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 3a5k_1_A DATA FIRST_RESID 3 DATA SEQUENCE MEKEFEQIDK SGSWAAIYQD IRHEASDFPC RVAKLPKNKN RNRYRDVSPF DATA SEQUENCE DHSRIKLHQE DNDYINASLI KMEEAQRSYI LTQGPLPNTC GHFWEMVWEQ DATA SEQUENCE KSRGVVMLNR VMEKGSLKWA QYWPQKEEKE MIFEDTNLKL TLISEDIKSY DATA SEQUENCE YTVRQLELEN LTTQETREIL HFHYTTWPDF GVPESPASFL NFLFKVRESG DATA SEQUENCE SLSPEHGPVV VHCSAGIGRS GTFCLADTCL LLMDKRKDPS SVDIKKVLLE DATA SEQUENCE MRKFRMGLIQ TADQLRFSYL AVIEGAKFIM G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.399 176.300 0.164 0.000 1.140 3 M CA 0.000 55.363 55.300 0.105 0.000 0.988 3 M CB 0.000 32.645 32.600 0.075 0.000 1.302 4 E N 2.228 122.497 120.200 0.114 0.000 2.150 4 E HA -0.192 2.442 4.350 -2.861 0.000 0.193 4 E C 1.725 178.441 176.600 0.193 0.000 0.985 4 E CA 2.029 58.505 56.400 0.126 0.000 0.814 4 E CB 0.220 29.944 29.700 0.040 0.000 0.752 4 E HN 0.563 nan 8.360 nan 0.000 0.466 5 K N 1.507 121.990 120.400 0.137 0.000 2.103 5 K HA -0.184 2.420 4.320 -2.861 0.000 0.204 5 K C 1.826 178.505 176.600 0.132 0.000 1.052 5 K CA 1.965 58.326 56.287 0.123 0.000 0.945 5 K CB -0.611 31.934 32.500 0.075 0.000 0.722 5 K HN 0.315 nan 8.250 nan 0.000 0.443 6 E N -0.128 120.155 120.200 0.138 0.000 2.085 6 E HA -0.221 2.412 4.350 -2.861 0.000 0.194 6 E C 1.853 178.528 176.600 0.124 0.000 0.994 6 E CA 1.115 57.581 56.400 0.110 0.000 0.801 6 E CB -0.345 29.433 29.700 0.131 0.000 0.743 6 E HN 0.366 nan 8.360 nan 0.000 0.453 7 F N 1.666 121.686 119.950 0.117 0.000 2.095 7 F HA -0.190 2.621 4.527 -2.860 0.000 0.298 7 F C 2.102 177.973 175.800 0.118 0.000 1.104 7 F CA 2.137 60.249 58.000 0.186 0.000 1.232 7 F CB -0.043 39.136 39.000 0.298 0.000 0.987 7 F HN 0.045 nan 8.300 nan 0.000 0.475 8 E N -0.472 119.941 120.200 0.354 0.000 2.110 8 E HA -0.308 2.325 4.350 -2.861 0.000 0.193 8 E C 2.056 178.665 176.600 0.016 0.000 0.988 8 E CA 1.291 57.808 56.400 0.196 0.000 0.804 8 E CB -0.224 29.594 29.700 0.197 0.000 0.745 8 E HN 0.503 nan 8.360 nan 0.000 0.458 9 Q N 1.173 120.962 119.800 -0.018 0.000 2.079 9 Q HA -0.154 2.469 4.340 -2.861 0.000 0.200 9 Q C 1.836 177.710 176.000 -0.211 0.000 0.974 9 Q CA 1.583 57.333 55.803 -0.088 0.000 0.840 9 Q CB -0.289 28.411 28.738 -0.064 0.000 0.898 9 Q HN 0.346 nan 8.270 nan 0.000 0.430 10 I N 0.578 120.922 120.570 -0.377 0.000 2.226 10 I HA -0.245 2.209 4.170 -2.861 0.000 0.245 10 I C 1.740 177.483 176.117 -0.624 0.000 1.100 10 I CA 1.339 62.215 61.300 -0.706 0.000 1.374 10 I CB -0.529 36.623 38.000 -1.413 0.000 1.057 10 I HN 0.229 nan 8.210 nan 0.000 0.413 11 D N 1.173 121.344 120.400 -0.382 0.000 2.092 11 D HA -0.215 2.708 4.640 -2.861 0.000 0.193 11 D C 2.092 178.349 176.300 -0.072 0.000 0.994 11 D CA 1.323 55.269 54.000 -0.090 0.000 0.828 11 D CB -0.197 40.595 40.800 -0.013 0.000 0.963 11 D HN 0.043 nan 8.370 nan 0.000 0.450 12 K N 0.609 120.964 120.400 -0.075 0.000 2.103 12 K HA -0.008 2.596 4.320 -2.861 0.000 0.207 12 K C 1.958 178.519 176.600 -0.066 0.000 1.048 12 K CA 1.207 57.466 56.287 -0.046 0.000 0.930 12 K CB -0.670 31.809 32.500 -0.036 0.000 0.716 12 K HN -0.087 nan 8.250 nan 0.000 0.444 13 S N -0.776 114.855 115.700 -0.115 0.000 2.461 13 S HA 0.101 2.854 4.470 -2.861 0.000 0.228 13 S C 0.680 175.213 174.600 -0.112 0.000 1.005 13 S CA 0.853 58.980 58.200 -0.122 0.000 0.942 13 S CB -0.449 62.643 63.200 -0.181 0.000 0.776 13 S HN 0.670 nan 8.310 nan 0.000 0.514 14 G N 1.884 110.614 108.800 -0.118 0.000 2.350 14 G HA2 -0.249 1.995 3.960 -2.861 0.000 0.298 14 G HA3 -0.249 1.995 3.960 -2.861 0.000 0.298 14 G C 0.305 175.141 174.900 -0.106 0.000 1.037 14 G CA 0.548 45.608 45.100 -0.068 0.000 1.074 14 G HN 0.782 nan 8.290 nan 0.000 0.511 15 S N -2.430 113.115 115.700 -0.259 0.000 2.754 15 S HA 0.257 3.010 4.470 -2.861 0.000 0.247 15 S C 1.281 175.732 174.600 -0.248 0.000 1.031 15 S CA 0.223 58.289 58.200 -0.223 0.000 1.014 15 S CB -0.154 62.906 63.200 -0.233 0.000 0.918 15 S HN 0.518 nan 8.310 nan 0.000 0.519 16 W N 2.072 123.309 121.300 -0.104 0.000 2.335 16 W HA -0.043 2.904 4.660 -2.855 0.000 0.311 16 W C 2.706 179.219 176.519 -0.010 0.000 1.213 16 W CA 1.204 58.483 57.345 -0.111 0.000 1.274 16 W CB -0.337 29.034 29.460 -0.149 0.000 1.148 16 W HN 0.516 nan 8.180 nan 0.000 0.498 17 A N 0.287 123.240 122.820 0.222 0.000 1.933 17 A HA -0.115 2.489 4.320 -2.861 0.000 0.218 17 A C 2.021 179.707 177.584 0.169 0.000 1.175 17 A CA 2.330 54.493 52.037 0.211 0.000 0.628 17 A CB -1.276 17.807 19.000 0.137 0.000 0.814 17 A HN 0.221 nan 8.150 nan 0.000 0.444 18 A N -0.304 122.559 122.820 0.072 0.000 1.898 18 A HA -0.029 2.574 4.320 -2.861 0.000 0.216 18 A C 2.123 179.728 177.584 0.035 0.000 1.181 18 A CA 1.466 53.517 52.037 0.024 0.000 0.620 18 A CB -0.502 18.481 19.000 -0.028 0.000 0.819 18 A HN 0.491 nan 8.150 nan 0.000 0.442 19 I N -2.143 118.453 120.570 0.044 0.000 2.353 19 I HA -0.190 2.264 4.170 -2.861 0.000 0.248 19 I C 2.432 178.648 176.117 0.166 0.000 1.119 19 I CA 1.275 62.610 61.300 0.059 0.000 1.417 19 I CB -0.294 37.693 38.000 -0.022 0.000 1.078 19 I HN 0.517 nan 8.210 nan 0.000 0.421 20 Y N 1.879 122.244 120.300 0.109 0.000 2.181 20 Y HA -0.264 2.571 4.550 -2.860 0.000 0.288 20 Y C 2.617 178.579 175.900 0.104 0.000 1.146 20 Y CA 1.536 59.715 58.100 0.132 0.000 1.164 20 Y CB -0.233 38.312 38.460 0.141 0.000 0.982 20 Y HN 0.158 nan 8.280 nan 0.000 0.515 21 Q N 0.128 119.899 119.800 -0.049 0.000 2.167 21 Q HA -0.159 2.464 4.340 -2.861 0.000 0.202 21 Q C 1.773 177.735 176.000 -0.064 0.000 0.970 21 Q CA 1.464 57.192 55.803 -0.125 0.000 0.855 21 Q CB -0.411 28.308 28.738 -0.033 0.000 0.911 21 Q HN 0.569 nan 8.270 nan 0.000 0.438 22 D N 0.744 121.138 120.400 -0.010 0.000 2.123 22 D HA -0.125 2.799 4.640 -2.861 0.000 0.196 22 D C 2.050 178.392 176.300 0.070 0.000 0.992 22 D CA 0.830 54.854 54.000 0.041 0.000 0.833 22 D CB -0.200 40.629 40.800 0.047 0.000 0.954 22 D HN 0.256 nan 8.370 nan 0.000 0.455 23 I N 0.731 121.318 120.570 0.028 0.000 2.163 23 I HA -0.267 2.187 4.170 -2.861 0.000 0.243 23 I C 2.499 178.595 176.117 -0.034 0.000 1.085 23 I CA 1.156 62.471 61.300 0.024 0.000 1.347 23 I CB -0.163 37.881 38.000 0.073 0.000 1.044 23 I HN -0.079 nan 8.210 nan 0.000 0.408 24 R N -0.554 119.855 120.500 -0.151 0.000 2.120 24 R HA -0.194 2.429 4.340 -2.861 0.000 0.234 24 R C 2.392 178.679 176.300 -0.021 0.000 1.123 24 R CA 1.262 57.285 56.100 -0.128 0.000 0.975 24 R CB -0.606 29.562 30.300 -0.220 0.000 0.866 24 R HN 0.557 nan 8.270 nan 0.000 0.446 25 H N 1.214 120.234 119.070 -0.083 0.000 2.363 25 H HA -0.036 2.803 4.556 -2.861 0.000 0.301 25 H C 1.104 176.406 175.328 -0.043 0.000 1.074 25 H CA 1.341 57.356 56.048 -0.055 0.000 1.354 25 H CB 0.349 30.083 29.762 -0.047 0.000 1.397 25 H HN 0.252 nan 8.280 nan 0.000 0.516 26 E N 0.721 120.863 120.200 -0.097 0.000 2.358 26 E HA 0.127 2.761 4.350 -2.861 0.000 0.195 26 E C 0.770 177.300 176.600 -0.117 0.000 1.010 26 E CA 0.104 56.418 56.400 -0.144 0.000 0.856 26 E CB 0.240 29.940 29.700 0.001 0.000 0.795 26 E HN 0.401 nan 8.360 nan 0.000 0.504 27 A N 1.282 124.058 122.820 -0.073 0.000 2.466 27 A HA 0.120 2.724 4.320 -2.861 0.000 0.238 27 A C 0.439 177.958 177.584 -0.107 0.000 1.074 27 A CA -0.176 51.841 52.037 -0.033 0.000 0.774 27 A CB 0.437 19.449 19.000 0.020 0.000 1.015 27 A HN 0.038 nan 8.150 nan 0.000 0.498 28 S N 0.380 116.008 115.700 -0.119 0.000 2.573 28 S HA 0.246 2.999 4.470 -2.861 0.000 0.277 28 S C -0.154 174.196 174.600 -0.416 0.000 1.346 28 S CA 0.130 58.102 58.200 -0.381 0.000 1.034 28 S CB 0.367 63.324 63.200 -0.404 0.000 0.879 28 S HN 0.720 nan 8.310 nan 0.000 0.528 29 D N 0.914 120.886 120.400 -0.713 0.000 2.620 29 D HA 0.519 3.442 4.640 -2.861 0.000 0.252 29 D C -1.362 174.450 176.300 -0.813 0.000 1.207 29 D CA -0.330 53.389 54.000 -0.468 0.000 0.884 29 D CB 0.428 41.080 40.800 -0.246 0.000 1.262 29 D HN 0.299 nan 8.370 nan 0.000 0.552 30 F N 2.543 122.238 119.950 -0.425 0.000 2.603 30 F HA 0.523 3.333 4.527 -2.862 0.000 0.317 30 F C -1.704 174.077 175.800 -0.031 0.000 1.066 30 F CA -1.984 55.791 58.000 -0.376 0.000 0.941 30 F CB 1.963 40.532 39.000 -0.719 0.000 1.291 30 F HN 0.099 nan 8.300 nan 0.000 0.472 31 P HA 0.102 nan 4.420 nan 0.000 0.271 31 P C -0.699 176.780 177.300 0.298 0.000 1.218 31 P CA -0.256 62.976 63.100 0.221 0.000 0.780 31 P CB 0.666 32.455 31.700 0.148 0.000 0.901 32 C N 2.498 121.940 119.300 0.236 0.000 2.814 32 C HA 0.284 3.027 4.460 -2.861 0.000 0.242 32 C C 2.089 177.142 174.990 0.105 0.000 1.704 32 C CA -0.382 58.754 59.018 0.196 0.000 1.608 32 C CB -1.553 26.294 27.740 0.178 0.000 2.939 32 C HN 0.737 nan 8.230 nan 0.000 0.512 33 R N 0.878 121.434 120.500 0.093 0.000 2.081 33 R HA -0.096 2.527 4.340 -2.861 0.000 0.235 33 R C 1.665 177.966 176.300 0.000 0.000 1.131 33 R CA 1.773 57.899 56.100 0.044 0.000 0.960 33 R CB -0.047 30.282 30.300 0.048 0.000 0.856 33 R HN 0.445 nan 8.270 nan 0.000 0.436 34 V N 1.200 121.123 119.914 0.015 0.000 2.343 34 V HA -0.203 2.200 4.120 -2.861 0.000 0.247 34 V C 2.553 178.484 176.094 -0.271 0.000 1.051 34 V CA 1.842 64.114 62.300 -0.048 0.000 1.036 34 V CB -0.793 31.069 31.823 0.065 0.000 0.654 34 V HN 0.540 nan 8.190 nan 0.000 0.451 35 A N -0.317 122.363 122.820 -0.232 0.000 1.940 35 A HA -0.200 2.404 4.320 -2.861 0.000 0.219 35 A C 2.075 179.473 177.584 -0.310 0.000 1.176 35 A CA 1.608 53.379 52.037 -0.444 0.000 0.631 35 A CB -0.334 18.664 19.000 -0.003 0.000 0.814 35 A HN 0.415 nan 8.150 nan 0.000 0.446 36 K N -0.255 120.056 120.400 -0.148 0.000 2.444 36 K HA 0.255 2.859 4.320 -2.861 0.000 0.193 36 K C 0.184 176.725 176.600 -0.098 0.000 1.024 36 K CA -0.075 56.157 56.287 -0.092 0.000 1.077 36 K CB -0.563 31.920 32.500 -0.029 0.000 0.833 36 K HN 0.497 nan 8.250 nan 0.000 0.517 37 L N 2.079 123.220 121.223 -0.137 0.000 2.490 37 L HA 0.012 2.636 4.340 -2.861 0.000 0.274 