000 0.851 98 D CB -0.387 40.420 40.800 0.012 0.000 0.943 98 D HN 0.317 nan 8.370 nan 0.000 0.488 99 A N 0.653 123.450 122.820 -0.039 0.000 2.119 99 A HA 0.129 4.436 4.320 -0.021 0.000 0.216 99 A C 1.471 179.001 177.584 -0.089 0.000 1.152 99 A CA -0.094 51.917 52.037 -0.043 0.000 0.708 99 A CB -0.420 18.569 19.000 -0.017 0.000 0.805 99 A HN 0.204 nan 8.150 nan 0.000 0.460 100 I N 0.814 121.276 120.570 -0.180 0.000 2.337 100 I HA 0.152 4.309 4.170 -0.021 0.000 0.291 100 I C -1.670 174.215 176.117 -0.387 0.000 1.046 100 I CA -1.754 59.324 61.300 -0.370 0.000 1.324 100 I CB 1.556 39.175 38.000 -0.635 0.000 1.409 100 I HN 0.058 nan 8.210 nan 0.000 0.494 101 P HA -0.104 nan 4.420 nan 0.000 0.215 101 P C 1.271 178.496 177.300 -0.125 0.000 1.157 101 P CA 0.985 64.009 63.100 -0.126 0.000 0.856 101 P CB -0.043 31.665 31.700 0.013 0.000 0.786 102 W N -0.474 120.756 121.300 -0.116 0.000 2.961 102 W HA 0.168 4.816 4.660 -0.021 0.000 0.240 102 W C 0.454 176.886 176.519 -0.146 0.000 1.305 102 W CA 0.165 57.433 57.345 -0.127 0.000 1.465 102 W CB -1.274 28.093 29.460 -0.155 0.000 1.135 102 W HN -0.050 nan 8.180 nan 0.000 0.688 103 L N 0.519 121.403 121.223 -0.565 0.000 2.766 103 L HA 0.065 4.393 4.340 -0.021 0.000 0.242 103 L C 2.551 179.280 176.870 -0.236 0.000 1.136 103 L CA 0.211 54.778 54.840 -0.455 0.000 0.933 103 L CB -0.106 41.541 42.059 -0.686 0.000 1.241 103 L HN -0.096 nan 8.230 nan 0.000 0.522 104 Q N 0.621 120.310 119.800 -0.184 0.000 2.096 104 Q HA -0.047 4.280 4.340 -0.021 0.000 0.197 104 Q C 1.275 177.233 176.000 -0.069 0.000 0.964 104 Q CA 1.353 57.090 55.803 -0.109 0.000 0.838 104 Q CB 0.143 28.829 28.738 -0.087 0.000 0.906 104 Q HN 0.185 nan 8.270 nan 0.000 0.444 105 N N -0.312 118.360 118.700 -0.047 0.000 2.466 105 N HA 0.086 4.813 4.740 -0.021 0.000 0.211 105 N C -1.333 174.161 175.510 -0.027 0.000 1.256 105 N CA 0.116 53.151 53.050 -0.025 0.000 0.840 105 N CB 0.336 38.822 38.487 -0.002 0.000 1.079 105 N HN -0.004 nan 8.380 nan 0.000 0.466 106 V N -0.295 119.590 119.914 -0.048 0.000 3.114 106 V HA 0.147 4.254 4.120 -0.021 0.000 0.308 106 V C -0.084 175.970 176.094 -0.066 0.000 1.168 106 V CA -1.156 61.114 62.300 -0.050 0.000 1.015 106 V CB 2.657 34.449 31.823 -0.052 0.000 1.050 106 V HN 0.028 nan 8.190 nan 0.000 0.433 107 E N 3.302 123.465 120.200 -0.061 0.000 2.966 107 E HA -0.111 4.226 4.350 -0.021 0.000 0.254 107 E C -1.718 174.823 176.600 -0.099 0.000 0.923 107 E CA -0.380 55.977 56.400 -0.072 0.000 0.960 107 E CB 0.673 30.332 29.700 -0.068 0.000 0.901 107 E HN 0.367 nan 8.360 nan 0.000 0.525 108 P HA -0.175 nan 4.420 nan 0.000 0.218 108 P C 0.958 178.155 177.300 -0.173 0.000 1.148 108 P CA 1.329 64.358 63.100 -0.119 0.000 0.822 108 P CB 0.243 31.889 31.700 -0.090 0.000 0.784 109 N N -0.931 117.675 118.700 -0.156 0.000 2.294 109 N HA 0.007 4.735 4.740 -0.021 0.000 0.186 109 N C 1.097 176.492 175.510 -0.192 0.000 1.107 109 N CA 0.307 53.245 53.050 -0.185 0.000 0.884 109 N CB -0.852 37.556 38.487 -0.131 0.000 1.030 109 N HN 0.167 nan 8.380 nan 0.000 0.482 110 L N 0.677 121.808 121.223 -0.153 0.000 2.682 110 L HA 0.249 4.576 4.340 -0.021 0.000 0.240 110 L C 2.044 178.827 176.870 -0.145 0.000 1.178 110 L CA -0.037 54.725 54.840 -0.131 0.000 0.970 110 L CB -0.040 41.965 42.059 -0.091 0.000 1.179 110 L HN 0.049 nan 8.230 nan 0.000 0.435 111 R N 0.111 120.481 120.500 -0.217 0.000 2.075 111 R HA -0.046 4.281 4.340 -0.021 0.000 0.226 111 R C -0.403 175.835 176.300 -0.104 0.000 1.114 111 R CA 0.734 56.721 56.100 -0.188 0.000 0.972 111 R CB -1.188 28.941 30.300 -0.285 0.000 0.869 111 R HN 0.247 nan 8.270 nan 0.000 0.437 112 P HA -0.228 nan 4.420 nan 0.000 0.217 112 P C 0.610 177.789 177.300 -0.201 0.000 1.162 112 P CA 1.646 64.655 63.100 -0.152 0.000 0.901 112 P CB 0.023 31.540 31.700 -0.305 0.000 0.793 113 K N -1.143 119.145 120.400 -0.187 0.000 2.217 113 K HA -0.012 4.295 4.320 -0.021 0.000 0.202 113 K C 2.096 178.694 176.600 -0.004 0.000 1.051 113 K CA 0.842 57.061 56.287 -0.113 0.000 0.952 113 K CB -0.461 31.981 32.500 -0.097 0.000 0.736 113 K HN 0.172 nan 8.250 nan 0.000 0.453 114 L N 0.408 121.644 121.223 0.021 0.000 2.095 114 L HA -0.139 4.189 4.340 -0.021 0.000 0.204 114 L C 2.311 179.343 176.870 0.270 0.000 1.080 114 L CA 0.389 55.309 54.840 0.133 0.000 0.759 114 L CB -0.313 41.794 42.059 0.080 0.000 0.914 114 L HN 0.138 nan 8.230 nan 0.000 0.439 115 L N 0.057 121.369 121.223 0.148 0.000 2.012 115 L HA -0.223 4.104 4.340 -0.021 0.000 0.210 115 L C 2.343 179.343 176.870 0.217 0.000 1.073 115 L CA 1.692 56.624 54.840 0.154 0.000 0.748 115 L CB -0.528 41.550 42.059 0.033 0.000 0.891 115 L HN 0.155 nan 8.230 nan 0.000 0.431 116 L N -0.157 121.169 121.223 0.171 0.000 2.046 116 L HA -0.224 4.103 4.340 -0.021 0.000 0.208 116 L C 2.538 179.527 176.870 0.199 0.000 1.077 116 L CA 2.153 57.110 54.840 0.194 0.000 0.747 116 L CB -0.849 41.338 42.059 0.214 0.000 0.896 116 L HN 0.403 nan 8.230 nan 0.000 0.432 117 K N -1.736 118.781 120.400 0.195 0.000 2.097 117 K HA -0.215 4.092 4.320 -0.021 0.000 0.205 117 K C 2.038 178.810 176.600 0.287 0.000 1.050 117 K CA 1.738 58.125 56.287 0.168 0.000 0.938 117 K CB -0.162 32.349 32.500 0.018 0.000 0.718 117 K HN 0.502 nan 8.250 nan 0.000 0.442 118 H N 0.077 119.336 119.070 0.315 0.000 2.372 118 H HA 0.037 4.580 4.556 -0.021 0.000 0.301 118 H C 1.940 177.480 175.328 0.353 0.000 1.065 118 H CA 1.381 57.676 56.048 0.412 0.000 1.364 118 H CB -0.021 29.978 29.762 0.395 0.000 1.406 118 H HN 0.236 nan 8.280 nan 0.000 0.521 119 N N 0.587 119.544 118.700 0.429 0.000 2.043 119 N HA -0.154 4.573 4.740 -0.021 0.000 0.193 119 N C 2.002 177.660 175.510 0.247 0.000 1.037 119 N CA 0.951 54.210 53.050 0.349 0.000 0.851 119 N CB -0.547 38.138 38.487 0.331 0.000 1.027 119 N HN 0.260 nan 8.380 nan 0.000 0.422 120 L N -0.115 121.208 121.223 0.167 0.000 2.010 120 L HA -0.248 4.080 4.340 -0.021 0.000 0.219 120 L C 2.286 179.234 176.870 0.131 0.000 1.077 120 L CA 1.467 56.356 54.840 0.081 0.000 0.773 120 L CB -0.513 41.620 42.059 0.123 0.000 0.892 120 L HN 0.104 nan 8.230 nan 0.000 0.436 121 F N -0.001 119.971 119.950 0.038 0.000 2.095 121 F HA -0.264 4.251 4.527 -0.020 0.000 0.298 121 F C 2.254 177.989 175.800 -0.108 0.000 1.104 121 F CA 1.530 59.473 58.000 -0.094 0.000 1.232 121 F CB -0.134 38.691 39.000 -0.292 0.000 0.987 121 F HN -0.098 nan 8.300 nan 0.000 0.475 122 L N -0.560 120.722 121.223 0.098 0.000 2.012 122 L HA -0.274 4.053 4.340 -0.021 0.000 0.210 122 L C 2.438 179.296 176.870 -0.020 0.000 1.073 122 L CA 0.802 55.636 54.840 -0.009 0.000 0.748 122 L CB -0.793 41.257 42.059 -0.015 0.000 0.891 122 L HN 0.208 nan 8.230 nan 0.000 0.431 123 L N -0.395 120.867 121.223 0.065 0.000 2.017 123 L HA -0.232 4.096 4.340 -0.021 0.000 0.208 123 L C 2.265 179.132 176.870 -0.005 0.000 1.073 123 L CA 1.855 56.727 54.840 0.053 0.000 0.745 123 L CB -1.378 40.722 42.059 0.068 0.000 0.894 123 L HN 0.328 nan 8.230 nan 0.000 0.432 124 D N -0.883 119.483 120.400 -0.058 0.000 2.234 124 D HA -0.080 4.548 4.640 -0.021 0.000 0.205 124 D C 1.682 177.812 176.300 -0.283 0.000 0.962 124 D CA 0.757 54.695 54.000 -0.103 0.000 0.855 124 D CB 0.142 40.906 40.800 -0.060 0.000 0.951 124 D HN 0.464 nan 8.370 nan 0.000 0.500 125 N N -0.467 117.922 118.700 -0.517 0.000 2.294 125 N HA 0.175 4.902 4.740 -0.021 0.000 0.186 125 N C 1.429 176.503 175.510 -0.727 0.000 1.107 125 N CA 0.127 52.736 53.050 -0.736 0.000 0.884 125 N CB 1.680 39.347 38.487 -1.367 0.000 1.030 125 N HN 0.188 nan 8.380 nan 0.000 0.482 126 I N -0.631 119.660 120.570 -0.464 0.000 3.746 126 I HA 0.003 4.160 4.170 -0.021 0.000 0.262 126 I C 1.923 178.067 176.117 0.044 0.000 1.153 126 I CA 0.197 61.324 61.300 -0.289 0.000 1.395 126 I CB -0.016 37.905 38.000 -0.131 0.000 1.589 126 I HN -0.262 nan 8.210 nan 0.000 0.441 127 V N 1.822 121.753 119.914 0.027 0.000 2.220 127 V HA -0.306 3.801 4.120 -0.021 0.000 0.246 127 V C 2.394 178.538 176.094 0.083 0.000 1.049 127 V CA 2.131 64.476 62.300 0.075 0.000 1.003 127 V CB -0.842 31.007 31.823 0.043 0.000 0.634 127 V HN 0.318 nan 8.190 nan 0.000 0.444 128 K N -0.106 120.324 120.400 0.050 0.000 2.026 128 K HA -0.132 4.175 4.320 -0.021 0.000 0.208 128 K C 0.114 176.784 176.600 0.116 0.000 1.048 128 K CA 1.893 58.219 56.287 0.065 0.000 0.929 128 K CB -1.411 31.113 32.500 0.039 0.000 0.713 128 K HN 0.435 nan 8.250 nan 0.000 0.439 129 P HA -0.163 nan 4.420 nan 0.000 0.215 129 P C 1.320 178.853 177.300 0.389 0.000 1.153 129 P CA 1.137 64.360 63.100 0.204 0.000 0.853 129 P CB 0.080 31.836 31.700 0.093 0.000 0.788 130 I N -1.620 119.228 120.570 0.462 0.000 2.676 130 I HA -0.148 4.010 4.170 -0.021 0.000 0.259 130 I C 1.868 178.240 176.117 0.426 0.000 1.194 130 I CA 0.896 62.478 61.300 0.471 0.000 1.473 130 I CB -0.091 38.156 38.000 0.410 0.000 1.096 130 I HN -0.167 nan 8.210 nan 0.000 0.443 131 I N 0.253 120.991 120.570 0.280 0.000 2.193 131 I HA -0.195 3.963 4.170 -0.021 0.000 0.240 131 I C 2.610 178.902 176.117 0.291 0.000 1.084 131 I CA 1.208 62.636 61.300 0.214 0.000 1.365 131 I CB -0.526 37.489 38.000 0.026 0.000 1.064 131 I HN 0.151 nan 8.210 nan 0.000 0.410 132 A N 0.345 123.320 122.820 0.258 0.000 2.015 132 A HA -0.214 4.093 4.320 -0.021 0.000 0.219 132 A C 2.222 179.939 177.584 0.223 0.000 1.163 132 A CA 1.150 53.325 52.037 0.230 0.000 0.646 132 A CB -0.895 18.210 19.000 0.176 0.000 0.806 132 A HN 0.529 nan 8.150 nan 0.000 0.448 133 F N -1.699 118.321 119.950 0.118 0.000 2.206 133 F HA -0.059 4.458 4.527 -0.016 0.000 0.298 133 F C 1.859 177.607 175.800 -0.087 0.000 1.090 133 F CA 1.370 59.374 58.000 0.007 0.000 1.323 133 F CB 0.013 38.998 39.000 -0.024 0.000 1.028 133 F HN 0.241 nan 8.300 nan 0.000 0.492 134 Y N -1.493 118.687 120.300 -0.199 0.000 2.503 134 Y HA 0.181 4.717 4.550 -0.023 0.000 0.278 134 Y C -0.358 175.272 175.900 -0.450 0.000 1.111 134 Y CA 0.359 58.215 58.100 -0.407 0.000 1.270 134 Y CB 0.137 38.496 38.460 -0.167 0.000 1.063 134 Y HN -0.063 nan 8.280 nan 0.000 0.548 135 Y N -0.956 119.384 120.300 0.067 0.000 2.638 135 Y HA 0.461 4.999 4.550 -0.020 0.000 0.339 135 Y C -0.681 175.273 175.900 0.091 0.000 1.084 135 Y CA -1.685 56.472 58.100 0.096 0.000 1.068 135 Y CB 1.524 40.068 38.460 0.141 0.000 1.294 135 Y HN -0.432 nan 8.280 nan 0.000 0.480 136 K N 3.662 124.214 120.400 0.254 0.000 2.535 136 K HA 0.445 4.752 4.320 -0.021 0.000 0.253 136 K C -3.146 173.404 176.600 -0.084 0.000 0.953 136 K CA -2.484 53.800 56.287 -0.006 0.000 0.863 136 K CB 1.288 33.597 32.500 -0.318 0.000 1.111 136 K HN 0.113 nan 8.250 nan 0.000 0.431 137 P HA 0.178 nan 4.420 nan 0.000 0.276 137 P C -0.710 176.358 177.300 -0.387 0.000 1.264 137 P CA 0.030 62.849 63.100 -0.469 0.000 0.769 137 P CB 0.368 31.814 31.700 -0.424 0.000 0.840 138 I N 3.764 124.095 120.570 -0.398 0.000 2.441 138 I HA 0.315 4.472 4.170 -0.021 0.000 0.295 138 I C 0.733 176.690 176.117 -0.267 0.000 0.994 138 I CA -1.151 59.966 61.300 -0.306 0.000 1.144 138 I CB 1.875 39.702 38.000 -0.288 0.000 1.314 138 I HN -0.004 nan 8.210 nan 0.000 0.445 139 K N 3.806 124.084 120.400 -0.204 0.000 2.349 139 K HA 0.145 4.452 4.320 -0.021 0.000 0.288 139 K C 1.086 177.601 176.600 -0.142 0.000 1.058 139 K CA -0.078 56.105 56.287 -0.173 0.000 0.953 139 K CB 1.041 33.463 32.500 -0.130 0.000 0.997 139 K HN 0.781 nan 8.250 nan 0.000 0.477 140 T N -0.387 114.078 114.554 -0.148 0.000 3.085 140 T HA -0.042 4.296 4.350 -0.021 0.000 0.263 140 T C 1.035 175.670 174.700 -0.108 0.000 1.127 140 T CA -0.015 62.012 62.100 -0.120 0.000 1.103 140 T CB -0.203 68.596 68.868 -0.115 0.000 0.921 140 T HN 0.512 nan 8.240 nan 0.000 0.510 141 L N 0.138 121.296 121.223 -0.109 0.000 4.625 141 L HA -0.141 4.187 4.340 -0.021 0.000 0.428 141 L C 0.129 176.925 176.870 -0.123 0.000 1.129 141 L CA 0.666 55.445 54.840 -0.102 0.000 0.978 141 L CB -2.344 39.663 42.059 -0.086 0.000 2.043 141 L HN 0.446 nan 8.230 nan 0.000 0.847 142 N N 0.525 119.145 118.700 -0.134 0.000 2.589 142 N HA 0.515 5.242 4.740 -0.021 0.000 0.232 142 N C 0.937 176.388 175.510 -0.100 0.000 1.015 142 N CA 1.023 53.970 53.050 -0.172 0.000 0.931 142 N CB 0.497 38.828 38.487 -0.261 0.000 1.150 142 N HN 0.464 nan 8.380 nan 0.000 0.512 143 G N 2.906 111.631 108.800 -0.124 0.000 2.583 143 G HA2 -0.320 3.628 3.960 -0.021 0.000 0.292 143 G HA3 -0.320 3.628 3.960 -0.021 0.000 0.292 143 G C 0.163 174.908 174.900 -0.259 0.000 1.203 143 G CA 0.325 45.341 45.100 -0.141 0.000 0.987 143 G HN 0.776 nan 8.290 nan 0.000 0.554 144 H N 1.299 120.426 119.070 0.095 0.000 2.486 144 H HA 0.438 4.981 4.556 -0.021 0.000 0.284 144 H C 0.797 176.053 175.328 -0.120 0.000 1.103 144 H CA 0.340 56.418 56.048 0.050 0.000 1.089 144 H CB 0.451 30.311 29.762 0.163 0.000 1.603 144 H HN 0.576 nan 8.280 nan 0.000 0.557 145 E N 1.747 121.801 120.200 -0.243 0.000 2.414 145 E HA 0.065 4.403 4.350 -0.021 0.000 0.263 145 E C -0.607 175.725 176.600 -0.447 0.000 1.000 145 E CA -0.045 55.879 56.400 -0.794 0.000 0.914 145 E CB 0.574 29.995 29.700 -0.465 0.000 0.948 145 E HN 0.389 nan 8.360 nan 0.000 0.444 146 I N 5.170 125.463 120.570 -0.461 0.000 2.420 146 I HA 0.234 4.392 4.170 -0.021 0.000 0.282 146 I C -0.006 175.890 176.117 -0.368 0.000 1.019 146 I CA -0.585 60.487 61.300 -0.380 0.000 1.130 146 I CB 1.387 39.141 38.000 -0.409 0.000 1.262 146 I HN 0.286 nan 8.210 nan 0.000 0.454 147 K N 5.393 125.610 120.400 -0.306 0.000 2.249 147 K HA 0.424 4.732 4.320 -0.021 0.000 0.280 147 K C -0.927 175.505 176.600 -0.280 0.000 1.033 147 K CA -0.369 55.795 56.287 -0.204 0.000 0.946 147 K CB 1.104 33.530 32.500 -0.123 0.000 1.005 147 K HN 0.339 nan 8.250 nan 0.000 0.469 148 F N 4.478 124.369 119.950 -0.098 0.000 2.390 148 F HA 0.250 4.763 4.527 -0.024 0.000 0.361 148 F C 0.245 176.054 175.800 0.016 0.000 1.124 148 F CA -0.704 57.234 58.000 -0.102 0.000 1.149 148 F CB 0.619 39.461 39.000 -0.263 0.000 1.160 148 F HN 0.149 nan 8.300 nan 0.000 0.501 149 I N 4.429 125.154 120.570 0.259 0.000 2.441 149 I HA 0.325 4.483 4.170 -0.021 0.000 0.295 149 I C 0.080 176.389 176.117 0.321 0.000 0.994 149 I CA -1.072 60.362 61.300 0.223 0.000 1.144 149 I CB 1.779 39.789 38.000 0.018 0.000 1.314 149 I HN 0.492 nan 8.210 nan 0.000 0.445 150 R N 4.287 124.902 120.500 0.192 0.000 2.484 150 R HA 0.014 4.341 4.340 -0.021 0.000 0.293 150 R C 1.078 177.348 176.300 -0.050 0.000 1.023 150 R CA -0.249 55.769 56.100 -0.137 0.000 1.037 150 R CB 0.746 30.944 30.300 -0.170 0.000 0.951 150 R HN 0.567 nan 8.270 nan 0.000 0.418 151 K N 3.723 124.050 120.400 -0.122 0.000 2.160 151 K HA -0.239 4.069 4.320 -0.021 0.000 0.206 151 K C 1.497 178.090 176.600 -0.012 0.000 1.047 151 K CA 2.078 58.349 56.287 -0.025 0.000 0.930 151 K CB 0.198 32.617 32.500 -0.135 0.000 0.720 151 K HN 0.725 nan 8.250 nan 0.000 0.450 152 E N 0.227 120.365 120.200 -0.103 0.000 2.051 152 E HA -0.206 4.131 4.350 -0.021 0.000 0.192 152 E C 1.477 178.080 176.600 0.004 0.000 0.991 152 E CA 0.986 57.340 56.400 -0.076 0.000 0.799 152 E CB -0.227 29.405 29.700 -0.114 0.000 0.748 152 E HN 0.352 nan 8.360 nan 0.000 0.449 153 E N 0.194 120.416 120.200 0.037 0.000 2.299 153 E HA -0.106 4.231 4.350 -0.021 0.000 0.193 153 E C 1.827 178.523 176.600 0.162 0.000 0.998 153 E CA 0.514 56.965 56.400 0.084 0.000 0.851 153 E CB -0.209 29.536 29.700 0.075 0.000 0.795 153 E HN 0.410 nan 8.360 nan 0.000 0.492 154 Y N 1.321 121.646 120.300 0.042 0.000 2.263 154 Y HA -0.056 4.484 4.550 -0.015 0.000 0.292 154 Y C 1.963 177.955 175.900 0.153 0.000 1.130 154 Y CA 1.007 59.153 58.100 0.076 0.000 1.179 154 Y CB -0.153 38.315 38.460 0.014 0.000 0.998 154 Y HN -0.115 nan 8.280 nan 0.000 0.532 155 I N -0.101 120.436 120.570 -0.054 0.000 2.439 155 I HA -0.224 3.934 4.170 -0.021 0.000 0.251 155 I C 2.564 178.648 176.117 -0.055 0.000 1.139 155 I CA 1.319 62.537 61.300 -0.137 0.000 1.438 155 I CB -0.468 37.498 38.000 -0.057 0.000 1.085 155 I HN 0.335 nan 8.210 nan 0.000 0.427 156 S N 0.825 116.533 115.700 0.014 0.000 2.406 156 S HA -0.182 4.275 4.470 -0.021 0.000 0.228 156 S C 2.018 176.650 174.600 0.054 0.000 1.020 156 S CA 0.556 58.777 58.200 0.035 0.000 0.965 156 S CB -0.814 62.415 63.200 0.048 0.000 0.798 156 S HN 0.494 nan 8.310 nan 0.000 0.488 157 F N 2.315 122.227 119.950 -0.064 0.000 2.146 157 F HA 0.096 4.610 4.527 -0.021 0.000 0.298 157 F C 2.434 178.170 175.800 -0.108 0.000 1.096 157 F CA 1.688 59.655 58.000 -0.056 0.000 1.275 157 F CB -0.341 38.656 39.000 -0.006 0.000 1.008 157 F HN 0.269 nan 8.300 nan 0.000 0.480 158 E N -0.385 119.782 120.200 -0.055 0.000 2.106 158 E HA -0.163 4.175 4.350 -0.021 0.000 0.192 158 E C 2.150 178.718 176.600 -0.053 0.000 0.984 158 E CA 1.333 57.664 56.400 -0.115 0.000 0.806 158 E CB -0.123 29.456 29.700 -0.202 0.000 0.750 158 E HN 0.365 nan 8.360 nan 0.000 0.458 159 S N 0.207 115.898 115.700 -0.014 0.000 2.428 159 S HA -0.053 4.404 4.470 -0.021 0.000 0.230 159 S C 1.594 176.213 174.600 0.032 0.000 1.014 159 S CA 0.656 58.906 58.200 0.084 0.000 0.957 159 S CB 0.006 63.255 63.200 0.082 0.000 0.784 159 S HN 0.201 nan 8.310 nan 0.000 0.499 160 K N 0.629 120.965 120.400 -0.107 0.000 2.155 160 K HA 0.024 4.332 4.320 -0.021 0.000 0.203 160 K C 1.803 178.240 176.600 -0.273 0.000 1.052 160 K CA 0.943 57.123 56.287 -0.177 0.000 0.948 160 K CB -0.059 32.297 32.500 -0.241 0.000 0.728 160 K HN 0.175 nan 8.250 nan 0.000 0.448 161 V N 0.293 119.953 119.914 -0.424 0.000 2.500 161 V HA -0.129 3.979 4.120 -0.021 0.000 0.243 161 V C 1.754 177.593 176.094 -0.425 0.000 1.039 161 V CA 0.958 62.889 