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 2vpm_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMSSLQRASV SFNKPGHIPF GAVQGYAPGG VPAYSNKHDH YFSGERNIED DATA SEQUENCE NIFFGFKYQC VEFARRWLLV RKGLLLPDVN WACHIFQLKE VRDAATTESF DATA SEQUENCE AVLQVRNGTT TKPEADALLV YPSTDANPVG HVGTITEVGD DYVCVADQNY DATA SEQUENCE RFHKWESSCA YKLKLDHRDG IWTIIDDIDA DEIEIPLGWL TFPGRANRPE DATA SEQUENCE GAPPVALHPS LHFKEPPKPY LLRRNFLPTE SKANWLDMNN PAERLFVEEF DATA SEQUENCE GXXXXXXXXX XXVVSYYESN HEFHLRCVAY GTQLHAIFME ATAQVIESDE DATA SEQUENCE KLRLFAIPEE FWPRIRHSWK YQQTYISGRF DFAFNNETGE VKCFEYNADS DATA SEQUENCE ASTLLECGLI QQKWAESVGL DKQDTRGSGF AVERNLKMAW ANSGATGRVH DATA SEQUENCE FCVDEEREEQ YTALYCMQAA EAVGLEGKLC ILFDEFRFDD NGHVVDSDGV DATA SEQUENCE RVRNVWKTWM WESAITDYYA AREERGENWK PSPKDKVRLC DLLLGDDWEI DATA SEQUENCE LYFEPMWKVI PSNKAILPMI YHNHPEHPAI LKAEYELTDE LRKHGYAKKP DATA SEQUENCE IVXXXXXXXX XXXXXXXXXX XXXXXXXXXN MIYQQLFELK KQDDYYAIIG DATA SEQUENCE GWMIGDAFSG TGIREDKSVI TGVDSPFAAV RIKT 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.336 175.328 0.014 0.000 0.993 0 H CA 0.000 56.055 56.048 0.012 0.000 1.023 0 H CB 0.000 29.769 29.762 0.012 0.000 1.292 1 M N 1.205 120.434 119.600 -0.618 0.000 2.228 1 M HA 0.273 4.714 4.480 -0.066 0.000 0.326 1 M C -0.191 175.976 176.300 -0.223 0.000 1.122 1 M CA 0.414 55.503 55.300 -0.352 0.000 1.161 1 M CB 1.311 33.674 32.600 -0.395 0.000 1.437 1 M HN 0.365 nan 8.290 nan 0.000 0.465 2 S N -0.771 114.861 115.700 -0.112 0.000 2.562 2 S HA 0.280 4.710 4.470 -0.066 0.000 0.274 2 S C 0.276 174.857 174.600 -0.032 0.000 1.160 2 S CA -0.640 57.524 58.200 -0.059 0.000 0.933 2 S CB 1.247 64.431 63.200 -0.026 0.000 1.100 2 S HN 0.774 nan 8.310 nan 0.000 0.468 3 S N 3.525 119.214 115.700 -0.017 0.000 2.562 3 S HA 0.205 4.635 4.470 -0.066 0.000 0.221 3 S C 0.435 175.039 174.600 0.007 0.000 0.975 3 S CA 0.077 58.268 58.200 -0.014 0.000 0.918 3 S CB -0.395 62.791 63.200 -0.022 0.000 0.772 3 S HN 0.487 nan 8.310 nan 0.000 0.531 4 L N 2.729 123.974 121.223 0.037 0.000 2.418 4 L HA 0.304 4.604 4.340 -0.066 0.000 0.274 4 L C 1.393 178.292 176.870 0.048 0.000 1.135 4 L CA 0.523 55.402 54.840 0.066 0.000 0.870 4 L CB 0.436 42.564 42.059 0.115 0.000 1.154 4 L HN 0.274 nan 8.230 nan 0.000 0.462 5 Q N 2.916 122.741 119.800 0.041 0.000 2.178 5 Q HA 0.154 4.454 4.340 -0.066 0.000 0.195 5 Q C 0.189 176.230 176.000 0.068 0.000 0.960 5 Q CA 0.397 56.222 55.803 0.036 0.000 0.843 5 Q CB 0.229 28.975 28.738 0.013 0.000 0.927 5 Q HN 0.491 nan 8.270 nan 0.000 0.487 6 R N 1.174 121.738 120.500 0.106 0.000 2.389 6 R HA 0.404 4.705 4.340 -0.066 0.000 0.295 6 R C -0.546 175.905 176.300 0.251 0.000 1.075 6 R CA -0.340 55.863 56.100 0.172 0.000 1.005 6 R CB 0.868 31.302 30.300 0.223 0.000 0.987 6 R HN 0.144 nan 8.270 nan 0.000 0.452 7 A N 2.387 125.297 122.820 0.150 0.000 2.407 7 A HA 0.172 4.452 4.320 -0.066 0.000 0.248 7 A C 0.412 178.021 177.584 0.041 0.000 1.082 7 A CA -0.410 51.684 52.037 0.094 0.000 0.785 7 A CB 0.376 19.392 19.000 0.027 0.000 1.020 7 A HN 0.849 nan 8.150 nan 0.000 0.489 8 S N 0.465 116.158 115.700 -0.012 0.000 2.569 8 S HA 0.369 4.800 4.470 -0.066 0.000 0.274 8 S C 0.199 174.636 174.600 -0.271 0.000 1.353 8 S CA 0.133 58.201 58.200 -0.220 0.000 1.023 8 S CB 0.279 63.399 63.200 -0.132 0.000 0.876 8 S HN 1.992 nan 8.310 nan 0.000 0.540 9 V N -1.474 118.207 119.914 -0.387 0.000 2.823 9 V HA 0.956 5.037 4.120 -0.066 0.000 0.312 9 V C -0.230 175.660 176.094 -0.339 0.000 1.072 9 V CA -0.481 61.626 62.300 -0.322 0.000 0.937 9 V CB 1.398 33.029 31.823 -0.320 0.000 1.013 9 V HN 1.095 nan 8.190 nan 0.000 0.430 10 S N 1.490 116.989 115.700 -0.336 0.000 2.565 10 S HA 0.705 5.135 4.470 -0.066 0.000 0.269 10 S C -0.569 173.812 174.600 -0.364 0.000 1.153 10 S CA -0.386 57.605 58.200 -0.348 0.000 0.835 10 S CB 1.665 64.738 63.200 -0.212 0.000 1.122 10 S HN 0.629 nan 8.310 nan 0.000 0.462 11 F N 1.599 121.459 119.950 -0.150 0.000 2.789 11 F HA 0.363 4.851 4.527 -0.067 0.000 0.300 11 F C 1.094 176.833 175.800 -0.103 0.000 1.132 11 F CA -0.155 57.755 58.000 -0.151 0.000 1.404 11 F CB 0.014 38.945 39.000 -0.116 0.000 1.114 11 F HN 0.369 nan 8.300 nan 0.000 0.584 12 N N 2.026 120.762 118.700 0.060 0.000 2.482 12 N HA 0.069 4.770 4.740 -0.066 0.000 0.242 12 N C -0.015 175.444 175.510 -0.085 0.000 1.100 12 N CA 0.031 53.094 53.050 0.022 0.000 0.946 12 N CB 0.484 38.988 38.487 0.029 0.000 1.227 12 N HN 0.167 nan 8.380 nan 0.000 0.508 13 K N 1.829 122.100 120.400 -0.214 0.000 2.258 13 K HA 0.220 4.501 4.320 -0.066 0.000 0.264 13 K C -2.192 174.249 176.600 -0.264 0.000 1.007 13 K CA -1.254 54.818 56.287 -0.359 0.000 0.941 13 K CB 0.158 32.237 32.500 -0.703 0.000 0.966 13 K HN 0.199 nan 8.250 nan 0.000 0.480 14 P HA -0.047 nan 4.420 nan 0.000 0.264 14 P C 0.584 177.913 177.300 0.048 0.000 1.193 14 P CA 0.767 63.840 63.100 -0.045 0.000 0.763 14 P CB 0.588 32.267 31.700 -0.035 0.000 0.810 15 G N 2.352 111.231 108.800 0.132 0.000 2.317 15 G HA2 -0.217 3.704 3.960 -0.066 0.000 0.227 15 G HA3 -0.217 3.704 3.960 -0.066 0.000 0.227 15 G C -0.016 175.104 174.900 0.367 0.000 1.042 15 G CA -0.324 44.922 45.100 0.242 0.000 0.623 15 G HN 0.607 nan 8.290 nan 0.000 0.509 16 H N 1.943 121.094 119.070 0.136 0.000 2.899 16 H HA 0.532 5.049 4.556 -0.066 0.000 0.303 16 H C 1.432 176.833 175.328 0.121 0.000 1.042 16 H CA 0.063 56.209 56.048 0.162 0.000 1.479 16 H CB 0.194 29.992 29.762 0.061 0.000 1.493 16 H HN 0.814 nan 8.280 nan 0.000 0.534 17 I N 2.367 123.076 120.570 0.230 0.000 2.945 17 I HA 0.426 4.556 4.170 -0.066 0.000 0.292 17 I C -2.151 174.046 176.117 0.134 0.000 1.093 17 I CA -2.240 59.143 61.300 0.139 0.000 1.336 17 I CB 0.986 39.029 38.000 0.072 0.000 1.435 17 I HN 0.310 nan 8.210 nan 0.000 0.593 18 P HA 0.094 nan 4.420 nan 0.000 0.274 18 P C -0.601 176.783 177.300 0.139 0.000 1.231 18 P CA -0.139 63.036 63.100 0.124 0.000 0.790 18 P CB 0.442 32.211 31.700 0.115 0.000 0.951 19 F N 1.832 121.796 119.950 0.024 0.000 2.604 19 F HA 0.188 4.675 4.527 -0.066 0.000 0.393 19 F C 1.541 177.412 175.800 0.118 0.000 1.043 19 F CA 2.272 60.310 58.000 0.065 0.000 1.227 19 F CB -0.344 38.642 39.000 -0.023 0.000 1.016 19 F HN 0.751 nan 8.300 nan 0.000 0.556 20 G N 3.281 111.794 108.800 -0.479 0.000 2.258 20 G HA2 -0.179 3.741 3.960 -0.066 0.000 0.233 20 G HA3 -0.179 3.741 3.960 -0.066 0.000 0.233 20 G C 0.355 175.153 174.900 -0.170 0.000 1.006 20 G CA -0.049 44.863 45.100 -0.314 0.000 0.620 20 G HN 1.402 nan 8.290 nan 0.000 0.511 21 A N 0.208 122.972 122.820 -0.094 0.000 2.425 21 A HA 0.605 4.885 4.320 -0.066 0.000 0.242 21 A C 0.681 178.158 177.584 -0.179 0.000 1.077 21 A CA 0.621 52.611 52.037 -0.078 0.000 0.781 21 A CB 0.719 19.693 19.000 -0.042 0.000 1.020 21 A HN 1.185 nan 8.150 nan 0.000 0.494 22 V N 2.730 122.504 119.914 -0.233 0.000 2.461 22 V HA 0.069 4.149 4.120 -0.066 0.000 0.275 22 V C 1.044 176.818 176.094 -0.533 0.000 1.047 22 V CA 0.108 62.101 62.300 -0.511 0.000 0.955 22 V CB 0.831 32.332 31.823 -0.538 0.000 0.988 22 V HN 1.086 nan 8.190 nan 0.000 0.471 23 Q N 3.268 122.599 119.800 -0.781 0.000 2.163 23 Q HA 0.306 4.606 4.340 -0.066 0.000 0.198 23 Q C 0.987 176.338 176.000 -1.080 0.000 0.954 23 Q CA 0.930 56.198 55.803 -0.892 0.000 0.851 23 Q CB 0.452 28.496 28.738 -1.157 0.000 0.928 23 Q HN 0.974 nan 8.270 nan 0.000 0.459 24 G N -1.194 106.787 108.800 -1.366 0.000 2.325 24 G HA2 0.350 4.270 3.960 -0.066 0.000 0.295 24 G HA3 0.350 4.270 3.960 -0.066 0.000 0.295 24 G C -2.129 172.157 174.900 -1.023 0.000 1.274 24 G CA -0.909 43.629 45.100 -0.937 0.000 0.857 24 G HN 0.065 nan 8.290 nan 0.000 0.499 25 Y N 0.147 120.315 120.300 -0.219 0.000 2.373 25 Y HA 0.677 5.187 4.550 -0.066 0.000 0.336 25 Y C 0.672 176.689 175.900 0.194 0.000 0.979 25 Y CA -0.216 57.852 58.100 -0.053 0.000 1.080 25 Y CB 2.273 40.704 38.460 -0.047 0.000 1.190 25 Y HN 0.855 nan 8.280 nan 0.000 0.446 26 A N 4.352 127.424 122.820 0.419 0.000 2.332 26 A HA 0.621 4.901 4.320 -0.066 0.000 0.258 26 A C -2.636 175.135 177.584 0.312 0.000 1.087 26 A CA -1.733 50.563 52.037 0.432 0.000 0.802 26 A CB -0.094 19.255 19.000 0.582 0.000 1.042 26 A HN 0.463 nan 8.150 nan 0.000 0.489 27 P HA 0.266 nan 4.420 nan 0.000 0.265 27 P C 0.914 178.313 177.300 0.164 0.000 1.193 27 P CA 1.866 65.071 63.100 0.175 0.000 0.765 27 P CB 0.610 32.398 31.700 0.147 0.000 0.823 28 G N 2.106 110.955 108.800 0.082 0.000 2.195 28 G HA2 -0.034 3.886 3.960 -0.066 0.000 0.224 28 G HA3 -0.034 3.886 3.960 -0.066 0.000 0.224 28 G C 0.650 175.563 174.900 0.022 0.000 0.990 28 G CA 0.245 45.355 45.100 0.017 0.000 0.639 28 G HN 1.044 nan 8.290 nan 0.000 0.514 29 G N -1.485 107.365 108.800 0.082 0.000 2.248 29 G HA2 0.114 4.034 3.960 -0.066 0.000 0.263 29 G HA3 0.114 4.034 3.960 -0.066 0.000 0.263 29 G C 0.053 175.063 174.900 0.184 0.000 1.082 29 G CA 0.441 45.599 45.100 0.097 0.000 0.863 29 G HN 1.657 nan 8.290 nan 0.000 0.495 30 V N 1.721 121.765 119.914 0.217 0.000 2.328 30 V HA 0.495 4.575 4.120 -0.066 0.000 0.278 30 V C -1.384 174.771 176.094 0.102 0.000 1.021 30 V CA -1.716 60.661 62.300 0.128 0.000 0.838 30 V CB 1.665 33.545 31.823 0.095 0.000 0.999 30 V HN 0.316 nan 8.190 nan 0.000 0.447 31 P HA 0.404 nan 4.420 nan 0.000 0.278 31 P C -0.728 176.213 177.300 -0.598 0.000 1.238 31 P CA -0.227 62.429 63.100 -0.739 0.000 0.794 31 P CB 1.538 32.648 31.700 -0.985 0.000 0.955 32 A N 3.442 125.712 122.820 -0.918 0.000 2.303 32 A HA 0.609 4.889 4.320 -0.066 0.000 0.320 32 A C -1.020 175.969 177.584 -0.991 0.000 1.192 32 A CA -0.550 51.022 52.037 -0.774 0.000 0.821 32 A CB 0.227 18.636 19.000 -0.984 0.000 1.188 32 A HN 0.433 nan 8.150 nan 0.000 0.492 33 Y N 1.006 120.984 120.300 -0.536 0.000 2.403 33 Y HA 0.529 5.039 4.550 -0.066 0.000 0.323 33 Y C 1.169 176.784 175.900 -0.475 0.000 1.226 33 Y CA -0.293 57.353 58.100 -0.756 0.000 1.235 33 Y CB 1.591 39.069 38.460 -1.636 0.000 1.248 33 Y HN 0.606 