37 L C -1.134 175.678 176.870 -0.096 0.000 1.201 37 L CA -1.228 53.552 54.840 -0.101 0.000 0.869 37 L CB 0.124 42.121 42.059 -0.105 0.000 1.123 37 L HN -0.097 nan 8.230 nan 0.000 0.484 38 P HA -0.239 nan 4.420 nan 0.000 0.216 38 P C 1.293 178.565 177.300 -0.048 0.000 1.154 38 P CA 1.324 64.396 63.100 -0.047 0.000 0.865 38 P CB 0.012 31.695 31.700 -0.029 0.000 0.789 39 K N -0.947 119.426 120.400 -0.045 0.000 2.362 39 K HA -0.164 2.440 4.320 -2.861 0.000 0.202 39 K C 0.902 177.473 176.600 -0.048 0.000 1.045 39 K CA 1.571 57.836 56.287 -0.037 0.000 0.936 39 K CB -0.569 31.917 32.500 -0.025 0.000 0.747 39 K HN 0.099 nan 8.250 nan 0.000 0.467 40 N N 0.691 119.327 118.700 -0.106 0.000 2.205 40 N HA 0.071 3.095 4.740 -2.861 0.000 0.201 40 N C 0.509 175.961 175.510 -0.097 0.000 1.128 40 N CA 0.085 53.050 53.050 -0.141 0.000 0.867 40 N CB 0.546 38.748 38.487 -0.475 0.000 0.996 40 N HN 0.267 nan 8.380 nan 0.000 0.503 41 K N 1.413 121.770 120.400 -0.072 0.000 2.044 41 K HA -0.136 2.468 4.320 -2.861 0.000 0.210 41 K C 1.122 177.706 176.600 -0.028 0.000 1.049 41 K CA 1.597 57.853 56.287 -0.050 0.000 0.927 41 K CB -0.044 32.434 32.500 -0.038 0.000 0.713 41 K HN 0.263 nan 8.250 nan 0.000 0.443 42 N N 0.607 119.299 118.700 -0.014 0.000 2.515 42 N HA -0.097 2.926 4.740 -2.861 0.000 0.191 42 N C 0.697 176.218 175.510 0.017 0.000 1.182 42 N CA 0.617 53.661 53.050 -0.010 0.000 0.879 42 N CB 0.061 38.544 38.487 -0.007 0.000 0.984 42 N HN 0.136 nan 8.380 nan 0.000 0.453 43 R N -0.824 119.715 120.500 0.064 0.000 2.397 43 R HA 0.233 2.857 4.340 -2.861 0.000 0.241 43 R C -0.516 175.866 176.300 0.136 0.000 0.914 43 R CA -0.253 55.932 56.100 0.142 0.000 1.071 43 R CB 0.218 30.698 30.300 0.301 0.000 1.116 43 R HN 0.159 nan 8.270 nan 0.000 0.524 44 N N 1.066 119.807 118.700 0.068 0.000 2.408 44 N HA 0.099 3.122 4.740 -2.861 0.000 0.280 44 N C 0.273 175.730 175.510 -0.089 0.000 1.002 44 N CA -0.145 52.927 53.050 0.037 0.000 0.907 44 N CB 2.010 40.528 38.487 0.053 0.000 1.161 44 N HN 0.050 nan 8.380 nan 0.000 0.488 45 R N 2.133 122.532 120.500 -0.168 0.000 2.093 45 R HA 0.006 2.629 4.340 -2.861 0.000 0.224 45 R C -0.394 175.550 176.300 -0.593 0.000 1.101 45 R CA 1.210 57.033 56.100 -0.462 0.000 0.979 45 R CB 0.239 30.184 30.300 -0.592 0.000 0.877 45 R HN 0.543 nan 8.270 nan 0.000 0.441 46 Y N -0.652 119.639 120.300 -0.016 0.000 2.346 46 Y HA 0.317 3.149 4.550 -2.863 0.000 0.332 46 Y C 0.654 176.559 175.900 0.009 0.000 0.985 46 Y CA -1.003 57.098 58.100 0.002 0.000 1.112 46 Y CB 1.757 40.230 38.460 0.022 0.000 1.170 46 Y HN -0.179 nan 8.280 nan 0.000 0.447 47 R N 1.119 121.708 120.500 0.148 0.000 2.159 47 R HA -0.174 2.450 4.340 -2.861 0.000 0.237 47 R C 0.775 177.132 176.300 0.094 0.000 1.131 47 R CA 2.113 58.267 56.100 0.090 0.000 0.982 47 R CB 0.085 30.423 30.300 0.064 0.000 0.868 47 R HN 0.838 nan 8.270 nan 0.000 0.453 48 D N -1.323 119.147 120.400 0.117 0.000 2.363 48 D HA 0.016 2.939 4.640 -2.861 0.000 0.214 48 D C -0.465 175.876 176.300 0.068 0.000 1.093 48 D CA -0.009 54.038 54.000 0.079 0.000 0.837 48 D CB 0.459 41.295 40.800 0.059 0.000 0.948 48 D HN -0.063 nan 8.370 nan 0.000 0.507 49 V N 0.644 120.618 119.914 0.101 0.000 2.357 49 V HA 0.446 2.849 4.120 -2.861 0.000 0.281 49 V C -0.399 175.738 176.094 0.072 0.000 1.015 49 V CA -0.587 61.757 62.300 0.073 0.000 0.827 49 V CB 1.320 33.206 31.823 0.105 0.000 1.018 49 V HN 0.036 nan 8.190 nan 0.000 0.432 50 S N 5.978 121.689 115.700 0.018 0.000 2.570 50 S HA 0.719 3.472 4.470 -2.861 0.000 0.286 50 S C -2.855 171.706 174.600 -0.065 0.000 1.099 50 S CA -1.136 57.086 58.200 0.035 0.000 0.913 50 S CB 2.866 66.099 63.200 0.056 0.000 1.085 50 S HN 0.583 nan 8.310 nan 0.000 0.480 51 P HA 0.332 nan 4.420 nan 0.000 0.284 51 P C -0.886 176.407 177.300 -0.011 0.000 1.253 51 P CA -0.449 62.597 63.100 -0.090 0.000 0.800 51 P CB 0.220 31.919 31.700 -0.002 0.000 0.961 52 F N 1.256 121.230 119.950 0.041 0.000 2.553 52 F HA -0.038 2.773 4.527 -2.860 0.000 0.356 52 F C 1.930 177.716 175.800 -0.023 0.000 1.142 52 F CA -0.209 57.804 58.000 0.022 0.000 1.322 52 F CB 0.111 39.070 39.000 -0.068 0.000 1.126 52 F HN 0.315 nan 8.300 nan 0.000 0.599 53 D N 0.766 121.311 120.400 0.241 0.000 2.149 53 D HA -0.240 2.684 4.640 -2.861 0.000 0.198 53 D C 1.913 178.276 176.300 0.105 0.000 0.990 53 D CA 2.200 56.291 54.000 0.151 0.000 0.839 53 D CB -0.503 40.380 40.800 0.139 0.000 0.948 53 D HN 0.754 nan 8.370 nan 0.000 0.460 54 H N 0.268 119.376 119.070 0.063 0.000 2.389 54 H HA 0.014 2.854 4.556 -2.861 0.000 0.299 54 H C 1.613 176.974 175.328 0.055 0.000 1.081 54 H CA 1.978 58.013 56.048 -0.022 0.000 1.345 54 H CB -0.307 29.319 29.762 -0.227 0.000 1.393 54 H HN 0.077 nan 8.280 nan 0.000 0.520 55 S N 0.614 116.115 115.700 -0.333 0.000 2.559 55 S HA 0.124 2.877 4.470 -2.861 0.000 0.226 55 S C 0.815 175.417 174.600 0.003 0.000 1.000 55 S CA -0.655 57.502 58.200 -0.072 0.000 0.948 55 S CB -0.105 63.077 63.200 -0.030 0.000 0.870 55 S HN 0.638 nan 8.310 nan 0.000 0.497 56 R N 1.370 121.870 120.500 0.000 0.000 2.679 56 R HA 0.244 2.868 4.340 -2.861 0.000 0.268 56 R C -0.294 176.001 176.300 -0.008 0.000 1.044 56 R CA -0.442 55.657 56.100 -0.001 0.000 1.105 56 R CB 0.096 30.416 30.300 0.032 0.000 0.989 56 R HN 0.110 nan 8.270 nan 0.000 0.447 57 I N 2.680 123.219 120.570 -0.051 0.000 2.496 57 I HA 0.089 2.542 4.170 -2.861 0.000 0.285 57 I C 0.459 176.542 176.117 -0.056 0.000 1.080 57 I CA -0.190 61.080 61.300 -0.051 0.000 1.404 57 I CB 0.948 38.891 38.000 -0.096 0.000 1.403 57 I HN 0.636 nan 8.210 nan 0.000 0.539 58 K N 6.773 127.175 120.400 0.005 0.000 2.211 58 K HA 0.491 3.094 4.320 -2.861 0.000 0.275 58 K C -0.534 176.102 176.600 0.060 0.000 1.024 58 K CA -0.652 55.654 56.287 0.031 0.000 0.887 58 K CB 1.419 33.962 32.500 0.072 0.000 1.084 58 K HN 0.411 nan 8.250 nan 0.000 0.463 59 L N 3.547 124.772 121.223 0.004 0.000 2.426 59 L HA 0.087 2.710 4.340 -2.861 0.000 0.271 59 L C 1.467 178.432 176.870 0.158 0.000 1.169 59 L CA -0.101 54.742 54.840 0.004 0.000 0.836 59 L CB 0.271 42.292 42.059 -0.063 0.000 1.112 59 L HN 0.765 nan 8.230 nan 0.000 0.465 60 H N 0.388 119.466 119.070 0.015 0.000 2.470 60 H HA 0.012 2.852 4.556 -2.860 0.000 0.289 60 H C 0.464 175.809 175.328 0.027 0.000 1.033 60 H CA -0.073 55.992 56.048 0.028 0.000 1.331 60 H CB 0.358 30.150 29.762 0.051 0.000 1.414 60 H HN 0.628 nan 8.280 nan 0.000 0.545 61 Q N 0.686 120.573 119.800 0.145 0.000 2.526 61 Q HA -0.030 2.594 4.340 -2.861 0.000 0.207 61 Q C 1.513 177.552 176.000 0.064 0.000 1.078 61 Q CA -0.044 55.815 55.803 0.094 0.000 1.041 61 Q CB 0.980 29.763 28.738 0.076 0.000 1.228 61 Q HN 0.406 nan 8.270 nan 0.000 0.603 62 E N 0.545 120.776 120.200 0.051 0.000 2.060 62 E HA -0.205 2.428 4.350 -2.861 0.000 0.189 62 E C 0.942 177.561 176.600 0.032 0.000 0.974 62 E CA 1.227 57.651 56.400 0.040 0.000 0.808 62 E CB 0.072 29.793 29.700 0.036 0.000 0.768 62 E HN 0.692 nan 8.360 nan 0.000 0.453 63 D N 0.628 121.048 120.400 0.033 0.000 2.106 63 D HA -0.159 2.764 4.640 -2.861 0.000 0.191 63 D C 0.132 176.444 176.300 0.021 0.000 0.997 63 D CA 1.371 55.388 54.000 0.029 0.000 0.834 63 D CB 0.197 41.021 40.800 0.039 0.000 0.956 63 D HN 0.085 nan 8.370 nan 0.000 0.448 64 N N -1.050 117.656 118.700 0.010 0.000 2.929 64 N HA 0.002 3.026 4.740 -2.861 0.000 0.245 64 N C -1.614 173.887 175.510 -0.014 0.000 1.081 64 N CA -0.330 52.724 53.050 0.007 0.000 1.048 64 N CB 1.108 39.598 38.487 0.005 0.000 1.629 64 N HN -0.059 nan 8.380 nan 0.000 0.598 65 D N 1.590 122.003 120.400 0.022 0.000 2.325 65 D HA 0.030 2.953 4.640 -2.861 0.000 0.225 65 D C -0.074 176.221 176.300 -0.008 0.000 1.096 65 D CA 0.046 54.051 54.000 0.008 0.000 0.844 65 D CB -0.423 40.402 40.800 0.041 0.000 0.925 65 D HN 0.438 nan 8.370 nan 0.000 0.513 66 Y N 0.995 121.233 120.300 -0.103 0.000 2.336 66 Y HA 0.453 3.287 4.550 -2.859 0.000 0.335 66 Y C -0.606 175.218 175.900 -0.127 0.000 1.046 66 Y CA -0.936 57.111 58.100 -0.088 0.000 1.198 66 Y CB 0.515 38.938 38.460 -0.061 0.000 1.182 66 Y HN 0.004 nan 8.280 nan 0.000 0.502 67 I N 6.069 126.055 120.570 -0.972 0.000 2.769 67 I HA 0.313 2.767 4.170 -2.861 0.000 0.298 67 I C -1.112 174.382 176.117 -1.038 0.000 1.128 67 I CA -0.972 59.858 61.300 -0.783 0.000 1.031 67 I CB 1.649 39.437 38.000 -0.354 0.000 1.235 67 I HN 0.638 nan 8.210 nan 0.000 0.423 68 N N 6.109 124.459 118.700 -0.583 0.000 2.605 68 N HA 0.481 3.505 4.740 -2.861 0.000 0.258 68 N C -1.291 174.121 175.510 -0.163 0.000 1.156 68 N CA 0.208 53.103 53.050 -0.258 0.000 1.008 68 N CB 0.248 38.741 38.487 0.009 0.000 1.354 68 N HN 0.679 nan 8.380 nan 0.000 0.509 69 A N 1.622 124.333 122.820 -0.182 0.000 2.566 69 A HA 0.628 3.231 4.320 -2.861 0.000 0.297 69 A C -1.050 176.484 177.584 -0.083 0.000 1.059 69 A CA -0.653 51.315 52.037 -0.115 0.000 0.691 69 A CB 1.109 20.016 19.000 -0.155 0.000 1.282 69 A HN 0.346 nan 8.150 nan 0.000 0.401 70 S N 0.558 116.238 115.700 -0.033 0.000 2.526 70 S HA 0.632 3.386 4.470 -2.861 0.000 0.293 70 S C -0.940 173.679 174.600 0.033 0.000 1.092 70 S CA -0.531 57.670 58.200 0.003 0.000 0.980 70 S CB 1.592 64.805 63.200 0.021 0.000 1.048 70 S HN 1.082 nan 8.310 nan 0.000 0.483 71 L N 3.880 125.132 121.223 0.048 0.000 2.281 71 L HA 0.496 3.119 4.340 -2.861 0.000 0.285 71 L C -1.209 175.668 176.870 0.011 0.000 1.074 71 L CA -0.135 54.723 54.840 0.029 0.000 0.817 71 L CB 0.083 42.154 42.059 0.020 0.000 1.168 71 L HN 0.471 nan 8.230 nan 0.000 0.434 72 I N 5.513 126.052 120.570 -0.051 0.000 2.307 72 I HA 0.323 2.776 4.170 -2.861 0.000 0.289 72 I C 0.010 175.868 176.117 -0.431 0.000 1.021 72 I CA -0.363 60.777 61.300 -0.266 0.000 1.224 72 I CB 0.804 38.832 38.000 0.046 0.000 1.376 72 I HN 0.623 nan 8.210 nan 0.000 0.470 73 K N 7.347 127.154 120.400 -0.988 0.000 2.389 73 K HA 0.455 3.058 4.320 -2.861 0.000 0.261 