62.300 -0.615 0.000 1.053 161 V CB -0.385 30.868 31.823 -0.950 0.000 0.695 161 V HN 0.197 nan 8.190 nan 0.000 0.463 162 F N 0.691 120.387 119.950 -0.424 0.000 2.250 162 F HA -0.192 4.317 4.527 -0.030 0.000 0.301 162 F C 2.362 177.986 175.800 -0.292 0.000 1.077 162 F CA 1.749 59.492 58.000 -0.428 0.000 1.348 162 F CB -0.425 38.332 39.000 -0.406 0.000 1.040 162 F HN 0.241 nan 8.300 nan 0.000 0.509 163 H N 0.869 119.720 119.070 -0.365 0.000 2.326 163 H HA -0.096 4.459 4.556 -0.003 0.000 0.301 163 H C 2.171 177.266 175.328 -0.389 0.000 1.081 163 H CA 1.936 57.761 56.048 -0.372 0.000 1.334 163 H CB -0.060 29.568 29.762 -0.223 0.000 1.385 163 H HN 0.275 nan 8.280 nan 0.000 0.504 164 K N 0.122 120.415 120.400 -0.179 0.000 2.009 164 K HA -0.136 4.172 4.320 -0.021 0.000 0.210 164 K C 2.512 178.911 176.600 -0.335 0.000 1.049 164 K CA 1.566 57.710 56.287 -0.239 0.000 0.929 164 K CB -0.156 32.195 32.500 -0.248 0.000 0.714 164 K HN 0.201 nan 8.250 nan 0.000 0.440 165 L N 1.051 122.045 121.223 -0.382 0.000 2.083 165 L HA -0.167 4.160 4.340 -0.021 0.000 0.209 165 L C 2.622 179.261 176.870 -0.386 0.000 1.083 165 L CA 1.191 55.804 54.840 -0.379 0.000 0.752 165 L CB -0.385 41.503 42.059 -0.285 0.000 0.899 165 L HN 0.172 nan 8.230 nan 0.000 0.433 166 K N 0.237 120.333 120.400 -0.507 0.000 2.062 166 K HA -0.153 4.154 4.320 -0.021 0.000 0.205 166 K C 2.299 178.724 176.600 -0.291 0.000 1.051 166 K CA 0.894 56.907 56.287 -0.457 0.000 0.941 166 K CB 0.132 32.196 32.500 -0.728 0.000 0.719 166 K HN 0.018 nan 8.250 nan 0.000 0.440 167 K N 0.705 120.952 120.400 -0.255 0.000 2.155 167 K HA -0.060 4.247 4.320 -0.021 0.000 0.203 167 K C 1.802 178.300 176.600 -0.169 0.000 1.052 167 K CA 0.739 56.934 56.287 -0.153 0.000 0.948 167 K CB 0.003 32.475 32.500 -0.046 0.000 0.728 167 K HN 0.176 nan 8.250 nan 0.000 0.448 168 M N -0.281 119.171 119.600 -0.245 0.000 2.244 168 M HA -0.103 4.364 4.480 -0.021 0.000 0.212 168 M C 1.241 177.433 176.300 -0.181 0.000 1.392 168 M CA 1.708 56.842 55.300 -0.277 0.000 1.123 168 M CB 0.218 32.490 32.600 -0.547 0.000 0.865 168 M HN -0.165 nan 8.290 nan 0.000 0.524 169 K N -2.356 117.953 120.400 -0.151 0.000 2.524 169 K HA 0.048 4.355 4.320 -0.021 0.000 0.181 169 K C 0.800 177.402 176.600 0.003 0.000 1.665 169 K CA -0.082 56.178 56.287 -0.045 0.000 1.037 169 K CB 0.295 32.792 32.500 -0.004 0.000 1.476 169 K HN 0.313 nan 8.250 nan 0.000 0.583 170 Y N 0.470 120.563 120.300 -0.345 0.000 2.274 170 Y HA -0.016 4.525 4.550 -0.015 0.000 0.290 170 Y C 0.622 176.098 175.900 -0.707 0.000 1.145 170 Y CA 0.765 58.515 58.100 -0.584 0.000 1.203 170 Y CB 0.074 38.112 38.460 -0.703 0.000 0.984 170 Y HN 0.050 nan 8.280 nan 0.000 0.533 171 L N -0.344 120.734 121.223 -0.242 0.000 2.406 171 L HA 0.590 4.917 4.340 -0.021 0.000 0.272 171 L C -1.303 175.614 176.870 0.079 0.000 0.980 171 L CA -0.736 54.051 54.840 -0.089 0.000 0.831 171 L CB 1.872 43.878 42.059 -0.089 0.000 1.253 171 L HN -0.301 nan 8.230 nan 0.000 0.406 172 V N 3.988 124.027 119.914 0.207 0.000 2.531 172 V HA 0.409 4.516 4.120 -0.021 0.000 0.301 172 V C -0.016 176.201 176.094 0.206 0.000 1.034 172 V CA -0.863 61.550 62.300 0.188 0.000 0.865 172 V CB 1.695 33.564 31.823 0.077 0.000 0.995 172 V HN 0.755 nan 8.190 nan 0.000 0.424 173 E N 2.362 122.567 120.200 0.008 0.000 2.414 173 E HA 0.123 4.460 4.350 -0.021 0.000 0.263 173 E C 0.394 176.888 176.600 -0.177 0.000 1.000 173 E CA 0.062 56.192 56.400 -0.450 0.000 0.914 173 E CB 1.701 31.090 29.700 -0.520 0.000 0.948 173 E HN 0.563 nan 8.360 nan 0.000 0.444 174 V N 3.935 123.748 119.914 -0.168 0.000 2.492 174 V HA -0.074 4.033 4.120 -0.021 0.000 0.241 174 V C 0.112 176.149 176.094 -0.096 0.000 1.041 174 V CA 1.480 63.737 62.300 -0.073 0.000 1.057 174 V CB -0.322 31.464 31.823 -0.063 0.000 0.711 174 V HN 1.026 nan 8.190 nan 0.000 0.468 175 Q N 1.012 120.737 119.800 -0.125 0.000 2.398 175 Q HA -0.182 4.145 4.340 -0.021 0.000 0.355 175 Q C -0.663 175.290 176.000 -0.079 0.000 1.334 175 Q CA 1.336 57.083 55.803 -0.093 0.000 0.993 175 Q CB -1.310 27.383 28.738 -0.075 0.000 1.112 175 Q HN 0.812 nan 8.270 nan 0.000 0.305 176 D N 0.935 121.283 120.400 -0.087 0.000 4.751 176 D HA 0.303 4.930 4.640 -0.021 0.000 0.300 176 D C 0.125 176.365 176.300 -0.101 0.000 1.775 176 D CA 0.504 54.450 54.000 -0.090 0.000 0.996 176 D CB -0.241 40.525 40.800 -0.057 0.000 1.564 176 D HN 0.429 nan 8.370 nan 0.000 0.681 177 E N -1.257 118.906 120.200 -0.062 0.000 5.305 177 E HA -0.233 4.104 4.350 -0.021 0.000 0.174 177 E C 0.138 176.700 176.600 -0.064 0.000 1.192 177 E CA 1.408 57.779 56.400 -0.050 0.000 1.836 177 E CB -0.873 28.801 29.700 -0.044 0.000 1.849 177 E HN 0.158 nan 8.360 nan 0.000 0.340 178 V N 2.664 122.494 119.914 -0.139 0.000 2.149 178 V HA 0.049 4.156 4.120 -0.021 0.000 0.245 178 V C 0.152 176.159 176.094 -0.146 0.000 1.349 178 V CA 0.520 62.712 62.300 -0.179 0.000 1.289 178 V CB -0.344 31.284 31.823 -0.325 0.000 1.401 178 V HN 0.213 nan 8.190 nan 0.000 0.501 179 K N 3.108 123.506 120.400 -0.002 0.000 5.128 179 K HA -0.184 4.124 4.320 -0.021 0.000 0.371 179 K C -2.103 174.610 176.600 0.187 0.000 0.786 179 K CA -0.007 56.345 56.287 0.108 0.000 0.982 179 K CB -0.592 31.989 32.500 0.135 0.000 1.986 179 K HN 0.504 nan 8.250 nan 0.000 0.340 180 P HA 0.008 nan 4.420 nan 0.000 0.274 180 P C 0.141 177.623 177.300 0.304 0.000 1.231 180 P CA -0.287 62.994 63.100 0.302 0.000 0.790 180 P CB 1.008 32.886 31.700 0.297 0.000 0.951 181 R N 0.827 121.446 120.500 0.199 0.000 2.073 181 R HA 0.091 4.419 4.340 -0.021 0.000 0.229 181 R C 1.106 177.297 176.300 -0.182 0.000 1.120 181 R CA 1.744 57.901 56.100 0.095 0.000 0.967 181 R CB -0.309 30.008 30.300 0.028 0.000 0.862 181 R HN 0.782 nan 8.270 nan 0.000 0.436 182 G N -1.379 107.170 108.800 -0.419 0.000 2.500 182 G HA2 0.296 4.244 3.960 -0.021 0.000 0.299 182 G HA3 0.296 4.244 3.960 -0.021 0.000 0.299 182 G C -1.918 172.617 174.900 -0.607 0.000 1.242 182 G CA -0.320 44.151 45.100 -1.049 0.000 0.859 182 G HN 0.058 nan 8.290 nan 0.000 0.481 183 V N 0.493 120.148 119.914 -0.432 0.000 2.483 183 V HA 0.742 4.850 4.120 -0.021 0.000 0.295 183 V C -0.175 175.915 176.094 -0.005 0.000 1.035 183 V CA -0.870 61.382 62.300 -0.080 0.000 0.896 183 V CB 1.206 33.052 31.823 0.038 0.000 0.986 183 V HN 0.802 nan 8.190 nan 0.000 0.447 184 L N 6.625 127.917 121.223 0.116 0.000 2.367 184 L HA 0.444 4.771 4.340 -0.021 0.000 0.275 184 L C -0.073 176.934 176.870 0.229 0.000 1.129 184 L CA 0.382 55.311 54.840 0.148 0.000 0.839 184 L CB 0.577 42.752 42.059 0.192 0.000 1.133 184 L HN 0.823 nan 8.230 nan 0.000 0.453 185 N N 4.820 123.608 118.700 0.147 0.000 2.284 185 N HA 0.490 5.218 4.740 -0.021 0.000 0.300 185 N C -1.286 174.345 175.510 0.201 0.000 1.047 185 N CA -0.677 52.488 53.050 0.193 0.000 0.821 185 N CB 1.869 40.432 38.487 0.127 0.000 1.337 185 N HN 0.362 nan 8.380 nan 0.000 0.482 186 I N 3.456 124.192 120.570 0.276 0.000 2.337 186 I HA 0.342 4.499 4.170 -0.021 0.000 0.285 186 I C -0.459 175.897 176.117 0.400 0.000 1.041 186 I CA -0.245 61.227 61.300 0.286 0.000 1.199 186 I CB 0.001 38.123 38.000 0.204 0.000 1.370 186 I HN 0.446 nan 8.210 nan 0.000 0.470 187 I N 7.838 128.606 120.570 0.330 0.000 2.359 187 I HA 0.348 4.505 4.170 -0.021 0.000 0.294 187 I C -2.188 174.102 176.117 0.289 0.000 0.987 187 I CA -2.022 59.430 61.300 0.254 0.000 1.225 187 I CB 1.536 39.611 38.000 0.125 0.000 1.366 187 I HN 0.184 nan 8.210 nan 0.000 0.466 188 P HA 0.070 nan 4.420 nan 0.000 0.268 188 P C -0.458 176.903 177.300 0.100 0.000 1.208 188 P CA -0.109 63.058 63.100 0.112 0.000 0.777 188 P CB 0.977 32.567 31.700 -0.184 0.000 0.875 189 K N 1.192 121.661 120.400 0.116 0.000 4.055 189 K HA 0.210 4.517 4.320 -0.021 0.000 0.274 189 K C 1.521 178.129 176.600 0.013 0.000 0.996 189 K CA 0.104 56.414 56.287 0.038 0.000 1.764 189 K CB -0.218 32.289 32.500 0.013 0.000 3.206 189 K HN 0.172 nan 8.250 nan 0.000 0.889 190 Q N 0.629 120.433 119.800 0.006 0.000 1.994 190 Q HA -0.014 4.313 4.340 -0.021 0.000 0.197 190 Q C 1.187 177.205 176.000 0.029 0.000 0.981 190 Q CA 1.931 57.734 55.803 0.000 0.000 0.838 190 Q CB -0.173 28.556 28.738 -0.015 0.000 0.904 190 Q HN 0.806 nan 8.270 nan 0.000 0.460 191 D N -0.879 119.546 120.400 0.042 0.000 2.407 191 D HA 0.009 4.636 4.640 -0.021 0.000 0.208 191 D C 0.557 176.937 176.300 0.133 0.000 1.083 191 D CA -0.094 53.955 54.000 0.080 0.000 0.844 191 D CB 0.246 41.079 40.800 0.054 0.000 0.967 191 D HN -0.053 nan 8.370 nan 0.000 0.506 192 N N 0.161 118.917 118.700 0.094 0.000 2.531 192 N HA 0.341 5.068 4.740 -0.021 0.000 0.301 192 N C -0.276 175.380 175.510 0.243 0.000 1.310 192 N CA -0.363 52.730 53.050 0.072 0.000 0.949 192 N CB 0.760 39.181 38.487 -0.110 0.000 1.111 192 N HN 0.102 nan 8.380 nan 0.000 0.565 193 F N -1.510 118.536 119.950 0.161 0.000 2.782 193 F HA 0.761 5.272 4.527 -0.027 0.000 0.366 193 F C -0.484 175.400 175.800 0.140 0.000 1.171 193 F CA -1.137 56.999 58.000 0.226 0.000 1.064 193 F CB 0.957 40.077 39.000 0.199 0.000 1.449 193 F HN 0.261 nan 8.300 nan 0.000 0.520 194 R N 0.505 121.307 120.500 0.503 0.000 2.508 194 R HA 0.676 5.003 4.340 -0.021 0.000 0.283 194 R C -1.990 174.523 176.300 0.354 0.000 1.120 194 R CA -0.468 55.802 56.100 0.283 0.000 0.958 194 R CB 1.859 32.233 30.300 0.123 0.000 1.215 194 R HN 1.079 nan 8.270 nan 0.000 0.427 195 A N 5.771 128.775 122.820 0.306 0.000 2.412 195 A HA 0.537 4.844 4.320 -0.021 0.000 0.334 195 A C -0.357 177.186 177.584 -0.069 0.000 1.419 195 A CA -0.562 51.577 52.037 0.170 0.000 0.930 195 A CB -0.390 18.795 19.000 0.308 0.000 1.149 195 A HN 0.679 nan 8.150 nan 0.000 0.515 196 I N 0.447 120.982 120.570 -0.058 0.000 2.982 196 I HA 0.855 5.012 4.170 -0.021 0.000 0.312 196 I C -0.301 175.734 176.117 -0.137 0.000 1.041 196 I CA -1.104 60.122 61.300 -0.123 0.000 1.053 196 I CB 2.175 40.137 38.000 -0.062 0.000 1.248 196 I HN 0.309 nan 8.210 nan 0.000 0.471 197 V N 0.495 120.317 119.914 -0.154 0.000 2.409 197 V HA 0.557 4.664 4.120 -0.021 0.000 0.291 197 V C 0.063 176.093 176.094 -0.107 0.000 1.020 197 V CA -0.497 61.719 62.300 -0.139 0.000 0.848 197 V CB 0.604 32.315 31.823 -0.187 0.000 0.990 197 V HN 0.875 nan 8.190 nan 0.000 0.430 198 S N 6.168 121.814 115.700 -0.089 0.000 2.430 198 S HA 0.473 4.930 4.470 -0.021 0.000 0.282 198 S C 0.032 174.540 174.600 -0.154 0.000 1.186 198 S CA -0.579 57.578 58.200 -0.072 0.000 1.060 198 S CB -0.340 62.846 63.200 -0.022 0.000 0.966 198 S HN 0.591 nan 8.310 nan 0.000 0.501 199 I N 5.700 126.210 120.570 -0.101 0.000 2.474 199 I HA 0.174 4.331 4.170 -0.021 0.000 0.287 199 I C 0.368 176.488 176.117 0.004 0.000 1.048 199 I CA -0.375 60.857 61.300 -0.114 0.000 1.383 199 I CB 0.165 38.152 38.000 -0.022 0.000 1.412 199 I HN 0.593 nan 8.210 nan 0.000 0.531 200 F N 6.774 126.781 119.950 0.094 0.000 2.578 200 F HA 0.100 4.615 4.527 -0.021 0.000 0.381 200 F C -1.180 174.686 175.800 0.109 0.000 1.069 200 F CA -1.607 56.450 58.000 0.096 0.000 1.231 200 F CB 0.116 39.178 39.000 0.102 0.000 1.086 200 F HN 0.337 nan 8.300 nan 0.000 0.564 201 P HA -0.022 nan 4.420 nan 0.000 0.252 201 P C -0.919 176.495 177.300 0.190 0.000 1.694 201 P CA 0.101 63.323 63.100 0.203 0.000 1.163 201 P CB 0.003 31.795 31.700 0.154 0.000 1.934 202 D N 1.717 122.253 120.400 0.225 0.000 2.505 202 D HA 0.214 4.841 4.640 -0.021 0.000 0.242 202 D C -0.379 176.026 176.300 0.175 0.000 1.136 202 D CA -0.151 53.967 54.000 0.196 0.000 0.954 202 D CB 0.144 41.089 40.800 0.243 0.000 1.002 202 D HN 0.110 nan 8.370 nan 0.000 0.512 203 S N 1.120 116.899 115.700 0.133 0.000 2.789 203 S HA 0.762 5.220 4.470 -0.021 0.000 0.286 203 S C 0.393 175.039 174.600 0.077 0.000 1.153 203 S CA -0.165 58.106 58.200 0.119 0.000 1.084 203 S CB 1.314 64.593 63.200 0.132 0.000 1.036 203 S HN 0.585 nan 8.310 nan 0.000 0.484 204 A N 3.793 126.644 122.820 0.052 0.000 6.082 204 A HA -0.270 4.037 4.320 -0.021 0.000 0.269 204 A C 1.481 179.108 177.584 0.072 0.000 2.078 204 A CA 1.177 53.237 52.037 0.038 0.000 0.711 204 A CB -1.824 17.200 19.000 0.039 0.000 1.114 204 A HN 1.226 nan 8.150 nan 0.000 0.371 205 R N -0.932 119.601 120.500 0.054 0.000 2.583 205 R HA -0.373 3.954 4.340 -0.021 0.000 0.214 205 R C 2.169 178.550 176.300 0.135 0.000 0.841 205 R CA 2.862 58.975 56.100 0.022 0.000 0.813 205 R CB -0.753 29.594 30.300 0.079 0.000 0.815 205 R HN 0.709 nan 8.270 nan 0.000 0.446 206 K N -0.211 120.327 120.400 0.230 0.000 2.015 206 K HA -0.162 4.145 4.320 -0.021 0.000 0.216 206 K C -0.851 175.865 176.600 0.194 0.000 1.052 206 K CA 1.982 58.419 56.287 0.250 0.000 0.937 206 K CB -0.615 31.995 32.500 0.184 0.000 0.719 206 K HN 0.251 nan 8.250 nan 0.000 0.446 207 P HA -0.147 nan 4.420 nan 0.000 0.225 207 P C 1.337 178.723 177.300 0.144 0.000 1.156 207 P CA 1.078 64.251 63.100 0.122 0.000 0.787 207 P CB -0.132 31.623 31.700 0.092 0.000 0.802 208 F N 0.106 120.014 119.950 -0.070 0.000 2.060 208 F HA -0.185 4.330 4.527 -0.021 0.000 0.295 208 F C 2.041 177.778 175.800 -0.105 0.000 1.120 208 F CA 1.146 59.044 58.000 -0.171 0.000 1.205 208 F CB -0.541 38.242 39.000 -0.363 0.000 0.986 208 F HN -0.303 nan 8.300 nan 0.000 0.470 209 F N 1.367 121.192 119.950 -0.209 0.000 2.120 209 F HA -0.213 4.302 4.527 -0.020 0.000 0.300 209 F C 2.437 178.158 175.800 -0.132 0.000 1.095 209 F CA 1.730 59.572 58.000 -0.263 0.000 1.249 209 F CB -1.104 37.832 39.000 -0.106 0.000 0.995 209 F HN -0.043 nan 8.300 nan 0.000 0.480 210 K N 0.159 120.647 120.400 0.147 0.000 2.209 210 K HA -0.161 4.146 4.320 -0.021 0.000 0.204 210 K C 2.084 178.729 176.600 0.076 0.000 1.048 210 K CA 0.699 57.051 56.287 0.108 0.000 0.940 210 K CB -0.209 32.354 32.500 0.106 0.000 0.729 210 K HN 0.247 nan 8.250 nan 0.000 0.451 211 L N 0.762 122.014 121.223 0.048 0.000 2.209 211 L HA -0.069 4.259 4.340 -0.021 0.000 0.207 211 L C 1.714 178.595 176.870 0.019 0.000 1.094 211 L CA 0.898 55.767 54.840 0.049 0.000 0.790 211 L CB -0.336 41.774 42.059 0.085 0.000 0.932 211 L HN 0.172 nan 8.230 nan 0.000 0.447 212 L N 0.326 121.516 121.223 -0.056 0.000 2.027 212 L HA -0.162 4.166 4.340 -0.021 0.000 0.206 212 L C 2.907 179.782 176.870 0.007 0.000 1.074 212 L CA 2.361 57.167 54.840 -0.057 0.000 0.745 212 L CB -1.376 40.603 42.059 -0.133 0.000 0.898 212 L HN 0.420 nan 8.230 nan 0.000 0.433 213 T N -4.754 109.826 114.554 0.044 0.000 2.867 213 T HA -0.171 4.166 4.350 -0.021 0.000 0.268 213 T C 2.171 176.994 174.700 0.205 0.000 1.057 213 T CA 1.432 63.591 62.100 0.098 0.000 1.136 213 T CB -0.537 68.424 68.868 0.154 0.000 0.874 213 T HN 0.190 nan 8.240 nan 0.000 0.466 214 S N 0.967 116.761 115.700 0.158 0.000 2.399 214 S HA -0.070 4.388 4.470 -0.021 0.000 0.231 214 S C 2.048 176.736 174.600 0.146 0.000 1.022 214 S CA 1.144 59.439 58.200 0.158 0.000 0.983 214 S CB -0.336 62.923 63.200 0.098 0.000 0.803 214 S HN 0.661 nan 8.310 nan 0.000 0.480 215 K N -0.059 120.399 120.400 0.097 0.000 2.262 215 K HA 0.230 4.537 4.320 -0.021 0.000 0.200 215 K C 1.834 178.465 176.600 0.052 0.000 1.049 215 K CA 0.659 56.988 56.287 0.071 0.000 0.979 215 K CB -0.082 32.447 32.500 0.049 0.000 0.773 215 K HN 0.386 nan 8.250 nan 0.000 0.474 216 I N 0.107 120.687 120.570 0.018 0.000 2.546 216 I HA -0.225 3.932 4.170 -0.021 0.000 0.255 216 I C 1.533 177.599 176.117 -0.085 0.000 1.163 216 I CA 1.119 62.381 61.300 -0.062 0.000 1.457 216 I CB -0.024 37.889 38.000 -0.146 0.000 1.092 216 I HN 0.083 nan 8.210 nan 0.000 0.434 217 Y N 0.865 121.177 120.300 0.020 0.000 2.457 217 Y HA -0.073 4.464 4.550 -0.022 0.000 0.292 217 Y C 2.318 178.245 175.900 0.044 0.000 1.125 217 Y CA 0.836 58.953 58.100 0.028 0.000 1.254 217 Y CB -0.107 38.369 38.460 0.026 0.000 1.012 217 Y HN -0.030 nan 8.280 nan 0.000 0.555 218 K N -0.592 119.915 120.400 0.179 0.000 2.167 218 K HA -0.025 4.283 4.320 -0.021 0.000 0.203 218 K C 2.050 178.718 176.600 0.114 0.000 1.052 218 K CA 0.794 57.160 56.287 0.132 0.000 0.956 218 K CB -0.525 32.038 32.500 0.104 0.000 0.735 218 K HN 0.184 nan 8.250 nan 0.000 0.451 219 V N 1.839 121.809 119.914 0.094 0.000 2.358 219 V HA -0.189 3.918 4.120 -0.021 0.000 0.246 219 V C 2.394 178.596 176.094 0.180 0.000 1.047 219 V CA 1.295 63.657 62.300 0.104 0.000 1.035 219 V CB -0.422 31.446 31.823 0.076 0.000 0.658 219 V HN 0.161 nan 8.190 nan 0.000 0.452 220 L N 0.464 121.779 121.223 0.154 0.000 2.083 220 L HA -0.202 4.126 4.340 -0.021 0.000 0.209 220 L C 2.742 179.745 176.870 0.222 0.000 1.083 220 L CA 2.090 57.044 54.840 0.191 0.000 0.752 220 L CB -0.610 41.483 42.059 0.055 0.000 0.899 220 L HN 0.563 nan 8.230 nan 0.000 0.433 221 E N -0.094 120.211 120.200 0.175 0.000 2.112 221 E HA -0.209 4.128 4.350 -0.021 0.000 0.190 221 E C 1.713 178.388 176.600 0.124 0.000 0.979 221 E CA 1.027 57.515 56.400 0.146 0.000 0.814 221 E CB -0.243 29.535 29.700 0.129 0.000 0.762 221 E HN 0.535 nan 8.360 nan 0.000 0.460 222 E N 0.360 120.631 120.200 0.118 0.000 2.230 222 E HA -0.028 4.309 4.350 -0.021 0.000 0.192 222 E C 1.856 178.493 176.600 0.062 0.000 0.987 222 E CA 0.531 56.985 56.400 0.089 0.000 0.841 222 E CB 0.290 30.046 29.700 0.092 0.000 0.783 222 E HN 0.094 nan 8.360 nan 0.000 0.481 223 K N -0.251 120.189 120.400 0.068 0.000 2.225 223 K HA 0.110 4.417 4.320 -0.021 0.000 0.204 223 K C 0.509 177.016 176.600 -0.154 0.000 1.047 223 K CA 0.597 56.842 56.287 -0.070 0.000 0.970 223 K CB -0.028 32.390 32.500 -0.136 0.000 0.939 223 K HN 0.015 nan 8.250 nan 0.000 0.472 224 Y N 2.161 122.490 120.300 0.049 0.000 2.392 224 Y HA 0.170 4.708 4.550 -0.020 0.000 0.323 224 