nan 8.280 nan 0.000 0.489 34 S N 0.962 116.522 115.700 -0.233 0.000 2.523 34 S HA 0.066 4.496 4.470 -0.066 0.000 0.275 34 S C 0.411 175.078 174.600 0.111 0.000 1.281 34 S CA -0.530 57.681 58.200 0.018 0.000 1.050 34 S CB 0.044 63.279 63.200 0.058 0.000 0.937 34 S HN 0.737 nan 8.310 nan 0.000 0.492 35 N N 3.394 122.364 118.700 0.451 0.000 2.295 35 N HA 0.180 4.880 4.740 -0.066 0.000 0.221 35 N C 0.851 176.598 175.510 0.395 0.000 1.129 35 N CA 0.094 53.499 53.050 0.592 0.000 0.836 35 N CB -0.332 38.552 38.487 0.662 0.000 1.040 35 N HN 0.860 nan 8.380 nan 0.000 0.494 36 K N -1.637 118.871 120.400 0.180 0.000 9.671 36 K HA -0.340 3.940 4.320 -0.066 0.000 0.509 36 K C -0.913 175.356 176.600 -0.553 0.000 0.371 36 K CA 2.167 58.359 56.287 -0.159 0.000 1.956 36 K CB -1.037 31.154 32.500 -0.514 0.000 0.711 36 K HN 0.675 nan 8.250 nan 0.000 1.081 37 H N -0.118 118.551 119.070 -0.668 0.000 3.003 37 H HA 0.423 4.939 4.556 -0.066 0.000 0.327 37 H C -1.484 173.672 175.328 -0.287 0.000 1.353 37 H CA -0.512 54.968 56.048 -0.946 0.000 1.142 37 H CB 0.668 30.298 29.762 -0.220 0.000 1.864 37 H HN 0.303 nan 8.280 nan 0.000 0.529 38 D N -0.459 120.039 120.400 0.162 0.000 2.400 38 D HA 0.092 4.693 4.640 -0.066 0.000 0.238 38 D C 0.032 176.489 176.300 0.263 0.000 1.157 38 D CA 0.291 54.432 54.000 0.234 0.000 0.889 38 D CB 0.244 41.066 40.800 0.037 0.000 1.199 38 D HN 0.829 nan 8.370 nan 0.000 0.436 39 H N -1.319 117.914 119.070 0.272 0.000 3.641 39 H HA -0.259 4.258 4.556 -0.066 0.000 0.193 39 H C -0.548 174.920 175.328 0.234 0.000 1.013 39 H CA 1.007 57.185 56.048 0.217 0.000 1.212 39 H CB -2.294 27.570 29.762 0.171 0.000 1.089 39 H HN 0.659 nan 8.280 nan 0.000 0.339 40 Y N 0.895 121.265 120.300 0.116 0.000 2.377 40 Y HA 0.339 4.848 4.550 -0.067 0.000 0.330 40 Y C -0.258 175.769 175.900 0.211 0.000 1.108 40 Y CA -0.446 57.652 58.100 -0.003 0.000 1.308 40 Y CB 0.294 38.532 38.460 -0.371 0.000 1.216 40 Y HN 0.076 nan 8.280 nan 0.000 0.518 41 F N 5.757 125.393 119.950 -0.524 0.000 2.460 41 F HA 0.272 4.759 4.527 -0.067 0.000 0.341 41 F C 0.860 176.317 175.800 -0.572 0.000 1.130 41 F CA -1.192 56.594 58.000 -0.358 0.000 0.962 41 F CB 1.279 40.164 39.000 -0.192 0.000 1.171 41 F HN 0.560 nan 8.300 nan 0.000 0.436 42 S N 3.254 118.607 115.700 -0.579 0.000 2.414 42 S HA 0.163 4.594 4.470 -0.066 0.000 0.227 42 S C 1.802 175.991 174.600 -0.685 0.000 1.022 42 S CA 0.797 58.683 58.200 -0.523 0.000 0.958 42 S CB -0.590 62.564 63.200 -0.077 0.000 0.797 42 S HN 1.781 nan 8.310 nan 0.000 0.493 43 G N 0.875 108.943 108.800 -1.219 0.000 2.212 43 G HA2 -0.278 3.642 3.960 -0.066 0.000 0.266 43 G HA3 -0.278 3.642 3.960 -0.066 0.000 0.266 43 G C -0.179 174.635 174.900 -0.143 0.000 0.978 43 G CA 0.398 44.977 45.100 -0.869 0.000 0.632 43 G HN 0.635 nan 8.290 nan 0.000 0.537 44 E N 1.094 121.266 120.200 -0.047 0.000 2.194 44 E HA 0.431 4.741 4.350 -0.066 0.000 0.284 44 E C 0.692 177.320 176.600 0.047 0.000 1.035 44 E CA -0.601 55.808 56.400 0.015 0.000 0.836 44 E CB 0.706 30.410 29.700 0.006 0.000 1.070 44 E HN 0.339 nan 8.360 nan 0.000 0.401 45 R N 2.263 122.698 120.500 -0.108 0.000 2.490 45 R HA 0.120 4.420 4.340 -0.066 0.000 0.280 45 R C -0.028 176.225 176.300 -0.077 0.000 1.077 45 R CA -0.393 55.575 56.100 -0.220 0.000 1.065 45 R CB 0.357 30.435 30.300 -0.371 0.000 1.003 45 R HN 0.330 nan 8.270 nan 0.000 0.470 46 N N 3.279 121.963 118.700 -0.026 0.000 2.485 46 N HA 0.248 4.948 4.740 -0.066 0.000 0.243 46 N C -1.298 174.252 175.510 0.066 0.000 0.987 46 N CA -0.213 52.854 53.050 0.029 0.000 0.940 46 N CB 0.446 38.971 38.487 0.064 0.000 1.122 46 N HN 0.439 nan 8.380 nan 0.000 0.509 47 I N 1.621 122.204 120.570 0.023 0.000 2.478 47 I HA 0.318 4.448 4.170 -0.066 0.000 0.287 47 I C -0.382 175.716 176.117 -0.031 0.000 1.042 47 I CA -0.675 60.584 61.300 -0.069 0.000 1.067 47 I CB 2.011 39.967 38.000 -0.074 0.000 1.233 47 I HN 0.382 nan 8.210 nan 0.000 0.431 48 E N 6.176 126.321 120.200 -0.090 0.000 2.246 48 E HA 0.216 4.526 4.350 -0.066 0.000 0.266 48 E C -1.094 175.467 176.600 -0.066 0.000 0.880 48 E CA -0.465 55.941 56.400 0.009 0.000 0.762 48 E CB 1.178 31.003 29.700 0.209 0.000 1.180 48 E HN 0.586 nan 8.360 nan 0.000 0.416 49 D N 3.976 124.345 120.400 -0.051 0.000 2.708 49 D HA -0.217 4.383 4.640 -0.066 0.000 0.236 49 D C -0.274 175.902 176.300 -0.206 0.000 1.146 49 D CA 1.097 55.044 54.000 -0.088 0.000 0.662 49 D CB -1.069 39.715 40.800 -0.028 0.000 1.059 49 D HN 0.736 nan 8.370 nan 0.000 0.428 50 N N -1.829 116.743 118.700 -0.214 0.000 2.778 50 N HA -0.233 4.467 4.740 -0.066 0.000 0.249 50 N C -0.118 175.316 175.510 -0.126 0.000 1.069 50 N CA 1.058 53.959 53.050 -0.248 0.000 0.831 50 N CB -1.265 36.819 38.487 -0.673 0.000 1.142 50 N HN 0.576 nan 8.380 nan 0.000 0.573 51 I N 0.853 121.306 120.570 -0.194 0.000 2.315 51 I HA 0.193 4.324 4.170 -0.066 0.000 0.291 51 I C 0.323 176.165 176.117 -0.457 0.000 1.006 51 I CA -0.768 60.359 61.300 -0.288 0.000 1.265 51 I CB 0.524 38.230 38.000 -0.489 0.000 1.387 51 I HN -0.076 nan 8.210 nan 0.000 0.475 52 F N 7.633 127.313 119.950 -0.450 0.000 2.405 52 F HA 0.344 4.831 4.527 -0.067 0.000 0.358 52 F C 0.192 175.748 175.800 -0.406 0.000 1.151 52 F CA -0.775 56.892 58.000 -0.556 0.000 1.161 52 F CB 0.192 38.722 39.000 -0.784 0.000 1.245 52 F HN 0.340 nan 8.300 nan 0.000 0.545 53 F N 3.423 123.096 119.950 -0.461 0.000 2.163 53 F HA 0.320 4.807 4.527 -0.067 0.000 0.297 53 F C 1.723 177.095 175.800 -0.712 0.000 1.094 53 F CA 0.892 58.638 58.000 -0.424 0.000 1.290 53 F CB -0.808 38.077 39.000 -0.192 0.000 1.017 53 F HN 0.583 nan 8.300 nan 0.000 0.483 54 G N -1.685 106.589 108.800 -0.878 0.000 2.351 54 G HA2 0.214 4.134 3.960 -0.066 0.000 0.279 54 G HA3 0.214 4.134 3.960 -0.066 0.000 0.279 54 G C -1.674 173.044 174.900 -0.303 0.000 1.297 54 G CA -1.282 43.364 45.100 -0.756 0.000 0.886 54 G HN -0.157 nan 8.290 nan 0.000 0.493 55 F N 1.810 121.818 119.950 0.097 0.000 2.384 55 F HA 0.516 5.003 4.527 -0.066 0.000 0.338 55 F C 1.329 177.155 175.800 0.044 0.000 1.103 55 F CA -0.182 57.931 58.000 0.189 0.000 1.157 55 F CB 1.380 40.609 39.000 0.380 0.000 1.167 55 F HN 0.218 nan 8.300 nan 0.000 0.529 56 K N 2.199 122.636 120.400 0.062 0.000 2.414 56 K HA -0.013 4.268 4.320 -0.066 0.000 0.272 56 K C -0.903 175.700 176.600 0.006 0.000 0.993 56 K CA 0.021 56.039 56.287 -0.448 0.000 0.964 56 K CB 0.222 32.403 32.500 -0.532 0.000 0.925 56 K HN 0.447 nan 8.250 nan 0.000 0.487 57 Y N 2.279 122.751 120.300 0.286 0.000 2.547 57 Y HA -0.064 4.446 4.550 -0.067 0.000 0.338 57 Y C 0.814 176.894 175.900 0.301 0.000 1.239 57 Y CA -0.025 58.210 58.100 0.225 0.000 1.897 57 Y CB -0.846 37.663 38.460 0.082 0.000 1.808 57 Y HN 0.439 nan 8.280 nan 0.000 0.428 58 Q N 0.582 120.614 119.800 0.388 0.000 2.318 58 Q HA 0.165 4.466 4.340 -0.066 0.000 0.222 58 Q C 1.427 177.608 176.000 0.302 0.000 1.003 58 Q CA -0.100 55.917 55.803 0.356 0.000 0.936 58 Q CB 0.741 29.697 28.738 0.364 0.000 1.204 58 Q HN 0.757 nan 8.270 nan 0.000 0.524 59 C N -1.319 118.128 119.300 0.245 0.000 2.486 59 C HA 0.071 4.491 4.460 -0.066 0.000 0.279 59 C C 2.074 177.154 174.990 0.148 0.000 1.302 59 C CA 0.317 59.435 59.018 0.165 0.000 1.720 59 C CB -0.940 26.827 27.740 0.046 0.000 2.030 59 C HN 0.647 nan 8.230 nan 0.000 0.490 60 V N 1.855 121.859 119.914 0.150 0.000 2.568 60 V HA -0.185 3.895 4.120 -0.066 0.000 0.253 60 V C 3.065 179.250 176.094 0.152 0.000 1.072 60 V CA 2.380 64.769 62.300 0.147 0.000 1.084 60 V CB -0.902 31.015 31.823 0.157 0.000 0.676 60 V HN 0.640 nan 8.190 nan 0.000 0.469 61 E N -0.068 120.240 120.200 0.179 0.000 2.072 61 E HA -0.229 4.081 4.350 -0.066 0.000 0.191 61 E C 2.114 178.820 176.600 0.176 0.000 0.985 61 E CA 1.403 57.894 56.400 0.152 0.000 0.801 61 E CB -0.204 29.607 29.700 0.186 0.000 0.750 61 E HN 0.564 nan 8.360 nan 0.000 0.452 62 F N 1.331 121.348 119.950 0.112 0.000 2.134 62 F HA -0.157 4.330 4.527 -0.066 0.000 0.299 62 F C 2.261 178.129 175.800 0.114 0.000 1.097 62 F CA 1.766 59.821 58.000 0.091 0.000 1.264 62 F CB -0.485 38.557 39.000 0.069 0.000 1.001 62 F HN 0.075 nan 8.300 nan 0.000 0.479 63 A N 0.468 123.410 122.820 0.203 0.000 1.883 63 A HA -0.260 4.020 4.320 -0.066 0.000 0.217 63 A C 2.362 180.031 177.584 0.140 0.000 1.186 63 A CA 1.996 54.127 52.037 0.157 0.000 0.624 63 A CB -0.927 18.170 19.000 0.161 0.000 0.822 63 A HN 0.477 nan 8.150 nan 0.000 0.444 64 R N -0.846 119.715 120.500 0.102 0.000 2.092 64 R HA -0.081 4.219 4.340 -0.066 0.000 0.231 64 R C 2.409 178.735 176.300 0.044 0.000 1.119 64 R CA 1.543 57.698 56.100 0.092 0.000 0.970 64 R CB -0.225 30.127 30.300 0.088 0.000 0.864 64 R HN 0.520 nan 8.270 nan 0.000 0.440 65 R N -0.723 119.737 120.500 -0.066 0.000 2.090 65 R HA -0.157 4.143 4.340 -0.066 0.000 0.228 65 R C 1.917 178.042 176.300 -0.292 0.000 1.110 65 R CA 1.689 57.618 56.100 -0.284 0.000 0.973 65 R CB -0.404 29.563 30.300 -0.554 0.000 0.869 65 R HN 0.403 nan 8.270 nan 0.000 0.440 66 W N 0.577 121.556 121.300 -0.535 0.000 2.355 66 W HA -0.204 4.416 4.660 -0.066 0.000 0.309 66 W C 1.594 177.936 176.519 -0.296 0.000 1.206 66 W CA 1.007 58.051 57.345 -0.502 0.000 1.284 66 W CB -0.382 28.687 29.460 -0.652 0.000 1.145 66 W HN 0.136 nan 8.180 nan 0.000 0.502 67 L N 0.826 121.982 121.223 -0.112 0.000 2.079 67 L HA -0.174 4.126 4.340 -0.066 0.000 0.210 67 L C 2.386 178.957 176.870 -0.498 0.000 1.081 67 L CA 1.849 56.434 54.840 -0.425 0.000 0.752 67 L CB -1.159 40.831 42.059 -0.115 0.000 0.896 67 L HN 0.173 nan 8.230 nan 0.000 0.433 68 L N -1.873 119.176 121.223 -0.289 0.000 1.994 68 L HA -0.248 4.052 4.340 -0.066 0.000 0.208 68 L C 2.396 179.088 176.870 -0.298 0.000 1.071 68 L CA 1.545 56.254 54.840 -0.219 0.000 0.745 68 L CB -0.414 41.620 42.059 -0.041 0.000 0.892 68 L HN 0.113 nan 8.230 nan 0.000 0.431 69 V N -0.622 119.084 119.914 -0.347 0.000 2.295 69 V HA -0.248 3.833 4.120 -0.066 0.000 0.246 69 V C 