73 K C -0.843 175.497 176.600 -0.433 0.000 1.014 73 K CA -0.574 55.399 56.287 -0.523 0.000 0.920 73 K CB 0.808 33.108 32.500 -0.333 0.000 1.149 73 K HN 0.351 nan 8.250 nan 0.000 0.444 74 M N 4.048 123.533 119.600 -0.191 0.000 2.206 74 M HA 0.087 2.850 4.480 -2.861 0.000 0.353 74 M C 0.924 177.211 176.300 -0.022 0.000 1.242 74 M CA 0.076 55.349 55.300 -0.046 0.000 1.179 74 M CB 0.644 33.277 32.600 0.055 0.000 1.374 74 M HN 0.761 nan 8.290 nan 0.000 0.427 75 E N 2.648 122.858 120.200 0.018 0.000 2.038 75 E HA -0.234 2.399 4.350 -2.861 0.000 0.195 75 E C 1.412 178.022 176.600 0.017 0.000 1.000 75 E CA 1.785 58.199 56.400 0.024 0.000 0.803 75 E CB 0.295 30.035 29.700 0.065 0.000 0.750 75 E HN 0.780 nan 8.360 nan 0.000 0.448 76 E N -0.349 119.871 120.200 0.033 0.000 2.072 76 E HA -0.128 2.506 4.350 -2.861 0.000 0.190 76 E C 1.878 178.485 176.600 0.011 0.000 0.982 76 E CA 0.806 57.221 56.400 0.024 0.000 0.803 76 E CB -0.108 29.613 29.700 0.034 0.000 0.755 76 E HN 0.296 nan 8.360 nan 0.000 0.453 77 A N 0.480 123.309 122.820 0.016 0.000 2.067 77 A HA -0.139 2.464 4.320 -2.861 0.000 0.219 77 A C 0.848 178.417 177.584 -0.024 0.000 1.158 77 A CA 1.067 53.107 52.037 0.005 0.000 0.661 77 A CB -0.266 18.754 19.000 0.032 0.000 0.801 77 A HN 0.452 nan 8.150 nan 0.000 0.452 78 Q N -2.173 117.607 119.800 -0.035 0.000 2.470 78 Q HA -0.210 2.414 4.340 -2.861 0.000 0.294 78 Q C -0.110 175.828 176.000 -0.104 0.000 1.356 78 Q CA 0.998 56.765 55.803 -0.060 0.000 0.805 78 Q CB -1.359 27.350 28.738 -0.048 0.000 1.157 78 Q HN 0.690 nan 8.270 nan 0.000 0.431 79 R N -0.315 120.097 120.500 -0.146 0.000 2.673 79 R HA 0.653 3.277 4.340 -2.861 0.000 0.281 79 R C -1.364 174.704 176.300 -0.387 0.000 0.991 79 R CA -0.301 55.629 56.100 -0.283 0.000 0.896 79 R CB 2.036 32.140 30.300 -0.327 0.000 1.201 79 R HN 0.063 nan 8.270 nan 0.000 0.457 80 S N 1.994 117.410 115.700 -0.474 0.000 2.536 80 S HA 0.648 3.402 4.470 -2.861 0.000 0.298 80 S C -1.636 172.628 174.600 -0.561 0.000 1.083 80 S CA -0.515 57.444 58.200 -0.402 0.000 0.995 80 S CB 0.960 64.032 63.200 -0.213 0.000 1.058 80 S HN 0.441 nan 8.310 nan 0.000 0.488 81 Y N 0.404 120.674 120.300 -0.050 0.000 2.512 81 Y HA 0.596 3.422 4.550 -2.872 0.000 0.348 81 Y C -0.302 175.583 175.900 -0.024 0.000 0.990 81 Y CA -0.941 57.156 58.100 -0.005 0.000 1.033 81 Y CB 1.052 39.537 38.460 0.042 0.000 1.259 81 Y HN 0.436 nan 8.280 nan 0.000 0.461 82 I N 3.603 124.252 120.570 0.131 0.000 2.339 82 I HA 0.296 2.749 4.170 -2.861 0.000 0.290 82 I C -1.190 174.974 176.117 0.078 0.000 0.994 82 I CA -0.607 60.727 61.300 0.056 0.000 1.191 82 I CB 1.094 39.076 38.000 -0.030 0.000 1.343 82 I HN 0.309 nan 8.210 nan 0.000 0.458 83 L N 5.957 127.223 121.223 0.072 0.000 2.307 83 L HA 0.626 3.249 4.340 -2.861 0.000 0.284 83 L C 0.045 176.947 176.870 0.052 0.000 1.023 83 L CA 0.125 55.012 54.840 0.078 0.000 0.810 83 L CB 1.847 43.952 42.059 0.077 0.000 1.231 83 L HN 0.531 nan 8.230 nan 0.000 0.423 84 T N 1.888 116.493 114.554 0.085 0.000 2.894 84 T HA 0.412 3.046 4.350 -2.861 0.000 0.309 84 T C -1.078 173.685 174.700 0.106 0.000 1.208 84 T CA -0.717 61.417 62.100 0.057 0.000 1.016 84 T CB 1.286 70.166 68.868 0.020 0.000 1.192 84 T HN 0.652 nan 8.240 nan 0.000 0.491 85 Q N 1.725 121.568 119.800 0.072 0.000 2.492 85 Q HA 0.506 3.129 4.340 -2.861 0.000 0.238 85 Q C 0.660 176.655 176.000 -0.007 0.000 1.045 85 Q CA -0.625 55.244 55.803 0.110 0.000 0.934 85 Q CB 0.077 28.871 28.738 0.092 0.000 1.276 85 Q HN 0.770 nan 8.270 nan 0.000 0.521 86 G N 2.013 110.884 108.800 0.119 0.000 2.305 86 G HA2 0.244 2.488 3.960 -2.861 0.000 0.243 86 G HA3 0.244 2.488 3.960 -2.861 0.000 0.243 86 G C -2.352 172.419 174.900 -0.215 0.000 1.288 86 G CA -0.886 44.170 45.100 -0.073 0.000 0.901 86 G HN 0.486 nan 8.290 nan 0.000 0.516 87 P HA 0.110 nan 4.420 nan 0.000 0.268 87 P C 0.119 177.292 177.300 -0.211 0.000 1.205 87 P CA -0.065 62.809 63.100 -0.377 0.000 0.771 87 P CB 0.732 32.043 31.700 -0.648 0.000 0.858 88 L N 5.476 126.588 121.223 -0.185 0.000 2.416 88 L HA 0.298 2.922 4.340 -2.861 0.000 0.262 88 L C -1.137 175.665 176.870 -0.112 0.000 1.093 88 L CA -1.912 52.821 54.840 -0.178 0.000 0.801 88 L CB 0.594 42.551 42.059 -0.170 0.000 1.191 88 L HN 0.293 nan 8.230 nan 0.000 0.459 89 P HA -0.157 nan 4.420 nan 0.000 0.216 89 P C 0.615 177.891 177.300 -0.041 0.000 1.150 89 P CA 1.308 64.379 63.100 -0.047 0.000 0.843 89 P CB -0.076 31.591 31.700 -0.054 0.000 0.787 90 N N -1.474 117.185 118.700 -0.068 0.000 2.412 90 N HA -0.024 3.000 4.740 -2.861 0.000 0.184 90 N C 0.804 176.197 175.510 -0.195 0.000 1.101 90 N CA 1.145 54.145 53.050 -0.083 0.000 0.881 90 N CB -1.011 37.450 38.487 -0.042 0.000 0.969 90 N HN 0.205 nan 8.380 nan 0.000 0.459 91 T N -4.043 110.407 114.554 -0.173 0.000 3.129 91 T HA 0.238 2.872 4.350 -2.861 0.000 0.267 91 T C 1.505 176.082 174.700 -0.205 0.000 1.018 91 T CA -0.338 61.621 62.100 -0.235 0.000 0.903 91 T CB -0.867 68.006 68.868 0.009 0.000 1.067 91 T HN 0.115 nan 8.240 nan 0.000 0.549 92 C N 1.504 120.713 119.300 -0.152 0.000 2.440 92 C HA 0.186 2.930 4.460 -2.861 0.000 0.278 92 C C 3.078 177.878 174.990 -0.317 0.000 1.295 92 C CA 0.755 59.693 59.018 -0.134 0.000 1.738 92 C CB -1.344 26.477 27.740 0.134 0.000 1.987 92 C HN 0.756 nan 8.230 nan 0.000 0.492 93 G N -0.213 108.422 108.800 -0.275 0.000 2.440 93 G HA2 -0.234 2.009 3.960 -2.861 0.000 0.218 93 G HA3 -0.234 2.009 3.960 -2.861 0.000 0.218 93 G C 1.130 175.982 174.900 -0.080 0.000 1.154 93 G CA 1.059 46.024 45.100 -0.224 0.000 0.767 93 G HN 0.751 nan 8.290 nan 0.000 0.552 94 H N -1.373 117.667 119.070 -0.050 0.000 2.357 94 H HA 0.015 2.854 4.556 -2.862 0.000 0.301 94 H C 2.214 177.470 175.328 -0.119 0.000 1.082 94 H CA 0.890 56.901 56.048 -0.062 0.000 1.342 94 H CB -0.130 29.597 29.762 -0.059 0.000 1.389 94 H HN 0.373 nan 8.280 nan 0.000 0.511 95 F N 0.508 120.319 119.950 -0.232 0.000 2.069 95 F HA -0.260 2.546 4.527 -2.870 0.000 0.298 95 F C 1.566 177.087 175.800 -0.465 0.000 1.113 95 F CA 1.501 59.231 58.000 -0.451 0.000 1.214 95 F CB -0.368 38.199 39.000 -0.721 0.000 0.978 95 F HN 0.105 nan 8.300 nan 0.000 0.474 96 W N 0.817 122.099 121.300 -0.031 0.000 2.467 96 W HA -0.043 2.898 4.660 -2.865 0.000 0.275 96 W C 2.533 179.030 176.519 -0.036 0.000 1.239 96 W CA 1.031 58.348 57.345 -0.047 0.000 1.266 96 W CB -0.482 28.921 29.460 -0.096 0.000 1.112 96 W HN 0.148 nan 8.180 nan 0.000 0.576 97 E N 0.895 121.173 120.200 0.129 0.000 2.077 97 E HA -0.303 2.330 4.350 -2.861 0.000 0.193 97 E C 2.131 178.745 176.600 0.024 0.000 0.989 97 E CA 1.702 58.164 56.400 0.104 0.000 0.800 97 E CB -0.365 29.377 29.700 0.070 0.000 0.746 97 E HN 0.310 nan 8.360 nan 0.000 0.452 98 M N 0.468 119.998 119.600 -0.117 0.000 2.080 98 M HA -0.174 2.589 4.480 -2.861 0.000 0.260 98 M C 2.129 178.310 176.300 -0.199 0.000 1.068 98 M CA 1.551 56.724 55.300 -0.211 0.000 1.109 98 M CB -0.055 32.357 32.600 -0.313 0.000 1.342 98 M HN 0.085 nan 8.290 nan 0.000 0.405 99 V N 0.222 119.984 119.914 -0.253 0.000 2.282 99 V HA -0.344 2.060 4.120 -2.861 0.000 0.249 99 V C 2.170 178.294 176.094 0.050 0.000 1.057 99 V CA 2.425 64.652 62.300 -0.121 0.000 1.032 99 V CB -1.245 30.574 31.823 -0.007 0.000 0.645 99 V HN 0.769 nan 8.190 nan 0.000 0.447 100 W N 1.096 122.400 121.300 0.008 0.000 2.353 100 W HA -0.189 2.754 4.660 -2.861 0.000 0.319 100 W C 2.449 178.942 176.519 -0.042 0.000 1.207 100 W CA 2.201 59.559 57.345 0.021 0.000 1.291 100 W CB -0.252 29.233 29.460 0.041 0.000 1.159 100 W HN 0.344 nan 8.180 nan 0.000 0.478 101 E N -0.385 119.872 120.200 0.094 0.000 2.110 101 E HA -0.257 2.377 4.350 -2.861 0.000 0.193 101 E C 1.984 178.494 176.600 -0.151 0.000 0.988 101 E CA 1.189 57.521 56.400 -0.115 0.000 0.804 101 E CB -0.238 29.190 29.700 -0.453 0.000 0.745 101 E HN 0.217 nan 8.360 nan 0.000 0.458 102 Q N 0.127 119.844 119.800 -0.139 0.000 2.403 102 Q HA 0.039 2.662 4.340 -2.861 0.000 0.203 102 Q C -0.008 175.930 176.000 -0.103 0.000 0.932 102 Q CA 0.281 56.023 55.803 -0.103 0.000 0.945 102 Q CB 0.382 29.056 28.738 -0.107 0.000 1.045 102 Q HN 0.208 nan 8.270 nan 0.000 0.511 103 K N 0.328 120.633 120.400 -0.158 0.000 3.129 103 K HA -0.104 2.500 4.320 -2.861 0.000 0.273 103 K C -0.573 175.962 176.600 -0.108 0.000 1.123 103 K CA 0.352 56.530 56.287 -0.182 0.000 0.800 103 K CB -1.911 30.506 32.500 -0.139 0.000 1.238 103 K HN 0.086 nan 8.250 nan 0.000 0.492 104 S N 0.239 115.883 115.700 -0.094 0.000 2.576 104 S HA 0.187 2.940 4.470 -2.861 0.000 0.276 104 S C 1.223 175.776 174.600 -0.078 0.000 1.339 104 S CA -0.456 57.707 58.200 -0.062 0.000 1.039 104 S CB 1.697 64.863 63.200 -0.057 0.000 0.902 104 S HN 0.425 nan 8.310 nan 0.000 0.516 105 R N 1.585 122.003 120.500 -0.136 0.000 2.225 105 R HA 0.274 2.897 4.340 -2.861 0.000 0.194 105 R C 0.647 176.926 176.300 -0.035 0.000 0.957 105 R CA 0.688 56.651 56.100 -0.230 0.000 1.042 105 R CB -0.172 29.692 30.300 -0.726 0.000 1.004 105 R HN 0.687 nan 8.270 nan 0.000 0.509 106 G N -0.364 108.459 108.800 0.038 0.000 2.519 106 G HA2 0.584 2.827 3.960 -2.861 0.000 0.307 106 G HA3 0.584 2.827 3.960 -2.861 0.000 0.307 106 G C -1.675 173.328 174.900 0.171 0.000 1.266 106 G CA -0.507 44.691 45.100 0.164 0.000 0.970 106 G HN 0.010 nan 8.290 nan 0.000 0.481 107 V N 0.735 120.790 119.914 0.235 0.000 2.540 107 V HA 0.565 2.969 4.120 -2.861 0.000 0.302 107 V C -0.470 175.677 176.094 0.090 0.000 1.035 107 V CA -0.697 61.735 62.300 0.220 0.000 0.873 107 V CB 1.818 33.913 31.823 0.453 0.000 0.992 107 V HN 0.551 nan 8.190 nan 0.000 0.428 108 V N 5.776 125.694 119.914 0.006 0.000 2.444 108 V HA 0.531 2.934 4.120 -2.861 0.000 0.294 108 V C -0.231 175.739 176.094 -0.207 0.000 1.022 108 V CA -0.366 61.857 62.300 -0.127 0.000 0.850 108 V CB 1.633 33.193 31.823 -0.438 0.000 0.992 108 V HN 0.910 nan 8.190 nan 0.000 0.426 109 