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 1o61_1_B DATA FIRST_RESID 12 DATA SEQUENCE GNELKYIEEV FKSXXXXXXG EFVNRFEQSV KDYSKSENAL ALNSATAALH DATA SEQUENCE LALRVAGVKQ DDIVLASSFT FIASVAPICY LKAKPVFIDC DETYNIDVDL DATA SEQUENCE LKLAIKECEK KPKALILTHL YGNAAKMDEI VEICKENDIV LIEDAAEALG DATA SEQUENCE SFYKNKALGT FGEFGVYSYN GNKIITTSGG GMLIGKNKEK IEKARFYSTQ DATA SEQUENCE ARENCLHYEH LDYGYNYRLS NVLGAIGVAQ MEVLEQRVLK KREIYEWYKE DATA SEQUENCE FLGEYFSFLD ELENSRSNRW LSTALINFDK NELNACQKDI NISQKNITLH DATA SEQUENCE PKISKLIEDL KNKQIETRPL WKAMHTQEVF KGAKAYLNGN SELFFQKGIC DATA SEQUENCE LPSGTAMSKD DVYEISKLIL KSIK 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.820 174.900 -0.133 0.000 0.946 12 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 13 N N 0.343 118.908 118.700 -0.227 0.000 2.270 13 N HA 0.054 4.794 4.740 -0.000 0.000 0.198 13 N C 1.569 176.773 175.510 -0.510 0.000 1.117 13 N CA 0.105 52.861 53.050 -0.491 0.000 0.845 13 N CB 0.849 38.774 38.487 -0.936 0.000 0.980 13 N HN 0.567 nan 8.380 nan 0.000 0.486 14 E N 1.219 121.273 120.200 -0.244 0.000 2.048 14 E HA -0.147 4.203 4.350 -0.000 0.000 0.202 14 E C 1.861 178.352 176.600 -0.181 0.000 1.021 14 E CA 1.132 57.434 56.400 -0.163 0.000 0.825 14 E CB -0.275 29.369 29.700 -0.092 0.000 0.756 14 E HN 0.278 nan 8.360 nan 0.000 0.454 15 L N 0.672 121.807 121.223 -0.148 0.000 2.083 15 L HA -0.211 4.128 4.340 -0.000 0.000 0.209 15 L C 2.556 179.346 176.870 -0.133 0.000 1.083 15 L CA 1.324 56.094 54.840 -0.116 0.000 0.752 15 L CB -0.484 41.532 42.059 -0.071 0.000 0.899 15 L HN 0.129 nan 8.230 nan 0.000 0.433 16 K N 0.178 120.467 120.400 -0.185 0.000 2.002 16 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 16 K C 2.209 178.763 176.600 -0.077 0.000 1.048 16 K CA 1.714 57.908 56.287 -0.153 0.000 0.930 16 K CB -0.353 31.999 32.500 -0.248 0.000 0.714 16 K HN 0.259 nan 8.250 nan 0.000 0.438 17 Y N 0.602 120.793 120.300 -0.182 0.000 2.224 17 Y HA -0.176 4.374 4.550 -0.000 0.000 0.289 17 Y C 2.320 177.844 175.900 -0.627 0.000 1.146 17 Y CA 0.480 58.332 58.100 -0.413 0.000 1.182 17 Y CB -0.036 38.105 38.460 -0.533 0.000 0.983 17 Y HN 0.065 nan 8.280 nan 0.000 0.524 18 I N 0.182 120.550 120.570 -0.337 0.000 2.252 18 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 18 I C 2.452 178.283 176.117 -0.478 0.000 1.102 18 I CA 1.398 62.400 61.300 -0.497 0.000 1.385 18 I CB -0.308 37.461 38.000 -0.385 0.000 1.064 18 I HN 0.297 nan 8.210 nan 0.000 0.414 19 E N 1.190 121.271 120.200 -0.198 0.000 2.077 19 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 19 E C 1.977 178.573 176.600 -0.007 0.000 0.989 19 E CA 1.303 57.682 56.400 -0.034 0.000 0.800 19 E CB 0.094 29.807 29.700 0.022 0.000 0.746 19 E HN 0.494 nan 8.360 nan 0.000 0.452 20 E N -0.113 120.080 120.200 -0.012 0.000 2.153 20 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 20 E C 2.196 178.840 176.600 0.072 0.000 0.988 20 E CA 1.092 57.545 56.400 0.089 0.000 0.811 20 E CB 0.095 29.932 29.700 0.228 0.000 0.746 20 E HN 0.162 nan 8.360 nan 0.000 0.466 21 V N 0.830 120.672 119.914 -0.119 0.000 2.343 21 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 21 V C 1.942 178.041 176.094 0.008 0.000 1.051 21 V CA 1.711 63.937 62.300 -0.124 0.000 1.036 21 V CB -0.506 31.055 31.823 -0.437 0.000 0.654 21 V HN 0.268 nan 8.190 nan 0.000 0.451 22 F N -0.078 119.882 119.950 0.016 0.000 2.259 22 F HA -0.087 4.440 4.527 0.000 0.000 0.298 22 F C 2.337 178.156 175.800 0.032 0.000 1.088 22 F CA 1.139 59.150 58.000 0.019 0.000 1.358 22 F CB -0.040 38.964 39.000 0.006 0.000 1.040 22 F HN 0.033 nan 8.300 nan 0.000 0.505 23 K N 1.437 121.967 120.400 0.217 0.000 2.525 23 K HA 0.121 4.440 4.320 -0.000 0.000 0.192 23 K C 0.741 177.415 176.600 0.122 0.000 1.029 23 K CA 0.700 57.074 56.287 0.144 0.000 1.029 23 K CB -0.443 32.127 32.500 0.116 0.000 0.814 23 K HN 0.316 nan 8.250 nan 0.000 0.503 32 E N -0.007 120.193 120.200 -0.001 0.000 2.065 32 E HA -0.186 4.163 4.350 -0.000 0.000 0.201 32 E C 1.502 177.949 176.600 -0.254 0.000 1.016 32 E CA 1.448 57.755 56.400 -0.155 0.000 0.818 32 E CB -0.143 29.404 29.700 -0.256 0.000 0.749 32 E HN 0.446 nan 8.360 nan 0.000 0.453 33 F N -0.108 119.804 119.950 -0.064 0.000 2.456 33 F HA -0.076 4.450 4.527 -0.000 0.000 0.298 33 F C 2.204 177.996 175.800 -0.014 0.000 1.104 33 F CA 0.342 58.291 58.000 -0.084 0.000 1.435 33 F CB -0.026 38.891 39.000 -0.139 0.000 1.078 33 F HN -0.042 nan 8.300 nan 0.000 0.546 34 V N 0.256 120.262 119.914 0.152 0.000 2.358 34 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 34 V C 2.064 178.248 176.094 0.150 0.000 1.047 34 V CA 1.754 64.152 62.300 0.162 0.000 1.035 34 V CB -0.571 31.325 31.823 0.122 0.000 0.658 34 V HN 0.345 nan 8.190 nan 0.000 0.452 35 N N 0.396 119.134 118.700 0.063 0.000 2.142 35 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 35 N C 1.985 177.502 175.510 0.013 0.000 1.023 35 N CA 1.202 54.267 53.050 0.025 0.000 0.852 35 N CB -0.316 38.160 38.487 -0.019 0.000 0.998 35 N HN 0.467 nan 8.380 nan 0.000 0.424 36 R N -0.284 120.202 120.500 -0.023 0.000 2.115 36 R HA -0.032 4.308 4.340 -0.000 0.000 0.230 36 R C 1.908 178.262 176.300 0.089 0.000 1.111 36 R CA 0.597 56.675 56.100 -0.036 0.000 0.976 36 R CB -0.303 29.890 30.300 -0.178 0.000 0.870 36 R HN 0.153 nan 8.270 nan 0.000 0.445 37 F N 2.208 122.141 119.950 -0.028 0.000 2.113 37 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 37 F C 1.791 177.590 175.800 -0.001 0.000 1.103 37 F CA 1.500 59.487 58.000 -0.021 0.000 1.248 37 F CB -0.184 38.792 39.000 -0.039 0.000 0.999 37 F HN -0.060 nan 8.300 nan 0.000 0.475 38 E N -0.538 119.642 120.200 -0.033 0.000 2.077 38 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 38 E C 2.094 178.653 176.600 -0.069 0.000 0.989 38 E CA 1.327 57.662 56.400 -0.108 0.000 0.800 38 E CB -0.282 29.411 29.700 -0.011 0.000 0.746 38 E HN 0.345 nan 8.360 nan 0.000 0.452 39 Q N 0.773 120.560 119.800 -0.023 0.000 2.084 39 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 39 Q C 2.139 178.140 176.000 0.003 0.000 0.978 39 Q CA 2.080 57.878 55.803 -0.009 0.000 0.844 39 Q CB -0.262 28.471 28.738 -0.008 0.000 0.898 39 Q HN 0.254 nan 8.270 nan 0.000 0.426 40 S N -1.504 114.198 115.700 0.004 0.000 2.382 40 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 40 S C 1.951 176.571 174.600 0.033 0.000 1.027 40 S CA 1.270 59.492 58.200 0.038 0.000 0.991 40 S CB -0.695 62.549 63.200 0.073 0.000 0.823 40 S HN 0.200 nan 8.310 nan 0.000 0.469 41 V N 2.065 121.946 119.914 -0.055 0.000 2.453 41 V HA -0.082 4.038 4.120 -0.000 0.000 0.247 41 V C 2.601 178.745 176.094 0.083 0.000 1.048 41 V CA 1.892 64.188 62.300 -0.006 0.000 1.049 41 V CB -0.649 31.126 31.823 -0.080 0.000 0.672 41 V HN 0.492 nan 8.190 nan 0.000 0.457 42 K N -0.102 120.324 120.400 0.043 0.000 2.097 42 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 42 K C 1.866 178.501 176.600 0.058 0.000 1.050 42 K CA 1.548 57.863 56.287 0.047 0.000 0.938 42 K CB -0.241 32.270 32.500 0.019 0.000 0.718 42 K HN 0.417 nan 8.250 nan 0.000 0.442 43 D N -0.066 120.375 120.400 0.068 0.000 2.144 43 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 43 D C 1.726 178.088 176.300 0.103 0.000 0.978 43 D CA 1.125 55.168 54.000 0.073 0.000 0.833 43 D CB -0.175 40.671 40.800 0.078 0.000 0.961 43 D HN 0.188 nan 8.370 nan 0.000 0.470 44 Y N 1.514 121.832 120.300 0.030 0.000 2.176 44 Y HA -0.171 4.379 4.550 -0.000 0.000 0.291 44 Y C 2.503 178.444 175.900 0.069 0.000 1.122 44 Y CA 1.967 60.098 58.100 0.051 0.000 1.128 44 Y CB -0.136 38.335 38.460 0.018 0.000 1.005 44 Y HN -0.027 nan 8.280 nan 0.000 0.509 45 S N -1.226 114.571 115.700 0.162 0.000 2.470 45 S HA 0.036 4.506 4.470 -0.000 0.000 0.225 45 S C 0.886 175.502 174.600 0.027 0.000 1.006 45 S CA 0.644 58.894 58.200 0.084 0.000 0.934 45 S CB -0.002 63.319 63.200 0.202 0.000 0.778 45 S HN 0.414 nan 8.310 nan 0.000 0.517 46 K N 0.414 120.830 120.400 0.027 0.000 3.512 46 K HA -0.119 4.201 4.320 -0.000 0.000 0.309 46 K C 0.175 176.770 176.600 -0.008 0.000 1.350 46 K CA 0.963 57.250 56.287 0.001 0.000 0.960 46 K CB -2.677 29.813 32.500 -0.017 0.000 1.290 46 K HN 0.578 nan 8.250 nan 0.000 0.454 47 S N 0.621 116.328 115.700 0.011 0.000 2.576 47 S HA 0.160 4.630 4.470 -0.000 0.000 0.276 47 S C 1.240 175.834 174.600 -0.010 0.000 1.339 47 S CA -0.106 58.090 58.200 -0.007 0.000 1.039 47 S CB 0.802 64.010 63.200 0.013 0.000 0.902 47 S HN 0.216 nan 8.310 nan 0.000 0.516 48 E N 2.103 122.287 120.200 -0.027 0.000 2.442 48 E HA 0.100 4.450 4.350 -0.000 0.000 0.195 48 E C -0.269 176.321 176.600 -0.017 0.000 1.030 48 E CA 0.266 56.651 56.400 -0.024 0.000 0.869 48 E CB 0.120 29.799 29.700 -0.035 0.000 0.857 48 E HN 0.507 nan 8.360 nan 0.000 0.505 49 N N 0.327 119.019 118.700 -0.014 0.000 2.336 49 N HA 0.475 5.215 4.740 -0.000 0.000 0.290 49 N C -1.413 174.105 175.510 0.013 0.000 1.058 49 N CA -0.282 52.768 53.050 -0.001 0.000 0.865 49 N CB 2.293 40.777 38.487 -0.004 0.000 1.581 49 N HN -0.067 nan 8.380 nan 0.000 0.480 50 A N 1.366 124.198 122.820 0.020 0.000 2.486 50 A HA 0.712 5.031 4.320 -0.000 0.000 0.300 50 A C -1.678 175.927 177.584 0.035 0.000 1.048 50 A CA -0.563 51.487 52.037 0.023 0.000 0.696 50 A CB 1.503 20.503 19.000 0.000 0.000 1.278 50 A HN 0.497 nan 8.150 nan 0.000 0.405 51 L N 2.057 123.310 121.223 0.050 0.000 2.441 51 L HA 0.784 5.124 4.340 -0.000 0.000 0.270 51 L C -0.011 176.914 176.870 0.091 0.000 0.973 51 L CA -0.167 54.718 54.840 0.075 0.000 0.842 51 L CB 1.451 43.565 42.059 0.092 0.000 1.239 51 L HN 1.078 nan 8.230 nan 0.000 0.406 52 A N 6.221 129.114 122.820 0.121 0.000 2.362 52 A HA 0.716 5.036 4.320 -0.000 0.000 0.276 52 A C -0.680 177.007 177.584 0.172 0.000 1.153 52 A CA -0.153 52.001 52.037 0.194 0.000 0.813 52 A CB -0.022 19.170 19.000 0.321 0.000 1.081 52 A HN 0.781 nan 8.150 nan 0.000 0.507 53 L N 1.572 122.893 121.223 0.163 0.000 2.230 53 L HA 0.405 4.745 4.340 -0.000 0.000 0.255 53 L C 1.128 178.063 176.870 0.108 0.000 1.039 53 L CA -0.849 54.063 54.840 0.121 0.000 0.846 53 L CB 1.451 43.542 42.059 0.052 0.000 1.419 53 L HN 0.817 nan 8.230 nan 0.000 0.435 54 N N -0.768 117.980 118.700 0.080 0.000 2.309 54 N HA -0.072 4.667 4.740 -0.000 0.000 0.182 54 N C -0.169 175.374 175.510 0.055 0.000 1.018 54 N CA 0.856 53.951 53.050 0.076 0.000 0.876 54 N CB 0.208 38.758 38.487 0.106 0.000 0.972 54 N HN 0.622 nan 8.380 nan 0.000 0.434 55 S N -2.225 113.476 115.700 0.002 0.000 2.611 55 S HA 0.591 5.061 4.470 -0.000 0.000 0.268 55 S C 0.252 174.843 174.600 -0.015 0.000 1.156 55 S CA -0.546 57.665 58.200 0.019 0.000 0.817 55 S CB 1.229 64.428 63.200 -0.002 0.000 1.122 55 S HN -0.020 nan 8.310 nan 0.000 0.466 56 A N 1.111 123.941 122.820 0.017 0.000 1.969 56 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 56 A C 1.984 179.519 177.584 -0.081 0.000 1.169 56 A CA 2.162 54.189 52.037 -0.016 0.000 0.635 56 A CB -1.653 17.346 19.000 -0.002 0.000 0.810 56 A HN 0.907 nan 8.150 nan 0.000 0.445 57 T N 0.373 114.875 114.554 -0.086 0.000 2.746 57 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 57 T C 2.232 176.843 174.700 -0.148 0.000 1.039 57 T CA 1.616 63.650 62.100 -0.109 0.000 1.142 57 T CB -0.423 68.407 68.868 -0.062 0.000 0.866 57 T HN 0.593 nan 8.240 nan 0.000 0.444 58 A N 1.397 124.038 122.820 -0.298 0.000 1.902 58 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 58 A C 2.640 179.977 177.584 -0.412 0.000 1.181 58 A CA 1.871 53.480 52.037 -0.713 0.000 0.623 58 A CB -1.095 17.173 19.000 -1.220 0.000 0.818 58 A HN 0.509 nan 8.150 nan 0.000 0.443 59 A N -0.241 122.440 122.820 -0.232 0.000 1.877 59 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 59 A C 2.174 179.675 177.584 -0.139 0.000 1.186 59 A CA 1.537 53.492 52.037 -0.136 0.000 0.620 59 A CB -0.617 18.338 19.000 -0.075 0.000 0.822 59 A HN 0.474 nan 8.150 nan 0.000 0.443 60 L N -1.668 119.476 121.223 -0.131 0.000 2.083 60 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 60 L C 2.612 179.425 176.870 -0.096 0.000 1.083 60 L CA 1.699 56.458 54.840 -0.135 0.000 0.752 60 L CB -0.703 41.270 42.059 -0.143 0.000 0.899 60 L HN 0.661 nan 8.230 nan 0.000 0.433 61 H N 0.281 119.239 119.070 -0.185 0.000 2.321 61 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 61 H C 2.387 177.616 175.328 -0.165 0.000 1.087 61 H CA 1.404 57.374 56.048 -0.130 0.000 1.319 61 H CB 0.218 29.952 29.762 -0.046 0.000 1.379 61 H HN 0.232 nan 8.280 nan 0.000 0.501 62 L N 0.195 121.310 121.223 -0.180 0.000 2.093 62 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 62 L C 3.058 179.780 176.870 -0.246 0.000 1.085 62 L CA 0.779 55.496 54.840 -0.204 0.000 0.755 62 L CB -0.533 41.480 42.059 -0.076 0.000 0.904 62 L HN 0.378 nan 8.230 nan 0.000 0.435 63 A N 0.381 122.985 122.820 -0.359 0.000 1.883 63 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 63 A C 2.258 179.505 177.584 -0.562 0.000 1.186 63 A CA 1.518 53.096 52.037 -0.765 0.000 0.624 63 A CB -0.746 17.861 19.000 -0.655 0.000 0.822 63 A HN 0.344 nan 8.150 nan 0.000 0.444 64 L N -1.271 119.786 121.223 -0.277 0.000 2.046 64 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 64 L C 2.838 179.650 176.870 -0.097 0.000 