Y C 0.389 176.318 175.900 0.048 0.000 1.291 224 Y CA -0.677 57.455 58.100 0.053 0.000 1.345 224 Y CB 0.416 38.912 38.460 0.059 0.000 1.320 224 Y HN -0.180 nan 8.280 nan 0.000 0.518 225 K N 0.726 121.255 120.400 0.216 0.000 2.430 225 K HA 0.079 4.387 4.320 -0.021 0.000 0.280 225 K C -0.153 176.511 176.600 0.107 0.000 1.063 225 K CA -0.004 56.358 56.287 0.125 0.000 1.071 225 K CB -0.358 32.208 32.500 0.110 0.000 0.899 225 K HN 0.614 nan 8.250 nan 0.000 0.473 226 T N -0.200 114.405 114.554 0.085 0.000 2.825 226 T HA -0.001 4.337 4.350 -0.021 0.000 0.270 226 T C 0.696 175.427 174.700 0.051 0.000 0.919 226 T CA -0.758 61.388 62.100 0.075 0.000 1.159 226 T CB -0.081 68.831 68.868 0.073 0.000 0.889 226 T HN 0.514 nan 8.240 nan 0.000 0.565 227 S N 2.316 118.035 115.700 0.031 0.000 2.994 227 S HA 0.551 5.008 4.470 -0.021 0.000 0.247 227 S C 1.373 175.947 174.600 -0.043 0.000 1.323 227 S CA -0.402 57.778 58.200 -0.034 0.000 1.246 227 S CB -0.980 62.166 63.200 -0.091 0.000 0.994 227 S HN 1.598 nan 8.310 nan 0.000 0.484 228 G N 1.273 110.098 108.800 0.043 0.000 2.826 228 G HA2 -0.147 3.801 3.960 -0.021 0.000 0.233 228 G HA3 -0.147 3.801 3.960 -0.021 0.000 0.233 228 G C 0.346 175.360 174.900 0.190 0.000 1.296 228 G CA 0.289 45.459 45.100 0.116 0.000 1.001 228 G HN 1.528 nan 8.290 nan 0.000 0.576 229 S N -3.599 112.288 115.700 0.312 0.000 3.556 229 S HA 0.279 4.736 4.470 -0.021 0.000 0.136 229 S C 0.901 175.712 174.600 0.352 0.000 0.816 229 S CA 1.490 59.871 58.200 0.302 0.000 1.420 229 S CB -0.699 62.647 63.200 0.243 0.000 1.235 229 S HN 2.808 nan 8.310 nan 0.000 0.338 230 L N -0.619 120.787 121.223 0.305 0.000 2.423 230 L HA -0.084 4.243 4.340 -0.021 0.000 0.469 230 L C 0.567 177.803 176.870 0.610 0.000 0.731 230 L CA 2.115 57.105 54.840 0.250 0.000 2.795 230 L CB -1.772 40.254 42.059 -0.054 0.000 0.945 230 L HN 0.693 nan 8.230 nan 0.000 0.656 231 Y N 0.313 120.790 120.300 0.295 0.000 2.262 231 Y HA 0.068 4.605 4.550 -0.021 0.000 0.295 231 Y C 2.244 178.207 175.900 0.105 0.000 1.121 231 Y CA 2.211 60.261 58.100 -0.083 0.000 1.144 231 Y CB -0.154 38.150 38.460 -0.259 0.000 1.043 231 Y HN 0.247 nan 8.280 nan 0.000 0.528 232 T N -0.489 114.187 114.554 0.203 0.000 2.746 232 T HA -0.228 4.110 4.350 -0.021 0.000 0.267 232 T C 2.063 176.826 174.700 0.105 0.000 1.039 232 T CA 1.554 63.731 62.100 0.128 0.000 1.142 232 T CB -1.134 67.844 68.868 0.183 0.000 0.866 232 T HN 0.453 nan 8.240 nan 0.000 0.444 233 C N 0.341 119.754 119.300 0.189 0.000 2.413 233 C HA -0.065 4.382 4.460 -0.021 0.000 0.277 233 C C 2.438 177.673 174.990 0.409 0.000 1.228 233 C CA 0.041 59.194 59.018 0.226 0.000 1.731 233 C CB -1.269 26.552 27.740 0.136 0.000 2.042 233 C HN 0.733 nan 8.230 nan 0.000 0.468 234 W N 0.854 122.295 121.300 0.235 0.000 2.381 234 W HA -0.124 4.524 4.660 -0.020 0.000 0.301 234 W C 2.698 179.052 176.519 -0.274 0.000 1.205 234 W CA 1.686 58.997 57.345 -0.058 0.000 1.285 234 W CB -0.575 28.813 29.460 -0.121 0.000 1.133 234 W HN 0.377 nan 8.180 nan 0.000 0.521 235 S N 0.671 116.209 115.700 -0.269 0.000 2.356 235 S HA -0.236 4.221 4.470 -0.021 0.000 0.223 235 S C 1.617 176.103 174.600 -0.189 0.000 1.032 235 S CA 1.904 59.930 58.200 -0.290 0.000 1.005 235 S CB -0.418 62.602 63.200 -0.301 0.000 0.867 235 S HN 0.374 nan 8.310 nan 0.000 0.449 236 E N -0.501 119.646 120.200 -0.089 0.000 2.072 236 E HA -0.107 4.230 4.350 -0.021 0.000 0.191 236 E C 1.823 178.372 176.600 -0.084 0.000 0.985 236 E CA 1.217 57.588 56.400 -0.049 0.000 0.801 236 E CB -0.295 29.415 29.700 0.017 0.000 0.750 236 E HN 0.648 nan 8.360 nan 0.000 0.452 237 F N 2.104 121.911 119.950 -0.238 0.000 2.102 237 F HA -0.227 4.288 4.527 -0.021 0.000 0.298 237 F C 2.594 178.118 175.800 -0.461 0.000 1.105 237 F CA 2.075 59.887 58.000 -0.313 0.000 1.239 237 F CB -0.659 38.163 39.000 -0.297 0.000 0.991 237 F HN -0.022 nan 8.300 nan 0.000 0.474 238 T N -1.919 112.190 114.554 -0.743 0.000 2.821 238 T HA -0.208 4.129 4.350 -0.021 0.000 0.267 238 T C 1.833 176.247 174.700 -0.476 0.000 1.046 238 T CA 1.497 63.132 62.100 -0.775 0.000 1.139 238 T CB -0.690 67.710 68.868 -0.781 0.000 0.871 238 T HN 0.455 nan 8.240 nan 0.000 0.454 239 Q N 1.314 120.918 119.800 -0.326 0.000 2.084 239 Q HA -0.097 4.230 4.340 -0.021 0.000 0.202 239 Q C 2.426 178.299 176.000 -0.212 0.000 0.978 239 Q CA 1.699 57.383 55.803 -0.199 0.000 0.844 239 Q CB -0.202 28.466 28.738 -0.116 0.000 0.898 239 Q HN 0.809 nan 8.270 nan 0.000 0.426 240 K N -0.269 119.975 120.400 -0.259 0.000 2.167 240 K HA 0.039 4.346 4.320 -0.021 0.000 0.203 240 K C 0.180 176.605 176.600 -0.292 0.000 1.052 240 K CA 0.852 57.005 56.287 -0.223 0.000 0.956 240 K CB 0.186 32.585 32.500 -0.169 0.000 0.735 240 K HN -0.136 nan 8.250 nan 0.000 0.451 241 T N 1.497 115.767 114.554 -0.474 0.000 2.817 241 T HA 0.107 4.444 4.350 -0.021 0.000 0.293 241 T C 0.117 174.608 174.700 -0.348 0.000 0.964 241 T CA -0.488 61.313 62.100 -0.498 0.000 1.085 241 T CB 1.685 70.034 68.868 -0.866 0.000 0.921 241 T HN 0.131 nan 8.240 nan 0.000 0.502 242 Q N 1.457 121.108 119.800 -0.248 0.000 2.402 242 Q HA 0.319 4.646 4.340 -0.021 0.000 0.231 242 Q C 1.372 177.282 176.000 -0.150 0.000 0.888 242 Q CA 0.257 55.956 55.803 -0.173 0.000 0.938 242 Q CB 0.280 28.946 28.738 -0.120 0.000 1.086 242 Q HN 0.851 nan 8.270 nan 0.000 0.543 243 G N -0.182 108.522 108.800 -0.160 0.000 2.510 243 G HA2 0.240 4.188 3.960 -0.021 0.000 0.280 243 G HA3 0.240 4.188 3.960 -0.021 0.000 0.280 243 G C -0.755 174.068 174.900 -0.129 0.000 1.386 243 G CA -0.449 44.581 45.100 -0.116 0.000 1.047 243 G HN 0.108 nan 8.290 nan 0.000 0.527 244 Q N -0.442 119.306 119.800 -0.087 0.000 2.286 244 Q HA 0.273 4.600 4.340 -0.021 0.000 0.267 244 Q C -0.085 175.825 176.000 -0.148 0.000 1.028 244 Q CA 0.130 55.854 55.803 -0.131 0.000 0.901 244 Q CB 0.254 28.912 28.738 -0.132 0.000 1.183 244 Q HN 0.297 nan 8.270 nan 0.000 0.392 245 I N 5.184 125.644 120.570 -0.184 0.000 2.496 245 I HA 0.107 4.264 4.170 -0.021 0.000 0.285 245 I C -0.470 175.537 176.117 -0.183 0.000 1.080 245 I CA -0.281 60.956 61.300 -0.104 0.000 1.404 245 I CB 0.319 38.285 38.000 -0.058 0.000 1.403 245 I HN 0.631 nan 8.210 nan 0.000 0.539 246 Y N 3.643 123.956 120.300 0.021 0.000 2.446 246 Y HA 0.733 5.270 4.550 -0.022 0.000 0.338 246 Y C 0.611 176.528 175.900 0.027 0.000 1.055 246 Y CA -0.550 57.578 58.100 0.047 0.000 1.101 246 Y CB 2.232 40.733 38.460 0.068 0.000 1.221 246 Y HN 0.581 nan 8.280 nan 0.000 0.460 247 G N 2.152 111.075 108.800 0.204 0.000 2.720 247 G HA2 0.616 4.563 3.960 -0.021 0.000 0.295 247 G HA3 0.616 4.563 3.960 -0.021 0.000 0.295 247 G C -2.308 172.722 174.900 0.216 0.000 1.437 247 G CA -0.633 44.547 45.100 0.133 0.000 0.886 247 G HN 0.625 nan 8.290 nan 0.000 0.509 248 I N 0.112 120.837 120.570 0.258 0.000 2.619 248 I HA 0.673 4.830 4.170 -0.021 0.000 0.292 248 I C -0.958 175.373 176.117 0.357 0.000 1.100 248 I CA -1.011 60.449 61.300 0.265 0.000 1.043 248 I CB 2.187 40.346 38.000 0.265 0.000 1.239 248 I HN 0.385 nan 8.210 nan 0.000 0.420 249 K N 7.413 127.953 120.400 0.235 0.000 2.376 249 K HA 0.637 4.944 4.320 -0.021 0.000 0.257 249 K C -1.619 175.081 176.600 0.168 0.000 0.939 249 K CA -0.639 55.764 56.287 0.193 0.000 0.809 249 K CB 1.877 34.366 32.500 -0.019 0.000 1.121 249 K HN 0.476 nan 8.250 nan 0.000 0.425 250 V N 0.384 120.430 119.914 0.218 0.000 2.495 250 V HA 0.455 4.563 4.120 -0.021 0.000 0.298 250 V C -0.405 175.776 176.094 0.145 0.000 1.031 250 V CA -0.947 61.450 62.300 0.162 0.000 0.871 250 V CB 1.677 33.587 31.823 0.144 0.000 0.988 250 V HN 0.698 nan 8.190 nan 0.000 0.432 251 D N 3.508 123.960 120.400 0.086 0.000 2.225 251 D HA 0.491 5.118 4.640 -0.021 0.000 0.248 251 D C -0.501 175.818 176.300 0.031 0.000 1.096 251 D CA -0.060 53.971 54.000 0.052 0.000 0.863 251 D CB 2.238 43.051 40.800 0.021 0.000 1.156 251 D HN 0.515 nan 8.370 nan 0.000 0.450 252 I N 2.379 122.950 120.570 0.001 0.000 2.428 252 I HA 0.098 4.255 4.170 -0.021 0.000 0.289 252 I C 0.875 176.986 176.117 -0.010 0.000 1.019 252 I CA -0.301 60.978 61.300 -0.035 0.000 1.351 252 I CB 0.836 38.734 38.000 -0.170 0.000 1.412 252 I HN 0.152 nan 8.210 nan 0.000 0.513 253 R N 4.343 124.855 120.500 0.019 0.000 2.489 253 R HA 0.011 4.338 4.340 -0.021 0.000 0.287 253 R C -0.191 176.134 176.300 0.042 0.000 1.053 253 R CA -0.076 56.040 56.100 0.026 0.000 1.036 253 R CB -0.006 30.322 30.300 0.047 0.000 0.966 253 R HN 0.611 nan 8.270 nan 0.000 0.432 254 D N 3.270 123.685 120.400 0.024 0.000 3.306 254 D HA -0.242 4.385 4.640 -0.021 0.000 0.194 254 D C 0.431 176.777 176.300 0.077 0.000 1.231 254 D CA 1.053 55.081 54.000 0.047 0.000 0.840 254 D CB -0.342 40.526 40.800 0.114 0.000 0.851 254 D HN 0.660 nan 8.370 nan 0.000 0.406 255 A N 3.232 126.088 122.820 0.060 0.000 1.930 255 A HA -0.194 4.114 4.320 -0.021 0.000 0.217 255 A C 1.729 179.440 177.584 0.212 0.000 1.175 255 A CA 1.134 53.243 52.037 0.120 0.000 0.627 255 A CB -0.467 18.597 19.000 0.107 0.000 0.815 255 A HN 0.609 nan 8.150 nan 0.000 0.443 256 Y N 0.078 120.357 120.300 -0.036 0.000 2.181 256 Y HA -0.058 4.479 4.550 -0.021 0.000 0.288 256 Y C 2.724 178.550 175.900 -0.123 0.000 1.146 256 Y CA 0.614 58.672 58.100 -0.070 0.000 1.164 256 Y CB -1.166 37.260 38.460 -0.057 0.000 0.982 256 Y HN 0.316 nan 8.280 nan 0.000 0.515 257 G N -1.219 107.618 108.800 0.062 0.000 2.650 257 G HA2 -0.162 3.785 3.960 -0.021 0.000 0.214 257 G HA3 -0.162 3.785 3.960 -0.021 0.000 0.214 257 G C 1.310 175.871 174.900 -0.565 0.000 1.136 257 G CA 0.386 45.314 45.100 -0.287 0.000 0.789 257 G HN 0.444 nan 8.290 nan 0.000 0.536 258 N N -0.492 118.096 118.700 -0.187 0.000 2.353 258 N HA 0.093 4.820 4.740 -0.021 0.000 0.185 258 N C -0.006 175.397 175.510 -0.178 0.000 1.098 258 N CA -0.402 52.583 53.050 -0.108 0.000 0.872 258 N CB 0.725 39.264 38.487 0.086 0.000 0.970 258 N HN 0.034 nan 8.380 nan 0.000 0.467 259 V N 2.296 122.010 119.914 -0.334 0.000 2.585 259 V HA -0.008 4.099 4.120 -0.021 0.000 0.296 259 V C 0.172 175.950 176.094 -0.526 0.000 1.035 259 V CA 0.251 62.120 62.300 -0.718 0.000 1.084 259 V CB 0.741 32.162 31.823 -0.671 0.000 0.953 259 V HN 0.122 nan 8.190 nan 0.000 0.483 260 K N 4.823 124.915 120.400 -0.512 0.000 2.284 260 K HA 0.351 4.659 4.320 -0.021 0.000 0.287 260 K C 0.639 177.129 176.600 -0.184 0.000 1.081 260 K CA -0.216 55.944 56.287 -0.211 0.000 0.910 260 K CB 0.862 33.349 32.500 -0.021 0.000 1.088 260 K HN 0.420 nan 8.250 nan 0.000 0.478 261 I N 4.900 125.371 120.570 -0.165 0.000 2.151 261 I HA -0.236 3.922 4.170 -0.021 0.000 0.243 261 I C -0.996 175.076 176.117 -0.076 0.000 1.080 261 I CA 1.296 62.518 61.300 -0.129 0.000 1.339 261 I CB -0.821 37.107 38.000 -0.120 0.000 1.039 261 I HN 0.609 nan 8.210 nan 0.000 0.409 262 P HA -0.185 nan 4.420 nan 0.000 0.215 262 P C 2.026 179.320 177.300 -0.011 0.000 1.163 262 P CA 1.534 64.620 63.100 -0.025 0.000 0.894 262 P CB -0.088 31.606 31.700 -0.009 0.000 0.791 263 V N -0.921 119.010 119.914 0.028 0.000 2.343 263 V HA -0.214 3.893 4.120 -0.021 0.000 0.247 263 V C 2.427 178.530 176.094 0.015 0.000 1.051 263 V CA 1.553 63.892 62.300 0.064 0.000 1.036 263 V CB -1.292 30.694 31.823 0.272 0.000 0.654 263 V HN 0.049 nan 8.190 nan 0.000 0.451 264 L N -0.114 121.126 121.223 0.028 0.000 2.046 264 L HA -0.146 4.181 4.340 -0.021 0.000 0.208 264 L C 2.432 179.272 176.870 -0.050 0.000 1.077 264 L CA 1.944 56.781 54.840 -0.004 0.000 0.747 264 L CB -0.851 41.171 42.059 -0.061 0.000 0.896 264 L HN 0.374 nan 8.230 nan 0.000 0.432 265 C N -0.389 118.879 119.300 -0.053 0.000 2.413 265 C HA -0.181 4.266 4.460 -0.021 0.000 0.276 265 C C 2.616 177.575 174.990 -0.052 0.000 1.248 265 C CA 1.045 60.033 59.018 -0.050 0.000 1.742 265 C CB -0.939 26.775 27.740 -0.043 0.000 2.017 265 C HN 0.510 nan 8.230 nan 0.000 0.481 266 K N 0.673 121.035 120.400 -0.063 0.000 2.103 266 K HA -0.120 4.187 4.320 -0.021 0.000 0.207 266 K C 1.734 178.272 176.600 -0.103 0.000 1.048 266 K CA 1.210 57.450 56.287 -0.079 0.000 0.930 266 K CB -0.252 32.190 32.500 -0.096 0.000 0.716 266 K HN 0.496 nan 8.250 nan 0.000 0.444 267 L N 0.388 121.533 121.223 -0.130 0.000 2.049 267 L HA -0.099 4.228 4.340 -0.021 0.000 0.203 267 L C 2.260 179.095 176.870 -0.058 0.000 1.074 267 L CA 0.976 55.740 54.840 -0.126 0.000 0.749 267 L CB -0.396 41.563 42.059 -0.166 0.000 0.907 267 L HN 0.092 nan 8.230 nan 0.000 0.439 268 I N -0.315 120.223 120.570 -0.053 0.000 2.248 268 I HA -0.312 3.846 4.170 -0.021 0.000 0.248 268 I C 2.397 178.500 176.117 -0.024 0.000 1.107 268 I CA 1.183 62.462 61.300 -0.035 0.000 1.373 268 I CB -0.226 37.753 38.000 -0.036 0.000 1.055 268 I HN 0.291 nan 8.210 nan 0.000 0.418 269 Q N -0.200 119.582 119.800 -0.029 0.000 2.451 269 Q HA -0.027 4.301 4.340 -0.021 0.000 0.206 269 Q C 2.078 178.064 176.000 -0.022 0.000 0.947 269 Q CA 0.713 56.504 55.803 -0.020 0.000 0.937 269 Q CB 0.048 28.774 28.738 -0.020 0.000 1.025 269 Q HN 0.306 nan 8.270 nan 0.000 0.511 270 S N -1.135 114.547 115.700 -0.030 0.000 2.524 270 S HA 0.217 4.674 4.470 -0.021 0.000 0.216 270 S C 0.476 175.063 174.600 -0.021 0.000 0.987 270 S CA -0.311 57.873 58.200 -0.028 0.000 0.909 270 S CB 0.112 63.288 63.200 -0.041 0.000 0.781 270 S HN 0.311 nan 8.310 nan 0.000 0.521 271 I N 3.190 123.747 120.570 -0.020 0.000 2.496 271 I HA 0.239 4.396 4.170 -0.021 0.000 0.285 271 I C -2.228 173.851 176.117 -0.064 0.000 1.080 271 I CA -2.304 58.975 61.300 -0.035 0.000 1.404 271 I CB 0.531 38.513 38.000 -0.030 0.000 1.403 271 I HN 0.076 nan 8.210 nan 0.000 0.539 272 P HA -0.023 nan 4.420 nan 0.000 0.266 272 P C 0.788 177.964 177.300 -0.206 0.000 1.193 272 P CA 0.018 63.029 63.100 -0.148 0.000 0.770 272 P CB 0.408 31.960 31.700 -0.248 0.000 0.836 273 T N -1.287 113.218 114.554 -0.081 0.000 3.035 273 T HA -0.164 4.173 4.350 -0.021 0.000 0.268 273 T C 1.376 176.066 174.700 -0.017 0.000 1.109 273 T CA 1.365 63.446 62.100 -0.031 0.000 1.119 273 T CB -1.132 67.752 68.868 0.027 0.000 0.900 273 T HN 0.578 nan 8.240 nan 0.000 0.503 274 H N 0.774 119.860 119.070 0.026 0.000 2.495 274 H HA 0.272 4.815 4.556 -0.021 0.000 0.287 274 H C 1.845 177.192 175.328 0.033 0.000 1.033 274 H CA 0.670 56.735 56.048 0.027 0.000 1.307 274 H CB -0.558 29.218 29.762 0.023 0.000 1.401 274 H HN 0.328 nan 8.280 nan 0.000 0.555 275 L N -0.763 120.238 121.223 -0.369 0.000 2.298 275 L HA 0.239 4.567 4.340 -0.021 0.000 0.209 275 L C -0.221 176.609 176.870 -0.068 0.000 1.084 275 L CA -0.001 54.738 54.840 -0.168 0.000 0.816 275 L CB 0.466 42.388 42.059 -0.229 0.000 0.967 275 L HN 0.225 nan 8.230 nan 0.000 0.460 276 L N 1.025 122.202 121.223 -0.076 0.000 2.753 276 L HA 0.269 4.596 4.340 -0.021 0.000 0.259 276 L C -1.515 175.352 176.870 -0.005 0.000 0.958 276 L CA -0.643 54.187 54.840 -0.017 0.000 0.955 276 L CB 1.110 43.162 42.059 -0.012 0.000 1.317 276 L HN 0.005 nan 8.230 nan 0.000 0.436 277 D N 1.709 122.122 120.400 0.022 0.000 2.329 277 D HA 0.309 4.937 4.640 -0.021 0.000 0.246 277 D C 0.935 177.260 176.300 0.042 0.000 1.111 277 D CA -0.197 53.821 54.000 0.030 0.000 0.941 277 D CB 0.900 41.722 40.800 0.038 0.000 1.169 277 D HN 0.362 nan 8.370 nan 0.000 0.441 278 S N 0.177 115.901 115.700 0.040 0.000 2.380 278 S HA -0.274 4.184 4.470 -0.021 0.000 0.229 278 S C 1.592 176.234 174.600 0.070 0.000 1.043 278 S CA 1.720 59.948 58.200 0.047 0.000 1.038 278 S CB -0.407 62.817 63.200 0.039 0.000 0.872 278 S HN 0.684 nan 8.310 nan 0.000 0.456 279 E N 1.136 121.377 120.200 0.069 0.000 2.085 279 E HA -0.137 4.201 4.350 -0.021 0.000 0.194 279 E C 1.984 178.670 176.600 0.142 0.000 0.994 279 E CA 1.330 57.781 56.400 0.084 0.000 0.801 279 E CB -0.031 29.698 29.700 0.049 0.000 0.743 279 E HN 0.459 nan 8.360 nan 0.000 0.453 280 K N -0.159 120.327 120.400 0.142 0.000 2.116 280 K HA -0.054 4.254 4.320 -0.021 0.000 0.203 280 K C 2.137 178.862 176.600 0.209 0.000 1.052 280 K CA 1.029 57.442 56.287 0.210 0.000 0.952 280 K CB -0.007 32.586 32.500 0.155 0.000 0.729 280 K HN -0.001 nan 8.250 nan 0.000 0.446 281 K N 1.176 121.650 120.400 0.124 0.000 2.002 281 K HA -0.126 4.181 4.320 -0.021 0.000 0.209 281 K C 1.811 178.467 176.600 0.093 0.000 1.048 281 K CA 1.805 58.142 56.287 0.082 0.000 0.930 281 K CB -0.250 32.278 32.500 0.046 0.000 0.714 281 K HN 0.200 nan 8.250 nan 0.000 0.438 282 N N 0.077 118.843 118.700 0.111 0.000 2.137 282 N HA -0.203 4.524 4.740 -0.021 0.000 0.190 282 N C 1.743 177.345 175.510 0.153 0.000 1.017 282 N CA 1.133 54.250 53.050 0.111 0.000 0.859 282 N CB -0.193 38.361 38.487 0.111 0.000 1.002 282 N HN 0.099 nan 8.380 nan 0.000 0.428 283 F N 1.787 121.785 119.950 0.079 0.000 2.113 283 F HA -0.012 4.502 4.527 -0.021 0.000 0.297 283 F C 1.902 177.772 175.800 0.117 0.000 1.103 283 F CA 1.058 59.126 58.000 0.113 0.000 1.248 283 F CB -0.252 38.838 39.000 0.150 0.000 0.999 283 F HN -0.068 nan 8.300 nan 0.000 0.475 284 I N -0.548 119.991 120.570 -0.051 0.000 2.286 284 I HA -0.280 3.877 4.170 -0.021 0.000 0.248 284 I C 2.292 178.341 176.117 -0.112 0.000 1.115 284 I CA 0.990 62.197 61.300 -0.154 0.000 1.392 284 I CB -0.616 37.370 38.000 -0.024 0.000 1.065 284 I HN 0.019 nan 8.210 nan 0.000 0.418 285 V N 2.010 121.889 119.914 -0.058 0.000 2.255 285 V HA -0.319 3.788 4.120 -0.021 0.000 0.247 285 V C 2.198 178.251 176.094 -0.069 0.000 1.051 285 V CA 2.590 64.861 62.300 -0.049 0.000 1.018 285 V CB -0.908 30.905 31.823 -0.017 0.000 0.641 285 V HN 0.633 nan 8.190 nan 0.000 0.445 286 D N -1.314 119.047 120.400 -0.065 0.000 2.183 286 D HA -0.234 4.394 4.640 -0.021 