2.637 178.483 176.094 -0.414 0.000 1.049 69 V CA 1.581 63.688 62.300 -0.323 0.000 1.024 69 V CB -0.652 30.997 31.823 -0.291 0.000 0.648 69 V HN 0.404 nan 8.190 nan 0.000 0.447 70 R N -0.183 119.903 120.500 -0.691 0.000 2.115 70 R HA -0.006 4.294 4.340 -0.066 0.000 0.226 70 R C 1.883 177.846 176.300 -0.561 0.000 1.100 70 R CA 0.926 56.598 56.100 -0.712 0.000 0.980 70 R CB -0.002 29.547 30.300 -1.252 0.000 0.875 70 R HN 0.377 nan 8.270 nan 0.000 0.445 71 K N -1.820 118.214 120.400 -0.610 0.000 2.450 71 K HA 0.162 4.442 4.320 -0.066 0.000 0.206 71 K C 0.625 176.987 176.600 -0.397 0.000 1.148 71 K CA 0.685 56.671 56.287 -0.502 0.000 1.014 71 K CB 1.150 33.245 32.500 -0.676 0.000 0.966 71 K HN 0.267 nan 8.250 nan 0.000 0.566 72 G N 2.337 110.931 108.800 -0.343 0.000 2.198 72 G HA2 -0.248 3.672 3.960 -0.066 0.000 0.257 72 G HA3 -0.248 3.672 3.960 -0.066 0.000 0.257 72 G C -0.190 174.562 174.900 -0.248 0.000 1.042 72 G CA 0.333 45.288 45.100 -0.243 0.000 0.791 72 G HN 0.156 nan 8.290 nan 0.000 0.502 73 L N -1.011 120.031 121.223 -0.302 0.000 2.370 73 L HA 0.742 5.042 4.340 -0.066 0.000 0.266 73 L C -0.228 176.551 176.870 -0.153 0.000 1.002 73 L CA -1.382 53.302 54.840 -0.261 0.000 0.818 73 L CB 2.008 43.820 42.059 -0.412 0.000 1.325 73 L HN 0.071 nan 8.230 nan 0.000 0.418 74 L N 3.349 124.534 121.223 -0.064 0.000 2.277 74 L HA 0.430 4.730 4.340 -0.066 0.000 0.284 74 L C -0.553 176.344 176.870 0.044 0.000 1.028 74 L CA -0.365 54.475 54.840 0.000 0.000 0.835 74 L CB 1.197 43.269 42.059 0.021 0.000 1.215 74 L HN 0.440 nan 8.230 nan 0.000 0.425 75 L N 9.100 130.362 121.223 0.065 0.000 2.513 75 L HA 0.335 4.635 4.340 -0.066 0.000 0.272 75 L C -1.917 175.017 176.870 0.107 0.000 1.187 75 L CA -0.495 54.414 54.840 0.115 0.000 0.895 75 L CB -0.059 42.083 42.059 0.137 0.000 1.147 75 L HN 0.523 nan 8.230 nan 0.000 0.483 76 P HA 0.108 nan 4.420 nan 0.000 0.279 76 P C -1.039 176.337 177.300 0.128 0.000 1.282 76 P CA -0.536 62.631 63.100 0.112 0.000 0.788 76 P CB 0.490 32.250 31.700 0.100 0.000 1.139 77 D N -0.864 119.622 120.400 0.143 0.000 2.399 77 D HA 0.272 4.872 4.640 -0.066 0.000 0.241 77 D C -0.084 176.307 176.300 0.151 0.000 1.133 77 D CA 0.443 54.545 54.000 0.170 0.000 0.890 77 D CB 0.871 41.793 40.800 0.203 0.000 1.201 77 D HN 0.209 nan 8.370 nan 0.000 0.432 78 V N -0.837 119.180 119.914 0.172 0.000 2.969 78 V HA 0.266 4.346 4.120 -0.066 0.000 0.304 78 V C 0.552 176.751 176.094 0.174 0.000 1.192 78 V CA -1.006 61.401 62.300 0.178 0.000 0.962 78 V CB 1.938 33.881 31.823 0.201 0.000 1.045 78 V HN 0.291 nan 8.190 nan 0.000 0.428 79 N N 1.768 120.552 118.700 0.140 0.000 2.039 79 N HA 0.004 4.704 4.740 -0.066 0.000 0.193 79 N C 0.066 175.631 175.510 0.091 0.000 1.044 79 N CA 1.823 54.877 53.050 0.007 0.000 0.847 79 N CB -0.114 38.205 38.487 -0.280 0.000 1.030 79 N HN 0.780 nan 8.380 nan 0.000 0.422 80 W N -0.696 120.493 121.300 -0.186 0.000 2.736 80 W HA 0.654 5.274 4.660 -0.066 0.000 0.355 80 W C 1.215 177.665 176.519 -0.115 0.000 1.102 80 W CA -1.686 55.532 57.345 -0.212 0.000 1.164 80 W CB 0.034 29.276 29.460 -0.362 0.000 1.422 80 W HN -0.004 nan 8.180 nan 0.000 0.572 81 A N 1.019 123.974 122.820 0.225 0.000 1.896 81 A HA -0.300 3.981 4.320 -0.066 0.000 0.220 81 A C 2.030 179.730 177.584 0.193 0.000 1.206 81 A CA 3.341 55.481 52.037 0.172 0.000 0.647 81 A CB -1.427 17.654 19.000 0.136 0.000 0.828 81 A HN 0.838 nan 8.150 nan 0.000 0.455 82 C N -1.973 117.455 119.300 0.213 0.000 2.419 82 C HA -0.050 4.370 4.460 -0.066 0.000 0.283 82 C C 2.288 177.476 174.990 0.329 0.000 1.373 82 C CA 0.907 60.078 59.018 0.256 0.000 1.781 82 C CB -2.381 25.522 27.740 0.271 0.000 1.886 82 C HN 0.691 nan 8.230 nan 0.000 0.520 83 H N 0.762 119.973 119.070 0.236 0.000 2.489 83 H HA -0.005 4.511 4.556 -0.066 0.000 0.293 83 H C 2.108 177.526 175.328 0.149 0.000 1.066 83 H CA 1.352 57.488 56.048 0.147 0.000 1.305 83 H CB -0.112 29.679 29.762 0.048 0.000 1.386 83 H HN 0.495 nan 8.280 nan 0.000 0.551 84 I N 0.182 120.931 120.570 0.298 0.000 2.264 84 I HA -0.310 3.820 4.170 -0.066 0.000 0.248 84 I C 2.004 178.259 176.117 0.229 0.000 1.111 84 I CA 1.047 62.490 61.300 0.239 0.000 1.382 84 I CB -0.241 37.899 38.000 0.233 0.000 1.060 84 I HN 0.242 nan 8.210 nan 0.000 0.418 85 F N 1.559 121.576 119.950 0.111 0.000 2.408 85 F HA -0.195 4.293 4.527 -0.066 0.000 0.300 85 F C 2.208 178.027 175.800 0.032 0.000 1.090 85 F CA 1.407 59.442 58.000 0.058 0.000 1.427 85 F CB -0.234 38.797 39.000 0.051 0.000 1.070 85 F HN 0.143 nan 8.300 nan 0.000 0.549 86 Q N 0.035 119.859 119.800 0.040 0.000 2.360 86 Q HA 0.166 4.467 4.340 -0.066 0.000 0.202 86 Q C 0.138 176.096 176.000 -0.069 0.000 0.915 86 Q CA -0.171 55.597 55.803 -0.059 0.000 0.943 86 Q CB 0.253 28.988 28.738 -0.004 0.000 1.064 86 Q HN 0.309 nan 8.270 nan 0.000 0.511 87 L N 1.253 122.456 121.223 -0.033 0.000 2.455 87 L HA 0.013 4.313 4.340 -0.066 0.000 0.272 87 L C 1.019 177.855 176.870 -0.058 0.000 1.174 87 L CA 0.385 55.218 54.840 -0.010 0.000 0.869 87 L CB 0.610 42.704 42.059 0.057 0.000 1.130 87 L HN 0.034 nan 8.230 nan 0.000 0.474 88 K N 1.518 121.895 120.400 -0.038 0.000 2.354 88 K HA 0.193 4.473 4.320 -0.066 0.000 0.194 88 K C -0.267 176.334 176.600 0.003 0.000 1.045 88 K CA 0.357 56.616 56.287 -0.048 0.000 1.026 88 K CB 0.570 33.038 32.500 -0.054 0.000 0.866 88 K HN 0.567 nan 8.250 nan 0.000 0.530 89 E N 0.199 120.428 120.200 0.048 0.000 2.383 89 E HA 0.294 4.605 4.350 -0.066 0.000 0.275 89 E C -1.151 175.540 176.600 0.153 0.000 0.918 89 E CA -0.822 55.638 56.400 0.100 0.000 0.764 89 E CB 2.561 32.301 29.700 0.066 0.000 1.252 89 E HN -0.092 nan 8.360 nan 0.000 0.449 90 V N -1.091 118.956 119.914 0.221 0.000 3.165 90 V HA 0.695 4.775 4.120 -0.066 0.000 0.307 90 V C -0.685 175.506 176.094 0.162 0.000 1.281 90 V CA -1.043 61.373 62.300 0.194 0.000 1.056 90 V CB 1.824 33.786 31.823 0.233 0.000 1.178 90 V HN 0.573 nan 8.190 nan 0.000 0.475 91 R N 0.196 120.757 120.500 0.102 0.000 2.686 91 R HA 0.469 4.769 4.340 -0.066 0.000 0.286 91 R C -1.490 174.824 176.300 0.025 0.000 0.969 91 R CA -0.619 55.524 56.100 0.073 0.000 0.898 91 R CB 1.950 32.276 30.300 0.043 0.000 1.183 91 R HN 0.981 nan 8.270 nan 0.000 0.456 92 D N 1.199 121.620 120.400 0.035 0.000 2.425 92 D HA 0.082 4.682 4.640 -0.066 0.000 0.247 92 D C 0.996 177.289 176.300 -0.013 0.000 1.147 92 D CA 0.260 54.254 54.000 -0.010 0.000 0.879 92 D CB 1.360 42.178 40.800 0.030 0.000 1.179 92 D HN 0.586 nan 8.370 nan 0.000 0.456 93 A N 3.540 126.341 122.820 -0.033 0.000 1.972 93 A HA 0.014 4.294 4.320 -0.066 0.000 0.219 93 A C 1.913 179.514 177.584 0.029 0.000 1.169 93 A CA 1.827 53.859 52.037 -0.008 0.000 0.635 93 A CB -0.539 18.445 19.000 -0.026 0.000 0.810 93 A HN 0.642 nan 8.150 nan 0.000 0.446 94 A N -1.009 121.828 122.820 0.027 0.000 1.920 94 A HA 0.115 4.395 4.320 -0.066 0.000 0.209 94 A C 2.332 179.971 177.584 0.091 0.000 1.229 94 A CA 1.795 53.869 52.037 0.061 0.000 0.671 94 A CB -0.913 18.107 19.000 0.033 0.000 0.886 94 A HN 0.681 nan 8.150 nan 0.000 0.461 95 T N -5.441 109.141 114.554 0.048 0.000 3.067 95 T HA 0.093 4.403 4.350 -0.066 0.000 0.261 95 T C 1.097 175.780 174.700 -0.027 0.000 1.110 95 T CA 1.772 63.893 62.100 0.036 0.000 1.113 95 T CB -0.151 68.738 68.868 0.034 0.000 0.917 95 T HN 0.506 nan 8.240 nan 0.000 0.499 96 T N 0.467 114.993 114.554 -0.046 0.000 8.650 96 T HA -0.182 4.128 4.350 -0.066 0.000 0.321 96 T C 0.088 174.765 174.700 -0.038 0.000 2.013 96 T CA 1.627 63.668 62.100 -0.098 0.000 3.192 96 T CB -1.470 67.240 68.868 -0.264 0.000 2.061 96 T HN 0.778 nan 8.240 nan 0.000 1.035 97 E N 1.033 121.230 120.200 -0.004 0.000 2.376 97 E HA 0.484 4.794 4.350 -0.066 0.000 0.254 97 E C 0.415 177.054 176.600 0.064 0.000 1.213 97 E CA -0.232 56.180 56.400 0.021 0.000 0.945 97 E CB 0.555 30.270 29.700 0.027 0.000 1.057 97 E HN 0.267 nan 8.360 nan 0.000 0.479 98 S N 0.282 116.023 115.700 0.067 0.000 2.608 98 S HA 0.279 4.710 4.470 -0.066 0.000 0.261 98 S C -0.743 173.971 174.600 0.190 0.000 1.314 98 S CA -0.182 58.079 58.200 0.103 0.000 0.992 98 S CB 0.272 63.504 63.200 0.054 0.000 0.935 98 S HN 0.365 nan 8.310 nan 0.000 0.564 99 F N 0.638 120.611 119.950 0.040 0.000 2.607 99 F HA 0.513 5.000 4.527 -0.066 0.000 0.322 99 F C -0.361 175.479 175.800 0.066 0.000 1.176 99 F CA -0.790 57.245 58.000 0.058 0.000 0.977 99 F CB 0.695 39.744 39.000 0.082 0.000 1.242 99 F HN 0.616 nan 8.300 nan 0.000 0.465 100 A N 5.648 128.296 122.820 -0.286 0.000 2.484 100 A HA 0.502 4.782 4.320 -0.066 0.000 0.268 100 A C -0.441 177.114 177.584 -0.049 0.000 1.114 100 A CA -0.187 51.758 52.037 -0.153 0.000 0.780 100 A CB -0.200 18.678 19.000 -0.205 0.000 1.061 100 A HN 0.594 nan 8.150 nan 0.000 0.505 101 V N 3.331 123.284 119.914 0.066 0.000 2.881 101 V HA 0.226 4.306 4.120 -0.066 0.000 0.303 101 V C 0.247 176.287 176.094 -0.089 0.000 1.070 101 V CA -0.179 62.133 62.300 0.021 0.000 1.074 101 V CB 1.395 33.208 31.823 -0.017 0.000 1.012 101 V HN 0.802 nan 8.190 nan 0.000 0.482 102 L N 3.776 124.917 121.223 -0.136 0.000 2.329 102 L HA 0.483 4.783 4.340 -0.066 0.000 0.279 102 L C -0.254 176.496 176.870 -0.200 0.000 1.014 102 L CA 0.182 54.938 54.840 -0.140 0.000 0.814 102 L CB 1.602 43.611 42.059 -0.083 0.000 1.257 102 L HN 0.769 nan 8.230 nan 0.000 0.424 103 Q N 4.324 123.975 119.800 -0.247 0.000 2.368 103 Q HA 0.548 4.848 4.340 -0.066 0.000 0.263 103 Q C -1.951 173.864 176.000 -0.308 0.000 1.009 103 Q CA -0.662 54.909 55.803 -0.387 0.000 0.818 103 Q CB 1.527 29.912 28.738 -0.588 0.000 1.239 103 Q HN 0.582 nan 8.270 nan 0.000 0.464 104 V N 5.006 124.719 119.914 -0.335 0.000 2.384 104 V HA 0.457 4.537 4.120 -0.066 0.000 0.287 104 V C 0.024 175.776 176.094 -0.571 0.000 1.020 104 V CA -0.721 61.304 62.300 -0.458 0.000 0.850 104 V CB 1.494 32.945 31.823 -0.620 0.000 0.987 104 V HN 0.789 nan 8.190 nan 0.000 0.436 105 R N 2.755 123.077 120.500 -0.297 0.000 