1.077 64 L CA 1.845 56.596 54.840 -0.149 0.000 0.747 64 L CB -0.431 41.585 42.059 -0.071 0.000 0.896 64 L HN 0.485 nan 8.230 nan 0.000 0.432 65 R N -0.127 120.317 120.500 -0.093 0.000 2.066 65 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 65 R C 2.164 178.458 176.300 -0.010 0.000 1.131 65 R CA 1.423 57.483 56.100 -0.066 0.000 0.955 65 R CB -0.166 30.029 30.300 -0.176 0.000 0.851 65 R HN 0.121 nan 8.270 nan 0.000 0.432 66 V N 1.086 120.993 119.914 -0.011 0.000 2.626 66 V HA -0.136 3.984 4.120 -0.000 0.000 0.252 66 V C 2.241 178.386 176.094 0.085 0.000 1.067 66 V CA 1.642 64.000 62.300 0.097 0.000 1.081 66 V CB -0.380 31.506 31.823 0.105 0.000 0.686 66 V HN 0.527 nan 8.190 nan 0.000 0.468 67 A N -0.381 122.433 122.820 -0.010 0.000 2.168 67 A HA 0.289 4.609 4.320 -0.000 0.000 0.215 67 A C 2.024 179.649 177.584 0.068 0.000 1.152 67 A CA 1.257 53.345 52.037 0.085 0.000 0.716 67 A CB -0.484 18.537 19.000 0.035 0.000 0.794 67 A HN 1.216 nan 8.150 nan 0.000 0.465 68 G N -1.982 106.847 108.800 0.048 0.000 2.144 68 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 68 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 68 G C 0.110 175.029 174.900 0.031 0.000 0.988 68 G CA -0.030 45.098 45.100 0.047 0.000 0.659 68 G HN 0.743 nan 8.290 nan 0.000 0.522 69 V N 1.914 121.837 119.914 0.016 0.000 2.585 69 V HA 0.438 4.558 4.120 -0.000 0.000 0.296 69 V C 0.499 176.609 176.094 0.027 0.000 1.035 69 V CA 0.177 62.483 62.300 0.011 0.000 1.084 69 V CB 1.252 33.071 31.823 -0.007 0.000 0.953 69 V HN 0.303 nan 8.190 nan 0.000 0.483 70 K N 3.111 123.527 120.400 0.027 0.000 2.346 70 K HA 0.413 4.733 4.320 -0.000 0.000 0.238 70 K C -0.361 176.260 176.600 0.035 0.000 1.039 70 K CA -1.073 55.238 56.287 0.039 0.000 0.861 70 K CB 1.235 33.757 32.500 0.037 0.000 1.278 70 K HN 0.698 nan 8.250 nan 0.000 0.460 71 Q N 1.171 120.997 119.800 0.044 0.000 2.283 71 Q HA -0.109 4.231 4.340 -0.000 0.000 0.301 71 Q C -0.706 175.310 176.000 0.025 0.000 1.063 71 Q CA 1.115 56.941 55.803 0.038 0.000 0.952 71 Q CB 0.118 28.882 28.738 0.043 0.000 1.166 71 Q HN 0.526 nan 8.270 nan 0.000 0.381 72 D N 1.404 121.816 120.400 0.019 0.000 2.911 72 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 72 D C -0.921 175.380 176.300 0.003 0.000 1.041 72 D CA 1.237 55.244 54.000 0.012 0.000 1.013 72 D CB -0.692 40.117 40.800 0.015 0.000 1.093 72 D HN 0.629 nan 8.370 nan 0.000 0.431 73 D N 0.049 120.449 120.400 0.000 0.000 2.357 73 D HA 0.331 4.971 4.640 -0.000 0.000 0.242 73 D C 1.037 177.321 176.300 -0.027 0.000 1.153 73 D CA 0.005 54.000 54.000 -0.009 0.000 0.918 73 D CB 0.680 41.476 40.800 -0.007 0.000 1.181 73 D HN 0.176 nan 8.370 nan 0.000 0.435 74 I N 1.045 121.594 120.570 -0.036 0.000 2.353 74 I HA 0.209 4.379 4.170 -0.000 0.000 0.293 74 I C -0.362 175.706 176.117 -0.082 0.000 0.992 74 I CA -0.687 60.577 61.300 -0.060 0.000 1.268 74 I CB 1.431 39.401 38.000 -0.050 0.000 1.387 74 I HN -0.138 nan 8.210 nan 0.000 0.478 75 V N 7.259 127.097 119.914 -0.127 0.000 2.483 75 V HA 0.386 4.506 4.120 -0.000 0.000 0.297 75 V C 0.069 176.031 176.094 -0.220 0.000 1.027 75 V CA -0.637 61.572 62.300 -0.151 0.000 0.855 75 V CB 1.824 33.554 31.823 -0.155 0.000 0.995 75 V HN 0.495 nan 8.190 nan 0.000 0.424 76 L N 4.078 125.190 121.223 -0.185 0.000 2.395 76 L HA 0.835 5.175 4.340 -0.000 0.000 0.269 76 L C 0.416 177.145 176.870 -0.235 0.000 1.133 76 L CA 0.077 54.793 54.840 -0.207 0.000 0.812 76 L CB 1.204 43.179 42.059 -0.141 0.000 1.125 76 L HN 0.810 nan 8.230 nan 0.000 0.452 77 A N 1.372 124.029 122.820 -0.270 0.000 2.612 77 A HA 0.617 4.937 4.320 -0.000 0.000 0.293 77 A C -0.759 176.796 177.584 -0.047 0.000 1.075 77 A CA -0.557 51.356 52.037 -0.206 0.000 0.680 77 A CB 1.428 20.238 19.000 -0.318 0.000 1.279 77 A HN 0.541 nan 8.150 nan 0.000 0.411 78 S N 0.409 116.109 115.700 0.000 0.000 2.562 78 S HA 0.279 4.749 4.470 -0.000 0.000 0.281 78 S C 1.329 176.057 174.600 0.214 0.000 1.333 78 S CA 0.343 58.591 58.200 0.080 0.000 1.052 78 S CB 1.472 64.679 63.200 0.012 0.000 0.884 78 S HN 0.940 nan 8.310 nan 0.000 0.506 79 S N 1.657 117.515 115.700 0.263 0.000 2.421 79 S HA 0.109 4.579 4.470 -0.000 0.000 0.224 79 S C 0.397 175.138 174.600 0.235 0.000 1.035 79 S CA 0.078 58.427 58.200 0.247 0.000 0.953 79 S CB -0.118 63.264 63.200 0.304 0.000 0.810 79 S HN 0.603 nan 8.310 nan 0.000 0.497 80 F N 3.027 123.036 119.950 0.098 0.000 2.509 80 F HA 0.555 5.082 4.527 -0.000 0.000 0.350 80 F C 0.246 176.046 175.800 -0.001 0.000 1.220 80 F CA 0.025 58.089 58.000 0.106 0.000 1.151 80 F CB -0.142 38.973 39.000 0.191 0.000 1.379 80 F HN 0.098 nan 8.300 nan 0.000 0.610 81 T N 5.114 119.633 114.554 -0.057 0.000 2.654 81 T HA 0.309 4.659 4.350 -0.000 0.000 0.303 81 T C -1.852 172.501 174.700 -0.578 0.000 1.656 81 T CA -0.560 61.267 62.100 -0.455 0.000 0.971 81 T CB 0.256 68.959 68.868 -0.276 0.000 1.811 81 T HN 0.112 nan 8.240 nan 0.000 0.483 82 F N 2.224 121.518 119.950 -1.093 0.000 2.399 82 F HA 0.561 5.088 4.527 -0.000 0.000 0.334 82 F C 1.243 176.804 175.800 -0.398 0.000 1.097 82 F CA -1.721 55.663 58.000 -1.027 0.000 1.076 82 F CB 0.451 38.595 39.000 -1.426 0.000 1.162 82 F HN 0.648 nan 8.300 nan 0.000 0.495 83 I N 4.658 125.019 120.570 -0.348 0.000 2.423 83 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 83 I C 1.960 177.738 176.117 -0.565 0.000 1.151 83 I CA 1.657 62.762 61.300 -0.325 0.000 1.421 83 I CB -0.069 37.847 38.000 -0.139 0.000 1.079 83 I HN 0.795 nan 8.210 nan 0.000 0.431 84 A N -0.455 121.657 122.820 -1.179 0.000 2.076 84 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 84 A C 2.321 179.635 177.584 -0.449 0.000 1.160 84 A CA 2.060 53.621 52.037 -0.793 0.000 0.653 84 A CB -0.621 17.836 19.000 -0.905 0.000 0.801 84 A HN 0.510 nan 8.150 nan 0.000 0.455 85 S N -1.013 114.445 115.700 -0.404 0.000 2.461 85 S HA -0.004 4.466 4.470 -0.000 0.000 0.228 85 S C 1.568 176.033 174.600 -0.224 0.000 1.005 85 S CA 1.251 59.292 58.200 -0.264 0.000 0.942 85 S CB 0.011 63.069 63.200 -0.237 0.000 0.776 85 S HN 0.883 nan 8.310 nan 0.000 0.514 86 V N -2.005 117.791 119.914 -0.197 0.000 3.604 86 V HA 0.529 4.649 4.120 -0.000 0.000 0.277 86 V C 1.948 177.944 176.094 -0.165 0.000 1.399 86 V CA 0.388 62.608 62.300 -0.132 0.000 1.034 86 V CB -0.590 31.239 31.823 0.010 0.000 0.824 86 V HN 0.264 nan 8.190 nan 0.000 0.439 87 A N 1.548 124.207 122.820 -0.268 0.000 1.948 87 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 87 A C 0.531 177.492 177.584 -1.038 0.000 1.177 87 A CA 2.440 54.193 52.037 -0.474 0.000 0.636 87 A CB -1.858 16.873 19.000 -0.449 0.000 0.815 87 A HN 0.594 nan 8.150 nan 0.000 0.449 88 P HA -0.139 nan 4.420 nan 0.000 0.219 88 P C 1.265 178.271 177.300 -0.490 0.000 1.146 88 P CA 0.872 63.387 63.100 -0.975 0.000 0.808 88 P CB -0.121 31.315 31.700 -0.440 0.000 0.779 89 I N -1.306 119.069 120.570 -0.325 0.000 2.226 89 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 89 I C 2.074 178.131 176.117 -0.100 0.000 1.100 89 I CA 1.396 62.598 61.300 -0.164 0.000 1.374 89 I CB -0.782 37.132 38.000 -0.143 0.000 1.057 89 I HN 0.064 nan 8.210 nan 0.000 0.413 90 C N -0.089 119.141 119.300 -0.118 0.000 2.440 90 C HA -0.170 4.290 4.460 -0.000 0.000 0.278 90 C C 2.686 177.724 174.990 0.079 0.000 1.295 90 C CA 0.409 59.426 59.018 -0.002 0.000 1.738 90 C CB -1.257 26.490 27.740 0.011 0.000 1.987 90 C HN 0.467 nan 8.230 nan 0.000 0.492 91 Y N 0.741 120.983 120.300 -0.095 0.000 2.207 91 Y HA -0.138 4.412 4.550 0.000 0.000 0.287 91 Y C 2.221 178.106 175.900 -0.026 0.000 1.156 91 Y CA 0.535 58.558 58.100 -0.127 0.000 1.182 91 Y CB -0.331 37.887 38.460 -0.404 0.000 0.979 91 Y HN 0.281 nan 8.280 nan 0.000 0.521 92 L N 0.061 121.368 121.223 0.141 0.000 2.592 92 L HA 0.022 4.362 4.340 -0.000 0.000 0.227 92 L C 0.480 177.401 176.870 0.085 0.000 1.127 92 L CA 0.363 55.282 54.840 0.133 0.000 0.884 92 L CB -0.227 41.899 42.059 0.111 0.000 1.065 92 L HN 0.163 nan 8.230 nan 0.000 0.457 93 K N -0.324 120.118 120.400 0.071 0.000 3.069 93 K HA -0.193 4.127 4.320 -0.000 0.000 0.267 93 K C 0.361 176.981 176.600 0.035 0.000 1.082 93 K CA 0.391 56.710 56.287 0.053 0.000 0.782 93 K CB -1.572 30.960 32.500 0.054 0.000 1.230 93 K HN 0.403 nan 8.250 nan 0.000 0.488 94 A N 0.953 123.784 122.820 0.018 0.000 2.246 94 A HA 0.532 4.852 4.320 -0.000 0.000 0.291 94 A C 0.051 177.629 177.584 -0.011 0.000 1.103 94 A CA -0.332 51.703 52.037 -0.004 0.000 0.844 94 A CB 0.554 19.538 19.000 -0.027 0.000 1.136 94 A HN 0.089 nan 8.150 nan 0.000 0.500 95 K N 1.547 121.927 120.400 -0.033 0.000 2.265 95 K HA 0.446 4.766 4.320 -0.000 0.000 0.267 95 K C -2.854 173.672 176.600 -0.123 0.000 0.994 95 K CA -2.066 54.197 56.287 -0.041 0.000 0.860 95 K CB 1.593 34.079 32.500 -0.023 0.000 1.099 95 K HN 0.485 nan 8.250 nan 0.000 0.448 96 P HA 0.305 nan 4.420 nan 0.000 0.286 96 P C -0.646 176.353 177.300 -0.501 0.000 1.261 96 P CA -0.647 62.163 63.100 -0.482 0.000 0.821 96 P CB 1.390 32.641 31.700 -0.748 0.000 1.013 97 V N 3.936 123.503 119.914 -0.578 0.000 2.447 97 V HA 0.316 4.435 4.120 -0.000 0.000 0.292 97 V C -0.246 175.598 176.094 -0.417 0.000 1.021 97 V CA -0.381 61.731 62.300 -0.313 0.000 0.850 97 V CB 0.691 32.455 31.823 -0.098 0.000 1.005 97 V HN 0.371 nan 8.190 nan 0.000 0.426 98 F N 4.995 124.917 119.950 -0.046 0.000 2.385 98 F HA 0.646 5.173 4.527 -0.000 0.000 0.336 98 F C 0.340 176.158 175.800 0.029 0.000 1.100 98 F CA -0.525 57.447 58.000 -0.047 0.000 1.116 98 F CB 1.207 40.159 39.000 -0.080 0.000 1.166 98 F HN 0.236 nan 8.300 nan 0.000 0.511 99 I N 1.849 122.538 120.570 0.199 0.000 2.465 99 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 99 I C -0.261 175.933 176.117 0.128 0.000 1.014 99 I CA -0.936 60.446 61.300 0.138 0.000 1.093 99 I CB 1.529 39.566 38.000 0.061 0.000 1.267 99 I HN 0.489 nan 8.210 nan 0.000 0.431 100 D N 3.756 124.205 120.400 0.081 0.000 2.369 100 D HA 0.186 4.826 4.640 -0.000 0.000 0.241 100 D C -0.355 176.019 176.300 0.124 0.000 1.271 100 D CA -0.094 53.948 54.000 0.070 0.000 0.942 100 D CB 1.360 42.150 40.800 -0.016 0.000 1.129 100 D HN 0.677 nan 8.370 nan 0.000 0.476 101 C N 0.087 119.486 119.300 0.165 0.000 2.423 101 C HA 0.808 5.268 4.460 -0.000 0.000 0.378 101 C C -0.007 175.121 174.990 0.231 0.000 1.244 101 C CA -0.664 58.507 59.018 0.255 0.000 1.978 101 C CB 1.011 29.036 27.740 0.476 0.000 2.252 101 C HN 0.685 nan 8.230 nan 0.000 0.526 102 D N -0.625 119.949 120.400 0.291 0.000 2.624 102 D HA 0.241 4.881 4.640 -0.000 0.000 0.257 102 D C 0.999 177.546 176.300 0.412 0.000 1.167 102 D CA -0.336 53.826 54.000 0.269 0.000 1.086 102 D CB -0.020 40.892 40.800 0.186 0.000 1.210 102 D HN 0.738 nan 8.370 nan 0.000 0.631 103 E N -0.604 119.792 120.200 0.327 0.000 2.463 103 E HA -0.155 4.195 4.350 -0.000 0.000 0.201 103 E C 1.028 177.707 176.600 0.133 0.000 1.045 103 E CA 1.364 57.957 56.400 0.322 0.000 0.872 103 E CB -0.812 29.031 29.700 0.238 0.000 0.797 103 E HN 0.573 nan 8.360 nan 0.000 0.538 104 T N -4.067 110.578 114.554 0.151 0.000 3.086 104 T HA 0.071 4.421 4.350 -0.000 0.000 0.250 104 T C 0.753 175.527 174.700 0.123 0.000 1.074 104 T CA 0.086 62.204 62.100 0.031 0.000 0.988 104 T CB -0.705 68.222 68.868 0.098 0.000 0.988 104 T HN 0.410 nan 8.240 nan 0.000 0.530 105 Y N -0.252 120.227 120.300 0.299 0.000 4.928 105 Y HA -0.239 4.311 4.550 -0.000 0.000 0.272 105 Y C 0.272 176.409 175.900 0.394 0.000 0.889 105 Y CA 0.013 58.380 58.100 0.445 0.000 1.783 105 Y CB -1.769 36.876 38.460 0.309 0.000 1.218 105 Y HN 0.364 nan 8.280 nan 0.000 0.500 106 N N 1.106 120.048 118.700 0.403 0.000 2.518 106 N HA 0.450 5.190 4.740 -0.000 0.000 0.284 106 N C -0.032 175.599 175.510 0.200 0.000 1.230 106 N CA -0.726 52.471 53.050 0.245 0.000 0.941 106 N CB 0.973 39.548 38.487 0.147 0.000 1.219 106 N HN 0.050 nan 8.380 nan 0.000 0.560 107 I N 0.819 121.457 120.570 0.113 0.000 2.996 107 I HA -0.215 3.955 4.170 -0.000 0.000 0.310 107 I C 0.705 176.868 176.117 0.076 0.000 1.225 107 I CA 0.631 61.980 61.300 0.082 0.000 1.442 107 I CB -0.167 37.842 38.000 0.015 0.000 1.334 107 I HN 0.460 nan 8.210 nan 0.000 0.550 108 D N 5.452 125.900 120.400 0.080 0.000 2.348 108 D HA 0.126 4.766 4.640 -0.000 0.000 0.253 108 D C 0.999 177.316 176.300 0.027 0.000 1.161 108 D CA -0.421 53.619 54.000 0.066 0.000 0.876 108 D CB 1.305 42.146 40.800 0.069 0.000 1.160 108 D HN 0.283 nan 8.370 nan 0.000 0.459 109 V N 3.823 123.751 119.914 0.023 0.000 2.287 109 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 109 V C 1.627 177.713 176.094 -0.013 0.000 1.053 109 V CA 1.810 64.110 62.300 0.000 0.000 1.027 109 V CB -0.444 31.384 31.823 0.009 0.000 0.646 109 V HN 0.707 nan 8.190 nan 0.000 0.447 110 D N -0.068 120.330 120.400 -0.002 0.000 2.144 110 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 110 D C 2.157 178.434 176.300 -0.038 0.000 0.978 110 D CA 1.111 55.103 54.000 -0.014 0.000 0.833 110 D CB -0.111 40.691 40.800 0.004 0.000 0.961 110 D HN 0.361 nan 8.370 nan 0.000 0.470 111 L N 0.324 121.531 121.223 -0.027 0.000 2.141 111 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 111 L C 2.413 179.195 176.870 -0.148 0.000 1.094 111 L CA 0.264 55.072 54.840 -0.053 