0.000 0.203 286 D C 2.015 178.241 176.300 -0.122 0.000 0.969 286 D CA 1.362 55.324 54.000 -0.064 0.000 0.842 286 D CB -0.680 40.120 40.800 -0.000 0.000 0.957 286 D HN 0.590 nan 8.370 nan 0.000 0.484 287 H N 0.381 119.262 119.070 -0.314 0.000 2.456 287 H HA -0.040 4.504 4.556 -0.021 0.000 0.296 287 H C 1.307 176.479 175.328 -0.259 0.000 1.079 287 H CA 0.873 56.709 56.048 -0.353 0.000 1.322 287 H CB 0.196 29.571 29.762 -0.645 0.000 1.388 287 H HN 0.103 nan 8.280 nan 0.000 0.538 288 I N 0.384 120.852 120.570 -0.170 0.000 2.876 288 I HA -0.093 4.064 4.170 -0.021 0.000 0.264 288 I C 2.099 178.096 176.117 -0.199 0.000 1.204 288 I CA 0.639 61.830 61.300 -0.182 0.000 1.485 288 I CB -0.644 37.288 38.000 -0.112 0.000 1.103 288 I HN 0.140 nan 8.210 nan 0.000 0.446 289 S N 0.850 116.438 115.700 -0.187 0.000 2.486 289 S HA 0.126 4.583 4.470 -0.021 0.000 0.220 289 S C 0.898 175.355 174.600 -0.240 0.000 1.011 289 S CA 0.251 58.353 58.200 -0.163 0.000 0.921 289 S CB 0.084 63.222 63.200 -0.103 0.000 0.785 289 S HN 0.410 nan 8.310 nan 0.000 0.517 290 N N 2.553 121.034 118.700 -0.366 0.000 2.806 290 N HA 0.188 4.915 4.740 -0.021 0.000 0.315 290 N C -1.131 173.738 175.510 -1.068 0.000 1.738 290 N CA -0.015 52.611 53.050 -0.707 0.000 0.993 290 N CB 0.639 38.855 38.487 -0.452 0.000 1.324 290 N HN 0.442 nan 8.380 nan 0.000 0.493 291 Q N 0.641 120.028 119.800 -0.688 0.000 2.369 291 Q HA 0.251 4.578 4.340 -0.021 0.000 0.247 291 Q C -0.759 175.049 176.000 -0.320 0.000 1.083 291 Q CA 0.110 55.643 55.803 -0.449 0.000 0.905 291 Q CB 0.165 28.788 28.738 -0.191 0.000 1.305 291 Q HN 0.183 nan 8.270 nan 0.000 0.465 292 F N 1.787 121.762 119.950 0.042 0.000 2.421 292 F HA 0.510 5.024 4.527 -0.022 0.000 0.337 292 F C 0.290 176.150 175.800 0.100 0.000 1.105 292 F CA -1.202 56.858 58.000 0.100 0.000 1.049 292 F CB 1.246 40.303 39.000 0.094 0.000 1.139 292 F HN 0.165 nan 8.300 nan 0.000 0.479 293 V N -0.208 119.928 119.914 0.369 0.000 2.925 293 V HA 0.975 5.082 4.120 -0.021 0.000 0.311 293 V C -0.718 175.573 176.094 0.329 0.000 1.104 293 V CA -1.355 61.100 62.300 0.259 0.000 0.954 293 V CB 1.211 33.157 31.823 0.205 0.000 1.022 293 V HN 0.974 nan 8.190 nan 0.000 0.427 294 A N 2.307 125.285 122.820 0.263 0.000 2.324 294 A HA 0.895 5.203 4.320 -0.021 0.000 0.330 294 A C -0.419 177.354 177.584 0.316 0.000 1.165 294 A CA -0.410 51.813 52.037 0.309 0.000 0.813 294 A CB 1.407 20.567 19.000 0.268 0.000 1.197 294 A HN 1.186 nan 8.150 nan 0.000 0.484 295 F N 1.368 121.395 119.950 0.128 0.000 2.495 295 F HA 0.397 4.908 4.527 -0.027 0.000 0.271 295 F C 0.770 176.531 175.800 -0.064 0.000 0.889 295 F CA 0.544 58.518 58.000 -0.044 0.000 1.129 295 F CB 0.464 39.306 39.000 -0.263 0.000 1.169 295 F HN 0.483 nan 8.300 nan 0.000 0.781 296 R N 0.718 121.157 120.500 -0.103 0.000 2.585 296 R HA 0.391 4.718 4.340 -0.021 0.000 0.278 296 R C 0.116 176.420 176.300 0.007 0.000 1.663 296 R CA -0.248 55.741 56.100 -0.185 0.000 1.592 296 R CB 0.682 30.806 30.300 -0.293 0.000 1.200 296 R HN 0.259 nan 8.270 nan 0.000 0.611 297 R N -0.108 120.412 120.500 0.033 0.000 4.002 297 R HA -0.244 4.083 4.340 -0.021 0.000 0.443 297 R C -0.288 176.071 176.300 0.097 0.000 0.770 297 R CA 2.108 58.244 56.100 0.060 0.000 1.648 297 R CB -0.997 29.322 30.300 0.032 0.000 2.287 297 R HN 0.427 nan 8.270 nan 0.000 0.454 298 K N 1.461 121.956 120.400 0.159 0.000 2.138 298 K HA 0.573 4.881 4.320 -0.021 0.000 0.263 298 K C -0.177 176.560 176.600 0.228 0.000 0.965 298 K CA -0.649 55.727 56.287 0.148 0.000 0.868 298 K CB 1.783 34.364 32.500 0.136 0.000 1.083 298 K HN -0.003 nan 8.250 nan 0.000 0.443 299 I N 2.339 122.947 120.570 0.063 0.000 2.428 299 I HA 0.288 4.445 4.170 -0.021 0.000 0.296 299 I C -0.819 175.292 176.117 -0.010 0.000 0.985 299 I CA -0.950 60.429 61.300 0.132 0.000 1.260 299 I CB 0.625 38.660 38.000 0.058 0.000 1.389 299 I HN 0.531 nan 8.210 nan 0.000 0.484 300 Y N 3.634 124.064 120.300 0.217 0.000 2.512 300 Y HA 0.388 4.928 4.550 -0.017 0.000 0.348 300 Y C -0.180 175.919 175.900 0.331 0.000 0.990 300 Y CA -0.957 57.289 58.100 0.243 0.000 1.033 300 Y CB 1.841 40.454 38.460 0.255 0.000 1.259 300 Y HN 0.355 nan 8.280 nan 0.000 0.461 301 K N 3.138 123.807 120.400 0.448 0.000 2.234 301 K HA 0.126 4.433 4.320 -0.021 0.000 0.277 301 K C -1.149 175.631 176.600 0.300 0.000 1.038 301 K CA -0.465 56.056 56.287 0.390 0.000 0.888 301 K CB 0.756 33.448 32.500 0.319 0.000 1.091 301 K HN 0.789 nan 8.250 nan 0.000 0.467 302 W N 6.084 127.424 121.300 0.067 0.000 2.338 302 W HA 0.095 4.739 4.660 -0.026 0.000 0.307 302 W C -0.254 176.244 176.519 -0.035 0.000 1.167 302 W CA -0.262 57.101 57.345 0.029 0.000 1.208 302 W CB 0.775 30.235 29.460 0.000 0.000 1.228 302 W HN 0.746 nan 8.180 nan 0.000 0.499 303 N N 2.807 121.324 118.700 -0.305 0.000 2.184 303 N HA -0.030 4.698 4.740 -0.021 0.000 0.234 303 N C -0.802 174.531 175.510 -0.294 0.000 1.282 303 N CA -0.321 52.608 53.050 -0.202 0.000 0.877 303 N CB -0.725 37.694 38.487 -0.114 0.000 1.184 303 N HN 0.421 nan 8.380 nan 0.000 0.510 304 H N 1.244 119.879 119.070 -0.725 0.000 2.787 304 H HA 0.555 5.100 4.556 -0.018 0.000 0.275 304 H C 1.242 176.467 175.328 -0.171 0.000 1.183 304 H CA 0.887 56.542 56.048 -0.655 0.000 1.290 304 H CB -0.304 28.659 29.762 -1.333 0.000 1.438 304 H HN 0.447 nan 8.280 nan 0.000 0.487 305 G N 3.300 111.854 108.800 -0.410 0.000 2.574 305 G HA2 -0.295 3.652 3.960 -0.021 0.000 0.282 305 G HA3 -0.295 3.652 3.960 -0.021 0.000 0.282 305 G C -0.514 174.352 174.900 -0.057 0.000 1.257 305 G CA 0.063 44.988 45.100 -0.291 0.000 0.956 305 G HN 0.691 nan 8.290 nan 0.000 0.560 306 L N 0.113 121.285 121.223 -0.085 0.000 2.334 306 L HA 0.502 4.829 4.340 -0.021 0.000 0.277 306 L C 0.903 177.747 176.870 -0.045 0.000 1.075 306 L CA -0.751 54.023 54.840 -0.110 0.000 0.804 306 L CB 1.346 43.223 42.059 -0.303 0.000 1.174 306 L HN 0.469 nan 8.230 nan 0.000 0.438 307 L N 3.130 124.241 121.223 -0.187 0.000 2.410 307 L HA 0.103 4.430 4.340 -0.021 0.000 0.273 307 L C 0.525 177.309 176.870 -0.143 0.000 1.144 307 L CA 0.213 54.816 54.840 -0.396 0.000 0.863 307 L CB 0.752 42.520 42.059 -0.486 0.000 1.140 307 L HN 0.625 nan 8.230 nan 0.000 0.463 308 Q N 2.537 122.283 119.800 -0.091 0.000 2.297 308 Q HA 0.286 4.613 4.340 -0.021 0.000 0.267 308 Q C 0.840 176.801 176.000 -0.065 0.000 1.006 308 Q CA 0.917 56.746 55.803 0.044 0.000 0.896 308 Q CB 0.635 29.325 28.738 -0.080 0.000 1.186 308 Q HN 0.890 nan 8.270 nan 0.000 0.392 309 G N 3.636 112.433 108.800 -0.005 0.000 2.253 309 G HA2 -0.246 3.702 3.960 -0.021 0.000 0.209 309 G HA3 -0.246 3.702 3.960 -0.021 0.000 0.209 309 G C -0.172 174.682 174.900 -0.076 0.000 0.997 309 G CA -0.087 44.983 45.100 -0.049 0.000 0.640 309 G HN 0.712 nan 8.290 nan 0.000 0.496 310 D N 1.311 121.646 120.400 -0.107 0.000 2.424 310 D HA 0.485 5.112 4.640 -0.021 0.000 0.244 310 D C -0.232 175.967 176.300 -0.169 0.000 1.134 310 D CA -1.133 52.769 54.000 -0.163 0.000 0.881 310 D CB 1.273 41.966 40.800 -0.179 0.000 1.191 310 D HN 0.066 nan 8.370 nan 0.000 0.445 311 P HA -0.131 nan 4.420 nan 0.000 0.217 311 P C 0.953 178.140 177.300 -0.189 0.000 1.148 311 P CA 0.642 63.602 63.100 -0.233 0.000 0.828 311 P CB 0.210 31.674 31.700 -0.394 0.000 0.783 312 L N -1.599 119.468 121.223 -0.260 0.000 2.375 312 L HA 0.063 4.390 4.340 -0.021 0.000 0.215 312 L C 2.212 178.979 176.870 -0.171 0.000 1.108 312 L CA 1.301 56.035 54.840 -0.176 0.000 0.830 312 L CB -1.147 40.806 42.059 -0.176 0.000 0.959 312 L HN -0.152 nan 8.230 nan 0.000 0.457 313 S N -0.211 115.364 115.700 -0.208 0.000 2.365 313 S HA -0.203 4.255 4.470 -0.021 0.000 0.225 313 S C 2.083 176.416 174.600 -0.444 0.000 1.039 313 S CA 1.366 59.336 58.200 -0.383 0.000 1.033 313 S CB -0.880 62.058 63.200 -0.436 0.000 0.887 313 S HN 0.597 nan 8.310 nan 0.000 0.447 314 G N 1.229 109.928 108.800 -0.168 0.000 2.491 314 G HA2 -0.343 3.604 3.960 -0.021 0.000 0.218 314 G HA3 -0.343 3.604 3.960 -0.021 0.000 0.218 314 G C 1.890 176.753 174.900 -0.063 0.000 1.180 314 G CA 1.429 46.531 45.100 0.004 0.000 0.774 314 G HN 0.740 nan 8.290 nan 0.000 0.562 315 C N -0.373 118.859 119.300 -0.114 0.000 2.464 315 C HA 0.367 4.814 4.460 -0.021 0.000 0.278 315 C C 2.748 177.557 174.990 -0.302 0.000 1.375 315 C CA 0.336 59.163 59.018 -0.318 0.000 1.761 315 C CB -1.163 26.348 27.740 -0.381 0.000 1.944 315 C HN 0.285 nan 8.230 nan 0.000 0.509 316 L N 0.481 121.563 121.223 -0.234 0.000 2.209 316 L HA -0.008 4.320 4.340 -0.021 0.000 0.207 316 L C 2.994 179.762 176.870 -0.171 0.000 1.094 316 L CA 1.243 55.963 54.840 -0.200 0.000 0.790 316 L CB -0.643 41.303 42.059 -0.188 0.000 0.932 316 L HN 0.569 nan 8.230 nan 0.000 0.447 317 C N 0.438 119.593 119.300 -0.242 0.000 2.425 317 C HA -0.162 4.286 4.460 -0.021 0.000 0.277 317 C C 2.783 177.771 174.990 -0.003 0.000 1.280 317 C CA 1.321 60.252 59.018 -0.145 0.000 1.744 317 C CB -0.321 27.256 27.740 -0.271 0.000 1.989 317 C HN 0.574 nan 8.230 nan 0.000 0.491 318 E N 0.448 120.605 120.200 -0.071 0.000 2.150 318 E HA -0.102 4.235 4.350 -0.021 0.000 0.193 318 E C 2.048 178.571 176.600 -0.128 0.000 0.985 318 E CA 1.052 57.407 56.400 -0.074 0.000 0.814 318 E CB -0.657 28.975 29.700 -0.113 0.000 0.752 318 E HN 0.719 nan 8.360 nan 0.000 0.466 319 L N -0.427 120.697 121.223 -0.166 0.000 2.027 319 L HA -0.172 4.155 4.340 -0.021 0.000 0.206 319 L C 2.192 178.991 176.870 -0.119 0.000 1.074 319 L CA 1.763 56.477 54.840 -0.211 0.000 0.745 319 L CB -0.445 41.507 42.059 -0.177 0.000 0.898 319 L HN 0.290 nan 8.230 nan 0.000 0.433 320 Y N -0.022 120.220 120.300 -0.096 0.000 2.181 320 Y HA -0.317 4.220 4.550 -0.021 0.000 0.288 320 Y C 2.645 178.625 175.900 0.133 0.000 1.146 320 Y CA 1.749 59.870 58.100 0.034 0.000 1.164 320 Y CB -0.076 38.401 38.460 0.028 0.000 0.982 320 Y HN 0.117 nan 8.280 nan 0.000 0.515 321 M N -0.050 119.633 119.600 0.139 0.000 2.108 321 M HA -0.198 4.270 4.480 -0.021 0.000 0.261 321 M C 2.446 178.786 176.300 0.067 0.000 1.066 321 M CA 1.777 57.158 55.300 0.135 0.000 1.107 321 M CB -1.722 30.953 32.600 0.126 0.000 1.356 321 M HN 0.470 nan 8.290 nan 0.000 0.406 322 A N -0.839 121.959 122.820 -0.037 0.000 2.015 322 A HA -0.171 4.136 4.320 -0.021 0.000 0.219 322 A C 2.034 179.625 177.584 0.012 0.000 1.163 322 A CA 1.020 53.022 52.037 -0.058 0.000 0.646 322 A CB -0.920 17.941 19.000 -0.232 0.000 0.806 322 A HN 0.448 nan 8.150 nan 0.000 0.448 323 F N 0.284 120.114 119.950 -0.199 0.000 2.163 323 F HA -0.109 4.405 4.527 -0.022 0.000 0.297 323 F C 2.141 177.907 175.800 -0.057 0.000 1.094 323 F CA 1.564 59.522 58.000 -0.070 0.000 1.290 323 F CB -0.214 38.706 39.000 -0.134 0.000 1.017 323 F HN 0.084 nan 8.300 nan 0.000 0.483 324 M N 0.074 119.530 119.600 -0.241 0.000 2.267 324 M HA -0.204 4.263 4.480 -0.021 0.000 0.263 324 M C 1.496 177.865 176.300 0.116 0.000 1.063 324 M CA 1.544 56.764 55.300 -0.134 0.000 1.090 324 M CB -1.246 31.415 32.600 0.102 0.000 1.392 324 M HN 0.160 nan 8.290 nan 0.000 0.422 325 D N -0.151 120.379 120.400 0.217 0.000 2.103 325 D HA -0.103 4.524 4.640 -0.021 0.000 0.199 325 D C 2.134 178.545 176.300 0.186 0.000 0.978 325 D CA 0.972 55.197 54.000 0.374 0.000 0.829 325 D CB -0.127 40.841 40.800 0.279 0.000 0.981 325 D HN 0.264 nan 8.370 nan 0.000 0.464 326 R N 0.109 120.640 120.500 0.051 0.000 2.096 326 R HA -0.111 4.216 4.340 -0.021 0.000 0.235 326 R C 2.012 178.204 176.300 -0.181 0.000 1.127 326 R CA 0.876 56.970 56.100 -0.009 0.000 0.968 326 R CB -0.270 30.068 30.300 0.064 0.000 0.861 326 R HN 0.176 nan 8.270 nan 0.000 0.440 327 L N -0.428 120.537 121.223 -0.430 0.000 2.095 327 L HA -0.051 4.276 4.340 -0.021 0.000 0.204 327 L C 1.196 177.671 176.870 -0.658 0.000 1.080 327 L CA 1.729 56.164 54.840 -0.675 0.000 0.759 327 L CB -0.202 41.169 42.059 -1.147 0.000 0.914 327 L HN 0.197 nan 8.230 nan 0.000 0.439 328 Y N -3.230 116.828 120.300 -0.403 0.000 2.535 328 Y HA 0.187 4.725 4.550 -0.020 0.000 0.266 328 Y C 0.930 176.404 175.900 -0.712 0.000 1.088 328 Y CA -0.088 57.627 58.100 -0.641 0.000 1.285 328 Y CB 0.348 38.224 38.460 -0.972 0.000 1.166 328 Y HN -0.016 nan 8.280 nan 0.000 0.525 329 F N -0.877 119.115 119.950 0.071 0.000 2.791 329 F HA 0.167 4.681 4.527 -0.022 0.000 0.308 329 F C 1.475 177.326 175.800 0.085 0.000 1.138 329 F CA -0.297 57.765 58.000 0.104 0.000 1.294 329 F CB 0.401 39.524 39.000 0.205 0.000 0.975 329 F HN -0.083 nan 8.300 nan 0.000 0.512 330 S N -1.657 114.119 115.700 0.127 0.000 2.575 330 S HA 0.084 4.541 4.470 -0.021 0.000 0.215 330 S C 0.974 175.617 174.600 0.073 0.000 0.966 330 S CA 0.039 58.292 58.200 0.089 0.000 0.911 330 S CB -0.171 63.042 63.200 0.022 0.000 0.780 330 S HN 0.246 nan 8.310 nan 0.000 0.514 331 N N 1.048 119.796 118.700 0.080 0.000 2.235 331 N HA 0.377 5.104 4.740 -0.021 0.000 0.231 331 N C -0.381 175.191 175.510 0.103 0.000 1.177 331 N CA -0.093 52.996 53.050 0.066 0.000 0.874 331 N CB 0.427 38.930 38.487 0.027 0.000 1.097 331 N HN 0.410 nan 8.380 nan 0.000 0.518 332 L N 0.782 122.100 121.223 0.157 0.000 2.467 332 L HA 0.052 4.379 4.340 -0.021 0.000 0.270 332 L C 0.748 177.719 176.870 0.169 0.000 1.205 332 L CA -0.239 54.721 54.840 0.200 0.000 0.828 332 L CB 0.330 42.556 42.059 0.280 0.000 1.101 332 L HN 0.012 nan 8.230 nan 0.000 0.479 333 D N 1.010 121.531 120.400 0.201 0.000 2.487 333 D HA -0.048 4.579 4.640 -0.021 0.000 0.243 333 D C 0.666 177.036 176.300 0.116 0.000 1.154 333 D CA 0.498 54.593 54.000 0.158 0.000 0.876 333 D CB 0.740 41.655 40.800 0.192 0.000 1.161 333 D HN 0.320 nan 8.370 nan 0.000 0.478 334 K N 1.984 122.435 120.400 0.086 0.000 2.486 334 K HA -0.018 4.290 4.320 -0.021 0.000 0.194 334 K C 0.249 176.882 176.600 0.056 0.000 1.033 334 K CA 0.465 56.788 56.287 0.061 0.000 1.004 334 K CB 0.393 32.924 32.500 0.052 0.000 0.798 334 K HN 0.398 nan 8.250 nan 0.000 0.495 335 D N 0.196 120.642 120.400 0.075 0.000 2.369 335 D HA 0.110 4.737 4.640 -0.021 0.000 0.211 335 D C 0.107 176.477 176.300 0.116 0.000 1.077 335 D CA 0.086 54.139 54.000 0.087 0.000 0.842 335 D CB 0.456 41.312 40.800 0.092 0.000 0.947 335 D HN 0.149 nan 8.370 nan 0.000 0.509 336 A N 0.208 123.053 122.820 0.041 0.000 2.246 336 A HA 0.529 4.837 4.320 -0.021 0.000 0.291 336 A C -0.592 176.793 177.584 -0.331 0.000 1.103 336 A CA -0.509 51.441 52.037 -0.144 0.000 0.844 336 A CB 0.420 19.273 19.000 -0.245 0.000 1.136 336 A HN 0.139 nan 8.150 nan 0.000 0.500 337 F N 0.405 119.723 119.950 -1.052 0.000 2.411 337 F HA 0.666 5.180 4.527 -0.022 0.000 0.352 337 F C -1.053 174.231 175.800 -0.860 0.000 1.123 337 F CA -0.741 56.605 58.000 -1.089 0.000 1.044 337 F CB 0.815 38.677 39.000 -1.897 0.000 1.135 337 F HN 0.294 nan 8.300 nan 0.000 0.461 338 I N 6.356 126.294 120.570 -1.055 0.000 2.499 338 I HA 0.411 4.568 4.170 -0.021 0.000 0.288 338 I C -0.893 174.798 176.117 -0.711 0.000 1.048 338 I CA -0.469 60.414 61.300 -0.695 0.000 1.062 338 I CB 1.889 39.745 38.000 -0.240 0.000 1.238 338 I HN 0.589 nan 8.210 nan 0.000 0.426 339 H N 5.237 123.950 119.070 -0.596 0.000 3.046 339 H HA 0.687 5.230 4.556 -0.021 0.000 0.363 339 H C -1.521 173.734 175.328 -0.123 0.000 1.203 339 H CA -0.880 54.974 56.048 -0.324 0.000 1.169 339 H CB 2.833 32.434 29.762 -0.268 0.000 1.851 339 H HN 0.819 nan 8.280 nan 0.000 0.546 340 R N 1.257 121.560 120.500 -0.328 0.000 2.604 340 R HA 0.419 4.746 4.340 -0.021 0.000 0.281 340 R C -0.443 175.770 176.300 -0.145 0.000 1.020 340 R CA -0.558 55.392 56.100 -0.250 0.000 0.899 340 R CB 1.521 31.317 30.300 -0.839 0.000 1.205 340 R HN 0.521 nan 8.270 nan 0.000 0.450 341 T N 0.045 114.592 114.554 -0.011 0.000 3.311 341 T HA 0.100 4.438 4.350 -0.021 0.000 0.202 341 T C 1.377 176.036 174.700 -0.068 0.000 0.880 341 T CA 0.694 62.772 62.100 -0.038 0.000 2.029 341 T CB -0.279 68.525 68.868 -0.106 0.000 1.693 341 T HN 0.276 nan 8.240 nan 0.000 0.438 342 V N 2.410 122.289 119.914 -0.059 0.000 3.204 342 V HA 0.169 4.277 4.120 -0.021 0.000 0.218 342 V C 1.146 177.209 176.094 -0.052 0.000 1.159 342 V CA 0.760 63.046 62.300 -0.025 0.000 1.282 342 V CB -0.318 31.517 31.823 0.019 0.000 1.225 342 V HN 0.779 nan 8.190 nan 0.000 0.509 343 D N -0.361 120.014 120.400 -0.041 0.000 2.615 343 D HA 0.116 4.743 4.640 -0.021 0.000 0.236 343 D C -0.594 175.711 176.300 0.009 0.000 1.233 343 D CA -0.083 53.893 54.000 -0.039 0.000 0.829 343 D CB -0.072 40.704 40.800 -0.040 0.000 1.024 343 D HN 0.346 nan 8.370 nan 0.000 0.490 344 D N 0.772 121.184 120.400 0.021 0.000 2.620 344 D HA 0.145 4.772 4.640 -0.021 0.000 0.252 344 D C -0.794 175.625 176.300 0.198 0.000 1.207 344 D CA -0.402 53.694 54.000 0.160 0.000 0.884 344 D CB 1.157 42.068 40.800 0.185 0.000 1.262 344 D HN 0.064 nan 8.370 nan 0.000 0.552 345 Y N 0.953 121.356 120.300 0.171 0.000 2.352 345 Y HA 0.444 4.980 4.550 -0.022 0.000 0.326 345 Y C -0.178 175.852 175.900 0.217 0.000 1.166 345 Y CA -0.794 57.418 58.100 0.187 0.000 1.182 345 Y CB 1.275 39.859 38.460 0.207 0.000 1.216 345 Y HN 0.245 nan 8.280 nan 0.000 0.474 346 F N 5.218 125.159 119.950 -0.015 0.000 2.659 346 F HA 0.378 4.893 4.527 -0.021 0.000 0.342 346 F C -2.033 173.700 175.800 -0.112 0.000 1.168 346 F CA -2.082 55.783 58.000 -0.224 0.000 1.003 346 F CB 0.380 38.862 39.000 -0.864 0.000 1.267 346 F HN 0.311 nan 8.300 nan 0.000 0.463 347 F N 5.779 125.526 119.950 -0.338 0.000 2.482 347 F HA 0.695 5.209 4.527 -0.021 0.000 0.331 347 F C -1.184 174.327 175.800 -0.482 0.000 1.115 347 F CA -0.636 56.996 58.000 -0.614 0.000 0.955 347 F CB 1.027 39.303 39.000 -1.207 0.000 1.136 347 F HN 0.451 