2.490 105 R HA 0.271 4.571 4.340 -0.066 0.000 0.278 105 R C 0.163 176.191 176.300 -0.452 0.000 1.069 105 R CA -0.569 55.388 56.100 -0.238 0.000 1.080 105 R CB 0.507 30.776 30.300 -0.052 0.000 1.030 105 R HN 0.659 nan 8.270 nan 0.000 0.491 106 N N 0.275 118.752 118.700 -0.372 0.000 2.482 106 N HA 0.092 4.792 4.740 -0.066 0.000 0.260 106 N C 0.385 175.888 175.510 -0.011 0.000 1.236 106 N CA 1.224 54.204 53.050 -0.117 0.000 0.938 106 N CB 0.913 39.379 38.487 -0.035 0.000 1.128 106 N HN 0.718 nan 8.380 nan 0.000 0.448 107 G N 0.412 109.274 108.800 0.104 0.000 2.225 107 G HA2 -0.225 3.695 3.960 -0.066 0.000 0.264 107 G HA3 -0.225 3.695 3.960 -0.066 0.000 0.264 107 G C 0.183 175.134 174.900 0.085 0.000 1.060 107 G CA 0.902 46.057 45.100 0.093 0.000 0.833 107 G HN 0.979 nan 8.290 nan 0.000 0.498 108 T N -4.830 109.800 114.554 0.126 0.000 2.773 108 T HA 0.695 5.005 4.350 -0.066 0.000 0.278 108 T C 1.507 176.336 174.700 0.214 0.000 1.011 108 T CA 0.850 63.021 62.100 0.118 0.000 1.014 108 T CB 1.249 70.153 68.868 0.060 0.000 1.293 108 T HN 0.981 nan 8.240 nan 0.000 0.554 109 T N -1.211 113.456 114.554 0.188 0.000 3.215 109 T HA 0.201 4.512 4.350 -0.066 0.000 0.254 109 T C 0.452 175.362 174.700 0.349 0.000 1.149 109 T CA -0.026 62.230 62.100 0.259 0.000 1.042 109 T CB -0.857 68.109 68.868 0.162 0.000 0.966 109 T HN 0.616 nan 8.240 nan 0.000 0.534 110 T N 2.581 117.313 114.554 0.296 0.000 2.743 110 T HA 0.355 4.665 4.350 -0.066 0.000 0.292 110 T C -0.187 174.603 174.700 0.151 0.000 0.972 110 T CA -0.742 61.483 62.100 0.208 0.000 0.967 110 T CB 1.633 70.590 68.868 0.149 0.000 0.926 110 T HN 0.298 nan 8.240 nan 0.000 0.459 111 K N 3.936 124.175 120.400 -0.268 0.000 2.355 111 K HA 0.219 4.499 4.320 -0.066 0.000 0.270 111 K C -2.263 174.124 176.600 -0.355 0.000 1.003 111 K CA -1.512 54.251 56.287 -0.873 0.000 0.957 111 K CB 0.270 31.996 32.500 -1.289 0.000 0.939 111 K HN 0.233 nan 8.250 nan 0.000 0.482 112 P HA 0.035 nan 4.420 nan 0.000 0.271 112 P C -1.107 175.847 177.300 -0.577 0.000 1.233 112 P CA 0.031 62.604 63.100 -0.879 0.000 0.789 112 P CB 0.567 31.512 31.700 -1.258 0.000 0.951 113 E N -0.298 119.585 120.200 -0.528 0.000 2.299 113 E HA 0.588 4.898 4.350 -0.066 0.000 0.265 113 E C -0.551 175.896 176.600 -0.254 0.000 0.911 113 E CA -1.177 55.058 56.400 -0.276 0.000 0.789 113 E CB 2.055 31.699 29.700 -0.093 0.000 1.246 113 E HN 0.438 nan 8.360 nan 0.000 0.427 114 A N 1.434 124.166 122.820 -0.147 0.000 2.386 114 A HA 0.117 4.397 4.320 -0.066 0.000 0.246 114 A C -0.027 177.586 177.584 0.049 0.000 1.089 114 A CA -0.014 51.981 52.037 -0.069 0.000 0.790 114 A CB -0.024 18.960 19.000 -0.026 0.000 1.042 114 A HN 0.827 nan 8.150 nan 0.000 0.497 115 D N -1.706 118.780 120.400 0.142 0.000 2.697 115 D HA -0.104 4.496 4.640 -0.066 0.000 0.238 115 D C -0.045 176.523 176.300 0.448 0.000 1.152 115 D CA 1.533 55.785 54.000 0.420 0.000 0.666 115 D CB -1.690 39.363 40.800 0.421 0.000 1.037 115 D HN 1.147 nan 8.370 nan 0.000 0.423 116 A N 0.139 123.066 122.820 0.179 0.000 2.435 116 A HA 0.713 4.993 4.320 -0.066 0.000 0.304 116 A C -0.149 177.480 177.584 0.074 0.000 1.064 116 A CA -0.710 51.454 52.037 0.211 0.000 0.727 116 A CB 1.467 20.526 19.000 0.097 0.000 1.284 116 A HN 0.168 nan 8.150 nan 0.000 0.415 117 L N 2.343 123.691 121.223 0.209 0.000 2.295 117 L HA 0.256 4.556 4.340 -0.066 0.000 0.288 117 L C -0.444 176.550 176.870 0.207 0.000 1.079 117 L CA -0.588 54.342 54.840 0.149 0.000 0.830 117 L CB 0.815 43.033 42.059 0.265 0.000 1.200 117 L HN 0.677 nan 8.230 nan 0.000 0.438 118 L N 5.828 127.129 121.223 0.130 0.000 2.360 118 L HA 0.330 4.630 4.340 -0.066 0.000 0.276 118 L C -0.348 176.629 176.870 0.177 0.000 1.121 118 L CA 0.312 55.259 54.840 0.177 0.000 0.845 118 L CB 1.208 43.321 42.059 0.091 0.000 1.143 118 L HN 0.226 nan 8.230 nan 0.000 0.452 119 V N 6.132 126.136 119.914 0.149 0.000 2.444 119 V HA 0.360 4.440 4.120 -0.066 0.000 0.294 119 V C -0.607 175.528 176.094 0.068 0.000 1.022 119 V CA -0.676 61.715 62.300 0.151 0.000 0.850 119 V CB 1.126 33.055 31.823 0.177 0.000 0.992 119 V HN 0.568 nan 8.190 nan 0.000 0.426 120 Y N 6.150 126.471 120.300 0.036 0.000 2.310 120 Y HA 0.430 4.940 4.550 -0.066 0.000 0.326 120 Y C -1.758 174.171 175.900 0.048 0.000 1.151 120 Y CA -2.163 55.961 58.100 0.041 0.000 1.195 120 Y CB 1.576 40.088 38.460 0.087 0.000 1.210 120 Y HN 0.434 nan 8.280 nan 0.000 0.483 121 P HA 0.005 nan 4.420 nan 0.000 0.276 121 P C -0.621 176.771 177.300 0.153 0.000 1.261 121 P CA -0.528 62.647 63.100 0.126 0.000 0.800 121 P CB 1.139 32.877 31.700 0.064 0.000 1.066 122 S N 0.244 116.029 115.700 0.141 0.000 2.505 122 S HA 0.456 4.886 4.470 -0.066 0.000 0.276 122 S C -0.280 174.364 174.600 0.073 0.000 1.274 122 S CA 0.036 58.295 58.200 0.098 0.000 1.053 122 S CB -1.072 62.203 63.200 0.125 0.000 0.919 122 S HN 0.648 nan 8.310 nan 0.000 0.490 123 T N 1.567 116.149 114.554 0.048 0.000 2.889 123 T HA 0.302 4.612 4.350 -0.066 0.000 0.315 123 T C 0.476 175.189 174.700 0.022 0.000 1.291 123 T CA -0.672 61.454 62.100 0.043 0.000 1.028 123 T CB 1.193 70.099 68.868 0.063 0.000 1.235 123 T HN 0.403 nan 8.240 nan 0.000 0.491 124 D N 2.082 122.493 120.400 0.018 0.000 3.691 124 D HA -0.332 4.268 4.640 -0.066 0.000 0.228 124 D C 1.911 178.218 176.300 0.012 0.000 1.236 124 D CA 2.893 56.899 54.000 0.009 0.000 0.888 124 D CB -0.545 40.263 40.800 0.013 0.000 0.969 124 D HN 0.932 nan 8.370 nan 0.000 0.560 125 A N -1.330 121.506 122.820 0.027 0.000 2.238 125 A HA 0.089 4.370 4.320 -0.066 0.000 0.208 125 A C 0.747 178.366 177.584 0.058 0.000 1.177 125 A CA 0.525 52.585 52.037 0.039 0.000 0.804 125 A CB 0.036 19.057 19.000 0.035 0.000 0.823 125 A HN 0.312 nan 8.150 nan 0.000 0.482 126 N N -1.136 117.592 118.700 0.045 0.000 2.946 126 N HA 0.199 4.899 4.740 -0.066 0.000 0.213 126 N C -2.880 172.632 175.510 0.004 0.000 1.440 126 N CA -1.038 52.041 53.050 0.048 0.000 0.745 126 N CB 1.034 39.564 38.487 0.071 0.000 1.471 126 N HN -0.150 nan 8.380 nan 0.000 0.569 127 P HA -0.041 nan 4.420 nan 0.000 0.222 127 P C 1.371 178.470 177.300 -0.336 0.000 1.153 127 P CA 0.631 63.616 63.100 -0.193 0.000 0.798 127 P CB 0.289 31.830 31.700 -0.264 0.000 0.796 128 V N -4.402 115.332 119.914 -0.300 0.000 3.306 128 V HA 0.322 4.403 4.120 -0.066 0.000 0.264 128 V C 1.157 177.264 176.094 0.021 0.000 1.149 128 V CA 0.644 62.782 62.300 -0.271 0.000 1.143 128 V CB -1.501 30.216 31.823 -0.178 0.000 0.767 128 V HN 0.324 nan 8.190 nan 0.000 0.476 129 G N 0.201 109.038 108.800 0.062 0.000 2.593 129 G HA2 -0.185 3.735 3.960 -0.066 0.000 0.237 129 G HA3 -0.185 3.735 3.960 -0.066 0.000 0.237 129 G C -0.335 174.687 174.900 0.204 0.000 1.312 129 G CA 0.531 45.729 45.100 0.163 0.000 0.896 129 G HN 1.562 nan 8.290 nan 0.000 0.574 130 H N -2.325 116.799 119.070 0.090 0.000 3.064 130 H HA 0.679 5.195 4.556 -0.066 0.000 0.352 130 H C -1.205 174.171 175.328 0.081 0.000 1.260 130 H CA 0.154 56.186 56.048 -0.025 0.000 1.160 130 H CB 1.989 31.503 29.762 -0.414 0.000 1.879 130 H HN 1.291 nan 8.280 nan 0.000 0.544 131 V N 3.099 122.619 119.914 -0.657 0.000 2.962 131 V HA 0.957 5.037 4.120 -0.066 0.000 0.313 131 V C -0.476 175.340 176.094 -0.464 0.000 1.099 131 V CA 0.399 62.519 62.300 -0.300 0.000 0.971 131 V CB 1.739 33.525 31.823 -0.061 0.000 1.028 131 V HN 1.108 nan 8.190 nan 0.000 0.430 132 G N 2.067 110.792 108.800 -0.125 0.000 2.649 132 G HA2 0.540 4.460 3.960 -0.066 0.000 0.290 132 G HA3 0.540 4.460 3.960 -0.066 0.000 0.290 132 G C -1.131 173.695 174.900 -0.123 0.000 1.426 132 G CA -0.415 44.631 45.100 -0.091 0.000 0.794 132 G HN 0.688 nan 8.290 nan 0.000 0.483 133 T N 1.438 115.857 114.554 -0.225 0.000 2.767 133 T HA 0.412 4.722 4.350 -0.066 0.000 0.284 133 T C 0.619 175.111 174.700 -0.346 0.000 0.973 133 T CA -0.108 61.705 62.100 -0.478 0.000 0.996 133 T CB 0.662 68.998 68.868 -0.886 0.000 0.927 133 T HN 0.331 nan 8.240 nan 0.000 0.456 134 I N 3.442 123.837 120.570 -0.292 0.000 2.505 134 I HA 0.045 4.175 4.170 -0.066 0.000 0.287 134 I C 1.458 177.463 176.117 -0.186 0.000 1.104 134 I CA 0.114 61.270 61.300 -0.240 0.000 1.387 134 I CB 0.828 38.663 38.000 -0.275 0.000 1.404 134 I HN 0.686 nan 8.210 nan 0.000 0.528 135 T N 4.746 119.208 114.554 -0.153 0.000 3.033 135 T HA 0.052 4.363 4.350 -0.066 0.000 0.248 135 T C 0.501 175.180 174.700 -0.035 0.000 1.040 135 T CA 0.696 62.760 62.100 -0.061 0.000 1.133 135 T CB 0.234 69.061 68.868 -0.070 0.000 0.895 135 T HN 0.644 nan 8.240 nan 0.000 0.465 136 E N 0.204 120.361 120.200 -0.070 0.000 2.352 136 E HA 0.500 4.810 4.350 -0.066 0.000 0.280 136 E C -2.072 174.436 176.600 -0.153 0.000 0.930 136 E CA -0.482 55.884 56.400 -0.057 0.000 0.765 136 E CB 2.295 32.016 29.700 0.035 0.000 1.219 136 E HN -0.101 nan 8.360 nan 0.000 0.434 137 V N 2.990 122.761 119.914 -0.239 0.000 2.443 137 V HA 0.595 4.675 4.120 -0.066 0.000 0.293 137 V C 0.507 176.295 176.094 -0.510 0.000 1.021 137 V CA -0.251 61.801 62.300 -0.414 0.000 0.848 137 V CB 1.265 32.849 31.823 -0.398 0.000 0.998 137 V HN 0.759 nan 8.190 nan 0.000 0.424 138 G N 2.222 110.464 108.800 -0.931 0.000 2.702 138 G HA2 0.382 4.302 3.960 -0.066 0.000 0.254 138 G HA3 0.382 4.302 3.960 -0.066 0.000 0.254 138 G C 0.232 174.876 174.900 -0.428 0.000 1.380 138 G CA -0.160 44.458 45.100 -0.803 0.000 1.042 138 G HN 0.559 nan 8.290 nan 0.000 0.557 139 D N -0.098 120.205 120.400 -0.162 0.000 2.084 139 D HA -0.038 4.562 4.640 -0.066 0.000 0.194 139 D C 1.360 177.721 176.300 0.102 0.000 0.990 139 D CA 1.792 55.809 54.000 0.029 0.000 0.826 139 D CB 0.177 41.042 40.800 0.108 0.000 0.971 139 D HN 0.478 nan 8.370 nan 0.000 0.453 140 D N -1.876 118.581 120.400 0.095 0.000 2.582 140 D HA 0.038 4.638 4.640 -0.066 0.000 0.246 140 D C -0.263 176.159 176.300 0.204 0.000 1.334 140 D CA -0.524 53.582 54.000 0.177 0.000 0.805 140 D CB -0.622 40.292 40.800 0.189 0.000 1.087 140 D HN 0.372 nan 8.370 