0.000 0.763 111 L CB -0.270 41.799 42.059 0.017 0.000 0.908 111 L HN 0.062 nan 8.230 nan 0.000 0.437 112 L N 0.231 121.393 121.223 -0.102 0.000 2.017 112 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 112 L C 2.485 179.260 176.870 -0.158 0.000 1.073 112 L CA 1.854 56.618 54.840 -0.126 0.000 0.745 112 L CB -0.493 41.520 42.059 -0.077 0.000 0.894 112 L HN 0.082 nan 8.230 nan 0.000 0.432 113 K N -0.893 119.435 120.400 -0.120 0.000 2.057 113 K HA -0.194 4.125 4.320 -0.000 0.000 0.207 113 K C 2.038 178.543 176.600 -0.158 0.000 1.049 113 K CA 1.601 57.821 56.287 -0.111 0.000 0.931 113 K CB -0.526 31.932 32.500 -0.069 0.000 0.714 113 K HN 0.242 nan 8.250 nan 0.000 0.440 114 L N 1.253 122.358 121.223 -0.196 0.000 2.012 114 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 114 L C 2.229 178.817 176.870 -0.469 0.000 1.073 114 L CA 1.910 56.599 54.840 -0.251 0.000 0.748 114 L CB -0.745 41.192 42.059 -0.203 0.000 0.891 114 L HN 0.151 nan 8.230 nan 0.000 0.431 115 A N -0.320 122.041 122.820 -0.766 0.000 1.908 115 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 115 A C 2.280 179.652 177.584 -0.354 0.000 1.181 115 A CA 2.201 53.685 52.037 -0.922 0.000 0.627 115 A CB -0.918 17.643 19.000 -0.730 0.000 0.818 115 A HN 0.528 nan 8.150 nan 0.000 0.445 116 I N -0.568 119.856 120.570 -0.243 0.000 2.286 116 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 116 I C 2.538 178.594 176.117 -0.101 0.000 1.115 116 I CA 1.809 63.028 61.300 -0.136 0.000 1.392 116 I CB -0.239 37.697 38.000 -0.107 0.000 1.065 116 I HN 0.407 nan 8.210 nan 0.000 0.418 117 K N 1.297 121.630 120.400 -0.111 0.000 2.097 117 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 117 K C 1.824 178.400 176.600 -0.041 0.000 1.049 117 K CA 1.572 57.819 56.287 -0.066 0.000 0.933 117 K CB 0.024 32.487 32.500 -0.061 0.000 0.717 117 K HN 0.326 nan 8.250 nan 0.000 0.442 118 E N -0.007 120.166 120.200 -0.044 0.000 2.371 118 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 118 E C 0.004 176.624 176.600 0.035 0.000 1.012 118 E CA -0.271 56.144 56.400 0.025 0.000 0.860 118 E CB 0.174 29.945 29.700 0.119 0.000 0.811 118 E HN 0.257 nan 8.360 nan 0.000 0.502 119 C N 2.252 121.555 119.300 0.004 0.000 2.523 119 C HA -0.026 4.434 4.460 -0.000 0.000 0.406 119 C C 2.011 177.006 174.990 0.009 0.000 1.449 119 C CA 0.744 59.767 59.018 0.010 0.000 1.588 119 C CB 0.040 27.769 27.740 -0.018 0.000 2.514 119 C HN 0.583 nan 8.230 nan 0.000 0.606 120 E N 3.414 123.623 120.200 0.015 0.000 2.118 120 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 120 E C 0.756 177.358 176.600 0.003 0.000 0.992 120 E CA 1.839 58.245 56.400 0.011 0.000 0.804 120 E CB -0.077 29.630 29.700 0.012 0.000 0.741 120 E HN 0.895 nan 8.360 nan 0.000 0.458 121 K N -0.997 119.402 120.400 -0.001 0.000 2.477 121 K HA 0.471 4.791 4.320 -0.000 0.000 0.255 121 K C -0.562 176.031 176.600 -0.012 0.000 0.952 121 K CA -0.910 55.374 56.287 -0.005 0.000 0.826 121 K CB 2.159 34.657 32.500 -0.003 0.000 1.331 121 K HN -0.007 nan 8.250 nan 0.000 0.437 122 K N 3.191 123.584 120.400 -0.013 0.000 2.491 122 K HA 0.050 4.370 4.320 -0.000 0.000 0.279 122 K C -1.878 174.708 176.600 -0.023 0.000 1.026 122 K CA -0.872 55.404 56.287 -0.019 0.000 1.070 122 K CB 0.218 32.710 32.500 -0.015 0.000 0.887 122 K HN 0.479 nan 8.250 nan 0.000 0.481 123 P HA 0.041 nan 4.420 nan 0.000 0.271 123 P C -0.292 176.988 177.300 -0.034 0.000 1.216 123 P CA -0.315 62.759 63.100 -0.043 0.000 0.776 123 P CB 1.011 32.675 31.700 -0.060 0.000 0.881 124 K N 1.071 121.452 120.400 -0.032 0.000 2.116 124 K HA 0.193 4.513 4.320 -0.000 0.000 0.203 124 K C 1.042 177.632 176.600 -0.017 0.000 1.052 124 K CA 0.898 57.174 56.287 -0.018 0.000 0.952 124 K CB -0.138 32.354 32.500 -0.013 0.000 0.729 124 K HN 0.663 nan 8.250 nan 0.000 0.446 125 A N 0.341 123.139 122.820 -0.037 0.000 2.588 125 A HA 0.626 4.946 4.320 -0.000 0.000 0.290 125 A C -1.925 175.620 177.584 -0.066 0.000 1.136 125 A CA -0.759 51.257 52.037 -0.035 0.000 0.681 125 A CB 1.197 20.181 19.000 -0.025 0.000 1.282 125 A HN 0.064 nan 8.150 nan 0.000 0.421 126 L N 0.585 121.771 121.223 -0.062 0.000 2.406 126 L HA 0.717 5.057 4.340 -0.000 0.000 0.272 126 L C -1.495 175.319 176.870 -0.093 0.000 0.980 126 L CA -0.207 54.581 54.840 -0.088 0.000 0.831 126 L CB 1.235 43.246 42.059 -0.080 0.000 1.253 126 L HN 0.563 nan 8.230 nan 0.000 0.406 127 I N 6.063 126.560 120.570 -0.123 0.000 2.291 127 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 127 I C -0.779 175.251 176.117 -0.145 0.000 1.050 127 I CA -0.551 60.671 61.300 -0.130 0.000 1.245 127 I CB 1.375 39.285 38.000 -0.149 0.000 1.405 127 I HN 0.497 nan 8.210 nan 0.000 0.478 128 L N 7.384 128.506 121.223 -0.168 0.000 2.265 128 L HA 0.450 4.790 4.340 -0.000 0.000 0.289 128 L C -0.006 176.662 176.870 -0.336 0.000 1.033 128 L CA 0.352 55.052 54.840 -0.233 0.000 0.814 128 L CB 1.370 43.274 42.059 -0.258 0.000 1.203 128 L HN 0.413 nan 8.230 nan 0.000 0.423 129 T N 4.233 118.618 114.554 -0.282 0.000 2.845 129 T HA 0.348 4.698 4.350 -0.000 0.000 0.288 129 T C -0.369 174.137 174.700 -0.322 0.000 0.980 129 T CA -0.138 61.794 62.100 -0.279 0.000 1.071 129 T CB 0.212 68.953 68.868 -0.211 0.000 0.941 129 T HN 0.392 nan 8.240 nan 0.000 0.487 130 H N 3.243 122.272 119.070 -0.068 0.000 2.680 130 H HA 0.268 4.824 4.556 -0.000 0.000 0.260 130 H C -0.206 175.104 175.328 -0.030 0.000 1.328 130 H CA -0.721 55.310 56.048 -0.029 0.000 1.269 130 H CB 0.290 30.039 29.762 -0.022 0.000 1.446 130 H HN 0.282 nan 8.280 nan 0.000 0.527 131 L N 3.136 124.387 121.223 0.048 0.000 2.499 131 L HA -0.058 4.282 4.340 -0.000 0.000 0.273 131 L C 0.213 177.165 176.870 0.137 0.000 1.195 131 L CA 0.554 55.349 54.840 -0.074 0.000 0.882 131 L CB -0.334 41.617 42.059 -0.180 0.000 1.133 131 L HN 0.613 nan 8.230 nan 0.000 0.483 132 Y N 3.286 123.694 120.300 0.180 0.000 4.236 132 Y HA -0.283 4.267 4.550 -0.000 0.000 0.220 132 Y C 1.616 177.626 175.900 0.183 0.000 1.115 132 Y CA 0.883 59.109 58.100 0.210 0.000 1.811 132 Y CB -1.757 36.843 38.460 0.233 0.000 1.581 132 Y HN 0.947 nan 8.280 nan 0.000 0.643 133 G N -1.340 107.599 108.800 0.232 0.000 2.217 133 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.246 133 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.246 133 G C 0.045 175.023 174.900 0.130 0.000 0.990 133 G CA 0.002 45.203 45.100 0.169 0.000 0.627 133 G HN 0.387 nan 8.290 nan 0.000 0.522 134 N N 1.506 120.305 118.700 0.165 0.000 2.492 134 N HA 0.537 5.277 4.740 -0.000 0.000 0.262 134 N C 0.570 176.154 175.510 0.123 0.000 1.202 134 N CA 0.768 53.884 53.050 0.111 0.000 0.926 134 N CB 1.164 39.709 38.487 0.097 0.000 1.078 134 N HN 0.815 nan 8.380 nan 0.000 0.454 135 A N 1.061 123.926 122.820 0.075 0.000 2.388 135 A HA 0.593 4.913 4.320 -0.000 0.000 0.257 135 A C 0.478 178.147 177.584 0.141 0.000 1.095 135 A CA -0.462 51.607 52.037 0.053 0.000 0.791 135 A CB 0.114 19.171 19.000 0.095 0.000 1.029 135 A HN 0.731 nan 8.150 nan 0.000 0.489 136 A N 1.840 124.764 122.820 0.173 0.000 2.246 136 A HA 0.533 4.853 4.320 -0.000 0.000 0.291 136 A C 0.314 177.870 177.584 -0.046 0.000 1.103 136 A CA -0.610 51.475 52.037 0.082 0.000 0.844 136 A CB 0.238 19.256 19.000 0.031 0.000 1.136 136 A HN 0.744 nan 8.150 nan 0.000 0.500 137 K N 1.448 121.830 120.400 -0.030 0.000 2.083 137 K HA 0.066 4.386 4.320 -0.000 0.000 0.246 137 K C 0.600 177.058 176.600 -0.237 0.000 1.160 137 K CA -0.315 55.951 56.287 -0.035 0.000 1.060 137 K CB -0.013 32.509 32.500 0.037 0.000 1.417 137 K HN 0.544 nan 8.250 nan 0.000 0.329 138 M N 0.865 120.041 119.600 -0.706 0.000 2.108 138 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 138 M C 1.053 177.116 176.300 -0.395 0.000 1.066 138 M CA 1.701 56.490 55.300 -0.851 0.000 1.107 138 M CB -0.611 30.882 32.600 -1.845 0.000 1.356 138 M HN 0.406 nan 8.290 nan 0.000 0.406 139 D N 0.455 120.750 120.400 -0.175 0.000 2.104 139 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 139 D C 2.019 178.330 176.300 0.019 0.000 0.994 139 D CA 1.379 55.414 54.000 0.060 0.000 0.830 139 D CB -0.152 40.764 40.800 0.193 0.000 0.959 139 D HN 0.412 nan 8.370 nan 0.000 0.452 140 E N 0.275 120.477 120.200 0.003 0.000 2.047 140 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 140 E C 2.347 178.931 176.600 -0.026 0.000 0.987 140 E CA 0.415 56.814 56.400 -0.001 0.000 0.799 140 E CB -0.132 29.573 29.700 0.008 0.000 0.752 140 E HN 0.309 nan 8.360 nan 0.000 0.449 141 I N 0.213 120.746 120.570 -0.062 0.000 2.226 141 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 141 I C 2.096 178.184 176.117 -0.049 0.000 1.100 141 I CA 0.701 61.961 61.300 -0.067 0.000 1.374 141 I CB -0.213 37.725 38.000 -0.103 0.000 1.057 141 I HN 0.008 nan 8.210 nan 0.000 0.413 142 V N 0.758 120.646 119.914 -0.043 0.000 2.343 142 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 142 V C 2.528 178.626 176.094 0.007 0.000 1.051 142 V CA 2.167 64.469 62.300 0.003 0.000 1.036 142 V CB -0.582 31.277 31.823 0.059 0.000 0.654 142 V HN 0.422 nan 8.190 nan 0.000 0.451 143 E N 0.463 120.667 120.200 0.007 0.000 2.051 143 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 143 E C 1.968 178.565 176.600 -0.005 0.000 0.991 143 E CA 1.559 57.963 56.400 0.008 0.000 0.799 143 E CB -0.360 29.348 29.700 0.013 0.000 0.748 143 E HN 0.592 nan 8.360 nan 0.000 0.449 144 I N -0.152 120.410 120.570 -0.014 0.000 2.208 144 I HA -0.366 3.804 4.170 -0.000 0.000 0.245 144 I C 2.299 178.401 176.117 -0.025 0.000 1.097 144 I CA 1.017 62.303 61.300 -0.023 0.000 1.363 144 I CB -0.294 37.685 38.000 -0.034 0.000 1.051 144 I HN 0.284 nan 8.210 nan 0.000 0.413 145 C N 0.442 119.727 119.300 -0.024 0.000 2.440 145 C HA -0.148 4.311 4.460 -0.000 0.000 0.278 145 C C 2.842 177.823 174.990 -0.014 0.000 1.295 145 C CA 0.774 59.779 59.018 -0.022 0.000 1.738 145 C CB -0.890 26.838 27.740 -0.020 0.000 1.987 145 C HN 0.459 nan 8.230 nan 0.000 0.492 146 K N 1.420 121.815 120.400 -0.009 0.000 2.002 146 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 146 K C 2.237 178.832 176.600 -0.008 0.000 1.048 146 K CA 2.117 58.400 56.287 -0.006 0.000 0.930 146 K CB -0.249 32.250 32.500 -0.000 0.000 0.714 146 K HN 0.488 nan 8.250 nan 0.000 0.438 147 E N 1.190 121.385 120.200 -0.009 0.000 2.204 147 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 147 E C 1.306 177.899 176.600 -0.013 0.000 0.990 147 E CA 1.564 57.958 56.400 -0.010 0.000 0.821 147 E CB -0.541 29.153 29.700 -0.010 0.000 0.750 147 E HN 0.471 nan 8.360 nan 0.000 0.477 148 N N -0.200 118.490 118.700 -0.017 0.000 2.203 148 N HA 0.047 4.787 4.740 -0.000 0.000 0.207 148 N C -0.227 175.273 175.510 -0.016 0.000 1.130 148 N CA 0.820 53.858 53.050 -0.020 0.000 0.861 148 N CB 0.716 39.186 38.487 -0.029 0.000 1.005 148 N HN 0.392 nan 8.380 nan 0.000 0.507 149 D N 0.633 121.025 120.400 -0.012 0.000 2.723 149 D HA -0.159 4.481 4.640 -0.000 0.000 0.236 149 D C -0.241 176.054 176.300 -0.007 0.000 1.138 149 D CA 0.381 54.376 54.000 -0.008 0.000 0.676 149 D CB -1.909 38.888 40.800 -0.006 0.000 1.069 149 D HN 0.308 nan 8.370 nan 0.000 0.430 150 I N 0.112 120.675 120.570 -0.011 0.000 2.377 150 I HA 0.423 4.593 4.170 -0.000 0.000 0.293 150 I C 0.937 177.054 176.117 -0.000 0.000 0.987 150 I CA -1.080 60.213 61.300 -0.012 0.000 1.185 150 I CB 2.001 39.985 38.000 -0.027 0.000 1.341 150 I HN -0.027 nan 8.210 nan 0.000 0.455 151 V N 6.876 126.799 119.914 0.016 0.000 2.479 151 V HA 0.006 4.126 4.120 -0.000 0.000 0.281 151 V C 0.082 176.200 176.094 0.040 0.000 1.031 151 V CA -0.214 62.114 62.300 0.047 0.000 1.038 151 V CB 0.944 32.826 31.823 0.098 0.000 0.981 151 V HN 0.364 nan 8.190 nan 0.000 0.478 152 L N 8.134 129.379 121.223 0.037 0.000 2.265 152 L HA 0.531 4.871 4.340 -0.000 0.000 0.288 152 L C -0.318 176.591 176.870 0.064 0.000 1.058 152 L CA 0.472 55.326 54.840 0.024 0.000 0.809 152 L CB 0.523 42.589 42.059 0.011 0.000 1.179 152 L HN 0.511 nan 8.230 nan 0.000 0.429 153 I N 5.050 125.643 120.570 0.039 0.000 2.382 153 I HA 0.309 4.479 4.170 -0.000 0.000 0.286 153 I C -0.241 175.864 176.117 -0.019 0.000 1.002 153 I CA -0.497 60.837 61.300 0.058 0.000 1.135 153 I CB 1.413 39.425 38.000 0.021 0.000 1.288 153 I HN 0.577 nan 8.210 nan 0.000 0.448 154 E N 4.551 124.748 120.200 -0.005 0.000 2.167 154 E HA 0.104 4.454 4.350 -0.000 0.000 0.284 154 E C -0.808 175.748 176.600 -0.074 0.000 1.016 154 E CA -0.478 55.895 56.400 -0.045 0.000 0.817 154 E CB 1.237 30.982 29.700 0.076 0.000 1.080 154 E HN 0.386 nan 8.360 nan 0.000 0.397 155 D N 2.910 123.234 120.400 -0.127 0.000 2.468 155 D HA 0.169 4.809 4.640 -0.000 0.000 0.218 155 D C -0.360 175.914 176.300 -0.043 0.000 1.155 155 D CA -0.401 53.532 54.000 -0.112 0.000 0.924 155 D CB 0.497 41.207 40.800 -0.151 0.000 1.029 155 D HN 0.406 nan 8.370 nan 0.000 0.515 156 A N 3.300 126.130 122.820 0.017 0.000 2.708 156 A HA 0.539 4.859 4.320 -0.000 0.000 0.293 156 A C 1.782 179.418 177.584 0.087 0.000 1.303 156 A CA 0.219 52.339 52.037 0.139 0.000 0.949 156 A CB -0.182 18.948 19.000 0.216 0.000 1.121 156 A HN 0.578 nan 8.150 nan 0.000 0.542 157 A N -0.110 122.708 122.820 -0.003 0.000 1.948 157 A HA 0.054 4.374 4.320 -0.000 