M N 5.303 124.771 119.600 -0.220 0.000 2.311 109 M HA 0.565 3.328 4.480 -2.861 0.000 0.325 109 M C -0.809 175.416 176.300 -0.124 0.000 1.061 109 M CA -0.383 54.667 55.300 -0.417 0.000 0.957 109 M CB 1.628 34.011 32.600 -0.362 0.000 1.646 109 M HN 0.586 nan 8.290 nan 0.000 0.434 110 L N 3.270 124.388 121.223 -0.174 0.000 2.966 110 L HA 0.303 2.926 4.340 -2.861 0.000 0.262 110 L C 0.184 177.021 176.870 -0.055 0.000 1.165 110 L CA -0.242 54.587 54.840 -0.018 0.000 0.978 110 L CB 0.028 42.056 42.059 -0.051 0.000 1.337 110 L HN 0.733 nan 8.230 nan 0.000 0.563 111 N N -0.958 117.689 118.700 -0.089 0.000 2.491 111 N HA 0.419 3.443 4.740 -2.861 0.000 0.279 111 N C -0.276 175.245 175.510 0.018 0.000 1.236 111 N CA -0.946 52.031 53.050 -0.121 0.000 0.982 111 N CB 0.714 39.076 38.487 -0.209 0.000 1.194 111 N HN -0.160 nan 8.380 nan 0.000 0.582 112 R N 0.289 120.724 120.500 -0.109 0.000 2.349 112 R HA 0.201 2.825 4.340 -2.861 0.000 0.299 112 R C 0.506 176.703 176.300 -0.171 0.000 1.027 112 R CA -0.579 55.493 56.100 -0.047 0.000 0.958 112 R CB 1.345 31.581 30.300 -0.107 0.000 1.047 112 R HN 0.546 nan 8.270 nan 0.000 0.468 113 V N 2.943 122.853 119.914 -0.008 0.000 2.667 113 V HA -0.092 2.311 4.120 -2.861 0.000 0.252 113 V C 1.642 177.674 176.094 -0.104 0.000 1.065 113 V CA 1.332 63.602 62.300 -0.050 0.000 1.083 113 V CB -0.231 31.622 31.823 0.049 0.000 0.692 113 V HN 0.619 nan 8.190 nan 0.000 0.468 114 M N 2.182 121.737 119.600 -0.074 0.000 3.709 114 M HA 0.187 2.951 4.480 -2.861 0.000 0.202 114 M C 0.664 176.891 176.300 -0.122 0.000 1.360 114 M CA -0.282 54.983 55.300 -0.058 0.000 1.600 114 M CB -0.572 32.017 32.600 -0.018 0.000 1.061 114 M HN 0.540 nan 8.290 nan 0.000 0.575 115 E N 3.650 123.687 120.200 -0.270 0.000 3.056 115 E HA -0.162 2.471 4.350 -2.861 0.000 0.264 115 E C 0.134 176.653 176.600 -0.136 0.000 0.899 115 E CA 0.847 57.066 56.400 -0.302 0.000 0.966 115 E CB 0.409 29.886 29.700 -0.372 0.000 0.913 115 E HN 0.764 nan 8.360 nan 0.000 0.522 116 K N 2.404 122.700 120.400 -0.173 0.000 3.765 116 K HA -0.329 2.275 4.320 -2.861 0.000 0.216 116 K C 1.104 177.674 176.600 -0.051 0.000 0.731 116 K CA 1.955 58.160 56.287 -0.136 0.000 0.732 116 K CB -1.706 30.710 32.500 -0.141 0.000 0.745 116 K HN 0.786 nan 8.250 nan 0.000 0.814 117 G N 0.072 108.872 108.800 0.001 0.000 4.110 117 G HA2 0.215 2.458 3.960 -2.861 0.000 0.292 117 G HA3 0.215 2.458 3.960 -2.861 0.000 0.292 117 G C 0.809 175.731 174.900 0.037 0.000 1.020 117 G CA 0.698 45.810 45.100 0.019 0.000 0.808 117 G HN 0.570 nan 8.290 nan 0.000 0.474 118 S N 0.231 115.959 115.700 0.045 0.000 2.327 118 S HA 0.388 3.141 4.470 -2.861 0.000 0.213 118 S C 0.531 175.182 174.600 0.085 0.000 1.032 118 S CA 0.547 58.792 58.200 0.076 0.000 0.960 118 S CB 0.014 63.276 63.200 0.103 0.000 0.900 118 S HN 0.199 nan 8.310 nan 0.000 0.469 119 L N 0.987 122.276 121.223 0.110 0.000 2.847 119 L HA 0.340 2.963 4.340 -2.861 0.000 0.261 119 L C -1.049 175.948 176.870 0.212 0.000 0.926 119 L CA -0.564 54.363 54.840 0.143 0.000 1.010 119 L CB 1.990 44.150 42.059 0.168 0.000 1.538 119 L HN 0.228 nan 8.230 nan 0.000 0.465 120 K N 2.064 122.557 120.400 0.154 0.000 2.412 120 K HA 0.139 2.742 4.320 -2.861 0.000 0.281 120 K C -0.774 176.021 176.600 0.325 0.000 1.027 120 K CA -0.200 56.189 56.287 0.170 0.000 0.989 120 K CB 0.632 33.174 32.500 0.071 0.000 0.935 120 K HN 0.315 nan 8.250 nan 0.000 0.475 121 W N 1.895 123.188 121.300 -0.012 0.000 2.086 121 W HA 0.293 3.240 4.660 -2.855 0.000 0.355 121 W C 0.321 176.819 176.519 -0.035 0.000 1.313 121 W CA -0.839 56.498 57.345 -0.014 0.000 1.358 121 W CB 0.057 29.528 29.460 0.017 0.000 1.166 121 W HN 0.669 nan 8.180 nan 0.000 0.630 122 A N 1.885 124.786 122.820 0.136 0.000 2.567 122 A HA 0.075 2.678 4.320 -2.861 0.000 0.240 122 A C 0.033 177.659 177.584 0.070 0.000 1.053 122 A CA -0.034 52.040 52.037 0.061 0.000 0.755 122 A CB -0.216 18.795 19.000 0.019 0.000 0.978 122 A HN 0.504 nan 8.150 nan 0.000 0.507 123 Q N 2.298 122.067 119.800 -0.052 0.000 2.377 123 Q HA 0.413 3.037 4.340 -2.861 0.000 0.249 123 Q C -0.240 175.651 176.000 -0.182 0.000 1.005 123 Q CA 0.041 55.671 55.803 -0.287 0.000 0.912 123 Q CB 0.232 28.757 28.738 -0.355 0.000 1.223 123 Q HN 0.750 nan 8.270 nan 0.000 0.459 124 Y N 2.304 122.524 120.300 -0.133 0.000 2.457 124 Y HA 0.388 3.217 4.550 -2.870 0.000 0.263 124 Y C -0.622 175.564 175.900 0.476 0.000 1.164 124 Y CA -1.192 57.014 58.100 0.176 0.000 1.274 124 Y CB -0.147 38.326 38.460 0.022 0.000 1.097 124 Y HN 0.482 nan 8.280 nan 0.000 0.523 125 W N 0.210 121.399 121.300 -0.184 0.000 2.882 125 W HA 0.816 3.773 4.660 -2.838 0.000 0.345 125 W C -3.297 173.143 176.519 -0.132 0.000 1.125 125 W CA -3.460 53.816 57.345 -0.114 0.000 1.167 125 W CB 0.545 29.812 29.460 -0.322 0.000 1.431 125 W HN -0.360 nan 8.180 nan 0.000 0.543 126 P HA 0.078 nan 4.420 nan 0.000 0.276 126 P C 0.386 177.639 177.300 -0.078 0.000 1.230 126 P CA 0.030 63.066 63.100 -0.105 0.000 0.776 126 P CB 1.158 32.832 31.700 -0.043 0.000 0.888 127 Q N 1.362 121.064 119.800 -0.164 0.000 2.245 127 Q HA -0.007 2.616 4.340 -2.861 0.000 0.201 127 Q C 0.069 176.062 176.000 -0.011 0.000 0.955 127 Q CA 1.210 56.962 55.803 -0.085 0.000 0.870 127 Q CB 0.082 28.745 28.738 -0.125 0.000 0.945 127 Q HN 0.532 nan 8.270 nan 0.000 0.461 128 K N -0.005 120.377 120.400 -0.029 0.000 2.422 128 K HA 0.188 2.792 4.320 -2.861 0.000 0.251 128 K C -0.111 176.477 176.600 -0.020 0.000 0.933 128 K CA -0.358 55.918 56.287 -0.019 0.000 0.798 128 K CB 1.929 34.410 32.500 -0.033 0.000 1.238 128 K HN -0.216 nan 8.250 nan 0.000 0.428 129 E N 1.544 121.737 120.200 -0.012 0.000 2.086 129 E HA -0.266 2.367 4.350 -2.861 0.000 0.200 129 E C 1.383 177.965 176.600 -0.030 0.000 1.012 129 E CA 1.816 58.206 56.400 -0.017 0.000 0.812 129 E CB 0.156 29.848 29.700 -0.014 0.000 0.743 129 E HN 0.595 nan 8.360 nan 0.000 0.453 130 E N 0.382 120.563 120.200 -0.031 0.000 2.482 130 E HA -0.112 2.522 4.350 -2.861 0.000 0.196 130 E C 0.055 176.625 176.600 -0.049 0.000 1.047 130 E CA 0.678 57.056 56.400 -0.037 0.000 0.869 130 E CB 0.158 29.839 29.700 -0.032 0.000 0.836 130 E HN 0.017 nan 8.360 nan 0.000 0.520 131 K N 2.756 123.122 120.400 -0.057 0.000 2.682 131 K HA 0.113 2.717 4.320 -2.861 0.000 0.189 131 K C 0.220 176.763 176.600 -0.094 0.000 1.062 131 K CA -0.217 56.025 56.287 -0.075 0.000 0.997 131 K CB 0.926 33.381 32.500 -0.076 0.000 1.405 131 K HN 0.250 nan 8.250 nan 0.000 0.588 132 E N 1.832 121.973 120.200 -0.099 0.000 2.391 132 E HA 0.181 2.815 4.350 -2.861 0.000 0.255 132 E C -0.395 176.092 176.600 -0.188 0.000 1.187 132 E CA -0.151 56.174 56.400 -0.125 0.000 0.941 132 E CB 0.916 30.549 29.700 -0.112 0.000 1.010 132 E HN 0.169 nan 8.360 nan 0.000 0.458 133 M N 1.109 120.548 119.600 -0.268 0.000 2.456 133 M HA 0.468 3.231 4.480 -2.861 0.000 0.324 133 M C -0.424 175.519 176.300 -0.594 0.000 1.124 133 M CA -0.657 54.368 55.300 -0.458 0.000 0.959 133 M CB 1.889 34.147 32.600 -0.571 0.000 1.692 133 M HN 0.378 nan 8.290 nan 0.000 0.444 134 I N 2.471 122.684 120.570 -0.594 0.000 2.389 134 I HA 0.362 2.816 4.170 -2.861 0.000 0.288 134 I C -1.300 174.482 176.117 -0.559 0.000 0.999 134 I CA -0.453 60.564 61.300 -0.472 0.000 1.129 134 I CB 1.351 39.213 38.000 -0.231 0.000 1.288 134 I HN 0.570 nan 8.210 nan 0.000 0.444 135 F N 5.270 125.212 119.950 -0.014 0.000 2.350 135 F HA 0.276 3.087 4.527 -2.861 0.000 0.365 135 F C 1.457 177.257 175.800 0.001 0.000 1.122 135 F CA -0.349 57.660 58.000 0.015 0.000 1.139 135 F CB 0.690 39.733 39.000 0.071 0.000 1.220 135 F HN 0.527 nan 8.300 nan 0.000 0.499 136 E N 1.337 121.595 120.200 0.098 0.000 2.150 136 E HA -0.193 2.441 4.350 -2.861 0.000 0.193 136 E C 1.571 178.217 176.600 0.077 0.000 0.985 136 E CA 1.357 57.789 56.400 0.053 0.000 0.814 136 E CB 0.074 29.786 29.700 0.020 0.000 0.752 136 E HN 0.696 nan 8.360 nan 0.000 0.466 137 D N -0.121 120.343 120.400 0.106 0.000 2.183 137 D HA -0.117 2.806 4.640 -2.861 0.000 0.203 137 D C 1.742 178.108 176.300 0.110 0.000 0.969 137 D CA 1.532 55.591 54.000 0.100 0.000 0.842 137 D CB -0.466 40.397 40.800 0.104 0.000 0.957 137 D HN 0.176 nan 8.370 nan 0.000 0.484 138 T N -3.527 111.108 114.554 0.135 0.000 3.054 138 T HA 0.122 2.755 4.350 -2.861 0.000 0.255 138 T C 0.599 175.339 174.700 0.065 0.000 1.035 138 T CA -0.166 62.001 62.100 0.111 0.000 0.941 138 T CB -0.695 68.252 68.868 0.131 0.000 1.026 138 T HN 0.271 nan 8.240 nan 0.000 0.533 139 N N 0.823 119.564 118.700 0.068 0.000 2.738 139 N HA -0.124 2.899 4.740 -2.861 0.000 0.249 139 N C -1.115 174.381 175.510 -0.022 0.000 1.047 139 N CA 0.099 53.156 53.050 0.012 0.000 0.707 139 N CB -0.955 37.518 38.487 -0.023 0.000 0.937 139 N HN 0.550 nan 8.380 nan 0.000 0.545 140 L N 0.551 121.816 121.223 0.070 0.000 2.370 140 L HA 0.505 3.128 4.340 -2.861 0.000 0.266 140 L C -0.019 176.910 176.870 0.098 0.000 1.002 140 L CA -0.736 54.143 54.840 0.065 0.000 0.818 140 L CB 2.118 44.286 42.059 0.181 0.000 1.325 140 L HN 0.051 nan 8.230 nan 0.000 0.418 141 K N 2.447 122.846 120.400 -0.001 0.000 2.316 141 K HA 0.730 3.334 4.320 -2.861 0.000 0.251 141 K C -1.859 174.702 176.600 -0.065 0.000 0.934 141 K CA -0.679 55.567 56.287 -0.069 0.000 0.802 141 K CB 2.240 34.688 32.500 -0.087 0.000 1.171 141 K HN 0.410 nan 8.250 nan 0.000 0.426 142 L N 2.445 123.593 121.223 -0.126 0.000 2.438 142 L HA 0.502 3.126 4.340 -2.861 0.000 0.270 142 L C -1.563 175.224 176.870 -0.138 0.000 0.972 142 L CA 0.144 54.887 54.840 -0.160 0.000 0.831 142 L CB 2.321 44.251 42.059 -0.216 0.000 1.273 142 L HN 0.679 nan 8.230 nan 0.000 0.405 143 T N 5.205 119.697 114.554 -0.103 0.000 2.861 143 T HA 0.467 3.100 4.350 -2.861 0.000 0.287 143 T C -0.965 173.708 174.700 -0.045 0.000 1.003 143 T CA -0.373 61.686 62.100 -0.068 0.000 0.977 143 T CB 1.520 70.358 68.868 -0.051 0.000 