nan 0.000 0.499 141 Y N -0.921 119.402 120.300 0.039 0.000 2.638 141 Y HA 0.671 5.181 4.550 -0.066 0.000 0.335 141 Y C -1.313 174.557 175.900 -0.049 0.000 1.155 141 Y CA -1.706 56.397 58.100 0.005 0.000 1.046 141 Y CB 1.104 39.563 38.460 -0.001 0.000 1.303 141 Y HN -0.068 nan 8.280 nan 0.000 0.460 142 V N -1.333 118.603 119.914 0.036 0.000 2.960 142 V HA 0.825 4.905 4.120 -0.066 0.000 0.315 142 V C -0.673 175.495 176.094 0.123 0.000 1.087 142 V CA -1.116 61.145 62.300 -0.064 0.000 0.982 142 V CB 1.326 33.047 31.823 -0.170 0.000 1.039 142 V HN 1.092 nan 8.190 nan 0.000 0.437 143 C N 2.176 121.492 119.300 0.026 0.000 2.376 143 C HA 0.872 5.292 4.460 -0.066 0.000 0.335 143 C C 0.061 174.911 174.990 -0.233 0.000 1.229 143 C CA -0.384 58.586 59.018 -0.080 0.000 1.867 143 C CB 0.919 28.625 27.740 -0.057 0.000 2.319 143 C HN 0.821 nan 8.230 nan 0.000 0.515 144 V N 2.349 121.993 119.914 -0.451 0.000 2.588 144 V HA 0.758 4.839 4.120 -0.066 0.000 0.304 144 V C 0.090 175.727 176.094 -0.761 0.000 1.042 144 V CA -0.343 61.620 62.300 -0.561 0.000 0.877 144 V CB 1.715 33.183 31.823 -0.591 0.000 0.996 144 V HN 1.057 nan 8.190 nan 0.000 0.425 145 A N 3.891 126.400 122.820 -0.517 0.000 2.288 145 A HA 0.900 5.180 4.320 -0.066 0.000 0.320 145 A C -0.655 176.634 177.584 -0.492 0.000 1.217 145 A CA -0.321 51.409 52.037 -0.512 0.000 0.840 145 A CB 0.726 19.669 19.000 -0.096 0.000 1.179 145 A HN 0.985 nan 8.150 nan 0.000 0.504 146 D N 1.047 121.116 120.400 -0.551 0.000 2.768 146 D HA 0.411 5.012 4.640 -0.066 0.000 0.327 146 D C -0.878 175.191 176.300 -0.384 0.000 1.302 146 D CA -0.474 53.240 54.000 -0.476 0.000 0.897 146 D CB 0.461 41.217 40.800 -0.074 0.000 1.420 146 D HN 0.432 nan 8.370 nan 0.000 0.494 147 Q N -0.842 118.875 119.800 -0.139 0.000 2.394 147 Q HA 0.516 4.816 4.340 -0.066 0.000 0.273 147 Q C -0.870 175.188 176.000 0.096 0.000 1.089 147 Q CA -0.815 54.973 55.803 -0.025 0.000 0.812 147 Q CB 1.796 30.599 28.738 0.108 0.000 1.353 147 Q HN 0.607 nan 8.270 nan 0.000 0.438 148 N N 0.212 118.878 118.700 -0.056 0.000 2.815 148 N HA -0.239 4.462 4.740 -0.066 0.000 0.249 148 N C -1.234 174.287 175.510 0.018 0.000 1.114 148 N CA 0.882 53.962 53.050 0.051 0.000 0.717 148 N CB -0.898 37.779 38.487 0.317 0.000 1.074 148 N HN 0.737 nan 8.380 nan 0.000 0.555 149 Y N -0.477 119.531 120.300 -0.486 0.000 2.846 149 Y HA 0.450 4.960 4.550 -0.066 0.000 0.258 149 Y C 0.605 176.225 175.900 -0.467 0.000 1.077 149 Y CA 0.548 58.392 58.100 -0.427 0.000 1.270 149 Y CB 0.545 38.724 38.460 -0.469 0.000 1.476 149 Y HN 0.031 nan 8.280 nan 0.000 0.460 150 R N -0.393 119.854 120.500 -0.420 0.000 2.575 150 R HA 0.355 4.655 4.340 -0.066 0.000 0.293 150 R C -1.428 174.596 176.300 -0.461 0.000 0.983 150 R CA -0.419 55.522 56.100 -0.265 0.000 0.887 150 R CB 1.035 31.394 30.300 0.098 0.000 1.184 150 R HN 0.028 nan 8.270 nan 0.000 0.445 151 F N 1.181 121.078 119.950 -0.088 0.000 2.735 151 F HA 0.194 4.682 4.527 -0.066 0.000 0.304 151 F C 0.544 176.322 175.800 -0.036 0.000 1.119 151 F CA -0.703 57.199 58.000 -0.165 0.000 1.280 151 F CB 0.009 38.733 39.000 -0.460 0.000 0.994 151 F HN 0.593 nan 8.300 nan 0.000 0.520 152 H N -1.491 117.682 119.070 0.171 0.000 2.597 152 H HA 0.389 4.905 4.556 -0.067 0.000 0.370 152 H C 0.176 175.620 175.328 0.193 0.000 1.281 152 H CA -1.268 54.891 56.048 0.184 0.000 1.422 152 H CB 0.572 30.434 29.762 0.166 0.000 1.524 152 H HN -0.095 nan 8.280 nan 0.000 0.607 153 K N 1.652 122.181 120.400 0.216 0.000 2.383 153 K HA 0.068 4.349 4.320 -0.066 0.000 0.286 153 K C -1.182 175.624 176.600 0.342 0.000 1.051 153 K CA -0.396 55.968 56.287 0.128 0.000 0.974 153 K CB 0.135 32.703 32.500 0.112 0.000 0.968 153 K HN 0.434 nan 8.250 nan 0.000 0.475 154 W N 3.245 124.499 121.300 -0.075 0.000 2.193 154 W HA 0.082 4.702 4.660 -0.067 0.000 0.338 154 W C 0.954 177.522 176.519 0.081 0.000 1.310 154 W CA -0.383 56.966 57.345 0.008 0.000 1.243 154 W CB 0.259 29.657 29.460 -0.104 0.000 1.165 154 W HN 0.710 nan 8.180 nan 0.000 0.566 155 E N 0.552 120.940 120.200 0.313 0.000 2.489 155 E HA 0.042 4.352 4.350 -0.066 0.000 0.193 155 E C 0.387 177.071 176.600 0.140 0.000 1.057 155 E CA 0.306 56.812 56.400 0.176 0.000 0.866 155 E CB 0.431 30.195 29.700 0.105 0.000 0.916 155 E HN 0.278 nan 8.360 nan 0.000 0.500 156 S N -2.240 113.570 115.700 0.182 0.000 2.815 156 S HA 0.233 4.663 4.470 -0.066 0.000 0.296 156 S C -0.539 174.186 174.600 0.208 0.000 1.224 156 S CA -0.096 58.179 58.200 0.125 0.000 0.938 156 S CB 0.318 63.538 63.200 0.033 0.000 1.285 156 S HN 0.022 nan 8.310 nan 0.000 0.549 157 S N 0.538 116.326 115.700 0.146 0.000 2.685 157 S HA 0.438 4.868 4.470 -0.066 0.000 0.240 157 S C 0.369 175.026 174.600 0.096 0.000 0.967 157 S CA -0.045 58.289 58.200 0.222 0.000 1.009 157 S CB -1.699 61.600 63.200 0.165 0.000 0.776 157 S HN 1.200 nan 8.310 nan 0.000 0.467 158 C N -2.381 116.802 119.300 -0.195 0.000 3.288 158 C HA 0.927 5.347 4.460 -0.066 0.000 0.318 158 C C 1.481 175.532 174.990 -1.564 0.000 1.356 158 C CA -0.358 58.163 59.018 -0.830 0.000 1.359 158 C CB 1.068 28.500 27.740 -0.514 0.000 1.688 158 C HN 0.291 nan 8.230 nan 0.000 0.467 159 A N 0.271 121.868 122.820 -2.039 0.000 1.874 159 A HA 0.472 4.752 4.320 -0.066 0.000 0.214 159 A C 0.548 177.830 177.584 -0.504 0.000 1.189 159 A CA 1.867 52.896 52.037 -1.680 0.000 0.615 159 A CB -0.392 17.991 19.000 -1.028 0.000 0.830 159 A HN 1.690 nan 8.150 nan 0.000 0.443 160 Y N -3.842 116.227 120.300 -0.385 0.000 2.725 160 Y HA 0.705 5.215 4.550 -0.066 0.000 0.333 160 Y C -0.785 175.031 175.900 -0.141 0.000 1.242 160 Y CA -1.790 56.201 58.100 -0.181 0.000 1.059 160 Y CB 0.709 39.118 38.460 -0.085 0.000 1.306 160 Y HN -0.126 nan 8.280 nan 0.000 0.454 161 K N 1.441 121.916 120.400 0.124 0.000 2.156 161 K HA 0.766 5.046 4.320 -0.066 0.000 0.250 161 K C -1.459 175.266 176.600 0.208 0.000 0.955 161 K CA -0.861 55.487 56.287 0.102 0.000 0.855 161 K CB 2.267 34.766 32.500 -0.002 0.000 1.101 161 K HN 0.635 nan 8.250 nan 0.000 0.434 162 L N 1.490 122.828 121.223 0.192 0.000 2.370 162 L HA 0.419 4.719 4.340 -0.066 0.000 0.266 162 L C -0.286 176.672 176.870 0.146 0.000 1.002 162 L CA -1.078 53.865 54.840 0.172 0.000 0.818 162 L CB 2.035 44.200 42.059 0.177 0.000 1.325 162 L HN 0.414 nan 8.230 nan 0.000 0.418 163 K N 2.023 122.495 120.400 0.119 0.000 2.447 163 K HA 0.144 4.424 4.320 -0.066 0.000 0.281 163 K C -0.790 175.877 176.600 0.112 0.000 1.031 163 K CA -0.255 56.102 56.287 0.117 0.000 1.019 163 K CB 0.582 33.136 32.500 0.090 0.000 0.918 163 K HN 0.185 nan 8.250 nan 0.000 0.476 164 L N 4.613 125.912 121.223 0.128 0.000 2.277 164 L HA 0.224 4.524 4.340 -0.066 0.000 0.284 164 L C -0.760 176.225 176.870 0.192 0.000 1.028 164 L CA -0.302 54.625 54.840 0.146 0.000 0.835 164 L CB 0.861 42.980 42.059 0.100 0.000 1.215 164 L HN 0.496 nan 8.230 nan 0.000 0.425 165 D N 3.079 123.583 120.400 0.172 0.000 2.256 165 D HA 0.222 4.822 4.640 -0.066 0.000 0.250 165 D C -0.977 175.389 176.300 0.110 0.000 1.093 165 D CA 0.121 54.195 54.000 0.123 0.000 0.882 165 D CB 0.540 41.388 40.800 0.080 0.000 1.185 165 D HN 0.660 nan 8.370 nan 0.000 0.437 166 H N 3.849 122.820 119.070 -0.165 0.000 2.800 166 H HA 0.490 5.006 4.556 -0.066 0.000 0.322 166 H C -0.793 174.344 175.328 -0.318 0.000 0.979 166 H CA -0.982 54.778 56.048 -0.479 0.000 1.277 166 H CB 0.609 29.928 29.762 -0.739 0.000 1.484 166 H HN 0.355 nan 8.280 nan 0.000 0.512 167 R N 3.409 123.741 120.500 -0.279 0.000 2.604 167 R HA 0.111 4.411 4.340 -0.066 0.000 0.281 167 R C -0.838 175.315 176.300 -0.245 0.000 1.020 167 R CA -0.791 55.159 56.100 -0.250 0.000 0.899 167 R CB 1.586 31.813 30.300 -0.121 0.000 1.205 167 R HN 0.817 nan 8.270 nan 0.000 0.450 168 D N 2.098 122.359 120.400 -0.233 0.000 2.720 168 D HA -0.225 4.375 4.640 -0.066 0.000 0.229 168 D C 0.764 176.983 176.300 -0.135 0.000 1.198 168 D CA 1.754 55.660 54.000 -0.157 0.000 0.639 168 D CB -0.618 40.126 40.800 -0.094 0.000 1.003 168 D HN 1.088 nan 8.370 nan 0.000 0.411 169 G N -0.620 108.063 108.800 -0.195 0.000 2.175 169 G HA2 -0.314 3.606 3.960 -0.066 0.000 0.265 169 G HA3 -0.314 3.606 3.960 -0.066 0.000 0.265 169 G C 0.349 175.221 174.900 -0.046 0.000 0.979 169 G CA 0.409 45.460 45.100 -0.082 0.000 0.663 169 G HN 0.529 nan 8.290 nan 0.000 0.533 170 I N -0.403 120.112 120.570 -0.091 0.000 2.404 170 I HA 0.488 4.618 4.170 -0.066 0.000 0.293 170 I C -0.261 175.829 176.117 -0.044 0.000 0.992 170 I CA -1.293 60.002 61.300 -0.007 0.000 1.149 170 I CB 1.173 39.184 38.000 0.018 0.000 1.315 170 I HN 0.138 nan 8.210 nan 0.000 0.446 171 W N 4.915 126.300 121.300 0.143 0.000 2.349 171 W HA 0.479 5.099 4.660 -0.067 0.000 0.309 171 W C -0.177 176.414 176.519 0.121 0.000 1.083 171 W CA -0.350 57.062 57.345 0.111 0.000 1.224 171 W CB 1.695 31.196 29.460 0.068 0.000 1.256 171 W HN 0.316 nan 8.180 nan 0.000 0.461 172 T N 4.717 119.459 114.554 0.312 0.000 2.881 172 T HA 0.447 4.757 4.350 -0.066 0.000 0.291 172 T C -0.334 174.474 174.700 0.179 0.000 0.990 172 T CA -0.690 61.540 62.100 0.216 0.000 0.976 172 T CB 0.849 69.792 68.868 0.125 0.000 0.970 172 T HN 0.122 nan 8.240 nan 0.000 0.438 173 I N 3.786 124.452 120.570 0.161 0.000 2.471 173 I HA 0.340 4.471 4.170 -0.066 0.000 0.286 173 I C -0.126 176.020 176.117 0.047 0.000 1.079 173 I CA -0.256 61.093 61.300 0.082 0.000 1.398 173 I CB 0.524 38.547 38.000 0.037 0.000 1.403 173 I HN 0.460 nan 8.210 nan 0.000 0.530 174 I N 5.515 126.117 120.570 0.053 0.000 2.436 174 I HA 0.188 4.318 4.170 -0.066 0.000 0.289 174 I C -0.487 175.669 176.117 0.065 0.000 1.010 174 I CA -0.576 60.752 61.300 0.047 0.000 1.098 174 I CB 1.890 39.923 38.000 0.055 0.000 1.266 174 I HN 0.478 nan 8.210 nan 0.000 0.434 175 D N 6.323 126.770 120.400 0.079 0.000 2.456 175 D HA 0.123 4.724 4.640 -0.066 0.000 0.219 175 D C -0.139 176.219 176.300 0.098 0.000 1.126 175 D CA -0.228 53.853 54.000 0.135 0.000 0.890 175 