0.000 0.220 157 A C 1.790 179.311 177.584 -0.106 0.000 1.177 157 A CA 2.178 54.190 52.037 -0.042 0.000 0.636 157 A CB -0.247 18.733 19.000 -0.034 0.000 0.815 157 A HN 0.915 nan 8.150 nan 0.000 0.449 158 E N -1.496 118.660 120.200 -0.074 0.000 2.548 158 E HA 0.615 4.965 4.350 -0.000 0.000 0.206 158 E C 0.851 177.396 176.600 -0.091 0.000 1.005 158 E CA 0.599 56.934 56.400 -0.107 0.000 0.951 158 E CB -0.276 29.441 29.700 0.029 0.000 1.035 158 E HN 0.990 nan 8.360 nan 0.000 0.470 159 A N 0.131 122.914 122.820 -0.062 0.000 2.535 159 A HA 0.530 4.850 4.320 -0.000 0.000 0.273 159 A C 0.612 178.125 177.584 -0.119 0.000 1.267 159 A CA -0.280 51.737 52.037 -0.032 0.000 0.940 159 A CB -0.218 18.805 19.000 0.039 0.000 1.101 159 A HN 0.432 nan 8.150 nan 0.000 0.521 160 L N 0.757 121.793 121.223 -0.312 0.000 2.418 160 L HA 0.530 4.870 4.340 -0.000 0.000 0.274 160 L C 1.110 177.768 176.870 -0.354 0.000 1.135 160 L CA 1.710 56.215 54.840 -0.559 0.000 0.870 160 L CB 0.155 41.688 42.059 -0.877 0.000 1.154 160 L HN 0.730 nan 8.230 nan 0.000 0.462 161 G N 2.323 111.033 108.800 -0.151 0.000 2.201 161 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.212 161 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.212 161 G C 0.347 175.404 174.900 0.262 0.000 0.994 161 G CA 0.080 45.293 45.100 0.188 0.000 0.644 161 G HN 0.772 nan 8.290 nan 0.000 0.508 162 S N 0.164 115.877 115.700 0.022 0.000 2.585 162 S HA 0.847 5.317 4.470 -0.000 0.000 0.277 162 S C -0.668 173.864 174.600 -0.113 0.000 1.241 162 S CA -0.118 58.125 58.200 0.072 0.000 1.041 162 S CB 1.085 64.281 63.200 -0.007 0.000 0.987 162 S HN 0.321 nan 8.310 nan 0.000 0.512 163 F N 1.014 121.008 119.950 0.073 0.000 2.599 163 F HA 0.467 4.994 4.527 -0.000 0.000 0.311 163 F C -0.738 175.155 175.800 0.155 0.000 1.076 163 F CA -0.970 57.101 58.000 0.119 0.000 0.937 163 F CB 1.411 40.457 39.000 0.076 0.000 1.282 163 F HN 0.554 nan 8.300 nan 0.000 0.460 164 Y N 2.127 122.593 120.300 0.277 0.000 2.326 164 Y HA 0.390 4.940 4.550 -0.000 0.000 0.329 164 Y C -0.119 175.945 175.900 0.274 0.000 0.973 164 Y CA -1.483 56.718 58.100 0.169 0.000 1.162 164 Y CB 1.098 39.531 38.460 -0.045 0.000 1.147 164 Y HN 0.669 nan 8.280 nan 0.000 0.456 165 K N 5.152 125.468 120.400 -0.140 0.000 3.156 165 K HA -0.354 3.966 4.320 -0.000 0.000 0.266 165 K C -0.036 176.626 176.600 0.103 0.000 0.966 165 K CA 1.316 57.560 56.287 -0.072 0.000 0.719 165 K CB -1.433 31.003 32.500 -0.106 0.000 1.333 165 K HN 1.048 nan 8.250 nan 0.000 0.468 166 N N -1.303 117.478 118.700 0.134 0.000 2.753 166 N HA -0.246 4.494 4.740 -0.000 0.000 0.251 166 N C -0.323 175.381 175.510 0.324 0.000 1.097 166 N CA 1.679 54.804 53.050 0.125 0.000 0.786 166 N CB -0.395 38.086 38.487 -0.010 0.000 1.137 166 N HN 0.553 nan 8.380 nan 0.000 0.566 167 K N 0.765 121.435 120.400 0.451 0.000 2.292 167 K HA 0.705 5.025 4.320 -0.000 0.000 0.257 167 K C -0.431 176.354 176.600 0.308 0.000 0.940 167 K CA -0.516 55.953 56.287 0.303 0.000 0.811 167 K CB 1.206 33.729 32.500 0.038 0.000 1.120 167 K HN 0.140 nan 8.250 nan 0.000 0.428 168 A N 5.125 127.919 122.820 -0.044 0.000 2.524 168 A HA 0.160 4.480 4.320 -0.000 0.000 0.250 168 A C 0.133 177.697 177.584 -0.034 0.000 1.078 168 A CA -0.241 51.497 52.037 -0.498 0.000 0.761 168 A CB -0.140 18.597 19.000 -0.439 0.000 1.012 168 A HN 0.807 nan 8.150 nan 0.000 0.500 169 L N 2.158 123.332 121.223 -0.081 0.000 2.485 169 L HA 0.313 4.653 4.340 -0.000 0.000 0.275 169 L C 1.568 178.530 176.870 0.152 0.000 1.207 169 L CA 1.369 56.215 54.840 0.011 0.000 0.855 169 L CB 0.298 42.149 42.059 -0.346 0.000 1.114 169 L HN 1.200 nan 8.230 nan 0.000 0.485 170 G N 1.276 110.197 108.800 0.202 0.000 2.238 170 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 170 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 170 G C 0.704 175.630 174.900 0.044 0.000 0.996 170 G CA 0.302 45.435 45.100 0.055 0.000 0.632 170 G HN 0.688 nan 8.290 nan 0.000 0.503 171 T N -2.024 112.588 114.554 0.096 0.000 3.105 171 T HA 0.538 4.888 4.350 -0.000 0.000 0.253 171 T C 1.587 176.202 174.700 -0.142 0.000 1.047 171 T CA 0.681 62.748 62.100 -0.055 0.000 0.944 171 T CB -0.214 68.575 68.868 -0.133 0.000 1.016 171 T HN 0.144 nan 8.240 nan 0.000 0.544 172 F N 2.314 122.243 119.950 -0.035 0.000 2.374 172 F HA 0.442 4.969 4.527 -0.000 0.000 0.291 172 F C 1.987 177.757 175.800 -0.050 0.000 1.084 172 F CA -0.231 57.746 58.000 -0.038 0.000 1.413 172 F CB -0.595 38.377 39.000 -0.046 0.000 1.099 172 F HN 0.333 nan 8.300 nan 0.000 0.534 173 G N -0.621 108.267 108.800 0.146 0.000 2.580 173 G HA2 0.153 4.113 3.960 -0.000 0.000 0.278 173 G HA3 0.153 4.113 3.960 -0.000 0.000 0.278 173 G C 0.534 175.402 174.900 -0.053 0.000 1.212 173 G CA -0.200 44.930 45.100 0.050 0.000 0.939 173 G HN 0.116 nan 8.290 nan 0.000 0.513 174 E N -1.099 119.040 120.200 -0.102 0.000 2.150 174 E HA 0.020 4.370 4.350 -0.000 0.000 0.193 174 E C -0.199 176.013 176.600 -0.648 0.000 0.985 174 E CA 0.851 57.039 56.400 -0.353 0.000 0.814 174 E CB -0.106 29.403 29.700 -0.319 0.000 0.752 174 E HN 0.309 nan 8.360 nan 0.000 0.466 175 F N -1.770 118.159 119.950 -0.037 0.000 2.599 175 F HA 0.686 5.213 4.527 -0.000 0.000 0.311 175 F C 0.378 176.125 175.800 -0.087 0.000 1.076 175 F CA -0.609 57.356 58.000 -0.059 0.000 0.937 175 F CB 2.453 41.421 39.000 -0.053 0.000 1.282 175 F HN -0.138 nan 8.300 nan 0.000 0.460 176 G N 0.618 109.450 108.800 0.053 0.000 2.667 176 G HA2 0.664 4.624 3.960 -0.000 0.000 0.298 176 G HA3 0.664 4.624 3.960 -0.000 0.000 0.298 176 G C -2.308 172.435 174.900 -0.260 0.000 1.377 176 G CA -0.839 44.184 45.100 -0.129 0.000 0.964 176 G HN 0.518 nan 8.290 nan 0.000 0.493 177 V N 1.063 120.781 119.914 -0.327 0.000 2.709 177 V HA 0.574 4.694 4.120 -0.000 0.000 0.308 177 V C -1.206 174.690 176.094 -0.329 0.000 1.062 177 V CA -0.726 61.398 62.300 -0.292 0.000 0.901 177 V CB 1.494 33.235 31.823 -0.137 0.000 1.003 177 V HN 0.747 nan 8.190 nan 0.000 0.425 178 Y N 1.377 121.648 120.300 -0.048 0.000 2.524 178 Y HA 0.710 5.259 4.550 -0.000 0.000 0.344 178 Y C 0.469 176.258 175.900 -0.184 0.000 1.012 178 Y CA -0.653 57.343 58.100 -0.173 0.000 1.068 178 Y CB 2.458 40.781 38.460 -0.229 0.000 1.249 178 Y HN 0.587 nan 8.280 nan 0.000 0.468 179 S N 0.297 115.880 115.700 -0.195 0.000 2.638 179 S HA 0.483 4.953 4.470 -0.000 0.000 0.302 179 S C -0.898 173.386 174.600 -0.526 0.000 1.096 179 S CA -0.369 57.744 58.200 -0.145 0.000 0.953 179 S CB 0.795 63.974 63.200 -0.036 0.000 1.107 179 S HN 0.626 nan 8.310 nan 0.000 0.503 180 Y N 0.869 121.198 120.300 0.049 0.000 2.448 180 Y HA 0.395 4.945 4.550 -0.000 0.000 0.257 180 Y C 0.635 176.571 175.900 0.060 0.000 1.089 180 Y CA -0.330 57.790 58.100 0.034 0.000 1.245 180 Y CB 0.409 38.930 38.460 0.102 0.000 1.282 180 Y HN 0.548 nan 8.280 nan 0.000 0.529 181 N N -0.060 118.752 118.700 0.186 0.000 2.451 181 N HA 0.411 5.151 4.740 -0.000 0.000 0.271 181 N C 0.353 175.961 175.510 0.163 0.000 1.410 181 N CA 0.381 53.537 53.050 0.177 0.000 0.884 181 N CB 1.310 39.891 38.487 0.157 0.000 1.332 181 N HN 0.296 nan 8.380 nan 0.000 0.498 182 G N 1.144 110.041 108.800 0.162 0.000 2.698 182 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.233 182 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.233 182 G C -0.111 174.869 174.900 0.133 0.000 1.352 182 G CA -0.257 44.941 45.100 0.164 0.000 0.879 182 G HN 0.389 nan 8.290 nan 0.000 0.567 183 N N 0.117 118.875 118.700 0.097 0.000 2.204 183 N HA 0.196 4.936 4.740 -0.000 0.000 0.219 183 N C 0.454 175.998 175.510 0.055 0.000 1.151 183 N CA -0.058 53.027 53.050 0.058 0.000 0.867 183 N CB 0.659 39.104 38.487 -0.070 0.000 1.043 183 N HN 0.584 nan 8.380 nan 0.000 0.516 184 K N 0.602 121.041 120.400 0.066 0.000 2.469 184 K HA -0.016 4.304 4.320 -0.000 0.000 0.274 184 K C 1.086 177.732 176.600 0.076 0.000 0.983 184 K CA -0.115 56.207 56.287 0.058 0.000 0.974 184 K CB 0.718 33.253 32.500 0.058 0.000 0.913 184 K HN 0.009 nan 8.250 nan 0.000 0.493 185 I N 3.081 123.693 120.570 0.070 0.000 2.315 185 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 185 I C 0.455 176.620 176.117 0.079 0.000 1.125 185 I CA 1.715 63.064 61.300 0.081 0.000 1.392 185 I CB 0.210 38.250 38.000 0.067 0.000 1.065 185 I HN 0.395 nan 8.210 nan 0.000 0.424 186 I N -0.089 120.522 120.570 0.068 0.000 2.534 186 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 186 I C -0.333 175.822 176.117 0.065 0.000 1.077 186 I CA -0.605 60.733 61.300 0.065 0.000 1.051 186 I CB 1.807 39.839 38.000 0.053 0.000 1.234 186 I HN -0.017 nan 8.210 nan 0.000 0.425 187 T N -0.215 114.381 114.554 0.070 0.000 2.950 187 T HA 0.338 4.688 4.350 -0.000 0.000 0.288 187 T C 0.791 175.528 174.700 0.061 0.000 1.035 187 T CA -0.536 61.607 62.100 0.072 0.000 1.028 187 T CB 1.934 70.856 68.868 0.089 0.000 1.109 187 T HN 0.488 nan 8.240 nan 0.000 0.514 188 T N 1.173 115.762 114.554 0.058 0.000 2.674 188 T HA 0.030 4.380 4.350 -0.000 0.000 0.265 188 T C 1.123 175.847 174.700 0.040 0.000 1.039 188 T CA 1.554 63.682 62.100 0.046 0.000 1.150 188 T CB -0.239 68.655 68.868 0.044 0.000 0.864 188 T HN 0.705 nan 8.240 nan 0.000 0.427 189 S N -1.254 114.474 115.700 0.045 0.000 2.801 189 S HA 0.747 5.217 4.470 -0.000 0.000 0.312 189 S C -0.445 174.187 174.600 0.052 0.000 1.112 189 S CA -0.165 58.053 58.200 0.029 0.000 0.943 189 S CB 1.607 64.811 63.200 0.008 0.000 1.269 189 S HN 0.574 nan 8.310 nan 0.000 0.558 190 G N -1.498 107.326 108.800 0.039 0.000 2.623 190 G HA2 0.646 4.606 3.960 -0.000 0.000 0.290 190 G HA3 0.646 4.606 3.960 -0.000 0.000 0.290 190 G C -0.394 174.545 174.900 0.066 0.000 1.437 190 G CA -0.020 45.125 45.100 0.074 0.000 0.798 190 G HN 1.602 nan 8.290 nan 0.000 0.488 191 G N -2.025 106.852 108.800 0.129 0.000 2.321 191 G HA2 0.676 4.636 3.960 -0.000 0.000 0.339 191 G HA3 0.676 4.636 3.960 -0.000 0.000 0.339 191 G C -0.381 174.709 174.900 0.317 0.000 1.518 191 G CA 0.260 45.457 45.100 0.161 0.000 0.994 191 G HN 2.056 nan 8.290 nan 0.000 0.668 192 G N -1.207 107.783 108.800 0.316 0.000 2.690 192 G HA2 0.811 4.771 3.960 -0.000 0.000 0.291 192 G HA3 0.811 4.771 3.960 -0.000 0.000 0.291 192 G C -1.320 173.786 174.900 0.343 0.000 1.403 192 G CA -0.456 44.850 45.100 0.342 0.000 0.864 192 G HN 1.329 nan 8.290 nan 0.000 0.480 193 M N 0.664 120.451 119.600 0.311 0.000 2.326 193 M HA 0.692 5.172 4.480 -0.000 0.000 0.292 193 M C -1.908 174.432 176.300 0.067 0.000 1.081 193 M CA -0.920 54.501 55.300 0.202 0.000 0.919 193 M CB 2.078 34.837 32.600 0.266 0.000 1.634 193 M HN 0.537 nan 8.290 nan 0.000 0.451 194 L N 7.268 128.516 121.223 0.041 0.000 2.296 194 L HA 0.831 5.171 4.340 -0.000 0.000 0.286 194 L C -1.230 175.656 176.870 0.026 0.000 1.023 194 L CA -0.369 54.478 54.840 0.012 0.000 0.812 194 L CB 0.861 42.944 42.059 0.040 0.000 1.223 194 L HN 0.797 nan 8.230 nan 0.000 0.421 195 I N 1.510 122.071 120.570 -0.015 0.000 2.957 195 I HA 1.091 5.261 4.170 -0.000 0.000 0.310 195 I C 0.002 176.133 176.117 0.024 0.000 1.063 195 I CA -0.669 60.629 61.300 -0.004 0.000 1.033 195 I CB 2.193 40.164 38.000 -0.048 0.000 1.230 195 I HN 0.714 nan 8.210 nan 0.000 0.447 196 G N 2.194 110.976 108.800 -0.031 0.000 2.523 196 G HA2 0.299 4.259 3.960 -0.000 0.000 0.291 196 G HA3 0.299 4.259 3.960 -0.000 0.000 0.291 196 G C -0.666 174.128 174.900 -0.177 0.000 1.450 196 G CA -0.723 44.282 45.100 -0.159 0.000 0.790 196 G HN 0.683 nan 8.290 nan 0.000 0.496 197 K N -0.470 119.771 120.400 -0.264 0.000 2.243 197 K HA 0.053 4.373 4.320 -0.000 0.000 0.201 197 K C 0.685 177.187 176.600 -0.163 0.000 1.051 197 K CA 0.168 56.341 56.287 -0.190 0.000 0.970 197 K CB 0.192 32.577 32.500 -0.193 0.000 0.755 197 K HN 0.330 nan 8.250 nan 0.000 0.465 198 N N 1.857 120.432 118.700 -0.208 0.000 2.439 198 N HA 0.008 4.748 4.740 -0.000 0.000 0.249 198 N C 0.306 175.773 175.510 -0.071 0.000 1.003 198 N CA 0.154 53.126 53.050 -0.130 0.000 0.942 198 N CB 1.383 39.788 38.487 -0.136 0.000 1.115 198 N HN 0.007 nan 8.380 nan 0.000 0.505 199 K N 3.040 123.411 120.400 -0.048 0.000 2.063 199 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 199 K C 1.360 177.955 176.600 -0.008 0.000 1.048 199 K CA 1.401 57.674 56.287 -0.023 0.000 0.928 199 K CB 0.114 32.599 32.500 -0.026 0.000 0.713 199 K HN 0.663 nan 8.250 nan 0.000 0.442 200 E N 0.261 120.451 120.200 -0.016 0.000 2.077 200 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 200 E C 1.671 178.281 176.600 0.017 0.000 0.989 200 E CA 1.097 57.488 56.400 -0.015 0.000 0.800 200 E CB 0.221 29.906 29.700 -0.026 0.000 0.746 200 E HN 0.132 nan 8.360 nan 0.000 0.452 201 K N 0.502 120.935 120.400 0.054 0.000 2.057 201 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 201 K C 2.123 178.846 176.600 0.205 0.000 1.050 201 K CA 0.680 57.061 56.287 0.156 0.000 0.935 201 K CB -0.231 32.412 32.500 0.239 0.000 0.715 201 K HN 0.285 nan 8.250 nan 0.000 0.439 202 I N 1.748 122.416 120.570 0.164 0.000 2.315 202 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 202 I C 1.870 178.054 176.117 0.113 0.000 1.117 202 I CA 1.186 62.585 61.300 0.166 0.000 1.404 202 I CB -0.796 37.269 38.000 0.107 0.000 1.071 202 I HN 0.137 nan 8.210 nan 0.000 0.419 