nan 8.300 nan 0.000 0.452 348 C N 3.685 122.272 119.300 -1.189 0.000 2.609 348 C HA 0.790 5.237 4.460 -0.021 0.000 0.313 348 C C -0.568 173.890 174.990 -0.887 0.000 1.175 348 C CA -0.797 57.690 59.018 -0.886 0.000 1.434 348 C CB 1.053 28.191 27.740 -1.003 0.000 2.005 348 C HN 0.842 nan 8.230 nan 0.000 0.471 349 S N 2.296 117.830 115.700 -0.276 0.000 2.541 349 S HA 0.625 5.082 4.470 -0.021 0.000 0.271 349 S C -2.266 172.401 174.600 0.112 0.000 1.133 349 S CA -0.853 57.333 58.200 -0.025 0.000 0.876 349 S CB 2.044 65.244 63.200 0.001 0.000 1.105 349 S HN 0.552 nan 8.310 nan 0.000 0.470 350 P HA 0.016 nan 4.420 nan 0.000 0.226 350 P C -0.323 176.896 177.300 -0.135 0.000 1.153 350 P CA 0.754 63.785 63.100 -0.115 0.000 0.777 350 P CB -0.204 31.289 31.700 -0.346 0.000 0.794 351 H N 0.271 119.373 119.070 0.054 0.000 2.641 351 H HA 0.230 4.773 4.556 -0.021 0.000 0.295 351 H C -1.639 173.594 175.328 -0.159 0.000 1.070 351 H CA -2.078 53.929 56.048 -0.068 0.000 1.257 351 H CB 1.025 30.654 29.762 -0.223 0.000 1.393 351 H HN 0.008 nan 8.280 nan 0.000 0.464 352 P HA -0.197 nan 4.420 nan 0.000 0.218 352 P C 1.576 178.874 177.300 -0.003 0.000 1.146 352 P CA 1.350 64.286 63.100 -0.275 0.000 0.813 352 P CB 0.075 31.437 31.700 -0.563 0.000 0.778 353 H N -0.631 118.483 119.070 0.073 0.000 2.462 353 H HA 0.115 4.658 4.556 -0.021 0.000 0.292 353 H C 1.421 176.885 175.328 0.227 0.000 1.049 353 H CA 0.918 57.049 56.048 0.138 0.000 1.334 353 H CB -0.491 29.315 29.762 0.073 0.000 1.404 353 H HN 0.120 nan 8.280 nan 0.000 0.544 354 K N 0.788 121.053 120.400 -0.225 0.000 2.062 354 K HA -0.006 4.301 4.320 -0.021 0.000 0.205 354 K C 2.438 179.157 176.600 0.199 0.000 1.051 354 K CA 1.069 57.369 56.287 0.020 0.000 0.941 354 K CB 0.242 32.783 32.500 0.070 0.000 0.719 354 K HN 0.055 nan 8.250 nan 0.000 0.440 355 V N 0.857 120.964 119.914 0.321 0.000 2.261 355 V HA -0.286 3.821 4.120 -0.021 0.000 0.246 355 V C 2.096 178.342 176.094 0.253 0.000 1.047 355 V CA 1.804 64.332 62.300 0.380 0.000 1.015 355 V CB -0.649 31.397 31.823 0.371 0.000 0.642 355 V HN 0.277 nan 8.190 nan 0.000 0.446 356 Y N 1.746 122.125 120.300 0.131 0.000 2.151 356 Y HA -0.305 4.232 4.550 -0.021 0.000 0.284 356 Y C 2.312 178.262 175.900 0.084 0.000 1.166 356 Y CA 2.199 60.368 58.100 0.115 0.000 1.163 356 Y CB -0.470 38.048 38.460 0.098 0.000 0.974 356 Y HN 0.342 nan 8.280 nan 0.000 0.511 357 D N -0.457 119.930 120.400 -0.022 0.000 2.144 357 D HA -0.199 4.428 4.640 -0.021 0.000 0.200 357 D C 2.022 178.225 176.300 -0.162 0.000 0.978 357 D CA 1.364 55.280 54.000 -0.139 0.000 0.833 357 D CB -0.819 39.991 40.800 0.016 0.000 0.961 357 D HN 0.445 nan 8.370 nan 0.000 0.470 358 F N 1.910 121.679 119.950 -0.302 0.000 2.126 358 F HA -0.168 4.347 4.527 -0.021 0.000 0.299 358 F C 2.258 177.927 175.800 -0.218 0.000 1.096 358 F CA 1.487 59.265 58.000 -0.370 0.000 1.255 358 F CB 0.017 38.536 39.000 -0.802 0.000 0.997 358 F HN -0.097 nan 8.300 nan 0.000 0.479 359 E N 0.330 120.478 120.200 -0.087 0.000 2.085 359 E HA -0.228 4.110 4.350 -0.021 0.000 0.194 359 E C 2.292 178.752 176.600 -0.234 0.000 0.994 359 E CA 1.664 57.994 56.400 -0.116 0.000 0.801 359 E CB -0.292 29.411 29.700 0.006 0.000 0.743 359 E HN 0.508 nan 8.360 nan 0.000 0.453 360 L N 0.427 121.464 121.223 -0.311 0.000 2.093 360 L HA -0.175 4.152 4.340 -0.021 0.000 0.208 360 L C 2.662 179.365 176.870 -0.280 0.000 1.085 360 L CA 0.345 55.008 54.840 -0.295 0.000 0.755 360 L CB -0.397 41.453 42.059 -0.347 0.000 0.904 360 L HN 0.260 nan 8.230 nan 0.000 0.435 361 L N -0.178 120.853 121.223 -0.320 0.000 2.027 361 L HA -0.195 4.133 4.340 -0.021 0.000 0.206 361 L C 2.348 178.972 176.870 -0.410 0.000 1.074 361 L CA 1.718 56.343 54.840 -0.359 0.000 0.745 361 L CB -0.547 41.309 42.059 -0.338 0.000 0.898 361 L HN 0.076 nan 8.230 nan 0.000 0.433 362 I N -0.165 120.128 120.570 -0.462 0.000 2.226 362 I HA -0.299 3.859 4.170 -0.021 0.000 0.245 362 I C 2.347 178.339 176.117 -0.209 0.000 1.100 362 I CA 1.444 62.528 61.300 -0.360 0.000 1.374 362 I CB -0.588 37.053 38.000 -0.598 0.000 1.057 362 I HN 0.384 nan 8.210 nan 0.000 0.413 363 K N -0.104 120.176 120.400 -0.199 0.000 2.365 363 K HA -0.064 4.244 4.320 -0.021 0.000 0.199 363 K C 1.939 178.447 176.600 -0.153 0.000 1.045 363 K CA 0.915 57.127 56.287 -0.126 0.000 0.962 363 K CB -0.206 32.232 32.500 -0.103 0.000 0.759 363 K HN 0.417 nan 8.250 nan 0.000 0.469 364 G N 0.018 108.677 108.800 -0.234 0.000 2.411 364 G HA2 -0.114 3.833 3.960 -0.021 0.000 0.213 364 G HA3 -0.114 3.833 3.960 -0.021 0.000 0.213 364 G C 1.440 176.117 174.900 -0.371 0.000 1.166 364 G CA 0.128 45.067 45.100 -0.268 0.000 0.802 364 G HN 0.052 nan 8.290 nan 0.000 0.533 365 V N -0.180 119.412 119.914 -0.537 0.000 2.283 365 V HA 0.091 4.198 4.120 -0.021 0.000 0.243 365 V C 0.972 176.685 176.094 -0.635 0.000 1.039 365 V CA 0.952 62.745 62.300 -0.846 0.000 1.016 365 V CB -0.541 30.556 31.823 -1.211 0.000 0.650 365 V HN 0.282 nan 8.190 nan 0.000 0.449 366 Y N -1.229 118.968 120.300 -0.172 0.000 2.567 366 Y HA 0.534 5.071 4.550 -0.022 0.000 0.333 366 Y C 0.402 176.268 175.900 -0.058 0.000 1.106 366 Y CA -1.198 56.862 58.100 -0.067 0.000 1.157 366 Y CB 0.873 39.323 38.460 -0.017 0.000 1.277 366 Y HN -0.040 nan 8.280 nan 0.000 0.490 367 Q N 2.524 122.429 119.800 0.175 0.000 2.566 367 Q HA 0.403 4.730 4.340 -0.021 0.000 0.221 367 Q C -0.750 175.304 176.000 0.089 0.000 1.195 367 Q CA -0.602 55.258 55.803 0.095 0.000 0.967 367 Q CB 0.190 28.979 28.738 0.085 0.000 1.337 367 Q HN 0.651 nan 8.270 nan 0.000 0.553 368 V N 1.225 121.182 119.914 0.071 0.000 3.185 368 V HA 0.302 4.410 4.120 -0.021 0.000 0.305 368 V C 0.047 176.166 176.094 0.041 0.000 1.090 368 V CA -0.810 61.522 62.300 0.054 0.000 1.107 368 V CB 1.244 33.095 31.823 0.048 0.000 1.061 368 V HN 0.636 nan 8.190 nan 0.000 0.480 369 N N 2.641 121.363 118.700 0.036 0.000 2.457 369 N HA 0.442 5.169 4.740 -0.021 0.000 0.250 369 N C -2.038 173.497 175.510 0.041 0.000 0.982 369 N CA -1.960 51.108 53.050 0.029 0.000 0.941 369 N CB 1.739 40.234 38.487 0.013 0.000 1.120 369 N HN 0.506 nan 8.380 nan 0.000 0.505 370 P HA 0.016 nan 4.420 nan 0.000 0.225 370 P C 0.852 178.194 177.300 0.070 0.000 1.156 370 P CA 0.970 64.110 63.100 0.066 0.000 0.787 370 P CB 0.344 32.077 31.700 0.054 0.000 0.802 371 T N -0.626 113.956 114.554 0.045 0.000 2.904 371 T HA -0.045 4.292 4.350 -0.021 0.000 0.267 371 T C 1.407 176.128 174.700 0.036 0.000 1.059 371 T CA 1.076 63.199 62.100 0.038 0.000 1.137 371 T CB -0.444 68.434 68.868 0.017 0.000 0.879 371 T HN 0.260 nan 8.240 nan 0.000 0.467 372 K N 1.366 121.785 120.400 0.031 0.000 2.404 372 K HA 0.127 4.434 4.320 -0.021 0.000 0.194 372 K C 0.111 176.734 176.600 0.038 0.000 1.023 372 K CA 0.094 56.394 56.287 0.022 0.000 1.094 372 K CB 0.198 32.703 32.500 0.009 0.000 0.841 372 K HN 0.201 nan 8.250 nan 0.000 0.523 373 T N 2.710 117.302 114.554 0.063 0.000 2.799 373 T HA 0.152 4.489 4.350 -0.021 0.000 0.296 373 T C 0.056 174.784 174.700 0.047 0.000 0.947 373 T CA -0.149 61.995 62.100 0.073 0.000 1.141 373 T CB 0.525 69.466 68.868 0.121 0.000 0.891 373 T HN -0.013 nan 8.240 nan 0.000 0.533 374 R N 2.519 123.034 120.500 0.025 0.000 2.409 374 R HA 0.649 4.976 4.340 -0.021 0.000 0.313 374 R C -0.309 175.991 176.300 -0.000 0.000 0.953 374 R CA -0.551 55.553 56.100 0.007 0.000 0.849 374 R CB 1.699 31.997 30.300 -0.003 0.000 1.171 374 R HN 0.691 nan 8.270 nan 0.000 0.458 375 T N 0.825 115.352 114.554 -0.045 0.000 2.889 375 T HA 0.198 4.535 4.350 -0.021 0.000 0.315 375 T C -0.349 174.351 174.700 -0.001 0.000 1.291 375 T CA -0.697 61.380 62.100 -0.038 0.000 1.028 375 T CB 0.984 69.754 68.868 -0.163 0.000 1.235 375 T HN 0.626 nan 8.240 nan 0.000 0.491 376 N N 3.748 122.501 118.700 0.089 0.000 2.273 376 N HA 0.162 4.889 4.740 -0.021 0.000 0.231 376 N C 0.034 175.713 175.510 0.282 0.000 1.134 376 N CA -0.346 52.787 53.050 0.138 0.000 0.856 376 N CB -0.358 38.172 38.487 0.072 0.000 1.068 376 N HN 0.547 nan 8.380 nan 0.000 0.510 377 L N 1.049 122.417 121.223 0.241 0.000 2.499 377 L HA 0.128 4.456 4.340 -0.021 0.000 0.273 377 L C -1.018 176.008 176.870 0.260 0.000 1.195 377 L CA -1.174 53.832 54.840 0.276 0.000 0.882 377 L CB 0.730 42.962 42.059 0.288 0.000 1.133 377 L HN -0.061 nan 8.230 nan 0.000 0.483 378 P HA -0.118 nan 4.420 nan 0.000 0.223 378 P C 1.149 178.518 177.300 0.115 0.000 1.144 378 P CA 0.976 64.159 63.100 0.139 0.000 0.783 378 P CB 0.112 31.857 31.700 0.075 0.000 0.771 379 T N -3.016 111.634 114.554 0.160 0.000 3.055 379 T HA -0.054 4.283 4.350 -0.021 0.000 0.265 379 T C 0.564 175.310 174.700 0.075 0.000 1.111 379 T CA 0.853 63.021 62.100 0.112 0.000 1.118 379 T CB -0.642 68.321 68.868 0.158 0.000 0.909 379 T HN 0.260 nan 8.240 nan 0.000 0.501 380 H N 0.659 119.772 119.070 0.071 0.000 2.487 380 H HA 0.416 4.959 4.556 -0.022 0.000 0.333 380 H C 1.349 176.675 175.328 -0.003 0.000 1.114 380 H CA -0.734 55.349 56.048 0.058 0.000 1.310 380 H CB 0.884 30.703 29.762 0.095 0.000 1.462 380 H HN -0.177 nan 8.280 nan 0.000 0.516 381 R N 1.323 121.833 120.500 0.016 0.000 2.070 381 R HA -0.094 4.234 4.340 -0.021 0.000 0.233 381 R C -0.179 175.879 176.300 -0.403 0.000 1.137 381 R CA 1.322 57.277 56.100 -0.241 0.000 0.945 381 R CB -0.250 29.853 30.300 -0.328 0.000 0.845 381 R HN 0.713 nan 8.270 nan 0.000 0.430 382 H N 0.130 119.267 119.070 0.113 0.000 2.530 382 H HA 0.305 4.848 4.556 -0.021 0.000 0.246 382 H C -2.351 173.034 175.328 0.095 0.000 1.346 382 H CA -1.974 54.127 56.048 0.088 0.000 1.424 382 H CB 0.692 30.493 29.762 0.065 0.000 1.445 382 H HN 0.058 nan 8.280 nan 0.000 0.511 383 P HA 0.109 nan 4.420 nan 0.000 0.276 383 P C -0.261 177.097 177.300 0.096 0.000 1.235 383 P CA -0.551 62.625 63.100 0.127 0.000 0.772 383 P CB 1.064 32.839 31.700 0.124 0.000 0.871 384 Q N 1.377 121.220 119.800 0.072 0.000 2.257 384 Q HA 0.173 4.500 4.340 -0.021 0.000 0.255 384 Q C 0.598 176.624 176.000 0.044 0.000 0.920 384 Q CA 0.026 55.861 55.803 0.052 0.000 0.927 384 Q CB 1.062 29.823 28.738 0.038 0.000 1.229 384 Q HN 0.316 nan 8.270 nan 0.000 0.433 385 D N 1.591 122.011 120.400 0.034 0.000 2.213 385 D HA -0.049 4.578 4.640 -0.021 0.000 0.205 385 D C -0.631 175.694 176.300 0.040 0.000 0.961 385 D CA 0.677 54.693 54.000 0.026 0.000 0.853 385 D CB 0.653 41.462 40.800 0.015 0.000 0.967 385 D HN 0.558 nan 8.370 nan 0.000 0.496 386 E N 1.033 121.250 120.200 0.029 0.000 2.171 386 E HA 0.398 4.735 4.350 -0.021 0.000 0.271 386 E C -0.023 176.579 176.600 0.003 0.000 0.916 386 E CA -0.676 55.737 56.400 0.021 0.000 0.774 386 E CB 2.134 31.832 29.700 -0.003 0.000 1.128 386 E HN 0.081 nan 8.360 nan 0.000 0.403 387 I N -0.928 119.638 120.570 -0.007 0.000 2.509 387 I HA 0.623 4.780 4.170 -0.021 0.000 0.293 387 I C -2.876 173.176 176.117 -0.109 0.000 1.020 387 I CA -2.951 58.309 61.300 -0.067 0.000 1.088 387 I CB 1.741 39.683 38.000 -0.097 0.000 1.267 387 I HN 0.237 nan 8.210 nan 0.000 0.430 388 P HA 0.449 nan 4.420 nan 0.000 0.285 388 P C -1.634 175.622 177.300 -0.074 0.000 1.259 388 P CA 0.029 63.069 63.100 -0.100 0.000 0.794 388 P CB 0.501 32.140 31.700 -0.100 0.000 0.940 389 Y N 2.314 122.483 120.300 -0.219 0.000 2.314 389 Y HA 0.210 4.747 4.550 -0.022 0.000 0.317 389 Y C -0.289 175.534 175.900 -0.129 0.000 1.234 389 Y CA -0.563 57.397 58.100 -0.233 0.000 1.111 389 Y CB 0.811 38.955 38.460 -0.526 0.000 1.283 389 Y HN 0.618 nan 8.280 nan 0.000 0.418 390 C N 4.642 123.586 119.300 -0.593 0.000 4.454 390 C HA -0.108 4.340 4.460 -0.021 0.000 0.298 390 C C 1.644 176.430 174.990 -0.340 0.000 1.384 390 C CA 1.773 60.500 59.018 -0.485 0.000 2.002 390 C CB -1.926 25.532 27.740 -0.470 0.000 1.249 390 C HN 2.097 nan 8.230 nan 0.000 0.783 391 G N -0.323 108.296 108.800 -0.302 0.000 2.189 391 G HA2 -0.264 3.683 3.960 -0.021 0.000 0.267 391 G HA3 -0.264 3.683 3.960 -0.021 0.000 0.267 391 G C -0.059 174.626 174.900 -0.359 0.000 0.975 391 G CA 1.080 46.000 45.100 -0.300 0.000 0.644 391 G HN 0.623 nan 8.290 nan 0.000 0.537 392 K N -0.115 120.053 120.400 -0.386 0.000 2.267 392 K HA 0.702 5.010 4.320 -0.021 0.000 0.246 392 K C -0.022 176.309 176.600 -0.448 0.000 0.954 392 K CA -1.065 54.906 56.287 -0.528 0.000 0.824 392 K CB 1.985 33.943 32.500 -0.904 0.000 1.167 392 K HN 0.186 nan 8.250 nan 0.000 0.431 393 I N 2.557 122.853 120.570 -0.457 0.000 2.307 393 I HA 0.241 4.399 4.170 -0.021 0.000 0.289 393 I C -0.553 175.305 176.117 -0.432 0.000 1.021 393 I CA -0.630 60.482 61.300 -0.314 0.000 1.224 393 I CB 0.241 38.125 38.000 -0.192 0.000 1.376 393 I HN 0.288 nan 8.210 nan 0.000 0.470 394 F N 5.204 124.980 119.950 -0.290 0.000 2.411 394 F HA 0.274 4.788 4.527 -0.022 0.000 0.355 394 F C 0.768 176.484 175.800 -0.140 0.000 1.117 394 F CA -0.418 57.373 58.000 -0.348 0.000 1.139 394 F CB 0.613 39.267 39.000 -0.577 0.000 1.120 394 F HN 0.451 nan 8.300 nan 0.000 0.493 395 N N 4.578 123.337 118.700 0.099 0.000 2.422 395 N HA 0.214 4.941 4.740 -0.021 0.000 0.266 395 N C 0.588 176.244 175.510 0.244 0.000 1.007 395 N CA -0.139 52.991 53.050 0.132 0.000 0.941 395 N CB 1.171 39.708 38.487 0.084 0.000 1.115 395 N HN 0.699 nan 8.380 nan 0.000 0.492 396 L N 2.123 123.461 121.223 0.191 0.000 2.240 396 L HA -0.040 4.287 4.340 -0.021 0.000 0.211 396 L C 1.857 178.767 176.870 0.067 0.000 1.106 396 L CA 0.857 55.809 54.840 0.187 0.000 0.793 396 L CB -0.179 41.936 42.059 0.093 0.000 0.927 396 L HN 0.506 nan 8.230 nan 0.000 0.446 397 T N -1.406 113.166 114.554 0.030 0.000 2.814 397 T HA -0.112 4.225 4.350 -0.021 0.000 0.254 397 T C 1.950 176.657 174.700 0.012 0.000 1.037 397 T CA 1.771 63.860 62.100 -0.017 0.000 1.143 397 T CB -0.179 68.672 68.868 -0.029 0.000 0.866 397 T HN 0.462 nan 8.240 nan 0.000 0.431 398 T N -0.446 114.139 114.554 0.052 0.000 3.043 398 T HA 0.123 4.461 4.350 -0.021 0.000 0.263 398 T C 1.126 175.900 174.700 0.123 0.000 1.094 398 T CA 0.366 62.505 62.100 0.065 0.000 1.127 398 T CB -0.141 68.763 68.868 0.059 0.000 0.905 398 T HN 0.397 nan 8.240 nan 0.000 0.490 399 R N -0.217 120.406 120.500 0.205 0.000 3.954 399 R HA -0.112 4.215 4.340 -0.021 0.000 0.422 399 R C -0.577 176.027 176.300 0.508 0.000 1.091 399 R CA 0.940 57.266 56.100 0.376 0.000 1.168 399 R CB -1.786 28.600 30.300 0.143 0.000 1.752 399 R HN 0.432 nan 8.270 nan 0.000 0.547 400 Q N 0.680 120.669 119.800 0.316 0.000 2.340 400 Q HA 0.407 4.734 4.340 -0.021 0.000 0.249 400 Q C 0.010 176.105 176.000 0.158 0.000 0.957 400 Q CA 0.055 56.014 55.803 0.261 0.000 0.882 400 Q CB 1.370 30.182 28.738 0.123 0.000 1.235 400 Q HN 0.058 nan 8.270 nan 0.000 0.439 401 V N 3.667 123.663 119.914 0.137 0.000 2.487 401 V HA 0.517 4.625 4.120 -0.021 0.000 0.298 401 V C -0.016 176.001 176.094 -0.128 0.000 1.028 401 V CA -0.837 61.376 62.300 -0.145 0.000 0.860 401 V CB 1.738 33.461 31.823 -0.168 0.000 0.991 401 V HN 0.592 nan 8.190 nan 0.000 0.427 402 R N 1.778 122.147 120.500 -0.220 0.000 2.892 402 R HA 0.619 4.946 4.340 -0.021 0.000 0.265 402 R C -0.473 175.682 176.300 -0.243 0.000 1.025 402 R CA -0.780 55.226 56.100 -0.157 0.000 0.982 402 R CB 1.842 32.092 30.300 -0.084 0.000 1.185 402 R HN 0.612 nan 8.270 nan 0.000 0.484 403 T N 2.056 116.485 114.554 -0.208 0.000 2.884 403 T HA 0.174 4.512 4.350 -0.021 0.000 0.298 403 T C 0.112 174.566 174.700 -0.408 0.000 0.998 403 T CA -0.340 61.548 62.100 -0.355 0.000 1.124 403 T CB 0.424 69.047 68.868 -0.409 0.000 0.931 403 T HN 0.225 nan 8.240 nan 0.000 0.531 404 L N 4.095 125.042 121.223 -0.460 0.000 2.312 404 L HA 0.469 4.796 4.340 -0.021 0.000 0.281 404 L C -1.429 175.131 176.870 -0.516 0.000 1.070 404 L CA -0.439 54.184 54.840 -0.361 0.000 0.805 404 L CB 0.247 42.147 42.059 -0.265 0.000 1.174 404 L HN 0.594 nan 8.230 nan 0.000 0.434 405 Y N 3.853 124.084 120.300 -0.115 0.000 2.326 405 Y HA 0.386 4.923 4.550 -0.022 0.000 0.331 405 Y C 0.014 175.816 175.900 -0.164 0.000 0.962 405 Y CA -0.719 57.307 58.100 -0.124 0.000 1.167 405 Y CB 1.370 39.733 38.460 -0.162 0.000 1.148 405 Y HN 0.466 nan 8.280 nan 0.000 0.463 406 K N 5.181 125.562 120.400 -0.033 0.000 2.111 406 K HA 0.338 4.645 4.320 -0.021 0.000 0.249 406 K C -1.116 175.364 176.600 -0.200 0.000 1.157 406 K CA 0.185 56.395 56.287 -0.129 0.000 1.048 406 K CB -0.076 32.326 32.500 -0.163 0.000 1.498 406 K HN 0.554 nan 8.250 nan 0.000 0.344 407 L N 4.670 125.790 121.223 -0.173 0.000 2.442 407 L HA 0.356 4.683 4.340 -0.021 0.000 0.261 407 L C -2.181 174.612 176.870 -0.129 0.000 1.000 407 L CA -2.086 52.644 54.840 -0.184 0.000 0.882 407 L CB 1.129 43.117 42.059 -0.118 0.000 1.207 407 L HN 0.318 nan 8.230 nan 0.000 0.443 408 P HA 0.260 nan 4.420 nan 0.000 0.274 408 P C -2.525 174.787 177.300 0.020 0.000 1.260 408 P CA -1.139 61.913 63.100 -0.079 0.000 0.793 408 P CB -0.295 31.342 31.700 -0.106 0.000 1.048 409 P HA 0.039 nan 4.420 nan 0.000 0.268 409 P C -0.177 177.181 177.300 0.097 0.000 1.204 409 P CA 0.277 63.399 63.100 0.038 0.000 0.768 409 P CB -0.049 31.636 31.700 -0.026 0.000 0.842 410 N N -0.033 118.749 118.700 0.136 0.000 2.721 410 N HA -0.264 4.463 4.740 -0.021 0.000 0.249 410 N C -0.574 175.023 175.510 0.145 0.000 1.072 410 N CA 0.688 53.816 53.050 0.130 0.000 0.710 410 N CB -1.486 37.057 38.487 0.094 0.000 0.993 410 N HN 0.540 nan 8.380 nan 0.000 0.547 411 Y N 1.688 122.006 120.300 0.031 0.000 2.393 411 Y HA 0.139 4.675 4.550 -0.022 0.000 0.338 411 Y C 0.599 176.521 175.900 0.036 0.000 1.029 411 Y CA -0.499 57.620 58.100 0.031 0.000 1.239 411 Y CB 0.602 39.063 38.460 0.002 0.000 1.170 411 Y HN -0.011 nan 8.280 