D CB 0.699 41.674 40.800 0.291 0.000 1.025 175 D HN 0.528 nan 8.370 nan 0.000 0.511 176 D N 3.116 123.555 120.400 0.065 0.000 2.571 176 D HA 0.059 4.659 4.640 -0.066 0.000 0.239 176 D C 1.797 178.108 176.300 0.019 0.000 1.267 176 D CA -0.340 53.684 54.000 0.041 0.000 0.823 176 D CB -0.388 40.434 40.800 0.037 0.000 1.056 176 D HN 0.355 nan 8.370 nan 0.000 0.494 177 I N 0.481 121.056 120.570 0.008 0.000 2.087 177 I HA -0.241 3.889 4.170 -0.066 0.000 0.240 177 I C 0.027 176.124 176.117 -0.034 0.000 1.054 177 I CA 1.371 62.655 61.300 -0.027 0.000 1.311 177 I CB -0.052 37.899 38.000 -0.083 0.000 1.024 177 I HN -0.037 nan 8.210 nan 0.000 0.402 178 D N 1.496 121.871 120.400 -0.042 0.000 2.468 178 D HA 0.263 4.863 4.640 -0.066 0.000 0.218 178 D C 0.913 177.205 176.300 -0.014 0.000 1.155 178 D CA 0.064 54.041 54.000 -0.038 0.000 0.924 178 D CB 1.301 42.063 40.800 -0.063 0.000 1.029 178 D HN 0.169 nan 8.370 nan 0.000 0.515 179 A N 2.013 124.828 122.820 -0.008 0.000 2.186 179 A HA -0.194 4.086 4.320 -0.066 0.000 0.219 179 A C 1.586 179.172 177.584 0.003 0.000 1.159 179 A CA 1.131 53.169 52.037 0.002 0.000 0.680 179 A CB 0.041 19.042 19.000 0.002 0.000 0.787 179 A HN 0.259 nan 8.150 nan 0.000 0.467 180 D N -0.380 120.019 120.400 -0.002 0.000 2.301 180 D HA 0.022 4.622 4.640 -0.066 0.000 0.206 180 D C 0.555 176.857 176.300 0.003 0.000 0.979 180 D CA 0.884 54.884 54.000 0.000 0.000 0.874 180 D CB 0.145 40.943 40.800 -0.004 0.000 0.968 180 D HN 0.792 nan 8.370 nan 0.000 0.510 181 E N 0.735 120.937 120.200 0.002 0.000 3.037 181 E HA 0.263 4.574 4.350 -0.066 0.000 0.220 181 E C -0.467 176.151 176.600 0.029 0.000 1.142 181 E CA -0.317 56.090 56.400 0.011 0.000 0.888 181 E CB 0.640 30.338 29.700 -0.003 0.000 1.329 181 E HN 0.089 nan 8.360 nan 0.000 0.409 182 I N 2.246 122.839 120.570 0.038 0.000 2.496 182 I HA 0.075 4.205 4.170 -0.066 0.000 0.285 182 I C 0.613 176.780 176.117 0.084 0.000 1.080 182 I CA 0.174 61.509 61.300 0.057 0.000 1.404 182 I CB 0.632 38.658 38.000 0.043 0.000 1.403 182 I HN 0.397 nan 8.210 nan 0.000 0.539 183 E N 6.586 126.864 120.200 0.129 0.000 2.244 183 E HA 0.522 4.832 4.350 -0.066 0.000 0.266 183 E C -0.901 175.746 176.600 0.078 0.000 0.914 183 E CA -0.812 55.686 56.400 0.163 0.000 0.794 183 E CB 3.020 32.937 29.700 0.363 0.000 1.210 183 E HN 0.304 nan 8.360 nan 0.000 0.414 184 I N 3.090 123.671 120.570 0.018 0.000 2.411 184 I HA 0.268 4.398 4.170 -0.066 0.000 0.284 184 I C -2.373 173.647 176.117 -0.161 0.000 1.012 184 I CA -2.638 58.624 61.300 -0.063 0.000 1.119 184 I CB 1.005 38.990 38.000 -0.025 0.000 1.261 184 I HN 0.049 nan 8.210 nan 0.000 0.448 185 P HA 0.160 nan 4.420 nan 0.000 0.267 185 P C 1.233 178.362 177.300 -0.284 0.000 1.200 185 P CA -0.113 62.727 63.100 -0.434 0.000 0.772 185 P CB 1.050 32.445 31.700 -0.508 0.000 0.855 186 L N 0.817 121.821 121.223 -0.364 0.000 2.046 186 L HA 0.018 4.318 4.340 -0.066 0.000 0.208 186 L C 1.470 177.885 176.870 -0.759 0.000 1.077 186 L CA 1.988 56.480 54.840 -0.581 0.000 0.747 186 L CB -0.775 40.743 42.059 -0.902 0.000 0.896 186 L HN 0.708 nan 8.230 nan 0.000 0.432 187 G N -2.316 106.051 108.800 -0.722 0.000 2.404 187 G HA2 0.221 4.141 3.960 -0.066 0.000 0.253 187 G HA3 0.221 4.141 3.960 -0.066 0.000 0.253 187 G C -2.402 172.462 174.900 -0.060 0.000 1.253 187 G CA -0.319 44.434 45.100 -0.577 0.000 0.917 187 G HN 0.149 nan 8.290 nan 0.000 0.480 188 W N -1.350 120.087 121.300 0.228 0.000 3.167 188 W HA 0.805 5.425 4.660 -0.067 0.000 0.324 188 W C -1.675 174.950 176.519 0.176 0.000 1.230 188 W CA -1.334 56.118 57.345 0.179 0.000 1.184 188 W CB 0.957 30.439 29.460 0.037 0.000 1.414 188 W HN 0.419 nan 8.180 nan 0.000 0.551 189 L N 3.283 124.660 121.223 0.257 0.000 2.292 189 L HA 0.639 4.939 4.340 -0.066 0.000 0.284 189 L C 0.772 177.544 176.870 -0.164 0.000 1.065 189 L CA -0.344 54.462 54.840 -0.057 0.000 0.806 189 L CB 1.080 43.042 42.059 -0.162 0.000 1.175 189 L HN 0.641 nan 8.230 nan 0.000 0.431 190 T N -0.731 113.681 114.554 -0.237 0.000 2.950 190 T HA 0.688 4.998 4.350 -0.066 0.000 0.288 190 T C -0.384 174.012 174.700 -0.507 0.000 1.035 190 T CA -0.481 61.486 62.100 -0.221 0.000 1.028 190 T CB 1.114 70.022 68.868 0.067 0.000 1.109 190 T HN 0.126 nan 8.240 nan 0.000 0.514 191 F N 1.840 121.929 119.950 0.232 0.000 2.453 191 F HA 0.392 4.879 4.527 -0.066 0.000 0.358 191 F C -2.344 173.655 175.800 0.332 0.000 1.129 191 F CA -2.362 55.826 58.000 0.313 0.000 1.200 191 F CB 1.038 40.150 39.000 0.186 0.000 1.431 191 F HN 0.339 nan 8.300 nan 0.000 0.503 192 P HA 0.289 nan 4.420 nan 0.000 0.279 192 P C 0.818 178.288 177.300 0.284 0.000 1.239 192 P CA 0.216 63.453 63.100 0.229 0.000 0.789 192 P CB 1.542 33.297 31.700 0.091 0.000 0.933 193 G N 1.514 110.449 108.800 0.224 0.000 2.141 193 G HA2 -0.193 3.727 3.960 -0.066 0.000 0.242 193 G HA3 -0.193 3.727 3.960 -0.066 0.000 0.242 193 G C 0.211 175.281 174.900 0.284 0.000 0.982 193 G CA -0.374 44.852 45.100 0.211 0.000 0.662 193 G HN 0.650 nan 8.290 nan 0.000 0.527 194 R N 0.537 121.203 120.500 0.276 0.000 2.407 194 R HA 0.711 5.012 4.340 -0.066 0.000 0.298 194 R C 0.461 176.789 176.300 0.046 0.000 1.166 194 R CA 0.051 56.228 56.100 0.128 0.000 1.006 194 R CB 0.468 30.759 30.300 -0.014 0.000 1.145 194 R HN 0.730 nan 8.270 nan 0.000 0.538 195 A N 3.483 126.316 122.820 0.021 0.000 2.425 195 A HA 0.266 4.547 4.320 -0.066 0.000 0.242 195 A C 0.142 177.695 177.584 -0.052 0.000 1.077 195 A CA -0.340 51.698 52.037 0.002 0.000 0.781 195 A CB 0.224 19.225 19.000 0.002 0.000 1.020 195 A HN 0.664 nan 8.150 nan 0.000 0.494 196 N N 1.220 119.892 118.700 -0.047 0.000 2.395 196 N HA 0.041 4.741 4.740 -0.066 0.000 0.246 196 N C -0.044 175.408 175.510 -0.098 0.000 1.246 196 N CA 0.388 53.381 53.050 -0.094 0.000 0.879 196 N CB 0.323 38.778 38.487 -0.053 0.000 1.098 196 N HN 0.541 nan 8.380 nan 0.000 0.444 197 R N 1.949 122.366 120.500 -0.138 0.000 2.389 197 R HA 0.219 4.520 4.340 -0.066 0.000 0.295 197 R C -2.080 174.170 176.300 -0.082 0.000 1.075 197 R CA -1.323 54.710 56.100 -0.111 0.000 1.005 197 R CB -0.234 29.985 30.300 -0.136 0.000 0.987 197 R HN 0.319 nan 8.270 nan 0.000 0.452 198 P HA -0.091 nan 4.420 nan 0.000 0.261 198 P C -0.756 176.517 177.300 -0.044 0.000 1.173 198 P CA 0.388 63.463 63.100 -0.041 0.000 0.760 198 P CB 0.369 32.050 31.700 -0.032 0.000 0.783 199 E N 1.855 122.035 120.200 -0.034 0.000 2.415 199 E HA 0.276 4.586 4.350 -0.066 0.000 0.260 199 E C 1.360 177.941 176.600 -0.031 0.000 1.016 199 E CA 1.136 57.518 56.400 -0.030 0.000 0.924 199 E CB -0.320 29.371 29.700 -0.015 0.000 0.961 199 E HN 0.742 nan 8.360 nan 0.000 0.459 200 G N 2.207 110.985 108.800 -0.037 0.000 2.278 200 G HA2 -0.243 3.677 3.960 -0.066 0.000 0.210 200 G HA3 -0.243 3.677 3.960 -0.066 0.000 0.210 200 G C 0.479 175.358 174.900 -0.035 0.000 1.000 200 G CA -0.326 44.753 45.100 -0.035 0.000 0.635 200 G HN 0.813 nan 8.290 nan 0.000 0.495 201 A N 1.895 124.691 122.820 -0.041 0.000 2.466 201 A HA 0.589 4.869 4.320 -0.066 0.000 0.238 201 A C -0.764 176.795 177.584 -0.042 0.000 1.074 201 A CA 0.255 52.267 52.037 -0.042 0.000 0.774 201 A CB -0.155 18.814 19.000 -0.052 0.000 1.015 201 A HN 0.435 nan 8.150 nan 0.000 0.498 202 P HA 0.382 nan 4.420 nan 0.000 0.276 202 P C -2.644 174.635 177.300 -0.034 0.000 1.244 202 P CA -1.211 61.872 63.100 -0.028 0.000 0.801 202 P CB -0.208 31.480 31.700 -0.020 0.000 1.006 203 P HA 0.075 nan 4.420 nan 0.000 0.269 203 P C -0.199 177.090 177.300 -0.018 0.000 1.209 203 P CA -0.054 63.030 63.100 -0.025 0.000 0.776 203 P CB 0.362 32.062 31.700 -0.001 0.000 0.876 204 V N 1.798 121.696 119.914 -0.027 0.000 2.811 204 V HA 0.323 4.403 4.120 -0.066 0.000 0.302 204 V C 0.865 176.963 176.094 0.006 0.000 1.063 204 V CA -0.107 62.181 62.300 -0.020 0.000 1.088 204 V CB 0.666 32.464 31.823 -0.042 0.000 0.982 204 V HN 0.812 nan 8.190 nan 0.000 0.485 205 A N 5.153 127.980 122.820 0.011 0.000 2.312 205 A HA 0.787 5.067 4.320 -0.066 0.000 0.326 205 A C -0.850 176.754 177.584 0.033 0.000 1.172 205 A CA -0.532 51.522 52.037 0.028 0.000 0.821 205 A CB 0.642 19.655 19.000 0.023 0.000 1.166 205 A HN 0.644 nan 8.150 nan 0.000 0.493 206 L N 2.206 123.463 121.223 0.057 0.000 2.343 206 L HA 0.280 4.581 4.340 -0.066 0.000 0.275 206 L C 0.872 177.775 176.870 0.056 0.000 1.056 206 L CA -0.303 54.576 54.840 0.065 0.000 0.804 206 L CB 0.792 42.900 42.059 0.082 0.000 1.203 206 L HN 0.774 nan 8.230 nan 0.000 0.440 207 H N 4.421 123.464 119.070 -0.045 0.000 3.004 207 H HA 0.038 4.554 4.556 -0.066 0.000 0.316 207 H C -1.856 173.351 175.328 -0.201 0.000 1.014 207 H CA -1.348 54.648 56.048 -0.086 0.000 1.454 207 H CB 1.222 30.948 29.762 -0.061 0.000 1.472 207 H HN 0.371 nan 8.280 nan 0.000 0.571 208 P HA -0.161 nan 4.420 nan 0.000 0.221 208 P C 1.494 178.531 177.300 -0.438 0.000 1.145 208 P CA 1.693 64.380 63.100 -0.687 0.000 0.795 208 P CB 0.080 31.517 31.700 -0.438 0.000 0.775 209 S N -0.772 114.976 115.700 0.080 0.000 2.469 209 S HA -0.095 4.335 4.470 -0.066 0.000 0.238 209 S C 1.490 176.076 174.600 -0.024 0.000 0.998 209 S CA 0.896 59.101 58.200 0.008 0.000 0.957 209 S CB -1.425 61.749 63.200 -0.043 0.000 0.764 209 S HN 0.162 nan 8.310 nan 0.000 0.514 210 L N 0.767 121.977 121.223 -0.023 0.000 2.629 210 L HA 0.298 4.598 4.340 -0.066 0.000 0.230 210 L C 0.493 177.447 176.870 0.139 0.000 1.151 210 L CA -0.257 54.609 54.840 0.043 0.000 0.924 210 L CB -0.646 41.440 42.059 0.045 0.000 1.137 210 L HN 0.351 nan 8.230 nan 0.000 0.457 211 H N -0.139 118.980 119.070 0.082 0.000 2.790 211 H HA -0.018 4.498 4.556 -0.066 0.000 0.358 211 H C -0.094 175.320 175.328 0.142 0.000 1.103 211 H CA -0.971 55.131 56.048 0.090 0.000 1.426 211 H CB 0.745 30.545 29.762 0.063 0.000 1.424 211 H HN -0.058 nan 8.280 nan 0.000 0.599 212 F N 3.261 123.283 119.950 0.121 0.000 2.593 212 F HA -0.048 4.439 4.527 -0.066 0.000 0.393 212 F C 0.161 175.975 175.800 0.024 