203 E N 0.667 120.907 120.200 0.066 0.000 2.274 203 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 203 E C 2.023 178.649 176.600 0.042 0.000 0.996 203 E CA 0.662 57.088 56.400 0.043 0.000 0.840 203 E CB -0.073 29.629 29.700 0.002 0.000 0.772 203 E HN 0.296 nan 8.360 nan 0.000 0.491 204 K N 1.194 121.609 120.400 0.027 0.000 2.103 204 K HA 0.042 4.362 4.320 -0.000 0.000 0.204 204 K C 1.847 178.495 176.600 0.080 0.000 1.052 204 K CA 1.192 57.459 56.287 -0.033 0.000 0.945 204 K CB -0.294 32.177 32.500 -0.048 0.000 0.722 204 K HN 0.032 nan 8.250 nan 0.000 0.443 205 A N 0.661 123.584 122.820 0.170 0.000 1.930 205 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 205 A C 2.196 179.912 177.584 0.220 0.000 1.175 205 A CA 1.498 53.682 52.037 0.245 0.000 0.627 205 A CB -0.517 18.593 19.000 0.183 0.000 0.815 205 A HN 0.358 nan 8.150 nan 0.000 0.443 206 R N -1.561 119.040 120.500 0.168 0.000 2.120 206 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 206 R C 1.893 178.294 176.300 0.169 0.000 1.123 206 R CA 1.678 57.869 56.100 0.151 0.000 0.975 206 R CB -0.379 29.989 30.300 0.113 0.000 0.866 206 R HN 0.567 nan 8.270 nan 0.000 0.446 207 F N 0.038 119.976 119.950 -0.020 0.000 2.113 207 F HA -0.177 4.350 4.527 -0.000 0.000 0.297 207 F C 1.432 177.232 175.800 -0.001 0.000 1.103 207 F CA 1.414 59.367 58.000 -0.078 0.000 1.248 207 F CB -0.595 38.269 39.000 -0.228 0.000 0.999 207 F HN -0.007 nan 8.300 nan 0.000 0.475 208 Y N 0.477 120.743 120.300 -0.055 0.000 2.293 208 Y HA -0.214 4.335 4.550 -0.000 0.000 0.291 208 Y C 2.894 178.799 175.900 0.008 0.000 1.137 208 Y CA 0.806 58.821 58.100 -0.143 0.000 1.202 208 Y CB -0.456 38.068 38.460 0.107 0.000 0.990 208 Y HN 0.269 nan 8.280 nan 0.000 0.537 209 S N -0.776 115.069 115.700 0.241 0.000 2.474 209 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 209 S C 1.158 175.836 174.600 0.131 0.000 0.997 209 S CA 1.111 59.449 58.200 0.231 0.000 0.949 209 S CB -0.720 62.618 63.200 0.230 0.000 0.766 209 S HN 0.392 nan 8.310 nan 0.000 0.517 210 T N -1.529 113.055 114.554 0.049 0.000 3.483 210 T HA 0.427 4.777 4.350 -0.000 0.000 0.258 210 T C -0.169 174.517 174.700 -0.024 0.000 1.013 210 T CA -0.661 61.456 62.100 0.028 0.000 1.078 210 T CB 0.255 69.152 68.868 0.048 0.000 1.111 210 T HN 0.144 nan 8.240 nan 0.000 0.538 211 Q N 0.427 120.179 119.800 -0.081 0.000 2.489 211 Q HA -0.263 4.077 4.340 -0.000 0.000 0.259 211 Q C 0.810 176.708 176.000 -0.170 0.000 0.934 211 Q CA 0.864 56.591 55.803 -0.126 0.000 1.131 211 Q CB -2.637 26.083 28.738 -0.031 0.000 1.472 211 Q HN 1.808 nan 8.270 nan 0.000 0.560 212 A N -0.029 122.522 122.820 -0.447 0.000 2.466 212 A HA -0.282 4.038 4.320 -0.000 0.000 0.295 212 A C 0.185 177.656 177.584 -0.189 0.000 1.465 212 A CA 1.703 53.149 52.037 -0.985 0.000 0.744 212 A CB -1.243 17.314 19.000 -0.739 0.000 1.098 212 A HN 0.400 nan 8.150 nan 0.000 0.402 213 R N 0.611 121.078 120.500 -0.055 0.000 2.297 213 R HA 0.464 4.804 4.340 -0.000 0.000 0.308 213 R C 0.079 176.411 176.300 0.052 0.000 1.029 213 R CA -0.750 55.343 56.100 -0.011 0.000 0.929 213 R CB 0.887 31.145 30.300 -0.070 0.000 1.046 213 R HN 0.526 nan 8.270 nan 0.000 0.461 214 E N 1.610 121.764 120.200 -0.077 0.000 2.374 214 E HA -0.018 4.332 4.350 -0.000 0.000 0.260 214 E C -0.274 176.243 176.600 -0.138 0.000 1.101 214 E CA -0.375 55.994 56.400 -0.053 0.000 0.907 214 E CB 0.617 30.250 29.700 -0.112 0.000 1.014 214 E HN 0.335 nan 8.360 nan 0.000 0.427 215 N N 1.325 119.961 118.700 -0.106 0.000 2.508 215 N HA 0.091 4.831 4.740 -0.000 0.000 0.253 215 N C -1.262 174.158 175.510 -0.149 0.000 1.145 215 N CA -0.164 52.815 53.050 -0.119 0.000 0.973 215 N CB -0.512 37.928 38.487 -0.078 0.000 1.305 215 N HN 0.455 nan 8.380 nan 0.000 0.506 216 C N 0.953 120.123 119.300 -0.218 0.000 3.306 216 C HA 0.326 4.786 4.460 -0.000 0.000 0.335 216 C C 1.426 176.270 174.990 -0.244 0.000 1.382 216 C CA -1.133 57.755 59.018 -0.217 0.000 1.254 216 C CB -0.030 27.546 27.740 -0.273 0.000 1.555 216 C HN 0.435 nan 8.230 nan 0.000 0.463 217 L N 2.025 123.179 121.223 -0.115 0.000 1.990 217 L HA -0.023 4.317 4.340 -0.000 0.000 0.213 217 L C 1.742 178.578 176.870 -0.058 0.000 1.072 217 L CA 2.641 57.454 54.840 -0.045 0.000 0.755 217 L CB -0.883 41.211 42.059 0.058 0.000 0.889 217 L HN 0.982 nan 8.230 nan 0.000 0.432 218 H N -2.957 116.076 119.070 -0.060 0.000 2.497 218 H HA 0.167 4.723 4.556 -0.000 0.000 0.331 218 H C -0.993 174.270 175.328 -0.108 0.000 1.457 218 H CA -0.882 55.164 56.048 -0.004 0.000 1.459 218 H CB -0.397 29.392 29.762 0.044 0.000 1.728 218 H HN 0.068 nan 8.280 nan 0.000 0.691 219 Y N -0.059 120.232 120.300 -0.016 0.000 2.383 219 Y HA 0.264 4.814 4.550 -0.000 0.000 0.344 219 Y C 0.228 176.000 175.900 -0.213 0.000 0.986 219 Y CA -0.230 57.784 58.100 -0.143 0.000 1.175 219 Y CB 0.907 39.409 38.460 0.071 0.000 1.152 219 Y HN 0.652 nan 8.280 nan 0.000 0.511 220 E N 2.947 122.876 120.200 -0.452 0.000 2.234 220 E HA 0.400 4.750 4.350 -0.000 0.000 0.266 220 E C -1.636 174.640 176.600 -0.539 0.000 0.877 220 E CA -0.682 55.539 56.400 -0.297 0.000 0.758 220 E CB 0.826 30.415 29.700 -0.186 0.000 1.170 220 E HN 0.513 nan 8.360 nan 0.000 0.415 221 H N 5.269 124.399 119.070 0.101 0.000 2.689 221 H HA 0.299 4.855 4.556 -0.000 0.000 0.346 221 H C 0.232 175.628 175.328 0.113 0.000 1.037 221 H CA -0.432 55.679 56.048 0.106 0.000 1.234 221 H CB 1.425 31.241 29.762 0.089 0.000 1.572 221 H HN 0.479 nan 8.280 nan 0.000 0.524 222 L N 0.524 121.890 121.223 0.239 0.000 2.513 222 L HA 0.154 4.494 4.340 -0.000 0.000 0.222 222 L C 0.449 177.441 176.870 0.205 0.000 1.096 222 L CA 0.695 55.644 54.840 0.182 0.000 0.857 222 L CB 0.402 42.540 42.059 0.132 0.000 1.026 222 L HN 0.465 nan 8.230 nan 0.000 0.469 223 D N -1.623 118.931 120.400 0.257 0.000 2.664 223 D HA 0.238 4.878 4.640 -0.000 0.000 0.292 223 D C -1.481 174.897 176.300 0.129 0.000 1.214 223 D CA -0.418 53.701 54.000 0.199 0.000 0.932 223 D CB 1.879 42.841 40.800 0.270 0.000 1.420 223 D HN -0.112 nan 8.370 nan 0.000 0.471 224 Y N -0.940 119.357 120.300 -0.004 0.000 2.487 224 Y HA 0.805 5.354 4.550 -0.000 0.000 0.337 224 Y C 0.122 175.826 175.900 -0.326 0.000 1.076 224 Y CA -0.600 57.385 58.100 -0.191 0.000 1.115 224 Y CB 1.535 39.856 38.460 -0.231 0.000 1.235 224 Y HN 0.301 nan 8.280 nan 0.000 0.468 225 G N 1.091 109.657 108.800 -0.391 0.000 3.247 225 G HA2 0.599 4.559 3.960 -0.000 0.000 0.199 225 G HA3 0.599 4.559 3.960 -0.000 0.000 0.199 225 G C -1.955 172.337 174.900 -1.014 0.000 1.172 225 G CA -0.977 43.711 45.100 -0.686 0.000 0.844 225 G HN 0.639 nan 8.290 nan 0.000 0.619 226 Y N -1.727 118.420 120.300 -0.255 0.000 2.715 226 Y HA 0.561 5.111 4.550 -0.000 0.000 0.331 226 Y C -0.386 175.323 175.900 -0.318 0.000 1.197 226 Y CA -1.324 56.518 58.100 -0.430 0.000 1.079 226 Y CB 1.598 39.441 38.460 -1.028 0.000 1.298 226 Y HN 0.371 nan 8.280 nan 0.000 0.477 227 N N 0.663 119.276 118.700 -0.145 0.000 2.936 227 N HA 0.206 4.946 4.740 -0.000 0.000 0.243 227 N C -1.216 174.367 175.510 0.121 0.000 1.149 227 N CA -0.122 52.928 53.050 0.000 0.000 0.914 227 N CB -0.275 38.224 38.487 0.020 0.000 1.179 227 N HN 0.782 nan 8.380 nan 0.000 0.502 228 Y N 0.267 120.638 120.300 0.117 0.000 2.500 228 Y HA 0.267 4.817 4.550 0.000 0.000 0.246 228 Y C 0.738 176.688 175.900 0.083 0.000 1.146 228 Y CA -0.841 57.311 58.100 0.087 0.000 1.230 228 Y CB 0.899 39.393 38.460 0.057 0.000 1.214 228 Y HN 0.169 nan 8.280 nan 0.000 0.526 229 R N 1.951 122.591 120.500 0.233 0.000 2.489 229 R HA 0.126 4.466 4.340 -0.000 0.000 0.287 229 R C -0.596 175.788 176.300 0.139 0.000 1.053 229 R CA -0.220 55.981 56.100 0.167 0.000 1.036 229 R CB 0.107 30.487 30.300 0.133 0.000 0.966 229 R HN 0.093 nan 8.270 nan 0.000 0.432 230 L N 3.109 124.408 121.223 0.126 0.000 2.461 230 L HA 0.190 4.530 4.340 -0.000 0.000 0.272 230 L C -0.143 176.770 176.870 0.073 0.000 1.197 230 L CA 0.756 55.653 54.840 0.094 0.000 0.836 230 L CB 0.782 42.898 42.059 0.095 0.000 1.105 230 L HN 0.909 nan 8.230 nan 0.000 0.477 231 S N 2.428 118.156 115.700 0.046 0.000 2.617 231 S HA 0.188 4.658 4.470 -0.000 0.000 0.269 231 S C 0.860 175.470 174.600 0.017 0.000 1.292 231 S CA -0.241 57.984 58.200 0.041 0.000 1.010 231 S CB 0.741 63.964 63.200 0.038 0.000 0.944 231 S HN 0.722 nan 8.310 nan 0.000 0.536 232 N N 0.776 119.496 118.700 0.032 0.000 2.166 232 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 232 N C 1.395 176.866 175.510 -0.064 0.000 1.019 232 N CA 1.331 54.401 53.050 0.034 0.000 0.856 232 N CB -0.691 37.840 38.487 0.073 0.000 0.993 232 N HN 0.492 nan 8.380 nan 0.000 0.426 233 V N 0.718 120.573 119.914 -0.100 0.000 2.358 233 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 233 V C 2.221 178.195 176.094 -0.199 0.000 1.047 233 V CA 1.212 63.391 62.300 -0.202 0.000 1.035 233 V CB -0.466 31.275 31.823 -0.137 0.000 0.658 233 V HN 0.337 nan 8.190 nan 0.000 0.452 234 L N 0.301 121.437 121.223 -0.146 0.000 2.217 234 L HA 0.009 4.349 4.340 -0.000 0.000 0.211 234 L C 2.578 179.245 176.870 -0.339 0.000 1.107 234 L CA 1.297 56.022 54.840 -0.193 0.000 0.783 234 L CB -1.037 40.946 42.059 -0.127 0.000 0.919 234 L HN 0.474 nan 8.230 nan 0.000 0.442 235 G N -0.062 108.576 108.800 -0.269 0.000 2.408 235 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 235 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 235 G C 1.804 176.531 174.900 -0.289 0.000 1.150 235 G CA 0.767 45.671 45.100 -0.328 0.000 0.776 235 G HN 0.436 nan 8.290 nan 0.000 0.542 236 A N 0.842 123.515 122.820 -0.245 0.000 1.902 236 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 236 A C 2.385 179.866 177.584 -0.172 0.000 1.181 236 A CA 1.277 53.098 52.037 -0.360 0.000 0.623 236 A CB -0.352 18.193 19.000 -0.759 0.000 0.818 236 A HN 0.378 nan 8.150 nan 0.000 0.443 237 I N -0.401 120.026 120.570 -0.238 0.000 2.315 237 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 237 I C 2.681 178.663 176.117 -0.226 0.000 1.117 237 I CA 1.007 62.201 61.300 -0.176 0.000 1.404 237 I CB -0.628 37.270 38.000 -0.170 0.000 1.071 237 I HN 0.405 nan 8.210 nan 0.000 0.419 238 G N 0.649 109.105 108.800 -0.573 0.000 2.418 238 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 238 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 238 G C 1.720 176.536 174.900 -0.139 0.000 1.158 238 G CA 0.862 45.382 45.100 -0.967 0.000 0.771 238 G HN 0.232 nan 8.290 nan 0.000 0.545 239 V N 1.599 121.523 119.914 0.016 0.000 2.287 239 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 239 V C 3.342 179.611 176.094 0.292 0.000 1.053 239 V CA 2.105 64.574 62.300 0.281 0.000 1.027 239 V CB -0.908 31.047 31.823 0.221 0.000 0.646 239 V HN 0.485 nan 8.190 nan 0.000 0.447 240 A N -0.963 122.031 122.820 0.291 0.000 1.902 240 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 240 A C 2.176 179.852 177.584 0.153 0.000 1.181 240 A CA 1.990 54.165 52.037 0.230 0.000 0.623 240 A CB -0.477 18.581 19.000 0.095 0.000 0.818 240 A HN 0.634 nan 8.150 nan 0.000 0.443 241 Q N -1.377 118.506 119.800 0.138 0.000 2.119 241 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 241 Q C 2.126 178.235 176.000 0.181 0.000 0.972 241 Q CA 1.364 57.266 55.803 0.166 0.000 0.847 241 Q CB -0.213 28.644 28.738 0.199 0.000 0.903 241 Q HN 0.533 nan 8.270 nan 0.000 0.433 242 M N 0.386 120.110 119.600 0.206 0.000 2.229 242 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 242 M C 1.616 177.979 176.300 0.105 0.000 1.063 242 M CA 1.456 56.837 55.300 0.135 0.000 1.114 242 M CB -0.624 32.072 32.600 0.160 0.000 1.387 242 M HN 0.227 nan 8.290 nan 0.000 0.420 243 E N 0.141 120.431 120.200 0.150 0.000 2.204 243 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 243 E C 1.661 178.330 176.600 0.116 0.000 0.990 243 E CA 1.405 57.890 56.400 0.142 0.000 0.821 243 E CB -0.001 29.802 29.700 0.172 0.000 0.750 243 E HN 0.504 nan 8.360 nan 0.000 0.477 244 V N -1.477 118.503 119.914 0.109 0.000 3.427 244 V HA 0.116 4.236 4.120 -0.000 0.000 0.305 244 V C 1.682 177.842 176.094 0.111 0.000 1.412 244 V CA -0.156 62.205 62.300 0.102 0.000 1.086 244 V CB 0.071 31.950 31.823 0.093 0.000 0.964 244 V HN 0.051 nan 8.190 nan 0.000 0.439 245 L N 1.469 122.742 121.223 0.084 0.000 1.990 245 L HA -0.107 4.232 4.340 -0.000 0.000 0.213 245 L C 2.459 179.392 176.870 0.105 0.000 1.072 245 L CA 2.789 57.663 54.840 0.056 0.000 0.755 245 L CB -0.663 41.288 42.059 -0.180 0.000 0.889 245 L HN 0.496 nan 8.230 nan 0.000 0.432 246 E N -0.459 119.813 120.200 0.120 0.000 2.085 246 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 246 E C 2.205 178.888 176.600 0.138 0.000 0.994 246 E CA 1.687 58.202 56.400 0.191 0.000 0.801 246 E CB -0.253 29.590 29.700 0.238 0.000 0.743 246 E HN 0.692 nan 8.360 nan 0.000 0.453 247 Q N -0.488 119.378 119.800 0.110 0.000 2.084 247 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 247 Q C 2.281 178.321 176.000 0.067 0.000 0.978 247 Q CA 1.261 57.110 55.803 0.077 0.000 0.844 247 Q CB -0.092 28.686 28.738 0.067 0.000 0.898 247 Q HN 0.155 nan 8.270 nan 0.000 0.426 248 R N 0.069 120.628 120.500 0.097 0.000 2.073 248 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 248 R C 2.329 