0.996 143 T HN 0.551 nan 8.240 nan 0.000 0.448 144 L N 5.043 126.254 121.223 -0.021 0.000 2.369 144 L HA 0.290 2.913 4.340 -2.861 0.000 0.279 144 L C 0.695 177.559 176.870 -0.009 0.000 1.108 144 L CA 0.056 54.898 54.840 0.003 0.000 0.852 144 L CB -0.229 41.854 42.059 0.041 0.000 1.169 144 L HN 0.591 nan 8.230 nan 0.000 0.452 145 I N 2.340 122.903 120.570 -0.012 0.000 2.494 145 I HA 0.119 2.572 4.170 -2.861 0.000 0.250 145 I C 0.890 177.000 176.117 -0.011 0.000 1.112 145 I CA 0.981 62.274 61.300 -0.011 0.000 1.438 145 I CB -1.128 36.866 38.000 -0.009 0.000 1.111 145 I HN 0.774 nan 8.210 nan 0.000 0.431 146 S N 0.765 116.455 115.700 -0.017 0.000 2.587 146 S HA 0.619 3.372 4.470 -2.861 0.000 0.269 146 S C -1.003 173.580 174.600 -0.029 0.000 1.154 146 S CA -0.857 57.332 58.200 -0.019 0.000 0.824 146 S CB 2.613 65.802 63.200 -0.019 0.000 1.118 146 S HN 0.313 nan 8.310 nan 0.000 0.462 147 E N 0.129 120.312 120.200 -0.029 0.000 2.321 147 E HA 0.623 3.257 4.350 -2.861 0.000 0.278 147 E C -2.212 174.356 176.600 -0.052 0.000 0.902 147 E CA -0.694 55.682 56.400 -0.040 0.000 0.758 147 E CB 1.949 31.643 29.700 -0.010 0.000 1.213 147 E HN 0.427 nan 8.360 nan 0.000 0.426 148 D N 3.632 123.981 120.400 -0.085 0.000 2.469 148 D HA 0.332 3.255 4.640 -2.861 0.000 0.251 148 D C -1.082 175.109 176.300 -0.182 0.000 1.173 148 D CA -0.467 53.468 54.000 -0.109 0.000 0.882 148 D CB 1.075 41.813 40.800 -0.103 0.000 1.129 148 D HN 0.542 nan 8.370 nan 0.000 0.549 149 I N 3.769 124.246 120.570 -0.154 0.000 2.301 149 I HA 0.246 2.699 4.170 -2.861 0.000 0.292 149 I C 0.735 176.717 176.117 -0.226 0.000 1.046 149 I CA -0.432 60.757 61.300 -0.185 0.000 1.282 149 I CB 0.845 38.783 38.000 -0.103 0.000 1.409 149 I HN 0.047 nan 8.210 nan 0.000 0.484 150 K N 2.784 122.957 120.400 -0.380 0.000 2.267 150 K HA 0.324 2.927 4.320 -2.861 0.000 0.236 150 K C 1.197 177.680 176.600 -0.195 0.000 1.030 150 K CA -0.479 55.617 56.287 -0.318 0.000 0.930 150 K CB 1.152 33.322 32.500 -0.550 0.000 1.182 150 K HN 0.569 nan 8.250 nan 0.000 0.474 151 S N -0.385 115.310 115.700 -0.009 0.000 2.419 151 S HA -0.192 2.561 4.470 -2.861 0.000 0.233 151 S C 1.506 176.174 174.600 0.112 0.000 1.016 151 S CA 1.257 59.505 58.200 0.081 0.000 0.974 151 S CB -0.444 62.854 63.200 0.165 0.000 0.786 151 S HN 0.742 nan 8.310 nan 0.000 0.492 152 Y N -0.541 119.762 120.300 0.005 0.000 2.563 152 Y HA 0.588 3.384 4.550 -2.924 0.000 0.250 152 Y C 0.211 176.101 175.900 -0.016 0.000 1.126 152 Y CA -1.560 56.513 58.100 -0.045 0.000 1.231 152 Y CB -0.007 38.498 38.460 0.075 0.000 1.288 152 Y HN 0.389 nan 8.280 nan 0.000 0.537 153 Y N -1.786 118.227 120.300 -0.477 0.000 2.677 153 Y HA 0.778 3.716 4.550 -2.688 0.000 0.334 153 Y C -1.539 174.249 175.900 -0.187 0.000 1.196 153 Y CA -1.531 56.391 58.100 -0.296 0.000 1.059 153 Y CB 1.402 39.857 38.460 -0.009 0.000 1.315 153 Y HN -0.166 nan 8.280 nan 0.000 0.455 154 T N 2.513 116.981 114.554 -0.142 0.000 2.848 154 T HA 0.607 3.241 4.350 -2.861 0.000 0.285 154 T C -1.337 173.358 174.700 -0.007 0.000 0.995 154 T CA -0.668 61.315 62.100 -0.195 0.000 0.970 154 T CB 1.579 70.403 68.868 -0.074 0.000 0.976 154 T HN 0.599 nan 8.240 nan 0.000 0.441 155 V N 4.349 124.191 119.914 -0.120 0.000 2.459 155 V HA 0.570 2.974 4.120 -2.861 0.000 0.295 155 V C 0.049 176.041 176.094 -0.170 0.000 1.029 155 V CA -0.889 61.320 62.300 -0.151 0.000 0.874 155 V CB 1.662 33.402 31.823 -0.138 0.000 0.985 155 V HN 0.713 nan 8.190 nan 0.000 0.438 156 R N 3.001 123.387 120.500 -0.191 0.000 2.711 156 R HA 0.596 3.219 4.340 -2.861 0.000 0.284 156 R C -0.927 175.293 176.300 -0.134 0.000 0.968 156 R CA -0.781 55.235 56.100 -0.141 0.000 0.924 156 R CB 2.206 32.400 30.300 -0.177 0.000 1.162 156 R HN 0.677 nan 8.270 nan 0.000 0.465 157 Q N 2.529 122.278 119.800 -0.085 0.000 2.290 157 Q HA 0.424 3.048 4.340 -2.861 0.000 0.259 157 Q C -0.786 175.195 176.000 -0.032 0.000 0.941 157 Q CA -0.350 55.421 55.803 -0.053 0.000 0.912 157 Q CB 1.658 30.375 28.738 -0.035 0.000 1.244 157 Q HN 0.288 nan 8.270 nan 0.000 0.441 158 L N 1.453 122.669 121.223 -0.012 0.000 2.342 158 L HA 0.510 3.133 4.340 -2.861 0.000 0.271 158 L C -0.290 176.576 176.870 -0.007 0.000 1.008 158 L CA -0.789 54.039 54.840 -0.020 0.000 0.818 158 L CB 2.036 44.077 42.059 -0.031 0.000 1.296 158 L HN 0.591 nan 8.230 nan 0.000 0.427 159 E N 2.342 122.529 120.200 -0.021 0.000 2.113 159 E HA 0.414 3.047 4.350 -2.861 0.000 0.273 159 E C -1.576 175.021 176.600 -0.006 0.000 0.924 159 E CA -0.788 55.616 56.400 0.006 0.000 0.764 159 E CB 1.652 31.357 29.700 0.008 0.000 1.104 159 E HN 0.339 nan 8.360 nan 0.000 0.406 160 L N 4.360 125.622 121.223 0.066 0.000 2.296 160 L HA 0.438 3.061 4.340 -2.861 0.000 0.286 160 L C -0.940 176.044 176.870 0.190 0.000 1.023 160 L CA -0.214 54.685 54.840 0.098 0.000 0.812 160 L CB 1.559 43.752 42.059 0.224 0.000 1.223 160 L HN 0.632 nan 8.230 nan 0.000 0.421 161 E N 3.620 123.844 120.200 0.040 0.000 2.210 161 E HA 0.250 2.884 4.350 -2.861 0.000 0.266 161 E C -1.073 175.352 176.600 -0.291 0.000 0.883 161 E CA -0.801 55.571 56.400 -0.045 0.000 0.761 161 E CB 1.139 30.817 29.700 -0.036 0.000 1.156 161 E HN 0.631 nan 8.360 nan 0.000 0.412 162 N N 5.120 123.439 118.700 -0.635 0.000 2.401 162 N HA 0.057 3.081 4.740 -2.861 0.000 0.255 162 N C 0.506 175.820 175.510 -0.326 0.000 1.110 162 N CA 0.133 52.737 53.050 -0.745 0.000 0.949 162 N CB 0.653 38.350 38.487 -1.317 0.000 1.110 162 N HN 0.666 nan 8.380 nan 0.000 0.490 163 L N 2.365 123.458 121.223 -0.217 0.000 2.376 163 L HA -0.065 2.559 4.340 -2.861 0.000 0.219 163 L C 1.894 178.707 176.870 -0.095 0.000 1.133 163 L CA 0.684 55.453 54.840 -0.120 0.000 0.816 163 L CB -0.265 41.745 42.059 -0.082 0.000 0.933 163 L HN 0.495 nan 8.230 nan 0.000 0.449 164 T N -1.036 113.448 114.554 -0.117 0.000 2.701 164 T HA -0.166 2.467 4.350 -2.861 0.000 0.263 164 T C 1.915 176.589 174.700 -0.044 0.000 1.040 164 T CA 2.117 64.176 62.100 -0.068 0.000 1.147 164 T CB -0.226 68.604 68.868 -0.065 0.000 0.865 164 T HN 0.528 nan 8.240 nan 0.000 0.426 165 T N -1.150 113.373 114.554 -0.052 0.000 3.037 165 T HA 0.161 2.794 4.350 -2.861 0.000 0.251 165 T C 1.001 175.706 174.700 0.008 0.000 1.079 165 T CA 0.308 62.409 62.100 0.002 0.000 1.067 165 T CB -0.120 68.779 68.868 0.052 0.000 0.948 165 T HN 0.445 nan 8.240 nan 0.000 0.496 166 Q N 0.145 119.930 119.800 -0.025 0.000 2.424 166 Q HA -0.184 2.440 4.340 -2.861 0.000 0.234 166 Q C -0.057 175.969 176.000 0.043 0.000 0.748 166 Q CA 0.952 56.752 55.803 -0.005 0.000 1.286 166 Q CB -1.591 27.151 28.738 0.006 0.000 1.494 166 Q HN 0.855 nan 8.270 nan 0.000 0.683 167 E N 0.463 120.715 120.200 0.088 0.000 2.383 167 E HA 0.267 2.901 4.350 -2.861 0.000 0.264 167 E C -0.529 176.252 176.600 0.302 0.000 1.050 167 E CA 0.402 56.936 56.400 0.223 0.000 0.896 167 E CB 0.984 30.917 29.700 0.388 0.000 0.982 167 E HN 0.033 nan 8.360 nan 0.000 0.424 168 T N 3.287 118.019 114.554 0.296 0.000 2.893 168 T HA 0.547 3.180 4.350 -2.861 0.000 0.291 168 T C -1.120 173.729 174.700 0.248 0.000 1.028 168 T CA -0.594 61.664 62.100 0.262 0.000 0.995 168 T CB 0.859 69.806 68.868 0.132 0.000 1.051 168 T HN 0.455 nan 8.240 nan 0.000 0.470 169 R N 1.820 122.465 120.500 0.242 0.000 2.651 169 R HA 0.357 2.980 4.340 -2.861 0.000 0.278 169 R C -1.128 175.230 176.300 0.096 0.000 1.010 169 R CA -0.863 55.306 56.100 0.115 0.000 0.896 169 R CB 2.200 32.513 30.300 0.021 0.000 1.211 169 R HN 0.618 nan 8.270 nan 0.000 0.456 170 E N 3.874 124.104 120.200 0.051 0.000 2.229 170 E HA 0.226 2.860 4.350 -2.861 0.000 0.283 170 E C -0.624 176.000 176.600 0.040 0.000 1.030 170 E CA -0.452 55.973 56.400 0.042 0.000 0.836 170 E CB 0.740 30.456 29.700 0.027 0.000 1.068 170 E HN 0.275 nan 8.360 nan 0.000 0.401 171 I N 5.486 126.099 120.570 0.071 0.000 2.474 171 I HA 0.283 2.736 4.170 -2.861 0.000 0.294 171 I C -0.158 176.012 176.117 0.088 0.000 1.005 171 I CA -0.846 60.525 61.300 0.118 0.000 1.113 171 I CB 1.363 39.520 38.000 0.262 0.000 1.289 171 I HN 0.601 nan 8.210 nan 0.000 0.436 172 L N 5.370 126.634 121.223 0.070 0.000 2.282 172 L HA 0.383 3.006 4.340 -2.861 0.000 0.288 172 L C 0.052 176.897 176.870 -0.041 0.000 1.033 172 L CA -0.470 54.338 54.840 -0.053 0.000 0.807 172 L CB 1.008 43.023 42.059 -0.073 0.000 1.209 172 L HN 0.519 nan 8.230 nan 0.000 0.423 173 H N 4.227 123.130 119.070 -0.279 0.000 2.511 173 H HA 0.367 3.223 4.556 -2.834 0.000 0.328 173 H C -1.617 173.504 175.328 -0.344 0.000 1.044 173 H CA -0.558 55.388 56.048 -0.171 0.000 1.212 173 H CB 1.131 30.779 29.762 -0.189 0.000 1.428 173 H HN 0.360 nan 8.280 nan 0.000 0.483 174 F N 4.553 124.358 119.950 -0.240 0.000 2.388 174 F HA 0.201 3.056 4.527 -2.787 0.000 0.358 174 F C 0.408 176.267 175.800 0.099 0.000 1.122 174 F CA -0.546 57.470 58.000 0.027 0.000 1.056 174 F CB 0.896 39.854 39.000 -0.070 0.000 1.155 174 F HN 0.561 nan 8.300 nan 0.000 0.461 175 H N 4.202 123.417 119.070 0.241 0.000 2.685 175 H HA 0.212 3.044 4.556 -2.874 0.000 0.307 175 H C -1.441 173.964 175.328 0.129 0.000 1.017 175 H CA -0.941 55.155 56.048 0.080 0.000 1.237 175 H CB 0.808 30.572 29.762 0.002 0.000 1.409 175 H HN 0.672 nan 8.280 nan 0.000 0.488 176 Y N 5.124 125.303 120.300 -0.203 0.000 2.393 176 Y HA 0.051 2.912 4.550 -2.816 0.000 0.338 176 Y C 0.825 176.533 175.900 -0.320 0.000 1.029 176 Y CA 0.251 58.010 58.100 -0.569 0.000 1.239 176 Y CB 1.048 38.874 38.460 -1.058 0.000 1.170 176 Y HN 0.707 nan 8.280 nan 0.000 0.515 177 T N -1.149 112.979 114.554 -0.709 0.000 3.044 177 T HA 0.047 2.681 4.350 -2.861 0.000 0.260 177 T C 0.791 175.218 174.700 -0.455 0.000 1.019 177 T CA 0.501 62.252 62.100 -0.582 0.000 0.921 177 T CB -0.298 68.268 68.868 -0.505 0.000 1.053 177 T HN 0.662 nan 8.240 nan 0.000 0.533 178 T N -2.853 111.288 114.554 -0.689 0.000 3.145 178 T HA 0.221 2.855 4.350 -2.861 