0.000 1.037 212 F CA -0.448 57.582 58.000 0.049 0.000 1.195 212 F CB -0.148 38.841 39.000 -0.018 0.000 1.034 212 F HN 0.375 nan 8.300 nan 0.000 0.552 213 K N 5.977 126.200 120.400 -0.295 0.000 2.419 213 K HA -0.008 4.272 4.320 -0.066 0.000 0.282 213 K C 0.310 176.394 176.600 -0.861 0.000 1.056 213 K CA -0.155 55.887 56.287 -0.409 0.000 1.035 213 K CB 0.183 32.544 32.500 -0.232 0.000 0.921 213 K HN 0.569 nan 8.250 nan 0.000 0.472 214 E N 4.858 124.732 120.200 -0.544 0.000 2.652 214 E HA -0.064 4.246 4.350 -0.066 0.000 0.255 214 E C -1.830 174.532 176.600 -0.396 0.000 0.952 214 E CA -0.625 55.499 56.400 -0.460 0.000 0.947 214 E CB 0.243 29.822 29.700 -0.202 0.000 0.912 214 E HN 0.422 nan 8.360 nan 0.000 0.489 215 P HA 0.273 nan 4.420 nan 0.000 0.278 215 P C -2.515 174.746 177.300 -0.065 0.000 1.266 215 P CA -1.342 61.652 63.100 -0.176 0.000 0.807 215 P CB -0.257 31.399 31.700 -0.074 0.000 1.094 216 P HA 0.114 nan 4.420 nan 0.000 0.269 216 P C -0.250 177.092 177.300 0.070 0.000 1.209 216 P CA 0.033 63.161 63.100 0.047 0.000 0.776 216 P CB 0.498 32.255 31.700 0.095 0.000 0.876 217 K N 3.297 123.752 120.400 0.091 0.000 2.524 217 K HA 0.086 4.367 4.320 -0.066 0.000 0.279 217 K C -2.007 174.704 176.600 0.184 0.000 0.993 217 K CA -0.899 55.462 56.287 0.123 0.000 1.030 217 K CB -0.621 31.954 32.500 0.125 0.000 0.891 217 K HN 0.399 nan 8.250 nan 0.000 0.488 218 P HA 0.036 nan 4.420 nan 0.000 0.275 218 P C -1.393 176.118 177.300 0.352 0.000 1.227 218 P CA -0.050 63.169 63.100 0.197 0.000 0.781 218 P CB 0.263 32.071 31.700 0.180 0.000 0.906 219 Y N 1.088 121.495 120.300 0.179 0.000 2.524 219 Y HA 0.776 5.286 4.550 -0.066 0.000 0.347 219 Y C -1.739 174.100 175.900 -0.101 0.000 1.005 219 Y CA -1.718 56.463 58.100 0.135 0.000 1.025 219 Y CB 1.553 40.073 38.460 0.100 0.000 1.275 219 Y HN 0.171 nan 8.280 nan 0.000 0.460 220 L N 5.302 126.635 121.223 0.183 0.000 2.454 220 L HA 0.525 4.826 4.340 -0.066 0.000 0.258 220 L C -1.934 175.064 176.870 0.214 0.000 1.025 220 L CA -0.406 54.409 54.840 -0.042 0.000 0.901 220 L CB 1.000 42.739 42.059 -0.534 0.000 1.210 220 L HN 0.779 nan 8.230 nan 0.000 0.457 221 L N 3.691 125.047 121.223 0.221 0.000 2.317 221 L HA 0.565 4.865 4.340 -0.066 0.000 0.281 221 L C 0.306 177.100 176.870 -0.127 0.000 1.024 221 L CA -0.766 54.102 54.840 0.046 0.000 0.810 221 L CB 1.707 43.725 42.059 -0.068 0.000 1.240 221 L HN 0.540 nan 8.230 nan 0.000 0.427 222 R N 3.435 123.747 120.500 -0.314 0.000 2.347 222 R HA 0.286 4.586 4.340 -0.066 0.000 0.304 222 R C -0.747 175.256 176.300 -0.496 0.000 1.072 222 R CA -0.350 55.316 56.100 -0.724 0.000 0.980 222 R CB 0.459 30.277 30.300 -0.805 0.000 0.986 222 R HN 0.546 nan 8.270 nan 0.000 0.448 223 R N 3.098 123.220 120.500 -0.631 0.000 2.803 223 R HA 0.417 4.717 4.340 -0.066 0.000 0.276 223 R C -0.633 175.454 176.300 -0.355 0.000 0.978 223 R CA -0.993 54.811 56.100 -0.492 0.000 0.939 223 R CB 1.860 31.778 30.300 -0.636 0.000 1.179 223 R HN 0.739 nan 8.270 nan 0.000 0.472 224 N N 0.909 119.552 118.700 -0.095 0.000 2.402 224 N HA 0.554 5.254 4.740 -0.066 0.000 0.294 224 N C -1.201 174.471 175.510 0.270 0.000 1.203 224 N CA -0.412 52.691 53.050 0.087 0.000 0.838 224 N CB 2.273 40.784 38.487 0.040 0.000 1.306 224 N HN 0.345 nan 8.380 nan 0.000 0.510 225 F N 0.801 120.814 119.950 0.105 0.000 2.651 225 F HA 0.320 4.807 4.527 -0.066 0.000 0.327 225 F C -1.940 173.894 175.800 0.056 0.000 1.133 225 F CA -0.718 57.349 58.000 0.111 0.000 1.076 225 F CB 0.963 40.095 39.000 0.219 0.000 1.315 225 F HN 0.261 nan 8.300 nan 0.000 0.499 226 L N 8.148 128.995 121.223 -0.627 0.000 2.255 226 L HA 0.549 4.849 4.340 -0.066 0.000 0.289 226 L C -2.334 174.017 176.870 -0.865 0.000 1.046 226 L CA -1.709 52.820 54.840 -0.519 0.000 0.816 226 L CB 1.305 43.187 42.059 -0.295 0.000 1.197 226 L HN 0.448 nan 8.230 nan 0.000 0.427 227 P HA 0.242 nan 4.420 nan 0.000 0.285 227 P C 0.324 177.494 177.300 -0.218 0.000 1.259 227 P CA -0.489 62.387 63.100 -0.374 0.000 0.794 227 P CB 1.321 32.971 31.700 -0.083 0.000 0.940 228 T N -0.823 113.632 114.554 -0.165 0.000 2.904 228 T HA -0.002 4.308 4.350 -0.066 0.000 0.243 228 T C 0.641 175.307 174.700 -0.057 0.000 1.024 228 T CA 0.299 62.342 62.100 -0.096 0.000 1.158 228 T CB -0.639 68.183 68.868 -0.077 0.000 0.867 228 T HN 0.424 nan 8.240 nan 0.000 0.429 229 E N 2.153 122.330 120.200 -0.038 0.000 1.861 229 E HA 0.349 4.659 4.350 -0.066 0.000 0.263 229 E C -0.725 175.850 176.600 -0.042 0.000 1.137 229 E CA -0.361 56.022 56.400 -0.029 0.000 0.944 229 E CB 0.081 29.771 29.700 -0.017 0.000 1.092 229 E HN 0.377 nan 8.360 nan 0.000 0.420 230 S N 3.952 119.626 115.700 -0.044 0.000 2.585 230 S HA 0.368 4.798 4.470 -0.066 0.000 0.277 230 S C -0.572 174.014 174.600 -0.023 0.000 1.241 230 S CA -0.651 57.517 58.200 -0.054 0.000 1.041 230 S CB 0.734 63.909 63.200 -0.042 0.000 0.987 230 S HN 0.425 nan 8.310 nan 0.000 0.512 231 K N 2.490 122.881 120.400 -0.015 0.000 2.376 231 K HA 0.586 4.866 4.320 -0.066 0.000 0.257 231 K C 0.744 177.414 176.600 0.117 0.000 0.939 231 K CA -0.618 55.693 56.287 0.041 0.000 0.809 231 K CB 1.655 34.179 32.500 0.041 0.000 1.121 231 K HN 0.656 nan 8.250 nan 0.000 0.425 232 A N 3.428 126.314 122.820 0.110 0.000 1.848 232 A HA -0.109 4.171 4.320 -0.066 0.000 0.211 232 A C 0.480 178.190 177.584 0.209 0.000 1.225 232 A CA 1.216 53.334 52.037 0.134 0.000 0.637 232 A CB -0.278 18.769 19.000 0.078 0.000 0.867 232 A HN 0.696 nan 8.150 nan 0.000 0.463 233 N N 0.594 119.363 118.700 0.115 0.000 2.439 233 N HA 0.194 4.894 4.740 -0.066 0.000 0.249 233 N C 0.133 175.660 175.510 0.028 0.000 1.003 233 N CA -0.152 52.906 53.050 0.013 0.000 0.942 233 N CB 0.646 39.106 38.487 -0.044 0.000 1.115 233 N HN 0.807 nan 8.380 nan 0.000 0.505 234 W N 2.454 123.769 121.300 0.026 0.000 3.239 234 W HA 0.369 4.989 4.660 -0.066 0.000 0.348 234 W C -0.876 175.647 176.519 0.006 0.000 1.183 234 W CA -0.318 57.032 57.345 0.008 0.000 1.819 234 W CB 0.047 29.508 29.460 0.002 0.000 1.091 234 W HN 0.116 nan 8.180 nan 0.000 0.629 235 L N 2.434 123.514 121.223 -0.237 0.000 2.322 235 L HA 0.247 4.547 4.340 -0.066 0.000 0.281 235 L C -0.034 176.764 176.870 -0.119 0.000 1.014 235 L CA -0.670 54.048 54.840 -0.204 0.000 0.815 235 L CB 1.557 43.383 42.059 -0.388 0.000 1.247 235 L HN -0.311 nan 8.230 nan 0.000 0.421 236 D N 3.872 124.232 120.400 -0.067 0.000 2.346 236 D HA 0.045 4.645 4.640 -0.066 0.000 0.260 236 D C 0.708 176.971 176.300 -0.061 0.000 1.252 236 D CA 0.044 54.014 54.000 -0.049 0.000 0.895 236 D CB 0.984 41.765 40.800 -0.031 0.000 1.097 236 D HN 0.350 nan 8.370 nan 0.000 0.489 237 M N 3.106 122.671 119.600 -0.058 0.000 2.618 237 M HA -0.017 4.423 4.480 -0.066 0.000 0.240 237 M C 0.740 177.017 176.300 -0.039 0.000 1.123 237 M CA 0.232 55.500 55.300 -0.053 0.000 1.060 237 M CB -0.347 32.221 32.600 -0.053 0.000 1.535 237 M HN 0.266 nan 8.290 nan 0.000 0.507 238 N N 0.910 119.588 118.700 -0.036 0.000 2.395 238 N HA -0.020 4.681 4.740 -0.066 0.000 0.175 238 N C 0.643 176.133 175.510 -0.034 0.000 1.029 238 N CA 0.295 53.326 53.050 -0.031 0.000 0.897 238 N CB 0.002 38.472 38.487 -0.028 0.000 0.991 238 N HN 0.235 nan 8.380 nan 0.000 0.441 239 N N 1.695 120.373 118.700 -0.036 0.000 2.416 239 N HA 0.047 4.747 4.740 -0.066 0.000 0.265 239 N C -1.901 173.589 175.510 -0.033 0.000 1.195 239 N CA -1.308 51.721 53.050 -0.037 0.000 0.943 239 N CB 1.264 39.728 38.487 -0.037 0.000 1.115 239 N HN 0.014 nan 8.380 nan 0.000 0.481 240 P HA -0.122 nan 4.420 nan 0.000 0.216 240 P C 0.836 178.141 177.300 0.009 0.000 1.150 240 P CA 1.330 64.420 63.100 -0.017 0.000 0.843 240 P CB 0.220 31.903 31.700 -0.029 0.000 0.787 241 A N -0.049 122.777 122.820 0.010 0.000 1.877 241 A HA -0.237 4.043 4.320 -0.066 0.000 0.216 241 A C 2.188 179.769 177.584 -0.006 0.000 1.186 241 A CA 1.756 53.821 52.037 0.047 0.000 0.620 241 A CB -1.316 17.707 19.000 0.038 0.000 0.822 241 A HN 0.156 nan 8.150 nan 0.000 0.443 242 E N -0.926 119.235 120.200 -0.064 0.000 2.153 242 E HA -0.184 4.126 4.350 -0.066 0.000 0.194 242 E C 2.295 178.881 176.600 -0.022 0.000 0.988 242 E CA 0.946 57.288 56.400 -0.096 0.000 0.811 242 E CB -0.123 29.507 29.700 -0.117 0.000 0.746 242 E HN 0.528 nan 8.360 nan 0.000 0.466 243 R N 0.533 121.027 120.500 -0.010 0.000 2.075 243 R HA -0.107 4.193 4.340 -0.066 0.000 0.232 243 R C 2.237 178.558 176.300 0.035 0.000 1.126 243 R CA 0.914 57.014 56.100 -0.001 0.000 0.963 243 R CB -0.126 30.169 30.300 -0.010 0.000 0.858 243 R HN 0.196 nan 8.270 nan 0.000 0.435 244 L N -0.294 120.978 121.223 0.082 0.000 2.093 244 L HA -0.161 4.139 4.340 -0.066 0.000 0.208 244 L C 2.267 179.253 176.870 0.193 0.000 1.085 244 L CA 0.955 55.880 54.840 0.140 0.000 0.755 244 L CB -0.427 41.768 42.059 0.228 0.000 0.904 244 L HN 0.181 nan 8.230 nan 0.000 0.435 245 F N 0.270 120.214 119.950 -0.011 0.000 2.102 245 F HA -0.207 4.280 4.527 -0.067 0.000 0.298 245 F C 2.266 178.098 175.800 0.054 0.000 1.105 245 F CA 1.591 59.542 58.000 -0.083 0.000 1.239 245 F CB -0.161 38.604 39.000 -0.392 0.000 0.991 245 F HN -0.256 nan 8.300 nan 0.000 0.474 246 V N 0.275 120.253 119.914 0.106 0.000 2.407 246 V HA -0.287 3.794 4.120 -0.066 0.000 0.248 246 V C 2.117 178.180 176.094 -0.052 0.000 1.055 246 V CA 2.214 64.518 62.300 0.006 0.000 1.049 246 V CB -0.786 31.018 31.823 -0.031 0.000 0.662 246 V HN 0.349 nan 8.190 nan 0.000 0.455 247 E N -0.203 119.967 120.200 -0.049 0.000 2.204 247 E HA -0.244 4.066 4.350 -0.066 0.000 0.194 247 E C 2.160 178.669 176.600 -0.152 0.000 0.989 247 E CA 1.193 57.549 56.400 -0.074 0.000 0.824 247 E CB 0.012 29.685 29.700 -0.045 0.000 0.756 247 E HN 0.591 nan 8.360 nan 0.000 0.477 248 E N -0.672 119.371 120.200 -0.261 0.000 2.340 248 E HA -0.028 4.282 4.350 -0.066 0.000 0.194 248 E C 0.560 176.685 176.600 -0.792 0.000 0.996 248 E CA 0.664 56.732 56.400 -0.553 0.000 0.869 248 E CB 0.245 29.519 29.700 -0.709 0.000 