178.657 176.300 0.046 0.000 1.134 248 R CA 1.201 57.342 56.100 0.067 0.000 0.952 248 R CB -1.006 29.403 30.300 0.182 0.000 0.850 248 R HN 0.179 nan 8.270 nan 0.000 0.433 249 V N 2.104 122.127 119.914 0.181 0.000 2.332 249 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 249 V C 2.575 178.710 176.094 0.067 0.000 1.055 249 V CA 1.650 64.065 62.300 0.192 0.000 1.038 249 V CB -0.533 31.446 31.823 0.261 0.000 0.651 249 V HN 0.238 nan 8.190 nan 0.000 0.450 250 L N -0.286 120.965 121.223 0.047 0.000 2.083 250 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 250 L C 2.590 179.415 176.870 -0.076 0.000 1.083 250 L CA 1.664 56.499 54.840 -0.009 0.000 0.752 250 L CB -0.599 41.461 42.059 0.001 0.000 0.899 250 L HN 0.298 nan 8.230 nan 0.000 0.433 251 K N 0.459 120.814 120.400 -0.076 0.000 2.057 251 K HA -0.122 4.197 4.320 -0.000 0.000 0.206 251 K C 2.091 178.579 176.600 -0.187 0.000 1.050 251 K CA 1.260 57.467 56.287 -0.134 0.000 0.935 251 K CB 0.003 32.453 32.500 -0.083 0.000 0.715 251 K HN -0.038 nan 8.250 nan 0.000 0.439 252 K N 0.549 120.855 120.400 -0.157 0.000 2.063 252 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 252 K C 2.238 178.778 176.600 -0.100 0.000 1.048 252 K CA 1.484 57.676 56.287 -0.158 0.000 0.928 252 K CB -0.220 32.170 32.500 -0.183 0.000 0.713 252 K HN 0.212 nan 8.250 nan 0.000 0.442 253 R N 0.805 121.249 120.500 -0.094 0.000 2.115 253 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 253 R C 2.269 178.456 176.300 -0.188 0.000 1.111 253 R CA 1.019 57.070 56.100 -0.081 0.000 0.976 253 R CB -0.061 30.201 30.300 -0.063 0.000 0.870 253 R HN 0.347 nan 8.270 nan 0.000 0.445 254 E N 0.618 120.598 120.200 -0.367 0.000 2.077 254 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 254 E C 2.006 177.945 176.600 -1.101 0.000 0.989 254 E CA 1.053 56.986 56.400 -0.779 0.000 0.800 254 E CB -0.055 29.096 29.700 -0.914 0.000 0.746 254 E HN 0.318 nan 8.360 nan 0.000 0.452 255 I N 0.333 120.494 120.570 -0.682 0.000 2.226 255 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 255 I C 2.404 178.467 176.117 -0.089 0.000 1.100 255 I CA 1.084 62.187 61.300 -0.329 0.000 1.374 255 I CB -0.277 37.679 38.000 -0.073 0.000 1.057 255 I HN 0.155 nan 8.210 nan 0.000 0.413 256 Y N 1.992 122.221 120.300 -0.120 0.000 2.181 256 Y HA -0.266 4.284 4.550 -0.000 0.000 0.288 256 Y C 2.541 178.367 175.900 -0.125 0.000 1.146 256 Y CA 1.659 59.766 58.100 0.013 0.000 1.164 256 Y CB -0.070 38.388 38.460 -0.003 0.000 0.982 256 Y HN 0.112 nan 8.280 nan 0.000 0.515 257 E N -0.761 119.329 120.200 -0.183 0.000 2.106 257 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 257 E C 2.011 178.404 176.600 -0.345 0.000 0.984 257 E CA 1.106 57.328 56.400 -0.297 0.000 0.806 257 E CB -0.606 28.936 29.700 -0.263 0.000 0.750 257 E HN 0.611 nan 8.360 nan 0.000 0.458 258 W N 0.343 121.408 121.300 -0.392 0.000 2.381 258 W HA -0.094 4.566 4.660 -0.000 0.000 0.301 258 W C 2.174 178.225 176.519 -0.779 0.000 1.205 258 W CA 0.429 57.372 57.345 -0.671 0.000 1.285 258 W CB -1.440 27.767 29.460 -0.423 0.000 1.133 258 W HN 0.218 nan 8.180 nan 0.000 0.521 259 Y N 0.582 120.757 120.300 -0.208 0.000 2.181 259 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 259 Y C 2.678 178.221 175.900 -0.596 0.000 1.146 259 Y CA 1.946 59.922 58.100 -0.206 0.000 1.164 259 Y CB -0.449 37.953 38.460 -0.096 0.000 0.982 259 Y HN -0.134 nan 8.280 nan 0.000 0.515 260 K N 0.749 120.600 120.400 -0.915 0.000 2.097 260 K HA -0.265 4.055 4.320 -0.000 0.000 0.206 260 K C 2.019 178.292 176.600 -0.545 0.000 1.049 260 K CA 1.760 57.281 56.287 -1.278 0.000 0.933 260 K CB -0.119 31.725 32.500 -1.093 0.000 0.717 260 K HN 0.393 nan 8.250 nan 0.000 0.442 261 E N -0.576 119.343 120.200 -0.468 0.000 2.072 261 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 261 E C 1.485 178.015 176.600 -0.116 0.000 0.985 261 E CA 1.104 57.302 56.400 -0.336 0.000 0.801 261 E CB -0.016 29.387 29.700 -0.497 0.000 0.750 261 E HN 0.257 nan 8.360 nan 0.000 0.452 262 F N 0.064 120.056 119.950 0.071 0.000 2.416 262 F HA 0.140 4.667 4.527 -0.000 0.000 0.296 262 F C 1.816 177.711 175.800 0.159 0.000 1.099 262 F CA 0.526 58.604 58.000 0.131 0.000 1.427 262 F CB 0.009 39.093 39.000 0.142 0.000 1.079 262 F HN 0.019 nan 8.300 nan 0.000 0.536 263 L N -1.151 120.269 121.223 0.329 0.000 2.858 263 L HA 0.334 4.674 4.340 -0.000 0.000 0.251 263 L C 2.312 179.519 176.870 0.562 0.000 1.149 263 L CA 0.309 55.421 54.840 0.454 0.000 0.955 263 L CB -0.459 41.853 42.059 0.422 0.000 1.289 263 L HN 0.122 nan 8.230 nan 0.000 0.542 264 G N 0.642 109.629 108.800 0.312 0.000 2.516 264 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.221 264 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.221 264 G C 1.447 176.521 174.900 0.290 0.000 1.107 264 G CA 1.292 46.567 45.100 0.292 0.000 0.747 264 G HN 0.511 nan 8.290 nan 0.000 0.567 265 E N -0.342 120.039 120.200 0.300 0.000 2.230 265 E HA 0.098 4.448 4.350 -0.000 0.000 0.192 265 E C 1.864 178.434 176.600 -0.051 0.000 0.987 265 E CA 0.825 57.298 56.400 0.121 0.000 0.841 265 E CB -0.448 29.324 29.700 0.121 0.000 0.783 265 E HN 0.640 nan 8.360 nan 0.000 0.481 266 Y N -2.149 118.252 120.300 0.169 0.000 2.483 266 Y HA 0.447 4.997 4.550 -0.000 0.000 0.258 266 Y C 0.160 175.956 175.900 -0.173 0.000 1.083 266 Y CA -0.851 57.246 58.100 -0.005 0.000 1.283 266 Y CB 0.747 39.181 38.460 -0.043 0.000 1.178 266 Y HN 0.168 nan 8.280 nan 0.000 0.515 267 F N -0.416 119.689 119.950 0.259 0.000 2.492 267 F HA 0.544 5.071 4.527 -0.000 0.000 0.327 267 F C 0.298 176.156 175.800 0.097 0.000 1.079 267 F CA -1.169 56.880 58.000 0.081 0.000 0.967 267 F CB 1.590 40.540 39.000 -0.083 0.000 1.169 267 F HN -0.440 nan 8.300 nan 0.000 0.472 268 S N 2.386 118.162 115.700 0.126 0.000 2.457 268 S HA 0.525 4.995 4.470 -0.000 0.000 0.289 268 S C -1.047 173.510 174.600 -0.071 0.000 1.163 268 S CA -0.426 57.875 58.200 0.168 0.000 1.078 268 S CB 0.142 63.516 63.200 0.289 0.000 0.987 268 S HN 0.323 nan 8.310 nan 0.000 0.482 269 F N 2.920 122.922 119.950 0.087 0.000 2.359 269 F HA 0.378 4.905 4.527 -0.000 0.000 0.370 269 F C 0.174 176.035 175.800 0.102 0.000 1.077 269 F CA -0.863 57.178 58.000 0.068 0.000 1.136 269 F CB 0.174 39.137 39.000 -0.062 0.000 1.387 269 F HN 0.321 nan 8.300 nan 0.000 0.468 270 L N 3.535 124.830 121.223 0.120 0.000 2.578 270 L HA -0.002 4.338 4.340 -0.000 0.000 0.279 270 L C 0.333 177.246 176.870 0.072 0.000 1.227 270 L CA 0.102 54.972 54.840 0.050 0.000 0.900 270 L CB 0.074 42.046 42.059 -0.145 0.000 1.144 270 L HN 0.417 nan 8.230 nan 0.000 0.496 271 D N 2.666 123.117 120.400 0.085 0.000 2.399 271 D HA 0.063 4.703 4.640 -0.000 0.000 0.241 271 D C 0.301 176.610 176.300 0.015 0.000 1.133 271 D CA -0.169 53.874 54.000 0.073 0.000 0.890 271 D CB 0.643 41.486 40.800 0.072 0.000 1.201 271 D HN 0.506 nan 8.370 nan 0.000 0.432 272 E N 0.652 120.855 120.200 0.005 0.000 2.392 272 E HA 0.180 4.530 4.350 -0.000 0.000 0.259 272 E C -0.153 176.457 176.600 0.016 0.000 1.108 272 E CA -0.880 55.515 56.400 -0.010 0.000 0.916 272 E CB 0.635 30.324 29.700 -0.019 0.000 0.989 272 E HN 0.098 nan 8.360 nan 0.000 0.432 273 L N 1.627 122.871 121.223 0.034 0.000 2.499 273 L HA 0.054 4.394 4.340 -0.000 0.000 0.281 273 L C 0.766 177.638 176.870 0.003 0.000 1.234 273 L CA 1.209 56.075 54.840 0.044 0.000 0.839 273 L CB -0.152 41.969 42.059 0.103 0.000 1.104 273 L HN 0.832 nan 8.230 nan 0.000 0.500 274 E N 2.761 122.956 120.200 -0.009 0.000 2.414 274 E HA 0.112 4.462 4.350 -0.000 0.000 0.263 274 E C 0.719 177.261 176.600 -0.095 0.000 1.000 274 E CA 0.352 56.731 56.400 -0.035 0.000 0.914 274 E CB -0.402 29.284 29.700 -0.024 0.000 0.948 274 E HN 0.704 nan 8.360 nan 0.000 0.444 275 N N -0.545 118.104 118.700 -0.085 0.000 2.800 275 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 275 N C 0.056 175.485 175.510 -0.136 0.000 1.078 275 N CA 1.404 54.383 53.050 -0.117 0.000 0.804 275 N CB -1.899 36.493 38.487 -0.158 0.000 1.135 275 N HN 1.138 nan 8.380 nan 0.000 0.565 276 S N -0.420 115.230 115.700 -0.083 0.000 2.704 276 S HA 0.703 5.173 4.470 -0.000 0.000 0.305 276 S C -0.084 174.539 174.600 0.038 0.000 1.107 276 S CA -0.812 57.382 58.200 -0.011 0.000 0.993 276 S CB 3.424 66.647 63.200 0.037 0.000 1.110 276 S HN 0.267 nan 8.310 nan 0.000 0.534 277 R N 1.298 121.863 120.500 0.110 0.000 2.507 277 R HA 0.356 4.696 4.340 -0.000 0.000 0.298 277 R C -1.046 175.332 176.300 0.129 0.000 1.087 277 R CA -0.150 56.014 56.100 0.107 0.000 0.917 277 R CB 1.610 31.986 30.300 0.128 0.000 1.173 277 R HN 0.778 nan 8.270 nan 0.000 0.472 278 S N 2.302 118.035 115.700 0.055 0.000 2.545 278 S HA 0.051 4.521 4.470 -0.000 0.000 0.275 278 S C 1.202 175.840 174.600 0.064 0.000 1.299 278 S CA -0.592 57.633 58.200 0.042 0.000 1.048 278 S CB 0.704 63.881 63.200 -0.038 0.000 0.938 278 S HN 0.749 nan 8.310 nan 0.000 0.496 279 N N 3.911 122.687 118.700 0.127 0.000 2.515 279 N HA -0.057 4.683 4.740 -0.000 0.000 0.185 279 N C 0.087 175.708 175.510 0.186 0.000 1.109 279 N CA 0.136 53.306 53.050 0.201 0.000 0.903 279 N CB -0.410 38.246 38.487 0.281 0.000 0.969 279 N HN 0.597 nan 8.380 nan 0.000 0.450 280 R N -0.518 120.033 120.500 0.085 0.000 3.387 280 R HA -0.212 4.128 4.340 -0.000 0.000 0.254 280 R C 0.525 176.912 176.300 0.144 0.000 1.006 280 R CA 0.400 56.510 56.100 0.017 0.000 0.677 280 R CB -2.605 27.603 30.300 -0.154 0.000 1.063 280 R HN 0.599 nan 8.270 nan 0.000 0.453 281 W N -0.037 121.301 121.300 0.062 0.000 2.364 281 W HA -0.079 4.581 4.660 -0.000 0.000 0.281 281 W C 0.227 176.814 176.519 0.113 0.000 1.219 281 W CA 0.993 58.386 57.345 0.081 0.000 1.220 281 W CB 0.247 29.753 29.460 0.077 0.000 1.127 281 W HN 0.146 nan 8.180 nan 0.000 0.556 282 L N 0.946 122.321 121.223 0.253 0.000 2.438 282 L HA 0.184 4.524 4.340 -0.000 0.000 0.270 282 L C 0.074 177.010 176.870 0.111 0.000 0.972 282 L CA -0.492 54.445 54.840 0.161 0.000 0.831 282 L CB 2.015 44.240 42.059 0.277 0.000 1.273 282 L HN -0.453 nan 8.230 nan 0.000 0.405 283 S N 1.506 117.266 115.700 0.101 0.000 2.499 283 S HA 0.503 4.973 4.470 -0.000 0.000 0.275 283 S C 0.094 174.663 174.600 -0.052 0.000 1.257 283 S CA -0.438 57.877 58.200 0.192 0.000 1.050 283 S CB 0.908 64.264 63.200 0.259 0.000 0.937 283 S HN 0.677 nan 8.310 nan 0.000 0.490 284 T N -0.069 114.472 114.554 -0.021 0.000 2.906 284 T HA 0.898 5.248 4.350 -0.000 0.000 0.295 284 T C -0.693 173.836 174.700 -0.284 0.000 1.075 284 T CA -0.906 61.043 62.100 -0.251 0.000 1.005 284 T CB 1.901 70.515 68.868 -0.423 0.000 1.136 284 T HN 0.713 nan 8.240 nan 0.000 0.498 285 A N 1.518 124.078 122.820 -0.432 0.000 2.609 285 A HA 0.791 5.111 4.320 -0.000 0.000 0.291 285 A C -1.679 175.742 177.584 -0.272 0.000 1.096 285 A CA -1.063 50.598 52.037 -0.627 0.000 0.684 285 A CB 1.343 19.646 19.000 -1.162 0.000 1.282 285 A HN 0.929 nan 8.150 nan 0.000 0.412 286 L N 1.538 122.642 121.223 -0.198 0.000 2.341 286 L HA 0.594 4.934 4.340 -0.000 0.000 0.278 286 L C -0.353 176.506 176.870 -0.019 0.000 1.005 286 L CA -0.431 54.349 54.840 -0.100 0.000 0.818 286 L CB 1.819 43.705 42.059 -0.287 0.000 1.259 286 L HN 0.744 nan 8.230 nan 0.000 0.418 287 I N 3.384 123.881 120.570 -0.122 0.000 2.499 287 I HA 0.251 4.421 4.170 -0.000 0.000 0.296 287 I C 0.150 176.100 176.117 -0.279 0.000 0.992 287 I CA -0.191 60.863 61.300 -0.410 0.000 1.297 287 I CB 0.768 38.454 38.000 -0.523 0.000 1.410 287 I HN 0.740 nan 8.210 nan 0.000 0.507 288 N N 5.234 123.782 118.700 -0.254 0.000 2.699 288 N HA -0.289 4.451 4.740 -0.000 0.000 0.256 288 N C -1.037 174.471 175.510 -0.004 0.000 0.993 288 N CA 0.955 53.924 53.050 -0.135 0.000 0.759 288 N CB -1.088 37.293 38.487 -0.175 0.000 0.906 288 N HN 0.438 nan 8.380 nan 0.000 0.541 289 F N 0.645 120.539 119.950 -0.094 0.000 2.522 289 F HA 0.550 5.077 4.527 -0.000 0.000 0.324 289 F C -0.233 175.575 175.800 0.013 0.000 1.077 289 F CA -0.942 57.049 58.000 -0.015 0.000 0.944 289 F CB 1.537 40.555 39.000 0.030 0.000 1.175 289 F HN -0.034 nan 8.300 nan 0.000 0.468 290 D N 3.478 123.247 120.400 -1.052 0.000 2.857 290 D HA 0.213 4.853 4.640 -0.000 0.000 0.227 290 D C 0.341 176.035 176.300 -1.011 0.000 1.192 290 D CA 0.045 53.609 54.000 -0.726 0.000 0.857 290 D CB 2.421 43.020 40.800 -0.334 0.000 1.645 290 D HN 0.728 nan 8.370 nan 0.000 0.482 291 K N 2.356 122.468 120.400 -0.479 0.000 2.286 291 K HA -0.230 4.090 4.320 -0.000 0.000 0.203 291 K C 1.348 177.860 176.600 -0.147 0.000 1.045 291 K CA 2.297 58.473 56.287 -0.185 0.000 0.935 291 K CB -1.257 31.257 32.500 0.024 0.000 0.737 291 K HN 0.713 nan 8.250 nan 0.000 0.460 292 N N 1.282 119.872 118.700 -0.182 0.000 2.453 292 N HA -0.153 4.587 4.740 -0.000 0.000 0.183 292 N C 1.319 176.769 175.510 -0.100 0.000 1.041 292 N CA 1.468 54.454 53.050 -0.107 0.000 0.900 292 N CB -0.034 38.397 38.487 -0.093 0.000 0.961 292 N HN 0.819 nan 8.380 nan 0.000 0.443 293 E N -0.735 119.368 120.200 -0.162 0.000 2.465 293 E HA 0.086 4.436 4.350 -0.000 0.000 0.191 293 E C -0.349 176.248 176.600 -0.005 0.000 1.053 293 E CA -0.495 55.856 56.400 -0.082 0.000 0.869 293 E CB 0.072 29.717 29.700 -0.092 0.000 0.977 293 E HN 0.135 nan 8.360 nan 0.000 0.483 294 L N 