0.000 0.281 178 T C 0.060 174.648 174.700 -0.187 0.000 1.003 178 T CA -0.784 61.085 62.100 -0.385 0.000 0.901 178 T CB -0.244 68.438 68.868 -0.310 0.000 1.112 178 T HN 0.421 nan 8.240 nan 0.000 0.535 179 W N 5.242 126.408 121.300 -0.223 0.000 2.308 179 W HA 0.288 3.204 4.660 -2.906 0.000 0.324 179 W C -2.393 174.045 176.519 -0.135 0.000 1.387 179 W CA -2.285 55.036 57.345 -0.039 0.000 1.250 179 W CB 0.632 30.116 29.460 0.040 0.000 1.257 179 W HN 0.133 nan 8.180 nan 0.000 0.554 180 P HA -0.049 nan 4.420 nan 0.000 0.269 180 P C 0.418 177.764 177.300 0.077 0.000 1.209 180 P CA 0.291 63.416 63.100 0.041 0.000 0.776 180 P CB 1.050 32.727 31.700 -0.039 0.000 0.876 181 D N 0.545 120.896 120.400 -0.081 0.000 2.263 181 D HA -0.038 2.885 4.640 -2.861 0.000 0.208 181 D C 0.228 176.062 176.300 -0.778 0.000 0.971 181 D CA 1.515 55.273 54.000 -0.404 0.000 0.867 181 D CB -0.196 40.306 40.800 -0.497 0.000 0.929 181 D HN 0.354 nan 8.370 nan 0.000 0.492 182 F N -1.281 118.694 119.950 0.041 0.000 2.576 182 F HA 0.543 3.356 4.527 -2.856 0.000 0.313 182 F C 1.124 176.944 175.800 0.034 0.000 1.078 182 F CA -0.544 57.475 58.000 0.032 0.000 0.921 182 F CB 1.968 40.974 39.000 0.009 0.000 1.232 182 F HN 0.018 nan 8.300 nan 0.000 0.459 183 G N 0.471 109.397 108.800 0.211 0.000 2.632 183 G HA2 0.154 2.397 3.960 -2.861 0.000 0.224 183 G HA3 0.154 2.397 3.960 -2.861 0.000 0.224 183 G C -1.320 173.617 174.900 0.061 0.000 1.341 183 G CA -0.528 44.629 45.100 0.096 0.000 0.880 183 G HN 1.589 nan 8.290 nan 0.000 0.566 184 V N -3.214 116.604 119.914 -0.160 0.000 3.001 184 V HA 0.883 3.287 4.120 -2.861 0.000 0.314 184 V C -2.410 173.257 176.094 -0.711 0.000 1.099 184 V CA -1.907 60.052 62.300 -0.568 0.000 0.989 184 V CB 1.750 33.242 31.823 -0.553 0.000 1.040 184 V HN 0.856 nan 8.190 nan 0.000 0.434 185 P HA 0.232 nan 4.420 nan 0.000 0.267 185 P C 0.336 177.442 177.300 -0.324 0.000 1.200 185 P CA 0.131 62.834 63.100 -0.663 0.000 0.772 185 P CB 0.512 31.795 31.700 -0.696 0.000 0.855 186 E N -0.206 119.901 120.200 -0.154 0.000 2.216 186 E HA -0.026 2.607 4.350 -2.861 0.000 0.192 186 E C 0.500 177.109 176.600 0.015 0.000 0.988 186 E CA 0.738 57.106 56.400 -0.053 0.000 0.834 186 E CB 0.176 29.847 29.700 -0.048 0.000 0.772 186 E HN 0.325 nan 8.360 nan 0.000 0.479 187 S N 0.568 116.278 115.700 0.016 0.000 2.482 187 S HA 0.239 2.992 4.470 -2.861 0.000 0.303 187 S C -2.195 172.473 174.600 0.113 0.000 1.091 187 S CA -1.790 56.428 58.200 0.031 0.000 1.057 187 S CB 1.398 64.589 63.200 -0.015 0.000 1.031 187 S HN -0.152 nan 8.310 nan 0.000 0.485 188 P HA 0.225 nan 4.420 nan 0.000 0.253 188 P C 1.035 178.341 177.300 0.011 0.000 1.260 188 P CA 0.089 63.208 63.100 0.031 0.000 0.800 188 P CB 0.010 31.493 31.700 -0.361 0.000 1.162 189 A N 1.704 124.499 122.820 -0.043 0.000 1.908 189 A HA -0.190 2.414 4.320 -2.861 0.000 0.218 189 A C 2.438 179.943 177.584 -0.132 0.000 1.181 189 A CA 2.486 54.451 52.037 -0.120 0.000 0.627 189 A CB -1.376 17.541 19.000 -0.138 0.000 0.818 189 A HN 0.413 nan 8.150 nan 0.000 0.445 190 S N -1.488 114.175 115.700 -0.060 0.000 2.395 190 S HA -0.090 2.663 4.470 -2.861 0.000 0.225 190 S C 1.813 176.540 174.600 0.211 0.000 1.027 190 S CA 1.126 59.271 58.200 -0.092 0.000 0.965 190 S CB -0.718 62.467 63.200 -0.026 0.000 0.812 190 S HN 0.515 nan 8.310 nan 0.000 0.482 191 F N 2.588 122.555 119.950 0.028 0.000 2.134 191 F HA 0.074 3.028 4.527 -2.622 0.000 0.299 191 F C 1.901 177.610 175.800 -0.151 0.000 1.097 191 F CA 1.156 59.042 58.000 -0.189 0.000 1.264 191 F CB -0.409 38.518 39.000 -0.122 0.000 1.001 191 F HN 0.130 nan 8.300 nan 0.000 0.479 192 L N 0.136 121.230 121.223 -0.214 0.000 2.017 192 L HA -0.265 2.359 4.340 -2.861 0.000 0.208 192 L C 2.391 178.766 176.870 -0.825 0.000 1.073 192 L CA 1.350 55.792 54.840 -0.662 0.000 0.745 192 L CB -0.912 40.816 42.059 -0.551 0.000 0.894 192 L HN 0.172 nan 8.230 nan 0.000 0.432 193 N N -0.152 118.321 118.700 -0.378 0.000 2.149 193 N HA -0.248 2.776 4.740 -2.861 0.000 0.188 193 N C 1.782 177.291 175.510 -0.001 0.000 1.019 193 N CA 1.578 54.552 53.050 -0.128 0.000 0.857 193 N CB -0.308 38.126 38.487 -0.088 0.000 0.997 193 N HN 0.232 nan 8.380 nan 0.000 0.426 194 F N 1.869 121.764 119.950 -0.092 0.000 2.075 194 F HA -0.139 4.281 4.527 -0.178 0.000 0.297 194 F C 2.265 177.864 175.800 -0.336 0.000 1.113 194 F CA 0.762 58.638 58.000 -0.207 0.000 1.218 194 F CB -0.668 38.294 39.000 -0.062 0.000 0.984 194 F HN -0.059 nan 8.300 nan 0.000 0.472 195 L N 0.216 121.161 121.223 -0.464 0.000 2.013 195 L HA -0.254 2.369 4.340 -2.861 0.000 0.212 195 L C 2.199 178.863 176.870 -0.343 0.000 1.073 195 L CA 2.059 56.576 54.840 -0.540 0.000 0.753 195 L CB -1.285 40.306 42.059 -0.781 0.000 0.890 195 L HN 0.280 nan 8.230 nan 0.000 0.432 196 F N -0.716 119.089 119.950 -0.243 0.000 2.186 196 F HA -0.176 2.668 4.527 -2.805 0.000 0.299 196 F C 2.335 178.019 175.800 -0.195 0.000 1.090 196 F CA 0.316 58.221 58.000 -0.159 0.000 1.307 196 F CB -0.336 38.639 39.000 -0.042 0.000 1.019 196 F HN 0.031 nan 8.300 nan 0.000 0.489 197 K N 0.625 120.968 120.400 -0.095 0.000 2.032 197 K HA -0.139 2.465 4.320 -2.861 0.000 0.209 197 K C 2.099 178.440 176.600 -0.430 0.000 1.048 197 K CA 1.072 57.242 56.287 -0.195 0.000 0.927 197 K CB -1.061 31.256 32.500 -0.305 0.000 0.712 197 K HN 0.164 nan 8.250 nan 0.000 0.441 198 V N 1.516 120.940 119.914 -0.816 0.000 2.343 198 V HA -0.233 2.171 4.120 -2.861 0.000 0.247 198 V C 2.524 178.364 176.094 -0.424 0.000 1.051 198 V CA 1.637 63.296 62.300 -1.069 0.000 1.036 198 V CB -0.451 30.825 31.823 -0.911 0.000 0.654 198 V HN 0.305 nan 8.190 nan 0.000 0.451 199 R N -0.103 120.264 120.500 -0.221 0.000 2.073 199 R HA -0.181 2.443 4.340 -2.861 0.000 0.234 199 R C 2.314 178.583 176.300 -0.052 0.000 1.134 199 R CA 1.769 57.819 56.100 -0.084 0.000 0.952 199 R CB -0.338 29.956 30.300 -0.010 0.000 0.850 199 R HN 0.613 nan 8.270 nan 0.000 0.433 200 E N 0.324 120.500 120.200 -0.040 0.000 2.209 200 E HA -0.166 2.468 4.350 -2.861 0.000 0.196 200 E C 1.915 178.536 176.600 0.036 0.000 0.993 200 E CA 1.516 57.919 56.400 0.005 0.000 0.819 200 E CB -0.031 29.689 29.700 0.033 0.000 0.745 200 E HN 0.346 nan 8.360 nan 0.000 0.477 201 S N -0.706 115.015 115.700 0.036 0.000 2.515 201 S HA 0.016 2.770 4.470 -2.861 0.000 0.231 201 S C 1.768 176.438 174.600 0.116 0.000 0.987 201 S CA 0.675 58.954 58.200 0.132 0.000 0.936 201 S CB 0.096 63.477 63.200 0.301 0.000 0.766 201 S HN 0.407 nan 8.310 nan 0.000 0.528 202 G N 0.504 109.351 108.800 0.078 0.000 2.179 202 G HA2 -0.326 1.917 3.960 -2.861 0.000 0.260 202 G HA3 -0.326 1.917 3.960 -2.861 0.000 0.260 202 G C 1.008 176.018 174.900 0.183 0.000 0.977 202 G CA 0.524 45.697 45.100 0.121 0.000 0.641 202 G HN 0.625 nan 8.290 nan 0.000 0.533 203 S N -0.188 115.577 115.700 0.109 0.000 2.440 203 S HA 0.011 2.765 4.470 -2.861 0.000 0.238 203 S C 1.911 176.567 174.600 0.094 0.000 1.010 203 S CA 1.346 59.592 58.200 0.076 0.000 0.972 203 S CB -0.135 63.117 63.200 0.087 0.000 0.774 203 S HN 0.554 nan 8.310 nan 0.000 0.501 204 L N 0.827 122.090 121.223 0.067 0.000 2.667 204 L HA 0.246 2.869 4.340 -2.861 0.000 0.232 204 L C 0.909 177.784 176.870 0.009 0.000 1.138 204 L CA -0.273 54.581 54.840 0.023 0.000 0.921 204 L CB 0.002 42.062 42.059 -0.000 0.000 1.180 204 L HN 0.114 nan 8.230 nan 0.000 0.487 205 S N 1.728 117.469 115.700 0.068 0.000 2.562 205 S HA 0.132 2.885 4.470 -2.861 0.000 0.281 205 S C -1.101 173.465 174.600 -0.057 0.000 1.333 205 S CA -1.021 57.171 58.200 -0.013 0.000 1.052 205 S CB 0.769 63.938 63.200 -0.051 0.000 0.884 205 S HN 0.067 nan 8.310 nan 0.000 0.506 206 P HA -0.036 nan 4.420 nan 0.000 0.237 206 P C 0.900 178.130 177.300 -0.118 0.000 1.178 206 P CA 0.458 63.502 63.100 -0.093 0.000 0.766 206 P CB -0.028 31.620 31.700 -0.086 0.000 0.876 207 E N 0.249 120.332 120.200 -0.195 0.000 2.409 207 E HA -0.148 2.486 4.350 -2.861 0.000 0.198 207 E C -0.232 176.189 176.600 -0.299 0.000 1.024 207 E CA 0.439 56.675 56.400 -0.273 0.000 0.861 207 E CB -0.222 29.264 29.700 -0.356 0.000 0.788 207 E HN 0.421 nan 8.360 nan 0.000 0.521 208 H N -1.304 117.736 119.070 -0.050 0.000 2.676 208 H HA 0.502 3.341 4.556 -2.861 0.000 0.352 208 H C 0.354 175.643 175.328 -0.066 0.000 1.193 208 H CA -0.733 55.283 56.048 -0.054 0.000 1.243 208 H CB 1.568 31.306 29.762 -0.040 0.000 1.751 208 H HN 0.136 nan 8.280 nan 0.000 0.567 209 G N 0.477 109.323 108.800 0.077 0.000 2.699 209 G HA2 0.170 2.414 3.960 -2.861 0.000 0.246 209 G HA3 0.170 2.414 3.960 -2.861 0.000 0.246 209 G C -2.384 172.511 174.900 -0.009 0.000 1.219 209 G CA -0.867 44.232 45.100 -0.002 0.000 0.866 209 G HN 0.330 nan 8.290 nan 0.000 0.572 210 P HA 0.132 nan 4.420 nan 0.000 0.271 210 P C 0.331 177.615 177.300 -0.026 0.000 1.218 210 P CA -0.473 62.591 63.100 -0.059 0.000 0.780 210 P CB 1.069 32.730 31.700 -0.065 0.000 0.901 211 V N 4.563 124.478 119.914 0.002 0.000 2.763 211 V HA -0.011 2.392 4.120 -2.861 0.000 0.306 211 V C -0.183 175.950 176.094 0.065 0.000 1.059 211 V CA 0.233 62.567 62.300 0.057 0.000 1.138 211 V CB 0.489 32.386 31.823 0.124 0.000 0.940 211 V HN 0.148 nan 8.190 nan 0.000 0.489 212 V N 7.551 127.486 119.914 0.034 0.000 2.406 212 V HA 0.356 2.760 4.120 -2.861 0.000 0.272 212 V C 0.006 176.155 176.094 0.091 0.000 1.043 212 V CA -0.226 62.081 62.300 0.011 0.000 0.915 212 V CB 1.404 33.141 31.823 -0.143 0.000 0.988 212 V HN 0.693 nan 8.190 nan 0.000 0.466 213 V N 5.878 125.857 119.914 0.108 0.000 2.495 213 V HA 0.645 3.048 4.120 -2.861 0.000 0.298 213 V C -0.449 175.740 176.094 0.158 0.000 1.031 213 V CA -0.571 61.771 62.300 0.071 0.000 0.871 213 V CB 1.681 33.541 31.823 0.061 0.000 0.988 213 V HN 1.162 nan 8.190 nan 0.000 0.432 214 H N 2.408 121.500 119.070 0.036 0.000 3.008 214 H HA 0.850 3.701 4.556 -2.843 0.000 0.354 214 H C -0.278 175.069 175.328 