nan 0.000 0.515 412 E N 7.282 127.247 120.200 -0.393 0.000 2.059 412 E HA -0.060 4.277 4.350 -0.021 0.000 0.262 412 E C 1.030 177.209 176.600 -0.702 0.000 1.230 412 E CA 0.071 56.224 56.400 -0.411 0.000 0.951 412 E CB 0.447 29.968 29.700 -0.298 0.000 1.038 412 E HN 0.866 nan 8.360 nan 0.000 0.425 413 I N 4.294 124.591 120.570 -0.455 0.000 2.381 413 I HA -0.324 3.833 4.170 -0.021 0.000 0.255 413 I C 2.388 178.313 176.117 -0.320 0.000 1.140 413 I CA 1.615 62.705 61.300 -0.350 0.000 1.404 413 I CB -0.118 37.720 38.000 -0.270 0.000 1.075 413 I HN 0.407 nan 8.210 nan 0.000 0.433 414 R N -0.734 119.639 120.500 -0.213 0.000 2.303 414 R HA -0.200 4.128 4.340 -0.021 0.000 0.225 414 R C 1.501 177.694 176.300 -0.180 0.000 1.114 414 R CA 1.446 57.518 56.100 -0.048 0.000 1.007 414 R CB -1.092 29.177 30.300 -0.052 0.000 0.861 414 R HN 0.484 nan 8.270 nan 0.000 0.471 415 H N 1.007 119.928 119.070 -0.248 0.000 2.529 415 H HA 0.123 4.667 4.556 -0.020 0.000 0.277 415 H C 1.308 176.600 175.328 -0.059 0.000 0.999 415 H CA 0.683 56.661 56.048 -0.116 0.000 1.256 415 H CB 0.276 29.930 29.762 -0.180 0.000 1.402 415 H HN 0.287 nan 8.280 nan 0.000 0.566 416 K N 0.439 120.665 120.400 -0.291 0.000 2.217 416 K HA -0.010 4.297 4.320 -0.021 0.000 0.202 416 K C -0.292 176.154 176.600 -0.256 0.000 1.051 416 K CA 0.549 56.601 56.287 -0.390 0.000 0.952 416 K CB 0.219 32.300 32.500 -0.698 0.000 0.736 416 K HN 0.055 nan 8.250 nan 0.000 0.453 417 F N 1.133 121.224 119.950 0.235 0.000 2.427 417 F HA 0.351 4.866 4.527 -0.020 0.000 0.346 417 F C 0.132 176.024 175.800 0.155 0.000 1.120 417 F CA -1.192 56.890 58.000 0.137 0.000 1.033 417 F CB 0.972 39.959 39.000 -0.022 0.000 1.126 417 F HN -0.398 nan 8.300 nan 0.000 0.462 418 K N 4.013 124.575 120.400 0.269 0.000 2.266 418 K HA 0.384 4.692 4.320 -0.021 0.000 0.274 418 K C 0.210 176.854 176.600 0.074 0.000 1.090 418 K CA -0.120 56.239 56.287 0.120 0.000 0.925 418 K CB 0.438 32.939 32.500 0.002 0.000 1.225 418 K HN 0.866 nan 8.250 nan 0.000 0.458 419 L N 3.075 124.355 121.223 0.094 0.000 2.477 419 L HA 0.135 4.463 4.340 -0.021 0.000 0.220 419 L C -0.221 176.451 176.870 -0.329 0.000 1.106 419 L CA 0.018 54.734 54.840 -0.206 0.000 0.851 419 L CB 0.197 42.151 42.059 -0.175 0.000 0.994 419 L HN 0.543 nan 8.230 nan 0.000 0.462 420 W N 0.101 121.502 121.300 0.168 0.000 2.471 420 W HA 0.344 4.991 4.660 -0.021 0.000 0.318 420 W C -0.056 176.630 176.519 0.279 0.000 1.034 420 W CA -0.584 56.905 57.345 0.240 0.000 1.224 420 W CB 0.688 30.208 29.460 0.101 0.000 1.335 420 W HN -0.228 nan 8.180 nan 0.000 0.452 421 N N 3.401 122.434 118.700 0.556 0.000 2.558 421 N HA 0.117 4.844 4.740 -0.021 0.000 0.242 421 N C 0.067 175.854 175.510 0.461 0.000 0.979 421 N CA -0.624 52.661 53.050 0.392 0.000 0.931 421 N CB 0.404 39.011 38.487 0.200 0.000 1.122 421 N HN 0.411 nan 8.380 nan 0.000 0.508 422 F N 3.430 123.575 119.950 0.325 0.000 2.293 422 F HA 0.009 4.524 4.527 -0.020 0.000 0.300 422 F C 1.498 177.354 175.800 0.093 0.000 1.086 422 F CA 1.076 59.237 58.000 0.268 0.000 1.375 422 F CB 0.328 39.472 39.000 0.240 0.000 1.045 422 F HN 0.484 nan 8.300 nan 0.000 0.516 423 N N -0.159 118.664 118.700 0.204 0.000 2.409 423 N HA -0.110 4.617 4.740 -0.021 0.000 0.179 423 N C 0.143 175.649 175.510 -0.006 0.000 1.032 423 N CA 0.697 53.799 53.050 0.087 0.000 0.898 423 N CB -0.314 38.237 38.487 0.106 0.000 0.971 423 N HN 0.154 nan 8.380 nan 0.000 0.441 424 N N 1.596 120.295 118.700 -0.001 0.000 2.841 424 N HA 0.089 4.816 4.740 -0.021 0.000 0.257 424 N C -1.179 174.294 175.510 -0.062 0.000 1.396 424 N CA -0.110 52.929 53.050 -0.017 0.000 0.823 424 N CB 0.426 38.932 38.487 0.031 0.000 1.162 424 N HN 0.089 nan 8.380 nan 0.000 0.503 425 Q N 1.435 121.092 119.800 -0.239 0.000 2.299 425 Q HA 0.394 4.721 4.340 -0.021 0.000 0.246 425 Q C -0.107 175.824 176.000 -0.115 0.000 0.935 425 Q CA -0.063 55.412 55.803 -0.547 0.000 0.887 425 Q CB 1.921 30.143 28.738 -0.861 0.000 1.223 425 Q HN 0.444 nan 8.270 nan 0.000 0.439 426 I N 1.523 122.163 120.570 0.117 0.000 2.418 426 I HA 0.135 4.292 4.170 -0.021 0.000 0.287 426 I C 0.206 176.515 176.117 0.321 0.000 1.008 426 I CA -0.569 60.892 61.300 0.268 0.000 1.104 426 I CB 1.891 40.159 38.000 0.446 0.000 1.264 426 I HN 0.631 nan 8.210 nan 0.000 0.438 427 S N 1.866 117.504 115.700 -0.103 0.000 2.593 427 S HA 0.069 4.526 4.470 -0.021 0.000 0.269 427 S C 0.747 175.272 174.600 -0.125 0.000 1.334 427 S CA -0.468 57.505 58.200 -0.377 0.000 1.015 427 S CB 0.914 63.640 63.200 -0.791 0.000 0.912 427 S HN 0.782 nan 8.310 nan 0.000 0.541 428 D N -0.324 119.744 120.400 -0.554 0.000 2.384 428 D HA -0.145 4.483 4.640 -0.021 0.000 0.222 428 D C 0.875 177.080 176.300 -0.158 0.000 0.976 428 D CA 0.914 54.386 54.000 -0.879 0.000 0.915 428 D CB -0.266 39.895 40.800 -1.065 0.000 0.896 428 D HN 0.688 nan 8.370 nan 0.000 0.523 429 D N -0.918 119.448 120.400 -0.056 0.000 2.339 429 D HA -0.058 4.569 4.640 -0.021 0.000 0.217 429 D C 0.047 176.373 176.300 0.043 0.000 1.050 429 D CA -0.161 53.845 54.000 0.011 0.000 0.856 429 D CB -0.415 40.376 40.800 -0.014 0.000 0.922 429 D HN 0.069 nan 8.370 nan 0.000 0.518 430 N N 0.597 119.369 118.700 0.118 0.000 2.844 430 N HA 0.241 4.968 4.740 -0.021 0.000 0.268 430 N C -2.211 173.269 175.510 -0.050 0.000 1.574 430 N CA -1.848 51.214 53.050 0.020 0.000 0.838 430 N CB 1.590 40.088 38.487 0.019 0.000 1.177 430 N HN -0.180 nan 8.380 nan 0.000 0.495 431 P HA 0.022 nan 4.420 nan 0.000 0.221 431 P C 1.058 177.974 177.300 -0.640 0.000 1.150 431 P CA 0.648 63.309 63.100 -0.733 0.000 0.800 431 P CB 0.378 31.797 31.700 -0.469 0.000 0.787 432 A N 0.387 122.677 122.820 -0.882 0.000 1.883 432 A HA -0.256 4.051 4.320 -0.021 0.000 0.217 432 A C 2.447 179.853 177.584 -0.296 0.000 1.186 432 A CA 2.164 53.714 52.037 -0.812 0.000 0.624 432 A CB -1.275 17.284 19.000 -0.735 0.000 0.822 432 A HN 0.029 nan 8.150 nan 0.000 0.444 433 R N -1.253 119.132 120.500 -0.191 0.000 2.080 433 R HA -0.178 4.149 4.340 -0.021 0.000 0.236 433 R C 1.901 178.176 176.300 -0.041 0.000 1.137 433 R CA 2.141 58.200 56.100 -0.068 0.000 0.943 433 R CB -0.799 29.497 30.300 -0.007 0.000 0.846 433 R HN 0.494 nan 8.270 nan 0.000 0.431 434 F N 0.419 120.239 119.950 -0.217 0.000 2.091 434 F HA -0.205 4.309 4.527 -0.022 0.000 0.299 434 F C 1.890 177.559 175.800 -0.219 0.000 1.103 434 F CA 1.709 59.560 58.000 -0.249 0.000 1.228 434 F CB -0.248 38.446 39.000 -0.511 0.000 0.984 434 F HN 0.084 nan 8.300 nan 0.000 0.477 435 L N -0.218 120.977 121.223 -0.047 0.000 2.141 435 L HA -0.219 4.109 4.340 -0.021 0.000 0.209 435 L C 2.393 179.246 176.870 -0.028 0.000 1.094 435 L CA 1.335 56.170 54.840 -0.007 0.000 0.763 435 L CB -0.431 41.736 42.059 0.180 0.000 0.908 435 L HN 0.307 nan 8.230 nan 0.000 0.437 436 Q N -0.654 119.126 119.800 -0.034 0.000 2.096 436 Q HA -0.245 4.082 4.340 -0.021 0.000 0.197 436 Q C 2.076 178.054 176.000 -0.035 0.000 0.964 436 Q CA 1.086 56.886 55.803 -0.004 0.000 0.838 436 Q CB 0.019 28.759 28.738 0.003 0.000 0.906 436 Q HN 0.224 nan 8.270 nan 0.000 0.444 437 K N 1.086 121.424 120.400 -0.103 0.000 2.152 437 K HA -0.148 4.159 4.320 -0.021 0.000 0.206 437 K C 1.788 178.283 176.600 -0.176 0.000 1.048 437 K CA 1.322 57.534 56.287 -0.125 0.000 0.933 437 K CB -0.187 32.213 32.500 -0.167 0.000 0.721 437 K HN 0.202 nan 8.250 nan 0.000 0.447 438 A N -0.305 122.340 122.820 -0.291 0.000 1.930 438 A HA -0.027 4.280 4.320 -0.021 0.000 0.215 438 A C 1.723 179.209 177.584 -0.164 0.000 1.176 438 A CA 1.054 52.895 52.037 -0.326 0.000 0.632 438 A CB -0.172 18.554 19.000 -0.458 0.000 0.819 438 A HN 0.231 nan 8.150 nan 0.000 0.445 439 M N 0.730 120.326 119.600 -0.006 0.000 2.628 439 M HA 0.098 4.565 4.480 -0.021 0.000 0.232 439 M C -0.436 176.063 176.300 0.331 0.000 1.128 439 M CA -0.380 55.023 55.300 0.173 0.000 1.040 439 M CB -1.623 31.060 32.600 0.138 0.000 1.608 439 M HN 0.283 nan 8.290 nan 0.000 0.507 440 D N 0.216 120.759 120.400 0.238 0.000 2.487 440 D HA -0.110 4.517 4.640 -0.021 0.000 0.243 440 D C 0.952 177.479 176.300 0.378 0.000 1.154 440 D CA 0.250 54.402 54.000 0.253 0.000 0.876 440 D CB 0.596 41.483 40.800 0.145 0.000 1.161 440 D HN 0.158 nan 8.370 nan 0.000 0.478 441 F N 5.904 125.905 119.950 0.085 0.000 2.202 441 F HA -0.011 4.504 4.527 -0.021 0.000 0.301 441 F C -1.171 174.513 175.800 -0.193 0.000 1.082 441 F CA 0.484 58.367 58.000 -0.196 0.000 1.313 441 F CB -0.936 37.779 39.000 -0.475 0.000 1.024 441 F HN 0.467 nan 8.300 nan 0.000 0.495 442 P HA -0.258 nan 4.420 nan 0.000 0.218 442 P C 1.594 178.736 177.300 -0.263 0.000 1.146 442 P CA 1.878 64.792 63.100 -0.310 0.000 0.820 442 P CB -0.689 30.982 31.700 -0.048 0.000 0.778 443 F N -2.009 117.842 119.950 -0.165 0.000 2.502 443 F HA 0.078 4.592 4.527 -0.022 0.000 0.298 443 F C 1.494 177.283 175.800 -0.019 0.000 1.111 443 F CA 0.723 58.705 58.000 -0.030 0.000 1.445 443 F CB -0.611 38.437 39.000 0.080 0.000 1.081 443 F HN -0.191 nan 8.300 nan 0.000 0.558 444 I N 0.363 120.372 120.570 -0.936 0.000 4.225 444 I HA 0.121 4.278 4.170 -0.021 0.000 0.327 444 I C 1.829 177.708 176.117 -0.398 0.000 1.422 444 I CA -0.352 60.545 61.300 -0.672 0.000 1.150 444 I CB -0.511 36.986 38.000 -0.838 0.000 1.192 444 I HN 0.401 nan 8.210 nan 0.000 0.440 445 C N -0.363 118.532 119.300 -0.674 0.000 2.435 445 C HA -0.019 4.428 4.460 -0.021 0.000 0.279 445 C C 2.253 177.237 174.990 -0.010 0.000 1.321 445 C CA 0.673 59.407 59.018 -0.473 0.000 1.752 445 C CB -1.470 25.942 27.740 -0.548 0.000 1.959 445 C HN 0.524 nan 8.230 nan 0.000 0.500 446 N N 1.148 119.823 118.700 -0.043 0.000 2.443 446 N HA -0.104 4.624 4.740 -0.021 0.000 0.184 446 N C 1.720 177.247 175.510 0.029 0.000 1.037 446 N CA 1.488 54.540 53.050 0.003 0.000 0.896 446 N CB -0.224 38.248 38.487 -0.025 0.000 0.959 446 N HN 0.639 nan 8.380 nan 0.000 0.442 447 S N -0.753 115.009 115.700 0.104 0.000 2.540 447 S HA 0.214 4.671 4.470 -0.021 0.000 0.218 447 S C 0.103 174.754 174.600 0.085 0.000 0.977 447 S CA -0.364 57.884 58.200 0.079 0.000 0.918 447 S CB 0.034 63.330 63.200 0.160 0.000 0.806 447 S HN 0.102 nan 8.310 nan 0.000 0.496 448 F N 2.530 122.571 119.950 0.152 0.000 2.798 448 F HA 0.306 4.820 4.527 -0.021 0.000 0.333 448 F C 0.940 177.001 175.800 0.434 0.000 1.324 448 F CA -0.483 57.800 58.000 0.472 0.000 1.183 448 F CB 0.330 39.687 39.000 0.596 0.000 1.132 448 F HN 0.096 nan 8.300 nan 0.000 0.521 449 T N -3.743 110.964 114.554 0.254 0.000 2.922 449 T HA 0.277 4.614 4.350 -0.021 0.000 0.281 449 T C 1.401 176.129 174.700 0.047 0.000 1.005 449 T CA -0.792 61.410 62.100 0.170 0.000 0.982 449 T CB 1.446 70.375 68.868 0.101 0.000 1.158 449 T HN 0.323 nan 8.240 nan 0.000 0.566 450 K N -0.283 119.945 120.400 -0.287 0.000 2.211 450 K HA -0.048 4.259 4.320 -0.021 0.000 0.203 450 K C 1.703 178.069 176.600 -0.390 0.000 1.050 450 K CA 1.147 56.959 56.287 -0.791 0.000 0.945 450 K CB -0.631 30.704 32.500 -1.941 0.000 0.732 450 K HN 0.498 nan 8.250 nan 0.000 0.451 451 F N 2.081 121.931 119.950 -0.166 0.000 2.269 451 F HA -0.110 4.405 4.527 -0.020 0.000 0.301 451 F C 1.802 177.546 175.800 -0.092 0.000 1.082 451 F CA 1.365 59.404 58.000 0.065 0.000 1.360 451 F CB 0.207 39.227 39.000 0.034 0.000 1.041 451 F HN 0.127 nan 8.300 nan 0.000 0.512 452 E N -1.813 118.320 120.200 -0.111 0.000 2.290 452 E HA 0.073 4.410 4.350 -0.021 0.000 0.197 452 E C 1.418 177.792 176.600 -0.375 0.000 0.948 452 E CA 0.497 56.687 56.400 -0.351 0.000 0.895 452 E CB -0.089 29.199 29.700 -0.686 0.000 0.865 452 E HN 0.349 nan 8.360 nan 0.000 0.486 453 F N 1.466 121.393 119.950 -0.037 0.000 2.731 453 F HA 0.132 4.647 4.527 -0.021 0.000 0.298 453 F C 0.908 176.696 175.800 -0.020 0.000 1.106 453 F CA -0.680 57.307 58.000 -0.021 0.000 1.329 453 F CB 0.234 39.257 39.000 0.040 0.000 1.100 453 F HN -0.050 nan 8.300 nan 0.000 0.592 454 N N 1.144 119.884 118.700 0.066 0.000 2.374 454 N HA -0.071 4.656 4.740 -0.021 0.000 0.241 454 N C 0.278 175.760 175.510 -0.047 0.000 1.262 454 N CA 1.044 54.108 53.050 0.024 0.000 0.880 454 N CB 0.889 39.332 38.487 -0.073 0.000 1.105 454 N HN 0.085 nan 8.380 nan 0.000 0.438 455 T N -2.267 112.292 114.554 0.008 0.000 3.266 455 T HA 0.240 4.577 4.350 -0.021 0.000 0.278 455 T C 1.237 175.935 174.700 -0.003 0.000 1.010 455 T CA -0.591 61.516 62.100 0.011 0.000 0.909 455 T CB -0.229 68.720 68.868 0.136 0.000 1.122 455 T HN 0.274 nan 8.240 nan 0.000 0.536 456 V N 0.792 120.662 119.914 -0.073 0.000 2.300 456 V HA 0.080 4.188 4.120 -0.021 0.000 0.241 456 V C 1.902 178.018 176.094 0.036 0.000 1.034 456 V CA 1.584 63.882 62.300 -0.002 0.000 1.021 456 V CB -0.514 31.348 31.823 0.065 0.000 0.662 456 V HN 0.778 nan 8.190 nan 0.000 0.458 457 F N -1.066 118.918 119.950 0.056 0.000 2.712 457 F HA 0.419 4.934 4.527 -0.021 0.000 0.297 457 F C 0.726 176.582 175.800 0.093 0.000 1.114 457 F CA -0.914 57.115 58.000 0.049 0.000 1.305 457 F CB -0.832 38.194 39.000 0.044 0.000 1.086 457 F HN -0.052 nan 8.300 nan 0.000 0.599 458 N N 2.783 121.338 118.700 -0.240 0.000 2.497 458 N HA 0.003 4.730 4.740 -0.021 0.000 0.271 458 N C -0.570 174.929 175.510 -0.018 0.000 1.142 458 N CA -0.452 52.558 53.050 -0.066 0.000 0.965 458 N CB 0.477 38.859 38.487 -0.175 0.000 1.077 458 N HN 0.085 nan 8.380 nan 0.000 0.462 459 D N 1.353 121.770 120.400 0.028 0.000 2.354 459 D HA -0.085 4.542 4.640 -0.021 0.000 0.238 459 D C 1.074 177.370 176.300 -0.006 0.000 1.250 459 D CA 0.339 54.351 54.000 0.020 0.000 0.911 459 D CB 0.774 41.592 40.800 0.029 0.000 1.163 459 D HN 0.541 nan 8.370 nan 0.000 0.456 460 Q N 0.029 119.825 119.800 -0.007 0.000 2.123 460 Q HA -0.150 4.177 4.340 -0.021 0.000 0.199 460 Q C 2.123 178.092 176.000 -0.051 0.000 0.966 460 Q CA 1.046 56.809 55.803 -0.066 0.000 0.845 460 Q CB 0.188 28.914 28.738 -0.020 0.000 0.907 460 Q HN 0.405 nan 8.270 nan 0.000 0.439 461 R N -1.070 119.476 120.500 0.077 0.000 2.115 461 R HA -0.047 4.281 4.340 -0.021 0.000 0.230 461 R C 1.792 178.186 176.300 0.156 0.000 1.111 461 R CA 1.686 57.891 56.100 0.175 0.000 0.976 461 R CB -0.662 29.682 30.300 0.074 0.000 0.870 461 R HN 0.029 nan 8.270 nan 0.000 0.445 462 T N 1.325 115.915 114.554 0.060 0.000 2.746 462 T HA -0.065 4.273 4.350 -0.021 0.000 0.267 462 T C 2.030 176.765 174.700 0.058 0.000 1.039 462 T CA 1.475 63.602 62.100 0.044 0.000 1.142 462 T CB -0.191 68.689 68.868 0.021 0.000 0.866 462 T HN 0.056 nan 8.240 nan 0.000 0.444 463 V N 1.017 120.926 119.914 -0.007 0.000 2.255 463 V HA -0.166 3.941 4.120 -0.021 0.000 0.247 463 V C 2.179 178.356 176.094 0.138 0.000 1.051 463 V CA 1.761 64.046 62.300 -0.024 0.000 1.018 463 V CB -0.847 30.887 31.823 -0.149 0.000 0.641 463 V HN 0.368 nan 8.190 nan 0.000 0.445 464 F N 0.895 121.034 119.950 0.315 0.000 2.134 464 F HA -0.107 4.407 4.527 -0.021 0.000 0.299 464 F C 2.486 178.688 175.800 0.670 0.000 1.097 464 F CA 1.223 59.510 58.000 0.478 0.000 1.264 464 F CB -1.381 37.822 39.000 0.338 0.000 1.001 464 F HN 0.089 nan 8.300 nan 0.000 0.479 465 A N 0.270 123.497 122.820 0.679 0.000 1.908 465 A HA -0.225 4.082 4.320 -0.021 0.000 0.218 465 A C 2.207 180.053 177.584 0.437 0.000 1.181 465 A CA 2.039 54.367 52.037 0.486 0.000 0.627 465 A CB -0.825 18.268 19.000 0.154 0.000 0.818 465 A HN 0.365 nan 8.150 nan 0.000 0.445 466 N N -1.137 117.736 118.700 0.288 0.000 2.106 466 N HA -0.124 4.604 4.740 -0.021 0.000 0.188 466 N C 1.484 177.110 175.510 0.193 0.000 1.029 466 N CA 1.523 54.661 53.050 0.147 0.000 0.848 466 N CB -0.569 37.865 38.487 -0.089 0.000 1.007 466 N HN 0.518 nan 8.380 nan 0.000 0.423 467 F N 1.061 121.117 119.950 0.177 0.000 2.134 467 F HA -0.192 4.323 4.527 -0.021 0.000 0.299 467 F C 2.380 178.346 175.800 0.277 0.000 1.097 467 F CA 1.040 59.179 58.000 0.231 0.000 1.264 467 F CB -0.807 38.447 39.000 0.424 0.000 1.001 467 F HN 0.022 nan 8.300 nan 0.000 0.479 468 Y N 1.382 121.799 120.300 0.196 0.000 2.097 468 Y HA -0.263 4.274 4.550 -0.021 0.000 0.282 468 Y C 2.313 178.160 175.900 -0.088 0.000 1.152 468 Y CA 2.281 60.407 58.100 0.042 0.000 1.136 468 Y CB -0.824 37.816 38.460 0.300 0.000 0.975 468 Y HN 0.065 nan 8.280 nan 0.000 0.498 469 D N 0.006 120.488 120.400 0.136 0.000 2.123 469 D HA -0.220 4.408 4.640 -0.021 0.000 0.196 469 D C 2.299 178.558 176.300 -0.068 0.000 0.992 469 D CA 1.549 55.587 54.000 0.064 0.000 0.833 469 D CB -0.726 40.297 40.800 0.371 0.000 0.954 469 D HN 0.486 nan 8.370 nan 0.000 0.455 470 A N 0.913 123.746 122.820 0.023 0.000 1.865 470 A HA -0.196 4.111 4.320 -0.021 0.000 0.217 470 A C 2.089 179.616 177.584 -0.095 0.000 1.191 470 A CA 1.676 53.751 52.037 0.062 0.000 0.623 470 A CB -0.467 18.558 19.000 0.042 0.000 0.826 470 A HN 0.105 nan 8.150 nan 0.000 0.444 471 M N -0.321 119.080 119.600 -0.331 0.000 2.374 471 M HA -0.023 4.444 4.480 -0.021 0.000 0.264 471 M C 1.859 177.742 176.300 -0.695 0.000 1.067 471 M CA 0.726 55.726 55.300 -0.501 0.000 1.103 471 M CB -1.127 31.065 32.600 -0.681 0.000 1.402 471 M HN 0.330 nan 8.290 nan 0.000 0.444 472 I N -0.732 119.389 120.570 -0.748 0.000 2.252 472 I HA -0.267 3.891 4.170 -0.021 0.000 0.245 472 I C 2.389 178.107 176.117 -0.664 0.000 1.102 472 I CA 1.032 61.781 61.300 -0.919 0.000 1.385 472 I CB -1.175 36.088 38.000 -1.229 0.000 1.064 472 I HN 0.287 nan 8.210 nan 0.000 0.414 473 C N 0.245 119.325 119.300 -0.366 0.000 2.435 473 C HA -0.072 4.375 4.460 -0.021 0.000 0.279 473 C C 2.977 178.040 174.990 0.122 0.000 1.321 473 C CA 0.327 59.395 59.018 0.084 0.000 1.752 473 C CB -0.697 27.217 27.740 0.289 0.000 1.959 473 C HN 0.318 nan 8.230 