2.355 123.592 121.223 0.023 0.000 2.395 294 L HA 0.132 4.472 4.340 -0.000 0.000 0.269 294 L C 0.214 177.104 176.870 0.032 0.000 1.133 294 L CA 0.136 55.024 54.840 0.079 0.000 0.812 294 L CB 0.260 42.418 42.059 0.165 0.000 1.125 294 L HN 0.145 nan 8.230 nan 0.000 0.452 295 N N 1.925 120.632 118.700 0.013 0.000 2.740 295 N HA -0.228 4.511 4.740 -0.000 0.000 0.248 295 N C 0.644 176.154 175.510 0.000 0.000 1.062 295 N CA 0.900 53.954 53.050 0.007 0.000 0.704 295 N CB -1.029 37.474 38.487 0.025 0.000 0.968 295 N HN 0.742 nan 8.380 nan 0.000 0.547 296 A N -0.987 121.828 122.820 -0.009 0.000 1.984 296 A HA 0.115 4.435 4.320 -0.000 0.000 0.214 296 A C 1.255 178.834 177.584 -0.008 0.000 1.173 296 A CA 1.146 53.179 52.037 -0.007 0.000 0.673 296 A CB 0.511 19.507 19.000 -0.007 0.000 0.830 296 A HN 0.586 nan 8.150 nan 0.000 0.453 297 C N 1.900 121.191 119.300 -0.015 0.000 2.492 297 C HA 0.522 4.982 4.460 -0.000 0.000 0.284 297 C C -0.480 174.497 174.990 -0.020 0.000 1.082 297 C CA -0.769 58.240 59.018 -0.015 0.000 1.555 297 C CB -1.213 26.518 27.740 -0.016 0.000 1.798 297 C HN 0.559 nan 8.230 nan 0.000 0.413 298 Q N 4.672 124.466 119.800 -0.011 0.000 2.274 298 Q HA 0.601 4.941 4.340 -0.000 0.000 0.256 298 Q C -0.447 175.548 176.000 -0.009 0.000 0.927 298 Q CA 0.097 55.897 55.803 -0.006 0.000 0.939 298 Q CB 1.338 30.081 28.738 0.009 0.000 1.201 298 Q HN 0.860 nan 8.270 nan 0.000 0.426 299 K N 0.687 121.075 120.400 -0.020 0.000 2.772 299 K HA 0.256 4.576 4.320 -0.000 0.000 0.292 299 K C -2.096 174.450 176.600 -0.090 0.000 1.049 299 K CA -0.983 55.281 56.287 -0.039 0.000 0.846 299 K CB 0.947 33.420 32.500 -0.045 0.000 1.514 299 K HN 0.538 nan 8.250 nan 0.000 0.373 300 D N 1.235 121.545 120.400 -0.150 0.000 2.433 300 D HA 0.683 5.323 4.640 -0.000 0.000 0.236 300 D C -0.021 176.146 176.300 -0.221 0.000 1.026 300 D CA -0.666 53.145 54.000 -0.314 0.000 0.884 300 D CB 2.297 42.706 40.800 -0.652 0.000 1.384 300 D HN 0.660 nan 8.370 nan 0.000 0.477 301 I N -2.747 117.694 120.570 -0.215 0.000 3.264 301 I HA 0.515 4.685 4.170 -0.000 0.000 0.315 301 I C -1.452 174.612 176.117 -0.089 0.000 1.154 301 I CA -1.132 60.099 61.300 -0.116 0.000 0.962 301 I CB 2.413 40.377 38.000 -0.061 0.000 1.265 301 I HN 0.038 nan 8.210 nan 0.000 0.463 302 N N 3.011 121.687 118.700 -0.040 0.000 2.457 302 N HA 0.495 5.235 4.740 -0.000 0.000 0.250 302 N C -0.450 175.071 175.510 0.019 0.000 0.982 302 N CA -0.361 52.684 53.050 -0.008 0.000 0.941 302 N CB 1.607 40.091 38.487 -0.005 0.000 1.120 302 N HN 0.567 nan 8.380 nan 0.000 0.505 303 I N 0.934 121.535 120.570 0.052 0.000 2.919 303 I HA -0.155 4.015 4.170 -0.000 0.000 0.303 303 I C 0.992 177.139 176.117 0.049 0.000 1.221 303 I CA 1.021 62.362 61.300 0.069 0.000 1.444 303 I CB 0.205 38.274 38.000 0.116 0.000 1.331 303 I HN 0.329 nan 8.210 nan 0.000 0.572 304 S N 5.252 120.971 115.700 0.031 0.000 2.546 304 S HA 0.197 4.667 4.470 -0.000 0.000 0.274 304 S C -0.651 173.945 174.600 -0.007 0.000 1.121 304 S CA -0.794 57.413 58.200 0.012 0.000 0.887 304 S CB 1.703 64.908 63.200 0.008 0.000 1.094 304 S HN 0.606 nan 8.310 nan 0.000 0.474 305 Q N 2.727 122.516 119.800 -0.018 0.000 2.349 305 Q HA 0.162 4.502 4.340 -0.000 0.000 0.287 305 Q C -0.930 175.045 176.000 -0.042 0.000 1.044 305 Q CA 0.849 56.628 55.803 -0.039 0.000 0.918 305 Q CB 0.478 29.195 28.738 -0.035 0.000 1.242 305 Q HN 0.675 nan 8.270 nan 0.000 0.405 306 K N 3.826 124.184 120.400 -0.069 0.000 2.535 306 K HA 0.316 4.636 4.320 -0.000 0.000 0.250 306 K C -1.150 175.404 176.600 -0.077 0.000 0.948 306 K CA -0.640 55.609 56.287 -0.062 0.000 0.796 306 K CB 0.954 33.415 32.500 -0.065 0.000 1.216 306 K HN 0.559 nan 8.250 nan 0.000 0.432 307 N N 4.093 122.769 118.700 -0.040 0.000 2.499 307 N HA 0.352 5.091 4.740 -0.000 0.000 0.281 307 N C -0.645 174.866 175.510 0.003 0.000 1.098 307 N CA -0.035 53.003 53.050 -0.021 0.000 0.979 307 N CB 0.970 39.460 38.487 0.005 0.000 1.121 307 N HN 0.481 nan 8.380 nan 0.000 0.466 308 I N 1.347 121.939 120.570 0.037 0.000 2.418 308 I HA 0.145 4.315 4.170 -0.000 0.000 0.287 308 I C 0.062 176.324 176.117 0.240 0.000 1.008 308 I CA -0.592 60.786 61.300 0.130 0.000 1.104 308 I CB 1.718 39.807 38.000 0.149 0.000 1.264 308 I HN 0.169 nan 8.210 nan 0.000 0.438 309 T N 7.001 121.647 114.554 0.154 0.000 2.814 309 T HA 0.371 4.721 4.350 -0.000 0.000 0.297 309 T C 0.337 175.102 174.700 0.109 0.000 0.956 309 T CA -0.338 61.831 62.100 0.116 0.000 1.123 309 T CB 0.389 69.291 68.868 0.057 0.000 0.902 309 T HN 0.272 nan 8.240 nan 0.000 0.528 310 L N 2.789 124.048 121.223 0.059 0.000 2.467 310 L HA 0.187 4.527 4.340 -0.000 0.000 0.270 310 L C 1.038 177.923 176.870 0.026 0.000 1.205 310 L CA -0.597 54.228 54.840 -0.024 0.000 0.828 310 L CB 0.144 42.142 42.059 -0.101 0.000 1.101 310 L HN 0.696 nan 8.230 nan 0.000 0.479 311 H N 3.671 122.715 119.070 -0.044 0.000 3.001 311 H HA -0.014 4.542 4.556 -0.000 0.000 0.334 311 H C -1.748 173.567 175.328 -0.021 0.000 1.034 311 H CA -0.614 55.423 56.048 -0.018 0.000 1.420 311 H CB 0.889 30.642 29.762 -0.015 0.000 1.405 311 H HN 0.288 nan 8.280 nan 0.000 0.593 312 P HA -0.246 nan 4.420 nan 0.000 0.218 312 P C 0.814 178.113 177.300 -0.002 0.000 1.154 312 P CA 2.223 65.235 63.100 -0.146 0.000 0.872 312 P CB 0.198 31.761 31.700 -0.228 0.000 0.790 313 K N -1.358 119.128 120.400 0.144 0.000 2.148 313 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 313 K C 1.947 178.621 176.600 0.124 0.000 1.050 313 K CA 0.947 57.332 56.287 0.164 0.000 0.942 313 K CB -0.409 32.222 32.500 0.219 0.000 0.724 313 K HN 0.113 nan 8.250 nan 0.000 0.446 314 I N 1.421 122.072 120.570 0.136 0.000 2.163 314 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 314 I C 2.571 178.696 176.117 0.013 0.000 1.081 314 I CA 1.532 62.868 61.300 0.060 0.000 1.353 314 I CB -1.417 36.593 38.000 0.017 0.000 1.054 314 I HN 0.159 nan 8.210 nan 0.000 0.407 315 S N 0.950 116.652 115.700 0.004 0.000 2.370 315 S HA -0.264 4.206 4.470 -0.000 0.000 0.226 315 S C 2.050 176.647 174.600 -0.004 0.000 1.033 315 S CA 1.417 59.609 58.200 -0.013 0.000 1.011 315 S CB -0.559 62.634 63.200 -0.012 0.000 0.852 315 S HN 0.428 nan 8.310 nan 0.000 0.457 316 K N 1.114 121.518 120.400 0.007 0.000 2.057 316 K HA 0.046 4.366 4.320 -0.000 0.000 0.206 316 K C 2.299 178.903 176.600 0.008 0.000 1.050 316 K CA 1.123 57.413 56.287 0.006 0.000 0.935 316 K CB -0.346 32.160 32.500 0.010 0.000 0.715 316 K HN 0.486 nan 8.250 nan 0.000 0.439 317 L N 1.221 122.457 121.223 0.020 0.000 2.012 317 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 317 L C 2.200 179.066 176.870 -0.007 0.000 1.073 317 L CA 1.426 56.278 54.840 0.019 0.000 0.748 317 L CB -0.228 41.862 42.059 0.053 0.000 0.891 317 L HN 0.235 nan 8.230 nan 0.000 0.431 318 I N -0.300 120.260 120.570 -0.018 0.000 2.208 318 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 318 I C 2.601 178.705 176.117 -0.023 0.000 1.097 318 I CA 1.047 62.328 61.300 -0.032 0.000 1.363 318 I CB -0.478 37.497 38.000 -0.042 0.000 1.051 318 I HN 0.349 nan 8.210 nan 0.000 0.413 319 E N 0.936 121.126 120.200 -0.015 0.000 2.031 319 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 319 E C 1.819 178.412 176.600 -0.012 0.000 0.994 319 E CA 1.370 57.763 56.400 -0.012 0.000 0.800 319 E CB -0.373 29.322 29.700 -0.008 0.000 0.752 319 E HN 0.464 nan 8.360 nan 0.000 0.447 320 D N 0.726 121.120 120.400 -0.011 0.000 2.104 320 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 320 D C 2.262 178.553 176.300 -0.016 0.000 0.994 320 D CA 0.746 54.738 54.000 -0.012 0.000 0.830 320 D CB -0.367 40.427 40.800 -0.011 0.000 0.959 320 D HN 0.158 nan 8.370 nan 0.000 0.452 321 L N 0.572 121.784 121.223 -0.018 0.000 2.083 321 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 321 L C 2.414 179.273 176.870 -0.018 0.000 1.083 321 L CA 1.072 55.900 54.840 -0.021 0.000 0.752 321 L CB -0.274 41.769 42.059 -0.027 0.000 0.899 321 L HN -0.003 nan 8.230 nan 0.000 0.433 322 K N -0.074 120.316 120.400 -0.018 0.000 2.097 322 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 322 K C 1.708 178.301 176.600 -0.012 0.000 1.049 322 K CA 1.081 57.360 56.287 -0.015 0.000 0.933 322 K CB -0.151 32.341 32.500 -0.014 0.000 0.717 322 K HN 0.339 nan 8.250 nan 0.000 0.442 323 N N 1.085 119.778 118.700 -0.012 0.000 2.512 323 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 323 N C 0.602 176.105 175.510 -0.012 0.000 1.073 323 N CA 0.953 53.996 53.050 -0.011 0.000 0.911 323 N CB 0.195 38.676 38.487 -0.011 0.000 0.964 323 N HN 0.216 nan 8.380 nan 0.000 0.447 324 K N 0.747 121.139 120.400 -0.013 0.000 2.397 324 K HA 0.142 4.461 4.320 -0.000 0.000 0.202 324 K C -0.147 176.446 176.600 -0.012 0.000 1.022 324 K CA -0.089 56.190 56.287 -0.014 0.000 1.141 324 K CB 0.557 33.046 32.500 -0.018 0.000 0.857 324 K HN -0.145 nan 8.250 nan 0.000 0.514 325 Q N -0.432 119.363 119.800 -0.010 0.000 2.481 325 Q HA -0.204 4.136 4.340 -0.000 0.000 0.258 325 Q C -0.397 175.599 176.000 -0.006 0.000 0.961 325 Q CA 1.102 56.900 55.803 -0.007 0.000 1.121 325 Q CB -2.373 26.362 28.738 -0.006 0.000 1.503 325 Q HN 0.467 nan 8.270 nan 0.000 0.544 326 I N 0.867 121.432 120.570 -0.009 0.000 2.339 326 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 326 I C 0.830 176.938 176.117 -0.014 0.000 0.994 326 I CA -0.188 61.108 61.300 -0.007 0.000 1.191 326 I CB 1.571 39.568 38.000 -0.006 0.000 1.343 326 I HN 0.147 nan 8.210 nan 0.000 0.458 327 E N 4.618 124.810 120.200 -0.013 0.000 2.200 327 E HA 0.584 4.934 4.350 -0.000 0.000 0.283 327 E C -0.169 176.408 176.600 -0.039 0.000 1.015 327 E CA -0.666 55.720 56.400 -0.024 0.000 0.819 327 E CB 1.218 30.907 29.700 -0.019 0.000 1.081 327 E HN 0.670 nan 8.360 nan 0.000 0.397 328 T N -0.447 114.073 114.554 -0.056 0.000 2.901 328 T HA 0.875 5.225 4.350 -0.000 0.000 0.293 328 T C -0.054 174.589 174.700 -0.095 0.000 1.084 328 T CA -0.944 61.105 62.100 -0.087 0.000 1.008 328 T CB 1.503 70.310 68.868 -0.100 0.000 1.170 328 T HN 0.505 nan 8.240 nan 0.000 0.509 329 R N 0.220 120.644 120.500 -0.127 0.000 2.764 329 R HA 0.618 4.958 4.340 -0.000 0.000 0.270 329 R C -3.068 173.132 176.300 -0.166 0.000 1.014 329 R CA -2.004 54.015 56.100 -0.135 0.000 0.904 329 R CB 1.992 32.200 30.300 -0.155 0.000 1.236 329 R HN 0.419 nan 8.270 nan 0.000 0.466 330 P HA 0.174 nan 4.420 nan 0.000 0.276 330 P C -0.421 176.790 177.300 -0.149 0.000 1.261 330 P CA -0.450 62.527 63.100 -0.205 0.000 0.800 330 P CB 0.549 32.110 31.700 -0.233 0.000 1.066 331 L N -0.451 120.728 121.223 -0.074 0.000 2.479 331 L HA 0.224 4.564 4.340 -0.000 0.000 0.248 331 L C 0.467 177.535 176.870 0.329 0.000 1.205 331 L CA -0.487 54.419 54.840 0.111 0.000 0.817 331 L CB -0.047 42.193 42.059 0.301 0.000 1.162 331 L HN 0.381 nan 8.230 nan 0.000 0.486 332 W N 0.916 122.485 121.300 0.449 0.000 2.231 332 W HA 0.058 4.718 4.660 -0.000 0.000 0.341 332 W C 0.509 177.328 176.519 0.500 0.000 1.298 332 W CA 0.002 57.555 57.345 0.348 0.000 1.266 332 W CB 0.155 29.661 29.460 0.078 0.000 1.172 332 W HN 0.287 nan 8.180 nan 0.000 0.568 333 K N 3.301 123.973 120.400 0.453 0.000 2.264 333 K HA 0.528 4.848 4.320 -0.000 0.000 0.277 333 K C 0.119 176.732 176.600 0.021 0.000 1.067 333 K CA -0.602 55.642 56.287 -0.072 0.000 0.900 333 K CB 0.447 32.717 32.500 -0.383 0.000 1.124 333 K HN 0.561 nan 8.250 nan 0.000 0.469 334 A N 5.072 127.881 122.820 -0.018 0.000 2.609 334 A HA -0.096 4.224 4.320 -0.000 0.000 0.232 334 A C 1.347 178.787 177.584 -0.239 0.000 1.041 334 A CA 0.120 52.122 52.037 -0.058 0.000 0.753 334 A CB 0.082 18.980 19.000 -0.171 0.000 0.966 334 A HN 0.916 nan 8.150 nan 0.000 0.510 335 M N 2.277 121.737 119.600 -0.234 0.000 2.213 335 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 335 M C 1.807 177.806 176.300 -0.502 0.000 1.062 335 M CA 1.887 56.926 55.300 -0.435 0.000 1.105 335 M CB -1.390 30.599 32.600 -1.019 0.000 1.385 335 M HN 1.002 nan 8.290 nan 0.000 0.417 336 H N -1.112 117.700 119.070 -0.430 0.000 2.563 336 H HA 0.079 4.635 4.556 -0.000 0.000 0.272 336 H C 0.994 176.241 175.328 -0.134 0.000 1.005 336 H CA 1.531 57.422 56.048 -0.261 0.000 1.171 336 H CB -0.652 29.025 29.762 -0.143 0.000 1.351 336 H HN 0.423 nan 8.280 nan 0.000 0.602 337 T N -2.418 111.874 114.554 -0.437 0.000 3.084 337 T HA 0.129 4.479 4.350 -0.000 0.000 0.270 337 T C 0.309 174.903 174.700 -0.175 0.000 1.008 337 T CA -0.588 61.328 62.100 -0.306 0.000 0.900 337 T CB 0.480 69.100 68.868 -0.414 0.000 1.084 337 T HN 0.099 nan 8.240 nan 0.000 0.538 338 Q N 1.585 121.313 119.800 -0.120 0.000 2.257 338 Q HA 0.350 4.689 4.340 -0.000 0.000 0.255 338 Q C 0.795 176.765 176.000 -0.050 0.000 0.920 338 Q CA -0.228 55.533 55.803 -0.069 0.000 0.927 338 Q CB 2.245 30.968 28.738 -0.025 0.000 1.229 338 Q HN 0.322 nan 8.270 nan 0.000 0.433 339 E N 2.384 122.543 120.200 -0.070 0.000 2.118 339 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 339 E C 1.466 178.003 176.600 -0.105 0.000 0.992 339 E CA 1.280 57.642 56.400 -0.064 0.000 0.804 339 E CB -0.131 29.533 29.700 -0.059 0.000 0.741 339 E HN 0.454 nan 8.360 nan 0.000 0.458 340 V N -0.433 119.354 119.914 -0.212 0.000 2.568 340 V HA -0.190 3.929 4.120 -0.000 