0.031 0.000 1.252 214 H CA -0.220 55.857 56.048 0.049 0.000 1.117 214 H CB 1.555 31.359 29.762 0.070 0.000 1.857 214 H HN 0.789 nan 8.280 nan 0.000 0.547 215 C N 0.295 119.683 119.300 0.147 0.000 4.405 215 C HA 0.612 3.355 4.460 -2.861 0.000 0.246 215 C C 2.010 177.157 174.990 0.261 0.000 4.244 215 C CA 0.448 59.495 59.018 0.050 0.000 1.736 215 C CB 0.656 28.332 27.740 -0.108 0.000 5.064 215 C HN 0.986 nan 8.230 nan 0.000 0.503 216 S N 2.160 117.952 115.700 0.153 0.000 2.325 216 S HA 0.093 2.846 4.470 -2.861 0.000 0.213 216 S C 1.722 176.650 174.600 0.548 0.000 1.031 216 S CA 1.561 60.013 58.200 0.420 0.000 0.984 216 S CB -1.129 62.258 63.200 0.312 0.000 0.939 216 S HN 1.612 nan 8.310 nan 0.000 0.438 217 A N 0.315 123.321 122.820 0.310 0.000 2.308 217 A HA 0.610 3.214 4.320 -2.861 0.000 0.217 217 A C 1.588 179.276 177.584 0.173 0.000 1.216 217 A CA 0.437 52.644 52.037 0.284 0.000 0.864 217 A CB -0.930 18.082 19.000 0.020 0.000 0.902 217 A HN 1.656 nan 8.150 nan 0.000 0.499 218 G N 0.308 109.197 108.800 0.149 0.000 2.249 218 G HA2 -0.292 1.952 3.960 -2.861 0.000 0.273 218 G HA3 -0.292 1.952 3.960 -2.861 0.000 0.273 218 G C 0.623 175.561 174.900 0.063 0.000 1.036 218 G CA 0.911 46.078 45.100 0.111 0.000 0.824 218 G HN 1.403 nan 8.290 nan 0.000 0.504 219 I N -5.179 115.411 120.570 0.033 0.000 4.774 219 I HA 0.475 2.928 4.170 -2.861 0.000 0.330 219 I C 1.531 177.659 176.117 0.019 0.000 1.287 219 I CA 0.715 62.033 61.300 0.029 0.000 1.311 219 I CB -0.005 38.010 38.000 0.025 0.000 1.315 219 I HN 0.096 nan 8.210 nan 0.000 0.459 220 G N 1.652 110.432 108.800 -0.033 0.000 2.600 220 G HA2 0.144 2.387 3.960 -2.861 0.000 0.225 220 G HA3 0.144 2.388 3.960 -2.861 0.000 0.225 220 G C 1.405 176.231 174.900 -0.122 0.000 1.623 220 G CA 0.125 45.183 45.100 -0.070 0.000 0.903 220 G HN 0.087 nan 8.290 nan 0.000 0.574 221 R N 0.502 120.801 120.500 -0.335 0.000 2.103 221 R HA -0.090 2.534 4.340 -2.861 0.000 0.242 221 R C 2.941 179.189 176.300 -0.086 0.000 1.142 221 R CA 1.655 57.464 56.100 -0.486 0.000 0.960 221 R CB -0.480 29.305 30.300 -0.859 0.000 0.858 221 R HN 0.301 nan 8.270 nan 0.000 0.439 222 S N -0.098 115.573 115.700 -0.047 0.000 2.370 222 S HA -0.138 2.615 4.470 -2.861 0.000 0.226 222 S C 2.031 176.702 174.600 0.119 0.000 1.033 222 S CA 1.411 59.649 58.200 0.063 0.000 1.011 222 S CB -0.481 62.746 63.200 0.044 0.000 0.852 222 S HN 0.656 nan 8.310 nan 0.000 0.457 223 G N 1.089 109.934 108.800 0.076 0.000 2.422 223 G HA2 -0.188 2.055 3.960 -2.861 0.000 0.218 223 G HA3 -0.188 2.055 3.960 -2.861 0.000 0.218 223 G C 1.442 176.416 174.900 0.124 0.000 1.146 223 G CA 1.479 46.629 45.100 0.083 0.000 0.769 223 G HN 0.502 nan 8.290 nan 0.000 0.547 224 T N 0.720 115.382 114.554 0.179 0.000 2.746 224 T HA -0.126 2.507 4.350 -2.861 0.000 0.267 224 T C 1.913 176.840 174.700 0.379 0.000 1.039 224 T CA 1.102 63.354 62.100 0.253 0.000 1.142 224 T CB -0.285 68.764 68.868 0.302 0.000 0.866 224 T HN 0.249 nan 8.240 nan 0.000 0.444 225 F N 1.429 121.592 119.950 0.354 0.000 2.069 225 F HA -0.182 2.439 4.527 -3.176 0.000 0.298 225 F C 2.492 178.297 175.800 0.009 0.000 1.113 225 F CA 0.987 59.172 58.000 0.308 0.000 1.214 225 F CB -0.702 38.414 39.000 0.193 0.000 0.978 225 F HN 0.157 nan 8.300 nan 0.000 0.474 226 C N -0.014 119.259 119.300 -0.044 0.000 2.446 226 C HA -0.109 2.634 4.460 -2.861 0.000 0.277 226 C C 2.651 177.437 174.990 -0.340 0.000 1.275 226 C CA 0.793 59.479 59.018 -0.554 0.000 1.727 226 C CB -1.425 25.904 27.740 -0.685 0.000 2.010 226 C HN 0.633 nan 8.230 nan 0.000 0.486 227 L N 1.822 122.974 121.223 -0.119 0.000 2.046 227 L HA -0.022 2.601 4.340 -2.861 0.000 0.208 227 L C 2.554 179.395 176.870 -0.049 0.000 1.077 227 L CA 2.352 57.168 54.840 -0.040 0.000 0.747 227 L CB -0.837 41.243 42.059 0.036 0.000 0.896 227 L HN 0.259 nan 8.230 nan 0.000 0.432 228 A N -0.975 121.817 122.820 -0.047 0.000 1.898 228 A HA -0.233 2.371 4.320 -2.861 0.000 0.216 228 A C 2.066 179.579 177.584 -0.118 0.000 1.181 228 A CA 1.643 53.645 52.037 -0.059 0.000 0.620 228 A CB -0.935 18.077 19.000 0.021 0.000 0.819 228 A HN 0.556 nan 8.150 nan 0.000 0.442 229 D N -0.921 119.349 120.400 -0.217 0.000 2.104 229 D HA -0.122 2.802 4.640 -2.861 0.000 0.194 229 D C 1.939 178.230 176.300 -0.014 0.000 0.994 229 D CA 2.074 55.973 54.000 -0.168 0.000 0.830 229 D CB -0.182 40.487 40.800 -0.217 0.000 0.959 229 D HN 0.326 nan 8.370 nan 0.000 0.452 230 T N -1.063 113.508 114.554 0.027 0.000 2.777 230 T HA -0.123 2.510 4.350 -2.861 0.000 0.266 230 T C 2.180 176.897 174.700 0.029 0.000 1.040 230 T CA 1.155 63.304 62.100 0.082 0.000 1.141 230 T CB -0.536 68.403 68.868 0.119 0.000 0.868 230 T HN 0.288 nan 8.240 nan 0.000 0.444 231 C N 1.006 120.305 119.300 -0.002 0.000 2.425 231 C HA 0.079 2.822 4.460 -2.861 0.000 0.277 231 C C 2.674 177.656 174.990 -0.012 0.000 1.280 231 C CA 0.339 59.349 59.018 -0.015 0.000 1.744 231 C CB -1.354 26.358 27.740 -0.046 0.000 1.989 231 C HN 0.517 nan 8.230 nan 0.000 0.491 232 L N 0.170 121.387 121.223 -0.011 0.000 2.083 232 L HA -0.159 2.465 4.340 -2.861 0.000 0.209 232 L C 2.552 179.425 176.870 0.004 0.000 1.083 232 L CA 1.295 56.138 54.840 0.006 0.000 0.752 232 L CB -0.593 41.487 42.059 0.036 0.000 0.899 232 L HN 0.383 nan 8.230 nan 0.000 0.433 233 L N -0.539 120.687 121.223 0.006 0.000 2.042 233 L HA -0.256 2.367 4.340 -2.861 0.000 0.210 233 L C 2.487 179.355 176.870 -0.003 0.000 1.076 233 L CA 1.327 56.166 54.840 -0.000 0.000 0.749 233 L CB -0.397 41.666 42.059 0.008 0.000 0.893 233 L HN 0.300 nan 8.230 nan 0.000 0.432 234 L N -1.290 119.935 121.223 0.003 0.000 2.109 234 L HA -0.182 2.441 4.340 -2.861 0.000 0.207 234 L C 2.597 179.465 176.870 -0.004 0.000 1.086 234 L CA 1.040 55.882 54.840 0.003 0.000 0.760 234 L CB -0.292 41.773 42.059 0.010 0.000 0.910 234 L HN 0.287 nan 8.230 nan 0.000 0.437 235 M N -0.617 118.979 119.600 -0.007 0.000 2.213 235 M HA -0.222 2.541 4.480 -2.861 0.000 0.263 235 M C 1.571 177.861 176.300 -0.016 0.000 1.062 235 M CA 1.606 56.900 55.300 -0.011 0.000 1.105 235 M CB -0.376 32.218 32.600 -0.011 0.000 1.385 235 M HN 0.158 nan 8.290 nan 0.000 0.417 236 D N 0.090 120.478 120.400 -0.020 0.000 2.289 236 D HA -0.058 2.865 4.640 -2.861 0.000 0.207 236 D C 1.748 178.032 176.300 -0.027 0.000 0.966 236 D CA 0.971 54.953 54.000 -0.030 0.000 0.868 236 D CB 0.339 41.117 40.800 -0.037 0.000 0.943 236 D HN 0.189 nan 8.370 nan 0.000 0.514 237 K N -0.672 119.716 120.400 -0.019 0.000 2.276 237 K HA 0.193 2.796 4.320 -2.861 0.000 0.198 237 K C 0.359 176.951 176.600 -0.013 0.000 1.052 237 K CA 0.006 56.282 56.287 -0.017 0.000 0.984 237 K CB 0.577 33.068 32.500 -0.014 0.000 0.836 237 K HN -0.046 nan 8.250 nan 0.000 0.490 238 R N 1.600 122.095 120.500 -0.009 0.000 2.438 238 R HA 0.096 2.719 4.340 -2.861 0.000 0.287 238 R C 0.818 177.113 176.300 -0.008 0.000 1.077 238 R CA -0.009 56.087 56.100 -0.006 0.000 1.034 238 R CB 0.609 30.908 30.300 -0.002 0.000 0.993 238 R HN 0.027 nan 8.270 nan 0.000 0.459 239 K N 0.832 121.228 120.400 -0.007 0.000 2.071 239 K HA -0.237 2.366 4.320 -2.861 0.000 0.217 239 K C 0.512 177.109 176.600 -0.006 0.000 1.054 239 K CA 1.851 58.134 56.287 -0.007 0.000 0.937 239 K CB -0.033 32.465 32.500 -0.004 0.000 0.719 239 K HN 0.476 nan 8.250 nan 0.000 0.454 240 D N -1.036 119.362 120.400 -0.003 0.000 2.462 240 D HA 0.154 3.078 4.640 -2.861 0.000 0.249 240 D C -2.265 174.034 176.300 -0.001 0.000 1.117 240 D CA -2.515 51.485 54.000 -0.001 0.000 0.900 240 D CB 1.383 42.184 40.800 0.002 0.000 1.039 240 D HN -0.158 nan 8.370 nan 0.000 0.516 241 P HA -0.110 nan 4.420 nan 0.000 0.221 241 P C 1.386 178.685 177.300 -0.001 0.000 1.145 241 P CA 0.547 63.643 63.100 -0.005 0.000 0.795 241 P CB 0.340 32.034 31.700 -0.010 0.000 0.775 242 S N -0.006 115.696 115.700 0.002 0.000 2.399 242 S HA -0.135 2.619 4.470 -2.861 0.000 0.231 242 S C 1.897 176.504 174.600 0.011 0.000 1.022 242 S CA 1.681 59.886 58.200 0.008 0.000 0.983 242 S CB -0.969 62.236 63.200 0.009 0.000 0.803 242 S HN 0.287 nan 8.310 nan 0.000 0.480 243 S N 0.330 116.036 115.700 0.009 0.000 2.607 243 S HA 0.157 2.911 4.470 -2.861 0.000 0.224 243 S C 0.412 175.020 174.600 0.013 0.000 0.969 243 S CA -0.209 57.999 58.200 0.013 0.000 0.927 243 S CB -0.354 62.853 63.200 0.012 0.000 0.772 243 S HN 0.202 nan 8.310 nan 0.000 0.533 244 V N 3.314 123.231 119.914 0.006 0.000 2.446 244 V HA 0.237 2.640 4.120 -2.861 0.000 0.276 244 V C 0.013 176.103 176.094 -0.006 0.000 1.030 244 V CA -0.247 62.053 62.300 -0.000 0.000 1.033 244 V CB 0.584 32.401 31.823 -0.010 0.000 0.993 244 V HN 0.376 nan 8.190 nan 0.000 0.477 245 D N 4.852 125.253 120.400 0.002 0.000 2.427 245 D HA 0.320 3.243 4.640 -2.861 0.000 0.226 245 D C 1.008 177.295 176.300 -0.022 0.000 1.076 245 D CA -0.398 53.605 54.000 0.004 0.000 0.849 245 D CB 1.169 41.990 40.800 0.035 0.000 1.052 245 D HN 0.409 nan 8.370 nan 0.000 0.515 246 I N 3.100 123.600 120.570 -0.117 0.000 2.264 246 I HA -0.260 2.194 4.170 -2.861 0.000 0.248 246 I C 2.391 178.485 176.117 -0.039 0.000 1.111 246 I CA 0.887 62.075 61.300 -0.188 0.000 1.382 246 I CB -0.077 37.558 38.000 -0.609 0.000 1.060 246 I HN 0.400 nan 8.210 nan 0.000 0.418 247 K N 1.859 122.295 120.400 0.060 0.000 2.057 247 K HA -0.197 2.407 4.320 -2.861 0.000 0.207 247 K C 2.076 178.750 176.600 0.124 0.000 1.049 247 K CA 1.456 57.850 56.287 0.177 0.000 0.931 247 K CB 0.030 32.667 32.500 0.229 0.000 0.714 247 K HN 0.249 nan 8.250 nan 0.000 0.440 248 K N 0.342 120.796 120.400 0.090 0.000 2.057 248 K HA -0.087 2.517 4.320 -2.861 0.000 0.207 248 K C 2.062 178.717 176.600 0.091 0.000 1.049 248 K CA 1.427 57.764 56.287 0.083 0.000 0.931 248 K CB -0.082 32.458 32.500 0.066 0.000 0.714 248 K HN -0.012 nan 8.250 nan 0.000 0.440 249 V N 1.844 121.803 119.914 0.075 0.000 2.343 249 V HA -0.234 2.169 4.120 -2.861 0.000 