nan 0.000 0.500 474 V N 1.455 121.349 119.914 -0.033 0.000 2.295 474 V HA -0.222 3.885 4.120 -0.021 0.000 0.246 474 V C 2.724 178.638 176.094 -0.299 0.000 1.049 474 V CA 2.279 64.576 62.300 -0.005 0.000 1.024 474 V CB -1.275 30.458 31.823 -0.149 0.000 0.648 474 V HN 0.587 nan 8.190 nan 0.000 0.447 475 A N -1.416 120.958 122.820 -0.744 0.000 1.933 475 A HA -0.232 4.075 4.320 -0.021 0.000 0.218 475 A C 2.094 179.501 177.584 -0.295 0.000 1.175 475 A CA 1.791 53.382 52.037 -0.743 0.000 0.628 475 A CB -0.768 17.587 19.000 -1.074 0.000 0.814 475 A HN 0.617 nan 8.150 nan 0.000 0.444 476 Y N -0.409 119.749 120.300 -0.236 0.000 2.242 476 Y HA -0.186 4.352 4.550 -0.020 0.000 0.291 476 Y C 2.545 178.252 175.900 -0.322 0.000 1.137 476 Y CA 1.714 59.751 58.100 -0.104 0.000 1.181 476 Y CB 0.004 38.535 38.460 0.118 0.000 0.989 476 Y HN 0.309 nan 8.280 nan 0.000 0.527 477 K N -0.113 119.907 120.400 -0.632 0.000 2.057 477 K HA -0.217 4.091 4.320 -0.021 0.000 0.206 477 K C 1.963 178.330 176.600 -0.388 0.000 1.050 477 K CA 1.379 56.963 56.287 -1.172 0.000 0.935 477 K CB -0.423 31.262 32.500 -1.358 0.000 0.715 477 K HN 0.187 nan 8.250 nan 0.000 0.439 478 F N 2.443 122.222 119.950 -0.285 0.000 2.091 478 F HA -0.255 4.260 4.527 -0.021 0.000 0.299 478 F C 1.875 177.653 175.800 -0.037 0.000 1.103 478 F CA 2.313 60.257 58.000 -0.095 0.000 1.228 478 F CB -0.679 38.370 39.000 0.080 0.000 0.984 478 F HN 0.243 nan 8.300 nan 0.000 0.477 479 D N -0.168 120.227 120.400 -0.009 0.000 2.104 479 D HA -0.191 4.437 4.640 -0.021 0.000 0.194 479 D C 2.200 178.531 176.300 0.051 0.000 0.994 479 D CA 1.528 55.541 54.000 0.022 0.000 0.830 479 D CB -0.358 40.515 40.800 0.122 0.000 0.959 479 D HN 0.292 nan 8.370 nan 0.000 0.452 480 A N 0.225 123.071 122.820 0.043 0.000 1.972 480 A HA 0.027 4.334 4.320 -0.021 0.000 0.219 480 A C 2.324 179.966 177.584 0.096 0.000 1.169 480 A CA 2.083 54.183 52.037 0.104 0.000 0.635 480 A CB -0.929 18.172 19.000 0.168 0.000 0.810 480 A HN 0.359 nan 8.150 nan 0.000 0.446 481 A N -1.357 121.467 122.820 0.007 0.000 1.897 481 A HA 0.036 4.343 4.320 -0.021 0.000 0.215 481 A C 2.135 179.781 177.584 0.104 0.000 1.181 481 A CA 1.778 53.871 52.037 0.093 0.000 0.620 481 A CB -0.407 18.578 19.000 -0.025 0.000 0.821 481 A HN 0.448 nan 8.150 nan 0.000 0.443 482 M N -0.858 118.722 119.600 -0.033 0.000 2.117 482 M HA -0.105 4.362 4.480 -0.021 0.000 0.262 482 M C 2.009 178.361 176.300 0.086 0.000 1.065 482 M CA 1.402 56.701 55.300 -0.001 0.000 1.114 482 M CB -0.324 32.248 32.600 -0.048 0.000 1.361 482 M HN 0.288 nan 8.290 nan 0.000 0.408 483 M N -0.859 118.800 119.600 0.098 0.000 2.202 483 M HA -0.095 4.372 4.480 -0.021 0.000 0.262 483 M C 2.175 178.568 176.300 0.155 0.000 1.063 483 M CA 1.650 57.015 55.300 0.108 0.000 1.097 483 M CB -1.670 30.993 32.600 0.106 0.000 1.382 483 M HN 0.381 nan 8.290 nan 0.000 0.413 484 A N -0.339 122.604 122.820 0.205 0.000 2.067 484 A HA 0.053 4.360 4.320 -0.021 0.000 0.217 484 A C 2.270 180.009 177.584 0.258 0.000 1.156 484 A CA 0.607 52.818 52.037 0.289 0.000 0.683 484 A CB -0.501 18.738 19.000 0.398 0.000 0.808 484 A HN 0.449 nan 8.150 nan 0.000 0.455 485 L N -1.107 120.223 121.223 0.178 0.000 2.131 485 L HA -0.058 4.270 4.340 -0.021 0.000 0.206 485 L C 2.712 179.738 176.870 0.261 0.000 1.087 485 L CA 0.676 55.633 54.840 0.195 0.000 0.767 485 L CB -0.404 41.738 42.059 0.137 0.000 0.917 485 L HN 0.312 nan 8.230 nan 0.000 0.441 486 R N -0.172 120.456 120.500 0.213 0.000 2.115 486 R HA -0.097 4.231 4.340 -0.021 0.000 0.230 486 R C 1.659 178.049 176.300 0.149 0.000 1.111 486 R CA 1.846 58.058 56.100 0.185 0.000 0.976 486 R CB -0.472 29.895 30.300 0.112 0.000 0.870 486 R HN 0.435 nan 8.270 nan 0.000 0.445 487 T N -3.979 110.664 114.554 0.149 0.000 3.182 487 T HA 0.270 4.607 4.350 -0.021 0.000 0.277 487 T C 0.999 175.770 174.700 0.117 0.000 1.013 487 T CA -0.152 62.014 62.100 0.108 0.000 0.900 487 T CB 0.851 69.766 68.868 0.079 0.000 1.098 487 T HN -0.022 nan 8.240 nan 0.000 0.543 488 S N -1.108 114.697 115.700 0.175 0.000 3.330 488 S HA 0.369 4.826 4.470 -0.021 0.000 0.259 488 S C 0.460 175.071 174.600 0.019 0.000 1.095 488 S CA -0.363 57.927 58.200 0.149 0.000 0.841 488 S CB -0.180 63.184 63.200 0.275 0.000 0.890 488 S HN 0.366 nan 8.310 nan 0.000 0.446 489 F N 2.216 122.193 119.950 0.044 0.000 2.569 489 F HA 0.421 4.936 4.527 -0.021 0.000 0.295 489 F C 0.273 176.048 175.800 -0.042 0.000 1.115 489 F CA 0.183 58.148 58.000 -0.058 0.000 1.450 489 F CB -0.043 38.916 39.000 -0.069 0.000 1.107 489 F HN 0.037 nan 8.300 nan 0.000 0.563 490 L N 0.444 121.773 121.223 0.177 0.000 3.826 490 L HA -0.219 4.108 4.340 -0.021 0.000 0.566 490 L C -0.353 176.554 176.870 0.062 0.000 1.217 490 L CA -0.292 54.613 54.840 0.108 0.000 0.823 490 L CB -2.406 39.688 42.059 0.058 0.000 1.381 490 L HN -0.214 nan 8.230 nan 0.000 0.825 491 V N 1.101 121.033 119.914 0.030 0.000 2.872 491 V HA 0.021 4.129 4.120 -0.021 0.000 0.307 491 V C 1.537 177.453 176.094 -0.296 0.000 1.072 491 V CA 0.303 62.500 62.300 -0.172 0.000 1.148 491 V CB 0.864 32.431 31.823 -0.426 0.000 0.954 491 V HN 0.744 nan 8.190 nan 0.000 0.490 492 N N 3.739 122.307 118.700 -0.220 0.000 2.122 492 N HA -0.026 4.701 4.740 -0.021 0.000 0.187 492 N C 0.109 175.447 175.510 -0.287 0.000 1.065 492 N CA 0.552 53.502 53.050 -0.167 0.000 0.960 492 N CB -0.543 37.906 38.487 -0.062 0.000 1.115 492 N HN 0.911 nan 8.380 nan 0.000 0.482 493 D N -1.239 119.054 120.400 -0.177 0.000 2.304 493 D HA 0.150 4.778 4.640 -0.021 0.000 0.247 493 D C -0.882 175.227 176.300 -0.318 0.000 1.089 493 D CA -0.439 53.475 54.000 -0.144 0.000 0.910 493 D CB 0.238 41.030 40.800 -0.014 0.000 1.199 493 D HN 0.267 nan 8.370 nan 0.000 0.426 494 F N 1.189 121.063 119.950 -0.126 0.000 2.974 494 F HA 0.343 4.857 4.527 -0.021 0.000 0.292 494 F C 1.903 177.479 175.800 -0.373 0.000 1.209 494 F CA -0.610 57.174 58.000 -0.361 0.000 1.366 494 F CB 0.530 39.390 39.000 -0.233 0.000 1.033 494 F HN 0.684 nan 8.300 nan 0.000 0.516 495 G N 0.667 109.392 108.800 -0.125 0.000 2.402 495 G HA2 -0.281 3.666 3.960 -0.021 0.000 0.216 495 G HA3 -0.281 3.666 3.960 -0.021 0.000 0.216 495 G C 1.560 176.496 174.900 0.060 0.000 1.162 495 G CA 0.780 45.893 45.100 0.021 0.000 0.777 495 G HN 0.514 nan 8.290 nan 0.000 0.539 496 F N 0.664 120.698 119.950 0.140 0.000 2.293 496 F HA 0.155 4.669 4.527 -0.021 0.000 0.300 496 F C 2.231 178.137 175.800 0.177 0.000 1.086 496 F CA 0.186 58.263 58.000 0.128 0.000 1.375 496 F CB -0.528 38.517 39.000 0.075 0.000 1.045 496 F HN 0.069 nan 8.300 nan 0.000 0.516 497 I N 0.226 120.624 120.570 -0.286 0.000 2.151 497 I HA -0.340 3.817 4.170 -0.021 0.000 0.243 497 I C 2.589 178.846 176.117 0.234 0.000 1.080 497 I CA 1.937 63.262 61.300 0.042 0.000 1.339 497 I CB -0.694 37.305 38.000 -0.001 0.000 1.039 497 I HN 0.529 nan 8.210 nan 0.000 0.409 498 W N 1.743 123.058 121.300 0.024 0.000 2.358 498 W HA -0.196 4.451 4.660 -0.021 0.000 0.303 498 W C 2.276 178.823 176.519 0.045 0.000 1.208 498 W CA 1.176 58.541 57.345 0.032 0.000 1.274 498 W CB -0.072 29.398 29.460 0.016 0.000 1.138 498 W HN 0.106 nan 8.180 nan 0.000 0.515 499 L N 0.072 121.332 121.223 0.061 0.000 2.056 499 L HA -0.245 4.082 4.340 -0.021 0.000 0.207 499 L C 2.353 179.172 176.870 -0.085 0.000 1.078 499 L CA 1.091 55.912 54.840 -0.032 0.000 0.749 499 L CB -1.327 40.792 42.059 0.101 0.000 0.901 499 L HN -0.202 nan 8.230 nan 0.000 0.433 500 V N -0.036 119.884 119.914 0.011 0.000 2.307 500 V HA -0.285 3.822 4.120 -0.021 0.000 0.245 500 V C 2.401 178.369 176.094 -0.210 0.000 1.045 500 V CA 1.608 63.903 62.300 -0.008 0.000 1.024 500 V CB -0.428 31.491 31.823 0.159 0.000 0.651 500 V HN 0.308 nan 8.190 nan 0.000 0.449 501 L N 0.187 121.210 121.223 -0.335 0.000 2.012 501 L HA -0.158 4.169 4.340 -0.021 0.000 0.210 501 L C 2.525 178.939 176.870 -0.760 0.000 1.073 501 L CA 2.296 56.698 54.840 -0.730 0.000 0.748 501 L CB -0.649 40.984 42.059 -0.710 0.000 0.891 501 L HN 0.275 nan 8.230 nan 0.000 0.431 502 S N -0.873 114.432 115.700 -0.658 0.000 2.368 502 S HA -0.163 4.294 4.470 -0.021 0.000 0.225 502 S C 1.966 176.360 174.600 -0.344 0.000 1.030 502 S CA 1.399 59.289 58.200 -0.517 0.000 0.999 502 S CB -0.357 62.521 63.200 -0.537 0.000 0.844 502 S HN 0.585 nan 8.310 nan 0.000 0.459 503 S N 1.316 116.859 115.700 -0.261 0.000 2.368 503 S HA -0.106 4.351 4.470 -0.021 0.000 0.225 503 S C 2.127 176.637 174.600 -0.151 0.000 1.030 503 S CA 1.568 59.683 58.200 -0.142 0.000 0.999 503 S CB -0.742 62.411 63.200 -0.078 0.000 0.844 503 S HN 0.575 nan 8.310 nan 0.000 0.459 504 T N 2.165 116.556 114.554 -0.272 0.000 2.708 504 T HA -0.053 4.284 4.350 -0.021 0.000 0.266 504 T C 1.967 176.407 174.700 -0.433 0.000 1.037 504 T CA 1.232 63.124 62.100 -0.347 0.000 1.146 504 T CB -0.458 68.116 68.868 -0.490 0.000 0.865 504 T HN 0.180 nan 8.240 nan 0.000 0.435 505 V N 1.278 120.841 119.914 -0.584 0.000 2.295 505 V HA -0.149 3.958 4.120 -0.021 0.000 0.246 505 V C 2.598 178.541 176.094 -0.251 0.000 1.049 505 V CA 1.749 63.682 62.300 -0.610 0.000 1.024 505 V CB -0.540 30.466 31.823 -1.361 0.000 0.648 505 V HN 0.334 nan 8.190 nan 0.000 0.447 506 R N -0.283 120.118 120.500 -0.164 0.000 2.148 506 R HA -0.065 4.262 4.340 -0.021 0.000 0.223 506 R C 2.192 178.595 176.300 0.173 0.000 1.088 506 R CA 1.298 57.444 56.100 0.076 0.000 0.985 506 R CB -0.261 30.090 30.300 0.087 0.000 0.880 506 R HN 0.516 nan 8.270 nan 0.000 0.451 507 A N -0.235 122.662 122.820 0.128 0.000 1.874 507 A HA -0.103 4.204 4.320 -0.021 0.000 0.214 507 A C 1.620 179.305 177.584 0.167 0.000 1.189 507 A CA 0.778 52.897 52.037 0.136 0.000 0.615 507 A CB -0.526 18.561 19.000 0.145 0.000 0.830 507 A HN 0.353 nan 8.150 nan 0.000 0.443 508 Y N 0.006 120.302 120.300 -0.006 0.000 2.314 508 Y HA 0.048 4.585 4.550 -0.021 0.000 0.293 508 Y C 2.858 178.953 175.900 0.325 0.000 1.129 508 Y CA 0.192 58.341 58.100 0.081 0.000 1.201 508 Y CB -0.846 37.743 38.460 0.216 0.000 0.999 508 Y HN 0.321 nan 8.280 nan 0.000 0.541 509 A N -0.770 122.334 122.820 0.472 0.000 1.930 509 A HA -0.141 4.166 4.320 -0.021 0.000 0.217 509 A C 2.402 180.157 177.584 0.285 0.000 1.175 509 A CA 1.874 54.094 52.037 0.305 0.000 0.627 509 A CB -0.834 18.268 19.000 0.171 0.000 0.815 509 A HN 0.366 nan 8.150 nan 0.000 0.443 510 S N -0.500 115.401 115.700 0.337 0.000 2.428 510 S HA -0.084 4.374 4.470 -0.021 0.000 0.230 510 S C 2.011 176.630 174.600 0.032 0.000 1.014 510 S CA 1.043 59.365 58.200 0.203 0.000 0.957 510 S CB -0.220 63.018 63.200 0.063 0.000 0.784 510 S HN 0.591 nan 8.310 nan 0.000 0.499 511 R N 1.234 121.702 120.500 -0.053 0.000 2.073 511 R HA 0.087 4.415 4.340 -0.021 0.000 0.229 511 R C 2.666 178.908 176.300 -0.096 0.000 1.120 511 R CA 1.118 57.104 56.100 -0.190 0.000 0.967 511 R CB -0.511 29.447 30.300 -0.570 0.000 0.862 511 R HN 0.395 nan 8.270 nan 0.000 0.436 512 A N 1.328 124.140 122.820 -0.013 0.000 1.865 512 A HA -0.217 4.090 4.320 -0.021 0.000 0.217 512 A C 1.948 179.303 177.584 -0.383 0.000 1.191 512 A CA 1.231 52.974 52.037 -0.492 0.000 0.623 512 A CB -0.760 17.841 19.000 -0.663 0.000 0.826 512 A HN 0.298 nan 8.150 nan 0.000 0.444 513 F N 0.866 120.643 119.950 -0.288 0.000 2.120 513 F HA -0.177 4.337 4.527 -0.021 0.000 0.300 513 F C 2.168 177.870 175.800 -0.163 0.000 1.095 513 F CA 1.949 59.857 58.000 -0.154 0.000 1.249 513 F CB -0.481 38.523 39.000 0.007 0.000 0.995 513 F HN 0.282 nan 8.300 nan 0.000 0.480 514 K N 0.031 120.360 120.400 -0.117 0.000 2.057 514 K HA -0.170 4.137 4.320 -0.021 0.000 0.206 514 K C 2.221 178.711 176.600 -0.183 0.000 1.050 514 K CA 1.053 57.211 56.287 -0.215 0.000 0.935 514 K CB -0.050 32.343 32.500 -0.177 0.000 0.715 514 K HN 0.033 nan 8.250 nan 0.000 0.439 515 K N 0.850 121.152 120.400 -0.164 0.000 2.097 515 K HA -0.100 4.207 4.320 -0.021 0.000 0.206 515 K C 2.120 178.736 176.600 0.027 0.000 1.049 515 K CA 1.086 57.348 56.287 -0.042 0.000 0.933 515 K CB -0.245 32.184 32.500 -0.118 0.000 0.717 515 K HN 0.253 nan 8.250 nan 0.000 0.442 516 I N 0.466 120.988 120.570 -0.079 0.000 2.142 516 I HA -0.272 3.885 4.170 -0.021 0.000 0.240 516 I C 2.263 178.360 176.117 -0.033 0.000 1.078 516 I CA 0.957 62.282 61.300 0.041 0.000 1.343 516 I CB -0.260 37.802 38.000 0.103 0.000 1.046 516 I HN -0.148 nan 8.210 nan 0.000 0.405 517 V N 0.403 120.230 119.914 -0.145 0.000 2.407 517 V HA -0.266 3.842 4.120 -0.021 0.000 0.248 517 V C 2.458 178.397 176.094 -0.258 0.000 1.055 517 V CA 2.334 64.477 62.300 -0.263 0.000 1.049 517 V CB -0.922 30.684 31.823 -0.362 0.000 0.662 517 V HN 0.484 nan 8.190 nan 0.000 0.455 518 T N -0.819 113.573 114.554 -0.271 0.000 2.643 518 T HA -0.198 4.139 4.350 -0.021 0.000 0.264 518 T C 1.278 175.715 174.700 -0.440 0.000 1.045 518 T CA 1.764 63.615 62.100 -0.415 0.000 1.155 518 T CB -0.384 68.133 68.868 -0.584 0.000 0.863 518 T HN 0.526 nan 8.240 nan 0.000 0.420 519 Y N 1.728 121.987 120.300 -0.068 0.000 2.676 519 Y HA 0.342 4.880 4.550 -0.021 0.000 0.331 519 Y C 0.788 176.669 175.900 -0.031 0.000 1.128 519 Y CA -0.579 57.497 58.100 -0.039 0.000 1.360 519 Y CB -0.362 38.070 38.460 -0.046 0.000 1.176 519 Y HN 0.030 nan 8.280 nan 0.000 0.518 520 K N 0.902 121.291 120.400 -0.018 0.000 2.414 520 K HA 0.319 4.627 4.320 -0.021 0.000 0.272 520 K C 0.593 177.192 176.600 -0.001 0.000 0.993 520 K CA 0.367 56.608 56.287 -0.077 0.000 0.964 520 K CB 0.294 32.639 32.500 -0.258 0.000 0.925 520 K HN 0.475 nan 8.250 nan 0.000 0.487 521 G N 0.764 109.587 108.800 0.039 0.000 2.975 521 G HA2 0.371 4.318 3.960 -0.021 0.000 0.291 521 G HA3 0.371 4.318 3.960 -0.021 0.000 0.291 521 G C 0.477 175.431 174.900 0.089 0.000 1.334 521 G CA -0.330 44.808 45.100 0.062 0.000 0.843 521 G HN 0.651 nan 8.290 nan 0.000 0.548 522 G N -0.677 108.168 108.800 0.074 0.000 2.471 522 G HA2 -0.054 3.893 3.960 -0.021 0.000 0.219 522 G HA3 -0.054 3.893 3.960 -0.021 0.000 0.219 522 G C 1.279 176.232 174.900 0.088 0.000 1.125 522 G CA 0.691 45.835 45.100 0.075 0.000 0.775 522 G HN 0.470 nan 8.290 nan 0.000 0.548 523 K N -0.547 119.907 120.400 0.090 0.000 2.444 523 K HA 0.105 4.412 4.320 -0.021 0.000 0.193 523 K C -0.076 176.586 176.600 0.103 0.000 1.024 523 K CA -0.565 55.768 56.287 0.077 0.000 1.077 523 K CB 0.081 32.613 32.500 0.053 0.000 0.833 523 K HN 0.418 nan 8.250 nan 0.000 0.517 524 Y N 1.660 121.972 120.300 0.020 0.000 2.377 524 Y HA -0.040 4.497 4.550 -0.021 0.000 0.330 524 Y C 0.891 176.817 175.900 0.043 0.000 1.108 524 Y CA -0.026 58.092 58.100 0.030 0.000 1.308 524 Y CB 0.554 39.031 38.460 0.029 0.000 1.216 524 Y HN -0.119 nan 8.280 nan 0.000 0.518 525 R N 3.816 124.007 120.500 -0.516 0.000 2.076 525 R HA 0.293 4.621 4.340 -0.021 0.000 0.203 525 R C -0.527 175.393 176.300 -0.633 0.000 1.229 525 R CA 0.178 56.054 56.100 -0.373 0.000 1.094 525 R CB -0.163 30.047 30.300 -0.150 0.000 0.991 525 R HN 0.598 nan 8.270 nan 0.000 0.471 526 K N 0.704 120.672 120.400 -0.721 0.000 2.578 526 K HA 0.273 4.580 4.320 -0.021 0.000 0.263 526 K C -1.843 174.714 176.600 -0.071 0.000 0.973 526 K CA -0.178 55.847 56.287 -0.438 0.000 0.909 526 K CB 1.797 34.177 32.500 -0.199 0.000 1.326 526 K HN -0.099 nan 8.250 nan 0.000 0.440 527 V N 2.353 122.360 119.914 0.156 0.000 2.628 527 V HA 0.609 4.716 4.120 -0.021 0.000 0.306 527 V C -0.181 176.052 176.094 0.232 0.000 1.045 527 V CA -0.636 61.861 62.300 0.328 0.000 0.905 527 V CB 1.864 33.907 31.823 0.367 0.000 0.997 527 V HN 0.920 nan 8.190 nan 0.000 0.436 528 T N -0.088 114.486 114.554 0.034 0.000 2.893 528 T HA 0.481 4.818 4.350 -0.021 0.000 0.291 528 T C 0.407 174.818 174.700 -0.482 0.000 1.028 528 T CA -0.453 61.556 62.100 -0.151 0.000 0.995 528 T CB 1.574 70.477 68.868 0.059 0.000 1.051 528 T HN 0.373 nan 8.240 nan 0.000 0.470 529 F N 1.853 121.352 119.950 -0.752 0.000 2.202 529 F HA -0.068 4.446 4.527 -0.021 0.000 0.301 529 F C 2.214 177.883 175.800 -0.219 0.000 1.082 529 F CA 1.558 59.232 58.000 -0.542 0.000 1.313 529 F CB -0.454 38.456 39.000 -0.151 0.000 1.024 529 F HN 0.607 nan 8.300 nan 0.000 0.495 530 Q N -0.561 119.113 119.800 -0.210 0.000 2.084 530 Q HA -0.189 4.139 4.340 -0.021 0.000 0.202 530 Q C 2.598 178.440 176.000 -0.264 0.000 0.978 530 Q CA 1.905 57.575 55.803 -0.223 0.000 0.844 530 Q CB -1.291 27.397 28.738 -0.083 0.000 0.898 530 Q HN 0.574 nan 8.270 nan 0.000 0.426 531 C N -0.344 118.803 119.300 -0.255 0.000 2.440 531 C HA 0.002 4.449 4.460 -0.021 0.000 0.278 531 C C 2.292 177.140 174.990 -0.237 0.000 1.295 531 C CA 0.443 59.275 59.018 -0.310 0.000 1.738 531 C CB -0.915 26.646 27.740 -0.299 0.000 1.987 531 C HN 0.517 nan 8.230 nan 0.000 0.492 532 L N 0.360 121.468 121.223 -0.191 0.000 2.131 532 L HA -0.035 4.292 4.340 -0.021 0.000 0.206 532 L C 2.710 179.595 176.870 0.025 0.000 1.087 532 L CA 1.412 56.217 54.840 -0.058 0.000 0.767 532 L CB -0.634 41.263 42.059 -0.271 0.000 0.917 532 L HN 0.293 nan 8.230 nan 0.000 0.441 533 K N -0.384 119.866 120.400 -0.250 0.000 2.057 533 K HA -0.158 4.149 4.320 -0.021 0.000 0.207 533 K C 2.366 178.994 176.600 0.046 0.000 1.049 533 K CA 1.456 57.619 56.287 -0.207 0.000 0.931 533 K CB -0.001 32.239 32.500 -0.434 0.000 0.714 533 K HN 0.075 nan 8.250 nan 0.000 0.440 534 S N 0.885 116.596 115.700 0.018 0.000 2.359 534 S HA -0.175 4.282 4.470 -0.021 0.000 0.223 534 S C 1.845 176.523 174.600 0.129 0.000 1.039 534 S CA 1.609 59.848 58.200 0.065 0.000 1.042 534 S CB -0.266 62.861 63.200 -0.123 0.000 0.915 534 S HN 0.244 nan 8.310 nan 0.000 0.439 535 I N 1.398 122.033 120.570 0.108 0.000 2.208 535 I