0.000 0.253 340 V C 1.215 177.047 176.094 -0.438 0.000 1.072 340 V CA 1.781 63.853 62.300 -0.381 0.000 1.084 340 V CB -0.418 31.042 31.823 -0.605 0.000 0.676 340 V HN 0.396 nan 8.190 nan 0.000 0.469 341 F N 0.199 120.136 119.950 -0.020 0.000 2.668 341 F HA 0.347 4.874 4.527 -0.000 0.000 0.297 341 F C 1.045 176.865 175.800 0.034 0.000 1.124 341 F CA -0.376 57.643 58.000 0.031 0.000 1.353 341 F CB 0.024 39.035 39.000 0.019 0.000 0.992 341 F HN -0.030 nan 8.300 nan 0.000 0.524 342 K N 0.811 121.279 120.400 0.113 0.000 2.530 342 K HA 0.149 4.469 4.320 -0.000 0.000 0.280 342 K C 1.325 177.983 176.600 0.096 0.000 1.004 342 K CA 1.307 57.641 56.287 0.078 0.000 1.071 342 K CB 0.152 32.669 32.500 0.028 0.000 0.876 342 K HN 0.489 nan 8.250 nan 0.000 0.487 343 G N 2.061 110.911 108.800 0.083 0.000 2.299 343 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.237 343 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.237 343 G C 0.207 175.159 174.900 0.088 0.000 1.027 343 G CA 0.076 45.219 45.100 0.071 0.000 0.619 343 G HN 0.986 nan 8.290 nan 0.000 0.513 344 A N 0.510 123.419 122.820 0.148 0.000 2.425 344 A HA 0.574 4.894 4.320 -0.000 0.000 0.242 344 A C 0.600 178.257 177.584 0.121 0.000 1.077 344 A CA 1.153 53.287 52.037 0.162 0.000 0.781 344 A CB 0.330 19.510 19.000 0.300 0.000 1.020 344 A HN 0.874 nan 8.150 nan 0.000 0.494 345 K N 0.443 120.887 120.400 0.074 0.000 2.174 345 K HA 0.574 4.894 4.320 -0.000 0.000 0.275 345 K C -0.513 176.116 176.600 0.049 0.000 1.015 345 K CA 0.105 56.396 56.287 0.007 0.000 0.933 345 K CB 0.810 33.297 32.500 -0.023 0.000 1.025 345 K HN 0.899 nan 8.250 nan 0.000 0.463 346 A N 3.857 126.633 122.820 -0.073 0.000 2.427 346 A HA 0.430 4.750 4.320 -0.000 0.000 0.298 346 A C -1.994 175.441 177.584 -0.249 0.000 1.036 346 A CA -0.679 51.346 52.037 -0.020 0.000 0.701 346 A CB 0.685 19.709 19.000 0.040 0.000 1.250 346 A HN 0.676 nan 8.150 nan 0.000 0.412 347 Y N 2.110 122.382 120.300 -0.046 0.000 2.335 347 Y HA 0.614 5.164 4.550 -0.000 0.000 0.339 347 Y C 0.134 175.967 175.900 -0.112 0.000 0.987 347 Y CA -0.175 57.886 58.100 -0.065 0.000 1.140 347 Y CB 1.305 39.742 38.460 -0.040 0.000 1.173 347 Y HN 0.563 nan 8.280 nan 0.000 0.486 348 L N 2.609 123.801 121.223 -0.052 0.000 2.301 348 L HA 0.546 4.886 4.340 -0.000 0.000 0.264 348 L C -0.005 176.834 176.870 -0.051 0.000 1.016 348 L CA -0.951 53.817 54.840 -0.120 0.000 0.821 348 L CB 1.872 43.776 42.059 -0.258 0.000 1.346 348 L HN 0.623 nan 8.230 nan 0.000 0.429 349 N N -0.958 117.707 118.700 -0.059 0.000 2.082 349 N HA 0.184 4.924 4.740 -0.000 0.000 0.228 349 N C 0.733 176.210 175.510 -0.055 0.000 1.341 349 N CA 0.304 53.334 53.050 -0.034 0.000 0.873 349 N CB 1.304 39.786 38.487 -0.009 0.000 1.137 349 N HN 0.839 nan 8.380 nan 0.000 0.505 350 G N 0.585 109.337 108.800 -0.079 0.000 2.176 350 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.253 350 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.253 350 G C 0.846 175.654 174.900 -0.154 0.000 0.979 350 G CA 0.507 45.560 45.100 -0.079 0.000 0.641 350 G HN 0.358 nan 8.290 nan 0.000 0.530 351 N N 1.291 119.857 118.700 -0.223 0.000 2.106 351 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 351 N C 2.616 177.695 175.510 -0.718 0.000 1.029 351 N CA 2.077 54.817 53.050 -0.517 0.000 0.848 351 N CB -0.607 37.620 38.487 -0.434 0.000 1.007 351 N HN 0.775 nan 8.380 nan 0.000 0.423 352 S N 0.673 116.129 115.700 -0.407 0.000 2.399 352 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 352 S C 1.719 176.102 174.600 -0.362 0.000 1.022 352 S CA 0.886 58.755 58.200 -0.551 0.000 0.983 352 S CB -0.302 62.693 63.200 -0.340 0.000 0.803 352 S HN 0.325 nan 8.310 nan 0.000 0.480 353 E N 0.557 120.668 120.200 -0.149 0.000 2.107 353 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 353 E C 1.984 178.599 176.600 0.026 0.000 0.982 353 E CA 0.867 57.254 56.400 -0.022 0.000 0.809 353 E CB -0.238 29.477 29.700 0.026 0.000 0.756 353 E HN 0.433 nan 8.360 nan 0.000 0.459 354 L N 0.338 121.508 121.223 -0.087 0.000 2.056 354 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 354 L C 1.849 178.769 176.870 0.082 0.000 1.078 354 L CA 1.626 56.453 54.840 -0.022 0.000 0.749 354 L CB -0.452 41.549 42.059 -0.096 0.000 0.901 354 L HN 0.108 nan 8.230 nan 0.000 0.433 355 F N -1.766 118.157 119.950 -0.046 0.000 2.171 355 F HA -0.259 4.268 4.527 -0.000 0.000 0.300 355 F C 2.291 178.074 175.800 -0.030 0.000 1.090 355 F CA 0.967 58.912 58.000 -0.093 0.000 1.293 355 F CB -0.383 38.501 39.000 -0.193 0.000 1.013 355 F HN 0.187 nan 8.300 nan 0.000 0.486 356 F N 1.924 121.905 119.950 0.051 0.000 2.146 356 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 356 F C 2.676 178.516 175.800 0.067 0.000 1.096 356 F CA 1.735 59.775 58.000 0.066 0.000 1.275 356 F CB -0.441 38.577 39.000 0.030 0.000 1.008 356 F HN -0.008 nan 8.300 nan 0.000 0.480 357 Q N 0.014 119.872 119.800 0.096 0.000 2.167 357 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 357 Q C 1.429 177.432 176.000 0.006 0.000 0.970 357 Q CA 1.520 57.338 55.803 0.025 0.000 0.855 357 Q CB -0.468 28.358 28.738 0.146 0.000 0.911 357 Q HN 0.396 nan 8.270 nan 0.000 0.438 358 K N 0.605 121.022 120.400 0.028 0.000 2.358 358 K HA 0.227 4.547 4.320 -0.000 0.000 0.200 358 K C 0.387 176.956 176.600 -0.051 0.000 1.030 358 K CA 0.136 56.412 56.287 -0.018 0.000 1.097 358 K CB 1.245 33.754 32.500 0.015 0.000 0.862 358 K HN 0.214 nan 8.250 nan 0.000 0.534 359 G N 1.131 109.887 108.800 -0.072 0.000 2.437 359 G HA2 0.549 4.509 3.960 -0.000 0.000 0.319 359 G HA3 0.549 4.509 3.960 -0.000 0.000 0.319 359 G C -1.195 173.614 174.900 -0.151 0.000 1.158 359 G CA -0.307 44.727 45.100 -0.111 0.000 0.899 359 G HN 0.062 nan 8.290 nan 0.000 0.502 360 I N -0.383 120.076 120.570 -0.184 0.000 2.692 360 I HA 0.439 4.609 4.170 -0.000 0.000 0.293 360 I C -0.893 175.051 176.117 -0.289 0.000 1.200 360 I CA -1.032 60.142 61.300 -0.210 0.000 1.036 360 I CB 1.896 39.796 38.000 -0.167 0.000 1.258 360 I HN 0.580 nan 8.210 nan 0.000 0.421 361 C N 8.210 127.346 119.300 -0.274 0.000 2.255 361 C HA 0.687 5.147 4.460 -0.000 0.000 0.326 361 C C -0.246 174.597 174.990 -0.244 0.000 1.258 361 C CA -0.635 58.210 59.018 -0.289 0.000 1.676 361 C CB -1.084 26.504 27.740 -0.254 0.000 2.314 361 C HN 0.708 nan 8.230 nan 0.000 0.509 362 L N 6.975 128.029 121.223 -0.281 0.000 2.399 362 L HA 0.464 4.804 4.340 -0.000 0.000 0.265 362 L C -1.963 174.846 176.870 -0.103 0.000 1.089 362 L CA -1.818 52.846 54.840 -0.292 0.000 0.802 362 L CB 0.720 42.362 42.059 -0.696 0.000 1.180 362 L HN 0.417 nan 8.230 nan 0.000 0.454 363 P HA 0.026 nan 4.420 nan 0.000 0.263 363 P C -0.548 176.855 177.300 0.172 0.000 1.195 363 P CA 0.348 63.500 63.100 0.087 0.000 0.762 363 P CB 0.560 32.333 31.700 0.122 0.000 0.799 364 S N 1.326 117.073 115.700 0.078 0.000 2.941 364 S HA 0.243 4.713 4.470 -0.000 0.000 0.251 364 S C 0.762 175.332 174.600 -0.050 0.000 1.029 364 S CA -0.472 57.760 58.200 0.054 0.000 1.062 364 S CB 0.464 63.663 63.200 -0.001 0.000 0.977 364 S HN 0.597 nan 8.310 nan 0.000 0.552 365 G N 2.088 110.877 108.800 -0.019 0.000 2.340 365 G HA2 0.247 4.207 3.960 -0.000 0.000 0.245 365 G HA3 0.247 4.207 3.960 -0.000 0.000 0.245 365 G C 1.036 175.908 174.900 -0.048 0.000 1.294 365 G CA 0.216 45.289 45.100 -0.045 0.000 0.896 365 G HN 0.389 nan 8.290 nan 0.000 0.522 366 T N -0.276 114.223 114.554 -0.091 0.000 3.051 366 T HA 0.028 4.378 4.350 -0.000 0.000 0.269 366 T C 2.176 176.874 174.700 -0.004 0.000 1.127 366 T CA 1.250 63.308 62.100 -0.071 0.000 1.107 366 T CB 0.088 68.895 68.868 -0.103 0.000 0.898 366 T HN 0.635 nan 8.240 nan 0.000 0.517 367 A N 0.780 123.604 122.820 0.006 0.000 2.208 367 A HA 0.445 4.765 4.320 -0.000 0.000 0.209 367 A C 1.187 178.796 177.584 0.043 0.000 1.161 367 A CA -0.156 51.896 52.037 0.025 0.000 0.782 367 A CB -0.621 18.390 19.000 0.018 0.000 0.816 367 A HN 0.576 nan 8.150 nan 0.000 0.477 368 M N 1.626 121.259 119.600 0.056 0.000 2.239 368 M HA 0.144 4.624 4.480 -0.000 0.000 0.348 368 M C 0.687 177.067 176.300 0.134 0.000 1.239 368 M CA -0.095 55.251 55.300 0.077 0.000 1.114 368 M CB 0.870 33.521 32.600 0.084 0.000 1.641 368 M HN 0.443 nan 8.290 nan 0.000 0.453 369 S N 2.256 117.991 115.700 0.059 0.000 2.713 369 S HA 0.311 4.781 4.470 -0.000 0.000 0.283 369 S C 0.760 175.234 174.600 -0.209 0.000 1.161 369 S CA -0.943 57.254 58.200 -0.005 0.000 0.999 369 S CB 1.659 64.822 63.200 -0.062 0.000 1.039 369 S HN 0.827 nan 8.310 nan 0.000 0.548 370 K N 0.284 120.264 120.400 -0.699 0.000 2.103 370 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 370 K C 0.972 177.274 176.600 -0.497 0.000 1.048 370 K CA 1.922 57.458 56.287 -1.252 0.000 0.930 370 K CB -0.360 31.223 32.500 -1.528 0.000 0.716 370 K HN 0.654 nan 8.250 nan 0.000 0.444 371 D N 1.018 121.221 120.400 -0.327 0.000 2.117 371 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 371 D C 1.473 177.714 176.300 -0.099 0.000 0.982 371 D CA 1.012 54.899 54.000 -0.188 0.000 0.828 371 D CB -0.209 40.502 40.800 -0.149 0.000 0.967 371 D HN 0.292 nan 8.370 nan 0.000 0.464 372 D N 0.581 120.927 120.400 -0.091 0.000 2.117 372 D HA -0.102 4.537 4.640 -0.000 0.000 0.197 372 D C 2.297 178.573 176.300 -0.040 0.000 0.987 372 D CA 0.503 54.475 54.000 -0.046 0.000 0.829 372 D CB -0.113 40.676 40.800 -0.019 0.000 0.961 372 D HN 0.097 nan 8.370 nan 0.000 0.460 373 V N 0.608 120.492 119.914 -0.051 0.000 2.427 373 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 373 V C 2.181 178.270 176.094 -0.009 0.000 1.051 373 V CA 1.079 63.331 62.300 -0.079 0.000 1.048 373 V CB -0.606 31.161 31.823 -0.094 0.000 0.666 373 V HN 0.131 nan 8.190 nan 0.000 0.456 374 Y N 1.331 121.462 120.300 -0.281 0.000 2.145 374 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 374 Y C 2.632 178.317 175.900 -0.358 0.000 1.145 374 Y CA 1.775 59.466 58.100 -0.681 0.000 1.148 374 Y CB -0.113 37.843 38.460 -0.840 0.000 0.981 374 Y HN 0.235 nan 8.280 nan 0.000 0.507 375 E N 0.305 120.381 120.200 -0.207 0.000 2.051 375 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 375 E C 2.427 178.932 176.600 -0.158 0.000 0.991 375 E CA 1.651 57.932 56.400 -0.199 0.000 0.799 375 E CB -0.491 29.154 29.700 -0.091 0.000 0.748 375 E HN 0.576 nan 8.360 nan 0.000 0.449 376 I N 1.052 121.581 120.570 -0.070 0.000 2.226 376 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 376 I C 2.357 178.475 176.117 0.002 0.000 1.100 376 I CA 0.931 62.234 61.300 0.006 0.000 1.374 376 I CB -0.252 37.821 38.000 0.122 0.000 1.057 376 I HN -0.031 nan 8.210 nan 0.000 0.413 377 S N 0.190 115.895 115.700 0.008 0.000 2.382 377 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 377 S C 2.242 176.763 174.600 -0.132 0.000 1.027 377 S CA 1.236 59.446 58.200 0.018 0.000 0.991 377 S CB -0.148 63.118 63.200 0.111 0.000 0.823 377 S HN 0.302 nan 8.310 nan 0.000 0.469 378 K N 1.175 121.401 120.400 -0.289 0.000 2.057 378 K HA 0.143 4.463 4.320 -0.000 0.000 0.206 378 K C 2.079 178.582 176.600 -0.161 0.000 1.050 378 K CA 0.747 56.859 56.287 -0.292 0.000 0.935 378 K CB -0.939 31.328 32.500 -0.389 0.000 0.715 378 K HN 0.455 nan 8.250 nan 0.000 0.439 379 L N 0.029 121.177 121.223 -0.123 0.000 2.083 379 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 379 L C 2.377 179.214 176.870 -0.055 0.000 1.083 379 L CA 1.376 56.169 54.840 -0.077 0.000 0.752 379 L CB -0.556 41.468 42.059 -0.058 0.000 0.899 379 L HN 0.213 nan 8.230 nan 0.000 0.433 380 I N -0.277 120.265 120.570 -0.047 0.000 2.142 380 I HA -0.319 3.850 4.170 -0.000 0.000 0.240 380 I C 2.427 178.546 176.117 0.003 0.000 1.078 380 I CA 1.413 62.705 61.300 -0.015 0.000 1.343 380 I CB -0.255 37.722 38.000 -0.039 0.000 1.046 380 I HN 0.210 nan 8.210 nan 0.000 0.405 381 L N 0.947 122.145 121.223 -0.043 0.000 2.083 381 L HA -0.253 4.086 4.340 -0.000 0.000 0.209 381 L C 3.116 179.914 176.870 -0.120 0.000 1.083 381 L CA 1.748 56.517 54.840 -0.119 0.000 0.752 381 L CB -1.005 40.957 42.059 -0.162 0.000 0.899 381 L HN 0.268 nan 8.230 nan 0.000 0.433 382 K N -0.330 120.018 120.400 -0.087 0.000 2.057 382 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 382 K C 2.277 178.849 176.600 -0.046 0.000 1.050 382 K CA 1.708 57.954 56.287 -0.069 0.000 0.935 382 K CB -1.228 31.235 32.500 -0.063 0.000 0.715 382 K HN 0.264 nan 8.250 nan 0.000 0.439 383 S N 0.796 116.478 115.700 -0.030 0.000 2.370 383 S HA -0.106 4.364 4.470 -0.000 0.000 0.226 383 S C 1.921 176.521 174.600 -0.001 0.000 1.033 383 S CA 1.627 59.821 58.200 -0.009 0.000 1.011 383 S CB -0.548 62.655 63.200 0.005 0.000 0.852 383 S HN 0.684 nan 8.310 nan 0.000 0.457 384 I N -2.082 118.487 120.570 -0.001 0.000 3.684 384 I HA 0.402 4.572 4.170 -0.000 0.000 0.304 384 I C 0.522 176.620 176.117 -0.032 0.000 1.278 384 I CA 0.242 61.540 61.300 -0.003 0.000 1.272 384 I CB -1.405 36.595 38.000 0.001 0.000 1.029 384 I HN 0.411 nan 8.210 nan 0.000 0.458 385 K N 0.000 120.370 120.400 -0.051 0.000 2.780 385 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 385 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 385 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 385 K HN 0.000 nan 8.250 nan 0.000 0.543