0.247 249 V C 2.209 178.373 176.094 0.117 0.000 1.051 249 V CA 1.438 63.790 62.300 0.086 0.000 1.036 249 V CB -0.439 31.414 31.823 0.051 0.000 0.654 249 V HN 0.251 nan 8.190 nan 0.000 0.451 250 L N -0.403 120.889 121.223 0.116 0.000 2.046 250 L HA -0.109 2.515 4.340 -2.861 0.000 0.208 250 L C 2.167 179.137 176.870 0.166 0.000 1.077 250 L CA 1.777 56.706 54.840 0.148 0.000 0.747 250 L CB -0.559 41.605 42.059 0.173 0.000 0.896 250 L HN 0.195 nan 8.230 nan 0.000 0.432 251 L N -0.618 120.693 121.223 0.148 0.000 2.046 251 L HA -0.206 2.417 4.340 -2.861 0.000 0.208 251 L C 2.581 179.548 176.870 0.162 0.000 1.077 251 L CA 1.434 56.356 54.840 0.136 0.000 0.747 251 L CB -0.520 41.600 42.059 0.103 0.000 0.896 251 L HN 0.352 nan 8.230 nan 0.000 0.432 252 E N 0.577 120.882 120.200 0.175 0.000 2.058 252 E HA -0.259 2.375 4.350 -2.861 0.000 0.194 252 E C 2.231 179.052 176.600 0.369 0.000 0.997 252 E CA 1.739 58.281 56.400 0.237 0.000 0.801 252 E CB -0.178 29.654 29.700 0.220 0.000 0.746 252 E HN 0.302 nan 8.360 nan 0.000 0.450 253 M N -0.321 119.479 119.600 0.333 0.000 2.149 253 M HA -0.140 2.623 4.480 -2.861 0.000 0.261 253 M C 2.296 178.860 176.300 0.439 0.000 1.064 253 M CA 1.515 57.054 55.300 0.398 0.000 1.102 253 M CB -0.258 32.479 32.600 0.227 0.000 1.369 253 M HN 0.027 nan 8.290 nan 0.000 0.408 254 R N 0.325 121.015 120.500 0.318 0.000 2.328 254 R HA -0.077 2.546 4.340 -2.861 0.000 0.207 254 R C 1.696 178.234 176.300 0.398 0.000 1.056 254 R CA 0.705 56.994 56.100 0.314 0.000 1.016 254 R CB -0.074 30.360 30.300 0.222 0.000 0.872 254 R HN 0.416 nan 8.270 nan 0.000 0.471 255 K N -0.762 119.818 120.400 0.301 0.000 2.288 255 K HA -0.053 2.550 4.320 -2.861 0.000 0.201 255 K C 0.929 177.645 176.600 0.193 0.000 1.048 255 K CA 0.997 57.390 56.287 0.177 0.000 0.956 255 K CB 0.196 32.586 32.500 -0.183 0.000 0.746 255 K HN 0.135 nan 8.250 nan 0.000 0.461 256 F N -0.060 120.199 119.950 0.515 0.000 2.622 256 F HA 0.218 3.031 4.527 -2.858 0.000 0.288 256 F C 0.761 176.729 175.800 0.279 0.000 1.120 256 F CA -0.341 57.891 58.000 0.386 0.000 1.423 256 F CB 0.614 39.755 39.000 0.235 0.000 1.127 256 F HN -0.225 nan 8.300 nan 0.000 0.588 257 R N 1.161 121.888 120.500 0.378 0.000 2.535 257 R HA 0.402 3.025 4.340 -2.861 0.000 0.274 257 R C -0.771 175.498 176.300 -0.052 0.000 1.090 257 R CA -0.729 55.344 56.100 -0.046 0.000 0.930 257 R CB 1.429 31.745 30.300 0.028 0.000 1.223 257 R HN 0.109 nan 8.270 nan 0.000 0.441 258 M N 2.167 121.547 119.600 -0.366 0.000 2.245 258 M HA 0.396 3.159 4.480 -2.861 0.000 0.330 258 M C 0.840 177.146 176.300 0.009 0.000 1.098 258 M CA 1.325 56.576 55.300 -0.082 0.000 1.172 258 M CB 0.785 33.304 32.600 -0.135 0.000 1.467 258 M HN 0.829 nan 8.290 nan 0.000 0.454 259 G N 1.860 110.705 108.800 0.075 0.000 2.159 259 G HA2 -0.206 2.038 3.960 -2.861 0.000 0.256 259 G HA3 -0.206 2.038 3.960 -2.861 0.000 0.256 259 G C -0.075 174.892 174.900 0.111 0.000 0.977 259 G CA 0.083 45.232 45.100 0.082 0.000 0.652 259 G HN 0.771 nan 8.290 nan 0.000 0.531 260 L N 1.315 122.611 121.223 0.123 0.000 2.513 260 L HA 0.314 2.937 4.340 -2.861 0.000 0.272 260 L C 0.980 177.953 176.870 0.171 0.000 1.187 260 L CA -0.197 54.719 54.840 0.127 0.000 0.895 260 L CB 0.111 42.251 42.059 0.136 0.000 1.147 260 L HN 0.290 nan 8.230 nan 0.000 0.483 261 I N 3.115 123.772 120.570 0.144 0.000 7.932 261 I HA -0.237 2.216 4.170 -2.861 0.000 0.126 261 I C 0.738 176.974 176.117 0.197 0.000 1.847 261 I CA 0.487 61.883 61.300 0.159 0.000 2.038 261 I CB -0.911 37.223 38.000 0.225 0.000 3.738 261 I HN 0.903 nan 8.210 nan 0.000 0.169 262 Q N 2.313 122.155 119.800 0.071 0.000 2.384 262 Q HA 0.128 2.751 4.340 -2.861 0.000 0.207 262 Q C 0.807 176.809 176.000 0.004 0.000 0.904 262 Q CA 1.193 57.049 55.803 0.089 0.000 0.933 262 Q CB 0.912 29.653 28.738 0.005 0.000 1.077 262 Q HN 0.879 nan 8.270 nan 0.000 0.522 263 T N -5.525 108.859 114.554 -0.284 0.000 2.868 263 T HA 0.578 3.212 4.350 -2.861 0.000 0.306 263 T C 0.499 174.685 174.700 -0.857 0.000 1.224 263 T CA -0.315 61.507 62.100 -0.464 0.000 1.012 263 T CB 1.462 70.225 68.868 -0.175 0.000 1.221 263 T HN -0.090 nan 8.240 nan 0.000 0.499 264 A N 0.670 123.068 122.820 -0.703 0.000 1.972 264 A HA -0.006 2.598 4.320 -2.861 0.000 0.219 264 A C 1.838 179.250 177.584 -0.287 0.000 1.169 264 A CA 1.683 53.469 52.037 -0.417 0.000 0.635 264 A CB -0.929 18.048 19.000 -0.039 0.000 0.810 264 A HN 0.883 nan 8.150 nan 0.000 0.446 265 D N -0.579 119.681 120.400 -0.234 0.000 2.144 265 D HA -0.118 2.805 4.640 -2.861 0.000 0.200 265 D C 2.096 178.300 176.300 -0.161 0.000 0.978 265 D CA 1.158 55.031 54.000 -0.212 0.000 0.833 265 D CB -0.276 40.450 40.800 -0.123 0.000 0.961 265 D HN 0.601 nan 8.370 nan 0.000 0.470 266 Q N -0.098 119.636 119.800 -0.110 0.000 2.167 266 Q HA -0.097 2.527 4.340 -2.861 0.000 0.202 266 Q C 2.167 178.186 176.000 0.032 0.000 0.970 266 Q CA 0.408 56.229 55.803 0.030 0.000 0.855 266 Q CB 0.024 28.789 28.738 0.045 0.000 0.911 266 Q HN 0.157 nan 8.270 nan 0.000 0.438 267 L N 0.876 122.050 121.223 -0.082 0.000 2.017 267 L HA -0.193 2.430 4.340 -2.861 0.000 0.208 267 L C 2.389 179.205 176.870 -0.090 0.000 1.073 267 L CA 1.784 56.657 54.840 0.055 0.000 0.745 267 L CB -0.381 41.755 42.059 0.127 0.000 0.894 267 L HN 0.046 nan 8.230 nan 0.000 0.432 268 R N -1.371 118.776 120.500 -0.589 0.000 2.091 268 R HA -0.257 2.367 4.340 -2.861 0.000 0.238 268 R C 2.389 178.526 176.300 -0.271 0.000 1.136 268 R CA 2.026 57.422 56.100 -1.173 0.000 0.959 268 R CB -0.676 28.592 30.300 -1.720 0.000 0.856 268 R HN 0.424 nan 8.270 nan 0.000 0.437 269 F N 1.404 121.194 119.950 -0.267 0.000 2.126 269 F HA -0.197 2.597 4.527 -2.888 0.000 0.299 269 F C 2.198 177.948 175.800 -0.085 0.000 1.096 269 F CA 1.970 59.862 58.000 -0.180 0.000 1.255 269 F CB -0.366 38.483 39.000 -0.252 0.000 0.997 269 F HN -0.007 nan 8.300 nan 0.000 0.479 270 S N -0.435 115.247 115.700 -0.029 0.000 2.359 270 S HA -0.238 2.516 4.470 -2.861 0.000 0.224 270 S C 1.854 176.456 174.600 0.003 0.000 1.035 270 S CA 1.629 59.808 58.200 -0.035 0.000 1.018 270 S CB -0.943 62.339 63.200 0.137 0.000 0.876 270 S HN 0.538 nan 8.310 nan 0.000 0.448 271 Y N 1.356 121.650 120.300 -0.009 0.000 2.114 271 Y HA -0.147 2.685 4.550 -2.862 0.000 0.282 271 Y C 2.430 178.260 175.900 -0.116 0.000 1.165 271 Y CA 1.033 59.192 58.100 0.099 0.000 1.148 271 Y CB -0.269 38.489 38.460 0.497 0.000 0.972 271 Y HN 0.179 nan 8.280 nan 0.000 0.504 272 L N -0.604 120.579 121.223 -0.067 0.000 2.083 272 L HA -0.243 2.380 4.340 -2.861 0.000 0.209 272 L C 2.511 179.149 176.870 -0.387 0.000 1.083 272 L CA 1.394 56.005 54.840 -0.382 0.000 0.752 272 L CB -0.571 41.297 42.059 -0.319 0.000 0.899 272 L HN 0.313 nan 8.230 nan 0.000 0.433 273 A N -0.796 121.729 122.820 -0.492 0.000 1.898 273 A HA -0.153 2.451 4.320 -2.861 0.000 0.216 273 A C 2.181 179.642 177.584 -0.206 0.000 1.181 273 A CA 1.673 53.465 52.037 -0.408 0.000 0.620 273 A CB -0.775 17.939 19.000 -0.475 0.000 0.819 273 A HN 0.288 nan 8.150 nan 0.000 0.442 274 V N 0.183 119.999 119.914 -0.162 0.000 2.343 274 V HA -0.274 2.130 4.120 -2.861 0.000 0.247 274 V C 2.423 178.466 176.094 -0.085 0.000 1.051 274 V CA 2.053 64.293 62.300 -0.100 0.000 1.036 274 V CB -0.687 31.074 31.823 -0.105 0.000 0.654 274 V HN 0.566 nan 8.190 nan 0.000 0.451 275 I N -0.304 120.192 120.570 -0.124 0.000 2.142 275 I HA -0.204 2.250 4.170 -2.861 0.000 0.240 275 I C 2.653 178.716 176.117 -0.091 0.000 1.078 275 I CA 1.480 62.708 61.300 -0.119 0.000 1.343 275 I CB -0.434 37.438 38.000 -0.214 0.000 1.046 275 I HN 0.295 nan 8.210 nan 0.000 0.405 276 E N 0.806 120.933 120.200 -0.121 0.000 2.110 276 E HA -0.148 2.486 4.350 -2.861 0.000 0.193 276 E C 2.249 178.870 176.600 0.035 0.000 0.988 276 E CA 1.317 57.679 56.400 -0.062 0.000 0.804 276 E CB -0.580 29.054 29.700 -0.109 0.000 0.745 276 E HN 0.591 nan 8.360 nan 0.000 0.458 277 G N 1.560 110.379 108.800 0.031 0.000 2.421 277 G HA2 -0.244 2.000 3.960 -2.861 0.000 0.216 277 G HA3 -0.244 2.000 3.960 -2.861 0.000 0.216 277 G C 1.790 176.801 174.900 0.185 0.000 1.171 277 G CA 1.507 46.711 45.100 0.173 0.000 0.775 277 G HN 0.399 nan 8.290 nan 0.000 0.543 278 A N 0.843 123.709 122.820 0.077 0.000 1.917 278 A HA -0.096 2.507 4.320 -2.861 0.000 0.219 278 A C 2.319 179.932 177.584 0.049 0.000 1.182 278 A CA 2.232 54.296 52.037 0.045 0.000 0.633 278 A CB -0.416 18.589 19.000 0.008 0.000 0.819 278 A HN 0.406 nan 8.150 nan 0.000 0.448 279 K N -1.794 118.646 120.400 0.065 0.000 2.057 279 K HA -0.083 2.520 4.320 -2.861 0.000 0.207 279 K C 1.767 178.434 176.600 0.112 0.000 1.049 279 K CA 1.497 57.824 56.287 0.066 0.000 0.931 279 K CB -0.324 32.212 32.500 0.061 0.000 0.714 279 K HN 0.452 nan 8.250 nan 0.000 0.440 280 F N 1.504 121.460 119.950 0.011 0.000 2.102 280 F HA -0.154 2.656 4.527 -2.860 0.000 0.298 280 F C 1.798 177.574 175.800 -0.040 0.000 1.105 280 F CA 1.175 59.183 58.000 0.014 0.000 1.239 280 F CB -0.024 39.034 39.000 0.097 0.000 0.991 280 F HN -0.078 nan 8.300 nan 0.000 0.474 281 I N 0.009 120.545 120.570 -0.057 0.000 2.830 281 I HA -0.229 2.224 4.170 -2.861 0.000 0.263 281 I C 2.309 178.324 176.117 -0.170 0.000 1.230 281 I CA 0.881 62.057 61.300 -0.206 0.000 1.480 281 I CB -1.118 36.821 38.000 -0.103 0.000 1.095 281 I HN 0.336 nan 8.210 nan 0.000 0.455 282 M N 0.239 119.777 119.600 -0.104 0.000 2.175 282 M HA -0.048 2.715 4.480 -2.861 0.000 0.264 282 M C 1.226 177.456 176.300 -0.117 0.000 1.063 282 M CA 1.119 56.369 55.300 -0.083 0.000 1.119 282 M CB -0.086 32.489 32.600 -0.041 0.000 1.377 282 M HN 0.183 nan 8.290 nan 0.000 0.415 283 G N 0.000 108.699 108.800 -0.168 0.000 5.446 283 G HA2 0.000 2.243 3.960 -2.861 0.000 0.244 283 G HA3 0.000 2.243 3.960 -2.861 0.000 0.244 283 G CA 0.000 44.986 45.100 -0.189 0.000 0.502 283 G HN 0.000 nan 8.290 nan 0.000 0.925