HA -0.275 3.882 4.170 -0.021 0.000 0.245 535 I C 2.575 178.870 176.117 0.297 0.000 1.097 535 I CA 1.203 62.664 61.300 0.269 0.000 1.363 535 I CB -0.438 37.792 38.000 0.383 0.000 1.051 535 I HN 0.287 nan 8.210 nan 0.000 0.413 536 A N 0.026 122.978 122.820 0.221 0.000 1.877 536 A HA -0.244 4.063 4.320 -0.021 0.000 0.216 536 A C 2.056 179.639 177.584 -0.002 0.000 1.186 536 A CA 1.548 53.581 52.037 -0.007 0.000 0.620 536 A CB -1.203 17.785 19.000 -0.020 0.000 0.822 536 A HN 0.551 nan 8.150 nan 0.000 0.443 537 W N -0.411 120.942 121.300 0.089 0.000 2.355 537 W HA -0.107 4.540 4.660 -0.021 0.000 0.309 537 W C 2.714 179.289 176.519 0.093 0.000 1.206 537 W CA 1.257 58.644 57.345 0.069 0.000 1.284 537 W CB -0.128 29.333 29.460 0.002 0.000 1.145 537 W HN 0.217 nan 8.180 nan 0.000 0.502 538 R N -0.035 120.668 120.500 0.339 0.000 2.120 538 R HA -0.124 4.203 4.340 -0.021 0.000 0.234 538 R C 2.275 178.697 176.300 0.203 0.000 1.123 538 R CA 1.287 57.549 56.100 0.270 0.000 0.975 538 R CB -0.823 29.647 30.300 0.283 0.000 0.866 538 R HN 0.180 nan 8.270 nan 0.000 0.446 539 A N 0.585 123.451 122.820 0.077 0.000 1.908 539 A HA -0.175 4.132 4.320 -0.021 0.000 0.218 539 A C 1.902 179.235 177.584 -0.419 0.000 1.181 539 A CA 1.262 53.043 52.037 -0.427 0.000 0.627 539 A CB -0.628 17.947 19.000 -0.709 0.000 0.818 539 A HN 0.231 nan 8.150 nan 0.000 0.445 540 F N -0.174 119.637 119.950 -0.232 0.000 2.186 540 F HA -0.088 4.427 4.527 -0.021 0.000 0.299 540 F C 2.153 177.873 175.800 -0.133 0.000 1.090 540 F CA 1.220 59.093 58.000 -0.212 0.000 1.307 540 F CB -0.257 38.642 39.000 -0.168 0.000 1.019 540 F HN 0.108 nan 8.300 nan 0.000 0.489 541 L N -0.487 120.824 121.223 0.146 0.000 2.012 541 L HA -0.289 4.039 4.340 -0.021 0.000 0.210 541 L C 2.761 179.631 176.870 -0.000 0.000 1.073 541 L CA 1.348 56.239 54.840 0.085 0.000 0.748 541 L CB -1.058 41.062 42.059 0.103 0.000 0.891 541 L HN 0.153 nan 8.230 nan 0.000 0.431 542 A N -0.631 122.162 122.820 -0.045 0.000 1.908 542 A HA -0.156 4.151 4.320 -0.021 0.000 0.218 542 A C 2.282 179.768 177.584 -0.162 0.000 1.181 542 A CA 1.942 53.928 52.037 -0.086 0.000 0.627 542 A CB -0.754 18.191 19.000 -0.092 0.000 0.818 542 A HN 0.239 nan 8.150 nan 0.000 0.445 543 V N -0.555 119.184 119.914 -0.292 0.000 2.407 543 V HA -0.139 3.969 4.120 -0.021 0.000 0.245 543 V C 2.399 178.378 176.094 -0.191 0.000 1.041 543 V CA 1.384 63.444 62.300 -0.399 0.000 1.040 543 V CB -0.618 30.757 31.823 -0.746 0.000 0.671 543 V HN 0.447 nan 8.190 nan 0.000 0.455 544 L N 0.113 121.254 121.223 -0.136 0.000 2.131 544 L HA -0.115 4.213 4.340 -0.021 0.000 0.210 544 L C 2.192 179.109 176.870 0.079 0.000 1.092 544 L CA 1.719 56.508 54.840 -0.085 0.000 0.759 544 L CB -0.980 41.029 42.059 -0.084 0.000 0.903 544 L HN 0.295 nan 8.230 nan 0.000 0.435 545 K N -0.879 119.541 120.400 0.035 0.000 2.555 545 K HA -0.033 4.274 4.320 -0.021 0.000 0.193 545 K C 1.774 178.408 176.600 0.056 0.000 1.032 545 K CA 0.226 56.543 56.287 0.051 0.000 1.004 545 K CB 0.014 32.528 32.500 0.023 0.000 0.804 545 K HN 0.285 nan 8.250 nan 0.000 0.496 546 R N 0.203 120.741 120.500 0.064 0.000 2.299 546 R HA 0.064 4.391 4.340 -0.021 0.000 0.197 546 R C 0.682 177.045 176.300 0.105 0.000 0.971 546 R CA 0.498 56.644 56.100 0.076 0.000 1.030 546 R CB 0.278 30.631 30.300 0.087 0.000 0.932 546 R HN -0.000 nan 8.270 nan 0.000 0.477 547 R N 0.198 120.793 120.500 0.158 0.000 2.711 547 R HA 0.069 4.396 4.340 -0.021 0.000 0.350 547 R C 0.803 177.147 176.300 0.074 0.000 1.146 547 R CA 0.043 56.209 56.100 0.111 0.000 1.190 547 R CB 0.901 31.274 30.300 0.121 0.000 1.312 547 R HN 0.164 nan 8.270 nan 0.000 0.635 548 T N -0.962 113.631 114.554 0.066 0.000 2.721 548 T HA -0.236 4.101 4.350 -0.021 0.000 0.268 548 T C 1.526 176.220 174.700 -0.009 0.000 1.038 548 T CA 1.634 63.761 62.100 0.045 0.000 1.145 548 T CB -0.029 68.855 68.868 0.027 0.000 0.858 548 T HN 0.383 nan 8.240 nan 0.000 0.459 549 E N 1.358 121.534 120.200 -0.040 0.000 2.526 549 E HA 0.083 4.420 4.350 -0.021 0.000 0.198 549 E C 1.465 177.985 176.600 -0.134 0.000 1.091 549 E CA 0.338 56.696 56.400 -0.070 0.000 0.880 549 E CB -0.383 29.284 29.700 -0.056 0.000 0.873 549 E HN 0.700 nan 8.360 nan 0.000 0.527 550 I N -1.598 118.846 120.570 -0.211 0.000 4.578 550 I HA 0.032 4.190 4.170 -0.021 0.000 0.312 550 I C 0.747 176.614 176.117 -0.416 0.000 1.224 550 I CA -0.094 60.973 61.300 -0.389 0.000 1.318 550 I CB 0.417 38.051 38.000 -0.610 0.000 1.388 550 I HN -0.096 nan 8.210 nan 0.000 0.461 551 Y N 1.354 121.615 120.300 -0.064 0.000 2.571 551 Y HA 0.215 4.752 4.550 -0.021 0.000 0.275 551 Y C 1.984 177.857 175.900 -0.045 0.000 1.179 551 Y CA -0.154 57.914 58.100 -0.053 0.000 1.242 551 Y CB 0.138 38.595 38.460 -0.006 0.000 1.126 551 Y HN -0.011 nan 8.280 nan 0.000 0.524 552 K N 0.929 121.352 120.400 0.038 0.000 2.044 552 K HA -0.184 4.124 4.320 -0.021 0.000 0.210 552 K C 2.336 178.932 176.600 -0.006 0.000 1.049 552 K CA 1.801 58.094 56.287 0.010 0.000 0.927 552 K CB -0.481 32.005 32.500 -0.025 0.000 0.713 552 K HN 0.498 nan 8.250 nan 0.000 0.443 553 G N 0.655 109.439 108.800 -0.027 0.000 2.408 553 G HA2 -0.221 3.727 3.960 -0.021 0.000 0.217 553 G HA3 -0.221 3.727 3.960 -0.021 0.000 0.217 553 G C 1.381 176.248 174.900 -0.055 0.000 1.150 553 G CA 0.664 45.731 45.100 -0.055 0.000 0.776 553 G HN 0.250 nan 8.290 nan 0.000 0.542 554 L N 0.498 121.731 121.223 0.016 0.000 2.044 554 L HA 0.191 4.518 4.340 -0.021 0.000 0.205 554 L C 2.732 179.623 176.870 0.036 0.000 1.075 554 L CA 1.129 55.999 54.840 0.051 0.000 0.747 554 L CB -0.311 41.849 42.059 0.168 0.000 0.903 554 L HN 0.230 nan 8.230 nan 0.000 0.435 555 I N -0.414 120.189 120.570 0.055 0.000 2.127 555 I HA -0.328 3.830 4.170 -0.021 0.000 0.241 555 I C 2.037 178.136 176.117 -0.029 0.000 1.075 555 I CA 1.483 62.801 61.300 0.031 0.000 1.334 555 I CB -0.617 37.411 38.000 0.046 0.000 1.040 555 I HN 0.250 nan 8.210 nan 0.000 0.405 556 D N 0.397 120.768 120.400 -0.048 0.000 2.158 556 D HA -0.215 4.413 4.640 -0.021 0.000 0.197 556 D C 2.235 178.449 176.300 -0.143 0.000 0.995 556 D CA 1.161 55.110 54.000 -0.085 0.000 0.846 556 D CB -0.247 40.503 40.800 -0.082 0.000 0.941 556 D HN 0.240 nan 8.370 nan 0.000 0.456 557 R N 0.026 120.408 120.500 -0.196 0.000 2.062 557 R HA -0.034 4.293 4.340 -0.021 0.000 0.231 557 R C 2.490 178.595 176.300 -0.326 0.000 1.136 557 R CA 0.753 56.640 56.100 -0.356 0.000 0.948 557 R CB -0.241 29.709 30.300 -0.583 0.000 0.845 557 R HN 0.165 nan 8.270 nan 0.000 0.430 558 I N 1.142 121.595 120.570 -0.196 0.000 2.163 558 I HA -0.323 3.835 4.170 -0.021 0.000 0.243 558 I C 2.218 178.185 176.117 -0.250 0.000 1.085 558 I CA 1.533 62.704 61.300 -0.215 0.000 1.347 558 I CB -0.257 37.672 38.000 -0.118 0.000 1.044 558 I HN 0.161 nan 8.210 nan 0.000 0.408 559 K N 0.578 120.882 120.400 -0.159 0.000 2.147 559 K HA -0.133 4.174 4.320 -0.021 0.000 0.205 559 K C 2.219 178.736 176.600 -0.138 0.000 1.049 559 K CA 1.880 58.089 56.287 -0.130 0.000 0.936 559 K CB -0.217 32.233 32.500 -0.083 0.000 0.722 559 K HN 0.461 nan 8.250 nan 0.000 0.446 560 S N 0.264 115.873 115.700 -0.152 0.000 2.458 560 S HA 0.065 4.522 4.470 -0.021 0.000 0.223 560 S C 1.863 176.376 174.600 -0.145 0.000 1.019 560 S CA 0.007 58.125 58.200 -0.137 0.000 0.937 560 S CB 0.145 63.263 63.200 -0.137 0.000 0.788 560 S HN 0.213 nan 8.310 nan 0.000 0.511 561 R N 0.611 121.003 120.500 -0.180 0.000 2.195 561 R HA 0.304 4.632 4.340 -0.021 0.000 0.197 561 R C -0.119 176.083 176.300 -0.163 0.000 0.990 561 R CA 0.428 56.440 56.100 -0.147 0.000 1.048 561 R CB 0.228 30.450 30.300 -0.131 0.000 0.997 561 R HN 0.374 nan 8.270 nan 0.000 0.502 562 E N 1.464 121.493 120.200 -0.285 0.000 2.227 562 E HA 0.242 4.580 4.350 -0.021 0.000 0.268 562 E C -0.734 175.715 176.600 -0.250 0.000 0.990 562 E CA -0.439 55.731 56.400 -0.383 0.000 0.856 562 E CB 1.385 30.514 29.700 -0.952 0.000 1.159 562 E HN -0.039 nan 8.360 nan 0.000 0.401 563 K N 1.481 121.774 120.400 -0.179 0.000 2.234 563 K HA 0.359 4.666 4.320 -0.021 0.000 0.282 563 K C 0.447 176.986 176.600 -0.103 0.000 1.039 563 K CA -0.123 56.094 56.287 -0.117 0.000 0.928 563 K CB 0.820 33.271 32.500 -0.081 0.000 1.039 563 K HN 0.287 nan 8.250 nan 0.000 0.470 564 L N 1.750 122.914 121.223 -0.099 0.000 3.259 564 L HA 0.087 4.414 4.340 -0.021 0.000 0.292 564 L C -0.141 176.667 176.870 -0.103 0.000 1.219 564 L CA -0.112 54.682 54.840 -0.076 0.000 1.035 564 L CB 1.238 43.262 42.059 -0.058 0.000 1.424 564 L HN 0.593 nan 8.230 nan 0.000 0.603 565 T N 1.793 116.270 114.554 -0.129 0.000 2.867 565 T HA 0.035 4.372 4.350 -0.021 0.000 0.297 565 T C 0.277 174.821 174.700 -0.261 0.000 0.989 565 T CA 0.218 62.222 62.100 -0.160 0.000 1.159 565 T CB 0.640 69.418 68.868 -0.150 0.000 0.928 565 T HN -0.054 nan 8.240 nan 0.000 0.538 566 M N 5.197 124.630 119.600 -0.278 0.000 2.923 566 M HA 0.167 4.635 4.480 -0.021 0.000 0.311 566 M C 0.166 176.038 176.300 -0.714 0.000 1.376 566 M CA -0.377 54.632 55.300 -0.485 0.000 1.468 566 M CB -0.538 31.921 32.600 -0.236 0.000 1.151 566 M HN 0.411 nan 8.290 nan 0.000 0.517 567 K N 2.443 122.325 120.400 -0.862 0.000 2.339 567 K HA 0.544 4.852 4.320 -0.021 0.000 0.264 567 K C -1.458 174.557 176.600 -0.975 0.000 0.986 567 K CA -0.387 55.470 56.287 -0.718 0.000 0.866 567 K CB 1.000 33.227 32.500 -0.455 0.000 1.103 567 K HN 0.194 nan 8.250 nan 0.000 0.441 568 F N 1.007 120.742 119.950 -0.359 0.000 2.495 568 F HA 0.286 4.801 4.527 -0.021 0.000 0.327 568 F C 0.883 176.519 175.800 -0.274 0.000 1.103 568 F CA -1.088 56.700 58.000 -0.354 0.000 0.949 568 F CB 1.466 40.296 39.000 -0.283 0.000 1.142 568 F HN 0.596 nan 8.300 nan 0.000 0.457 569 H N -0.665 118.469 119.070 0.108 0.000 2.562 569 H HA 0.006 4.549 4.556 -0.021 0.000 0.274 569 H C -0.151 175.221 175.328 0.073 0.000 1.038 569 H CA 0.395 56.481 56.048 0.063 0.000 1.161 569 H CB -0.005 29.774 29.762 0.029 0.000 1.318 569 H HN 0.394 nan 8.280 nan 0.000 0.617 570 D N -1.138 119.377 120.400 0.190 0.000 2.269 570 D HA 0.169 4.796 4.640 -0.021 0.000 0.244 570 D C 1.007 177.364 176.300 0.094 0.000 0.992 570 D CA -0.368 53.707 54.000 0.125 0.000 0.894 570 D CB 1.987 42.860 40.800 0.122 0.000 1.248 570 D HN 0.319 nan 8.370 nan 0.000 0.468 571 G N 1.250 110.086 108.800 0.062 0.000 2.762 571 G HA2 -0.079 3.869 3.960 -0.021 0.000 0.209 571 G HA3 -0.079 3.869 3.960 -0.021 0.000 0.209 571 G C 0.887 175.805 174.900 0.030 0.000 1.134 571 G CA -0.002 45.126 45.100 0.048 0.000 0.781 571 G HN 0.419 nan 8.290 nan 0.000 0.528 572 E N 0.324 120.536 120.200 0.020 0.000 2.502 572 E HA 0.055 4.392 4.350 -0.021 0.000 0.194 572 E C 0.509 177.101 176.600 -0.013 0.000 1.062 572 E CA -0.091 56.313 56.400 0.007 0.000 0.867 572 E CB 0.579 30.285 29.700 0.010 0.000 0.888 572 E HN 0.233 nan 8.360 nan 0.000 0.510 573 V N 2.158 122.048 119.914 -0.041 0.000 2.406 573 V HA 0.115 4.222 4.120 -0.021 0.000 0.272 573 V C -0.777 175.270 176.094 -0.079 0.000 1.043 573 V CA -0.698 61.529 62.300 -0.122 0.000 0.915 573 V CB 1.288 32.885 31.823 -0.377 0.000 0.988 573 V HN -0.118 nan 8.190 nan 0.000 0.466 574 D N 5.558 125.946 120.400 -0.020 0.000 2.339 574 D HA 0.475 5.103 4.640 -0.021 0.000 0.241 574 D C 0.873 177.273 176.300 0.168 0.000 1.183 574 D CA 0.428 54.458 54.000 0.050 0.000 0.859 574 D CB 1.787 42.599 40.800 0.020 0.000 1.067 574 D HN 0.680 nan 8.370 nan 0.000 0.484 575 A N 2.951 125.920 122.820 0.248 0.000 2.168 575 A HA -0.061 4.246 4.320 -0.021 0.000 0.215 575 A C 2.030 179.817 177.584 0.338 0.000 1.152 575 A CA 1.103 53.413 52.037 0.455 0.000 0.716 575 A CB -0.454 18.791 19.000 0.410 0.000 0.794 575 A HN 0.591 nan 8.150 nan 0.000 0.465 576 S N -1.695 114.118 115.700 0.187 0.000 2.453 576 S HA -0.173 4.284 4.470 -0.021 0.000 0.231 576 S C 1.768 176.400 174.600 0.054 0.000 1.005 576 S CA 1.009 59.274 58.200 0.108 0.000 0.949 576 S CB -0.795 62.451 63.200 0.077 0.000 0.774 576 S HN 0.645 nan 8.310 nan 0.000 0.510 577 Y N 1.294 121.504 120.300 -0.151 0.000 2.421 577 Y HA 0.087 4.624 4.550 -0.022 0.000 0.292 577 Y C 1.167 176.685 175.900 -0.637 0.000 1.136 577 Y CA 1.088 58.959 58.100 -0.380 0.000 1.255 577 Y CB -0.207 37.925 38.460 -0.547 0.000 0.991 577 Y HN 0.287 nan 8.280 nan 0.000 0.552 578 F N -2.010 117.714 119.950 -0.375 0.000 2.776 578 F HA 0.053 4.568 4.527 -0.021 0.000 0.300 578 F C 1.468 177.062 175.800 -0.345 0.000 1.116 578 F CA 0.112 57.681 58.000 -0.719 0.000 1.375 578 F CB -0.064 38.756 39.000 -0.300 0.000 1.109 578 F HN 0.029 nan 8.300 nan 0.000 0.585 579 C N 0.770 120.055 119.300 -0.026 0.000 2.760 579 C HA 0.298 4.745 4.460 -0.021 0.000 0.293 579 C C 0.406 175.409 174.990 0.021 0.000 1.383 579 C CA -0.602 58.442 59.018 0.043 0.000 1.771 579 C CB -2.021 25.751 27.740 0.053 0.000 2.353 579 C HN 0.296 nan 8.230 nan 0.000 0.578 580 K N -0.575 119.815 120.400 -0.016 0.000 2.532 580 K HA 0.617 4.925 4.320 -0.021 0.000 0.265 580 K C -1.233 175.365 176.600 -0.003 0.000 0.948 580 K CA -0.863 55.416 56.287 -0.013 0.000 0.842 580 K CB 1.035 33.518 32.500 -0.027 0.000 1.392 580 K HN -0.116 nan 8.250 nan 0.000 0.436 581 L N 3.409 124.627 121.223 -0.008 0.000 2.477 581 L HA 0.235 4.562 4.340 -0.021 0.000 0.272 581 L C -2.183 174.703 176.870 0.026 0.000 1.157 581 L CA -1.174 53.658 54.840 -0.013 0.000 0.889 581 L CB -0.064 41.983 42.059 -0.019 0.000 1.158 581 L HN 0.568 nan 8.230 nan 0.000 0.473 582 P HA -0.011 nan 4.420 nan 0.000 0.266 582 P C -0.024 177.407 177.300 0.220 0.000 1.193 582 P CA -0.026 63.169 63.100 0.157 0.000 0.770 582 P CB 0.604 32.483 31.700 0.298 0.000 0.836 583 E N 2.705 123.016 120.200 0.185 0.000 2.150 583 E HA -0.152 4.185 4.350 -0.021 0.000 0.193 583 E C 1.626 178.314 176.600 0.147 0.000 0.985 583 E CA 1.146 57.633 56.400 0.145 0.000 0.814 583 E CB -0.266 29.532 29.700 0.163 0.000 0.752 583 E HN 0.567 nan 8.360 nan 0.000 0.466 584 K N -0.011 120.437 120.400 0.080 0.000 2.585 584 K HA -0.073 4.234 4.320 -0.021 0.000 0.194 584 K C 1.131 177.594 176.600 -0.228 0.000 1.037 584 K CA 0.774 57.018 56.287 -0.071 0.000 0.964 584 K CB -0.317 32.067 32.500 -0.194 0.000 0.787 584 K HN 0.161 nan 8.250 nan 0.000 0.488 585 F N 0.501 120.492 119.950 0.067 0.000 2.682 585 F HA 0.297 4.812 4.527 -0.020 0.000 0.308 585 F C 2.292 178.117 175.800 0.042 0.000 1.093 585 F CA -0.612 57.429 58.000 0.067 0.000 1.244 585 F CB 0.462 39.531 39.000 0.116 0.000 1.052 585 F HN -0.132 nan 8.300 nan 0.000 0.573 586 R N -0.188 120.341 120.500 0.049 0.000 2.093 586 R HA 0.003 4.331 4.340 -0.021 0.000 0.224 586 R C 0.820 176.928 176.300 -0.320 0.000 1.101 586 R CA 1.157 57.111 56.100 -0.244 0.000 0.979 586 R CB -0.278 29.645 30.300 -0.628 0.000 0.877 586 R HN 0.256 nan 8.270 nan 0.000 0.441 587 F N 0.974 120.974 119.950 0.084 0.000 2.660 587 F HA 0.102 4.617 4.527 -0.020 0.000 0.297 587 F C 0.559 176.389 175.800 0.050 0.000 1.132 587 F CA -0.616 57.418 58.000 0.058 0.000 1.372 587 F CB 0.272 39.294 39.000 0.038 0.000 1.003 587 F HN -0.246 nan 8.300 nan 0.000 0.524 588 V N -1.754 118.243 119.914 0.138 0.000 2.607 588 V HA 0.351 4.458 4.120 -0.021 0.000 0.289 588 V C 0.166 176.284 176.094 0.039 0.000 1.053 588 V CA -1.427 60.915 62.300 0.070 0.000 0.996 588 V CB 1.139 32.934 31.823 -0.047 0.000 0.995 588 V HN 0.062 nan 8.190 nan 0.000 0.476 589 K N 2.941 123.348 120.400 0.012 0.000 2.276 589 K HA 0.439 4.746 4.320 -0.021 0.000 0.283 589 K C 0.700 177.296 176.600 -0.006 0.000 1.044 589 K CA -0.029 56.264 56.287 0.009 0.000 0.944 589 K CB 1.339 33.835 32.500 -0.006 0.000 1.012 589 K HN 0.868 nan 8.250 nan 0.000 0.472 590 I N -1.315 119.280 120.570 0.042 0.000 4.035 590 I HA 0.134 4.292 4.170 -0.021 0.000 0.321 590 I C -0.043 176.101 176.117 0.046 0.000 1.289 590 I CA -0.418 60.925 61.300 0.071 0.000 1.236 590 I CB 0.232 38.315 38.000 0.138 0.000 1.076 590 I HN 0.220 nan 8.210 nan 0.000 0.418 591 N N 3.064 121.781 118.700 0.029 0.000 2.509 591 N HA 0.384 5.111 4.740 -0.021 0.000 0.287 591 N C -0.815 174.696 175.510 0.001 0.000 1.121 591 N CA -0.252 52.809 53.050 0.018 0.000 0.977 591 N CB 1.575 40.074 38.487 0.020 0.000 1.167 591 N HN 0.209 nan 8.380 nan 0.000 0.476 592 R N 1.241 121.741 120.500 0.000 0.000 2.393 592 R HA 0.365 4.692 4.340 -0.021 0.000 0.315 592 R C -1.053 175.245 176.300 -0.003 0.000 0.952 592 R CA -0.509 55.587 56.100 -0.008 0.000 0.842 592 R CB 0.756 31.050 30.300 -0.009 0.000 1.163 592 R HN 0.531 nan 8.270 nan 0.000 0.450 593 K N 2.816 123.215 120.400 -0.003 0.000 2.619 593 K HA 0.298 4.606 4.320 -0.021 0.000 0.251 593 K C -1.200 175.395 176.600 -0.007 0.000 0.987 593 K CA -0.526 55.758 56.287 -0.005 0.000 0.844 593 K CB 1.783 34.282 32.500 -0.002 0.000 1.237 593 K HN 0.722 nan 8.250 nan 0.000 0.447 594 A N 3.066 125.875 122.820 -0.017 0.000 2.504 594 A HA -0.033 4.275 4.320 -0.021 0.000 0.280 594 A C 0.838 178.401 177.584 -0.035 0.000 1.125 594 A CA 0.672 52.688 52.037 -0.034 0.000 0.873 594 A CB -0.384 18.583 19.000 -0.054 0.000 0.997 594 A HN 0.845 nan 8.150 nan 0.000 0.542 595 S N 1.832 117.520 115.700 -0.019 0.000 2.345 595 S HA 0.031 4.489 4.470 -0.021 0.000 0.220 595 S C 0.919 175.497 174.600 -0.038 0.000 1.031 595 S CA 1.390 59.584 58.200 -0.011 0.000 0.996 595 S CB -0.287 62.924 63.200 0.017 0.000 0.882 595 S HN 0.731 nan 8.310 nan 0.000 0.445 596 I N 0.000 120.518 120.570 -0.087 0.000 2.984 596 I HA 0.000 4.157 4.170 -0.021 0.000 0.288 596 I CA 0.000 61.194 61.300 -0.177 0.000 1.566 596 I CB 0.000 37.919 38.000 -0.136 0.000 1.214 596 I HN 0.000 nan 8.210 nan 0.000 0.494