0.835 248 E HN 0.146 nan 8.360 nan 0.000 0.493 249 F N -0.846 118.957 119.950 -0.244 0.000 2.798 249 F HA 0.479 4.967 4.527 -0.065 0.000 0.328 249 F C 0.910 176.640 175.800 -0.117 0.000 1.098 249 F CA 0.304 58.169 58.000 -0.225 0.000 1.172 249 F CB 1.084 39.822 39.000 -0.436 0.000 1.072 249 F HN 0.113 nan 8.300 nan 0.000 0.555 263 V N 3.430 123.459 119.914 0.192 0.000 3.103 263 V HA 1.043 5.123 4.120 -0.066 0.000 0.318 263 V C -0.217 176.082 176.094 0.341 0.000 1.114 263 V CA 0.138 62.617 62.300 0.298 0.000 1.020 263 V CB 2.038 34.120 31.823 0.431 0.000 1.085 263 V HN 1.764 nan 8.190 nan 0.000 0.446 264 S N 1.130 117.026 115.700 0.327 0.000 2.548 264 S HA 0.943 5.373 4.470 -0.066 0.000 0.286 264 S C -1.098 173.646 174.600 0.242 0.000 1.098 264 S CA -0.137 58.168 58.200 0.174 0.000 0.930 264 S CB 1.668 64.851 63.200 -0.028 0.000 1.070 264 S HN 2.101 nan 8.310 nan 0.000 0.480 265 Y N 0.324 120.581 120.300 -0.071 0.000 2.818 265 Y HA 0.651 5.161 4.550 -0.067 0.000 0.341 265 Y C -2.542 173.269 175.900 -0.148 0.000 1.283 265 Y CA -1.541 56.532 58.100 -0.046 0.000 1.075 265 Y CB 0.482 39.003 38.460 0.100 0.000 1.370 265 Y HN 0.584 nan 8.280 nan 0.000 0.448 266 Y N 1.285 121.572 120.300 -0.021 0.000 2.341 266 Y HA 0.445 4.955 4.550 -0.066 0.000 0.338 266 Y C -0.197 175.727 175.900 0.039 0.000 0.965 266 Y CA -0.740 57.298 58.100 -0.103 0.000 1.108 266 Y CB 2.028 40.452 38.460 -0.061 0.000 1.180 266 Y HN 0.675 nan 8.280 nan 0.000 0.458 267 E N 2.508 122.755 120.200 0.079 0.000 2.191 267 E HA 0.564 4.874 4.350 -0.066 0.000 0.278 267 E C -0.916 175.806 176.600 0.203 0.000 0.972 267 E CA -0.499 56.026 56.400 0.207 0.000 0.804 267 E CB 0.992 30.812 29.700 0.201 0.000 1.110 267 E HN 0.637 nan 8.360 nan 0.000 0.394 268 S N 3.117 118.872 115.700 0.091 0.000 2.634 268 S HA 0.518 4.949 4.470 -0.066 0.000 0.296 268 S C -0.505 173.907 174.600 -0.312 0.000 1.104 268 S CA -1.087 57.018 58.200 -0.158 0.000 0.920 268 S CB 1.255 64.408 63.200 -0.077 0.000 1.111 268 S HN 0.632 nan 8.310 nan 0.000 0.493 269 N N -0.222 118.081 118.700 -0.662 0.000 2.478 269 N HA 0.270 4.970 4.740 -0.066 0.000 0.275 269 N C 0.716 176.193 175.510 -0.055 0.000 1.221 269 N CA -0.766 52.040 53.050 -0.407 0.000 0.979 269 N CB -0.271 37.852 38.487 -0.606 0.000 1.202 269 N HN 0.834 nan 8.380 nan 0.000 0.564 270 H N -0.861 118.182 119.070 -0.045 0.000 2.422 270 H HA -0.142 4.375 4.556 -0.066 0.000 0.298 270 H C 0.740 176.121 175.328 0.088 0.000 1.098 270 H CA 1.894 57.977 56.048 0.059 0.000 1.315 270 H CB 0.427 30.231 29.762 0.070 0.000 1.382 270 H HN 0.729 nan 8.280 nan 0.000 0.523 271 E N 0.171 120.396 120.200 0.041 0.000 2.106 271 E HA -0.149 4.162 4.350 -0.066 0.000 0.192 271 E C 2.031 178.554 176.600 -0.129 0.000 0.984 271 E CA 0.827 57.207 56.400 -0.034 0.000 0.806 271 E CB -0.525 29.184 29.700 0.016 0.000 0.750 271 E HN 0.422 nan 8.360 nan 0.000 0.458 272 F N 0.033 119.841 119.950 -0.237 0.000 2.146 272 F HA -0.132 4.355 4.527 -0.067 0.000 0.298 272 F C 2.298 177.905 175.800 -0.321 0.000 1.096 272 F CA 2.093 59.887 58.000 -0.343 0.000 1.275 272 F CB -0.469 38.295 39.000 -0.392 0.000 1.008 272 F HN 0.232 nan 8.300 nan 0.000 0.480 273 H N -0.472 118.461 119.070 -0.229 0.000 2.357 273 H HA -0.128 4.388 4.556 -0.067 0.000 0.301 273 H C 1.987 177.096 175.328 -0.365 0.000 1.082 273 H CA 2.101 58.008 56.048 -0.235 0.000 1.342 273 H CB -0.421 29.302 29.762 -0.064 0.000 1.389 273 H HN 0.296 nan 8.280 nan 0.000 0.511 274 L N 0.700 121.644 121.223 -0.464 0.000 2.156 274 L HA -0.001 4.299 4.340 -0.066 0.000 0.208 274 L C 2.593 179.121 176.870 -0.569 0.000 1.095 274 L CA 1.624 56.194 54.840 -0.450 0.000 0.770 274 L CB -0.782 41.132 42.059 -0.242 0.000 0.914 274 L HN 0.280 nan 8.230 nan 0.000 0.439 275 R N -1.649 118.447 120.500 -0.674 0.000 2.092 275 R HA -0.155 4.145 4.340 -0.066 0.000 0.231 275 R C 2.358 177.972 176.300 -1.144 0.000 1.119 275 R CA 1.822 57.363 56.100 -0.933 0.000 0.970 275 R CB -0.499 29.220 30.300 -0.967 0.000 0.864 275 R HN 0.453 nan 8.270 nan 0.000 0.440 276 C N -0.260 118.345 119.300 -1.158 0.000 2.440 276 C HA -0.014 4.406 4.460 -0.066 0.000 0.278 276 C C 2.596 176.693 174.990 -1.487 0.000 1.295 276 C CA 0.349 58.629 59.018 -1.230 0.000 1.738 276 C CB -0.576 26.568 27.740 -0.994 0.000 1.987 276 C HN 0.363 nan 8.230 nan 0.000 0.492 277 V N 1.594 120.813 119.914 -1.157 0.000 2.255 277 V HA -0.243 3.837 4.120 -0.066 0.000 0.247 277 V C 2.723 178.387 176.094 -0.716 0.000 1.051 277 V CA 2.421 64.174 62.300 -0.912 0.000 1.018 277 V CB -1.316 30.162 31.823 -0.575 0.000 0.641 277 V HN 0.607 nan 8.190 nan 0.000 0.445 278 A N -1.029 121.429 122.820 -0.603 0.000 1.855 278 A HA -0.173 4.107 4.320 -0.066 0.000 0.215 278 A C 2.152 179.639 177.584 -0.162 0.000 1.191 278 A CA 1.688 53.509 52.037 -0.360 0.000 0.613 278 A CB -0.763 18.062 19.000 -0.292 0.000 0.829 278 A HN 0.516 nan 8.150 nan 0.000 0.442 279 Y N 0.366 120.429 120.300 -0.395 0.000 2.224 279 Y HA -0.071 4.439 4.550 -0.067 0.000 0.289 279 Y C 2.803 178.503 175.900 -0.333 0.000 1.146 279 Y CA 0.269 58.215 58.100 -0.257 0.000 1.182 279 Y CB -1.553 36.720 38.460 -0.311 0.000 0.983 279 Y HN 0.307 nan 8.280 nan 0.000 0.524 280 G N -0.657 107.927 108.800 -0.359 0.000 2.459 280 G HA2 -0.255 3.665 3.960 -0.066 0.000 0.217 280 G HA3 -0.255 3.665 3.960 -0.066 0.000 0.217 280 G C 1.796 176.683 174.900 -0.021 0.000 1.183 280 G CA 1.763 46.706 45.100 -0.262 0.000 0.776 280 G HN 0.354 nan 8.290 nan 0.000 0.552 281 T N 0.831 115.357 114.554 -0.047 0.000 2.746 281 T HA -0.122 4.188 4.350 -0.066 0.000 0.267 281 T C 2.494 177.236 174.700 0.070 0.000 1.039 281 T CA 1.680 63.811 62.100 0.051 0.000 1.142 281 T CB -0.217 68.599 68.868 -0.086 0.000 0.866 281 T HN 0.390 nan 8.240 nan 0.000 0.444 282 Q N 0.336 120.132 119.800 -0.007 0.000 2.079 282 Q HA 0.052 4.353 4.340 -0.066 0.000 0.200 282 Q C 2.384 178.331 176.000 -0.088 0.000 0.974 282 Q CA 1.077 56.875 55.803 -0.008 0.000 0.840 282 Q CB -0.358 28.437 28.738 0.095 0.000 0.898 282 Q HN 0.430 nan 8.270 nan 0.000 0.430 283 L N -0.479 120.634 121.223 -0.183 0.000 2.017 283 L HA -0.241 4.059 4.340 -0.066 0.000 0.208 283 L C 2.460 179.435 176.870 0.177 0.000 1.073 283 L CA 1.530 56.252 54.840 -0.197 0.000 0.745 283 L CB -0.471 41.277 42.059 -0.520 0.000 0.894 283 L HN 0.336 nan 8.230 nan 0.000 0.432 284 H N -0.002 119.158 119.070 0.150 0.000 2.265 284 H HA -0.274 4.242 4.556 -0.067 0.000 0.293 284 H C 2.128 177.632 175.328 0.292 0.000 1.089 284 H CA 2.116 58.345 56.048 0.302 0.000 1.244 284 H CB -0.099 29.846 29.762 0.305 0.000 1.355 284 H HN 0.329 nan 8.280 nan 0.000 0.485 285 A N 0.450 123.412 122.820 0.236 0.000 1.917 285 A HA -0.191 4.089 4.320 -0.066 0.000 0.219 285 A C 2.643 180.263 177.584 0.060 0.000 1.182 285 A CA 2.019 54.141 52.037 0.141 0.000 0.633 285 A CB -0.953 18.115 19.000 0.114 0.000 0.819 285 A HN 0.572 nan 8.150 nan 0.000 0.448 286 I N -2.248 118.317 120.570 -0.007 0.000 2.315 286 I HA -0.200 3.930 4.170 -0.066 0.000 0.248 286 I C 2.224 178.323 176.117 -0.029 0.000 1.117 286 I CA 1.099 62.331 61.300 -0.114 0.000 1.404 286 I CB -0.274 37.530 38.000 -0.325 0.000 1.071 286 I HN 0.327 nan 8.210 nan 0.000 0.419 287 F N -0.018 119.935 119.950 0.005 0.000 2.146 287 F HA -0.216 4.271 4.527 -0.066 0.000 0.298 287 F C 2.553 178.384 175.800 0.053 0.000 1.096 287 F CA 1.154 59.205 58.000 0.086 0.000 1.275 287 F CB -0.310 38.838 39.000 0.246 0.000 1.008 287 F HN -0.044 nan 8.300 nan 0.000 0.480 288 M N -0.070 119.645 119.600 0.192 0.000 2.080 288 M HA -0.242 4.198 4.480 -0.066 0.000 0.260 288 M C 2.219 178.589 176.300 0.118 0.000 1.068 288 M CA 1.579 56.964 55.300 0.143 0.000 1.109 288 M CB -1.419 31.238 32.600 0.094 0.000 1.342 288 M HN 0.253 nan 8.290 nan 0.000 0.405 289 E N 0.221 120.478 120.200 0.095 0.000 2.070 289 E HA -0.205 4.105 4.350 -0.066 0.000 0.197 289 E C 1.936 178.537 176.600 0.002 0.000 1.004 289 E CA 1.754 58.196 56.400 0.071 0.000 0.805 289 E CB 0.039 29.793 29.700 0.089 0.000 0.744 289 E HN 0.466 nan 8.360 nan 0.000 0.451 290 A N 0.005 122.820 122.820 -0.010 0.000 1.969 290 A HA -0.117 4.163 4.320 -0.066 0.000 0.218 290 A C 2.325 179.824 177.584 -0.142 0.000 1.169 290 A CA 1.758 53.765 52.037 -0.051 0.000 0.635 290 A CB -0.683 18.292 19.000 -0.041 0.000 0.810 290 A HN 0.329 nan 8.150 nan 0.000 0.445 291 T N 0.310 114.767 114.554 -0.162 0.000 2.833 291 T HA -0.003 4.307 4.350 -0.066 0.000 0.269 291 T C 2.165 176.415 174.700 -0.750 0.000 1.054 291 T CA 1.309 63.181 62.100 -0.381 0.000 1.135 291 T CB -0.346 68.372 68.868 -0.249 0.000 0.869 291 T HN 0.587 nan 8.240 nan 0.000 0.466 292 A N 1.461 123.921 122.820 -0.601 0.000 1.933 292 A HA -0.176 4.105 4.320 -0.066 0.000 0.218 292 A C 2.280 179.590 177.584 -0.457 0.000 1.175 292 A CA 1.453 53.128 52.037 -0.603 0.000 0.628 292 A CB -0.539 18.400 19.000 -0.102 0.000 0.814 292 A HN 0.549 nan 8.150 nan 0.000 0.444 293 Q N -0.634 118.980 119.800 -0.310 0.000 2.083 293 Q HA -0.071 4.229 4.340 -0.066 0.000 0.198 293 Q C 2.146 177.967 176.000 -0.299 0.000 0.969 293 Q CA 1.467 57.132 55.803 -0.229 0.000 0.838 293 Q CB -0.285 28.375 28.738 -0.131 0.000 0.900 293 Q HN 0.497 nan 8.270 nan 0.000 0.436 294 V N 1.300 120.973 119.914 -0.402 0.000 2.307 294 V HA -0.247 3.833 4.120 -0.066 0.000 0.245 294 V C 2.217 177.989 176.094 -0.537 0.000 1.045 294 V CA 1.351 63.343 62.300 -0.514 0.000 1.024 294 V CB -0.457 30.850 31.823 -0.860 0.000 0.651 294 V HN 0.379 nan 8.190 nan 0.000 0.449 295 I N 1.097 121.300 120.570 -0.612 0.000 2.208 295 I HA -0.243 3.887 4.170 -0.066 0.000 0.245 295 I C 2.441 178.293 176.117 -0.443 0.000 1.097 295 I CA 2.070 63.012 61.300 -0.597 0.000 1.363 295 I CB -0.694 36.778 38.000 -0.881 0.000 1.051 295 I HN 0.600 nan 8.210 nan 0.000 0.413 296 E N 0.749 120.723 120.200 -0.376 0.000 2.485 296 E HA -0.036 4.274 4.350 -0.066 0.000 0.194 296 E C 0.464 176.929 176.600 -0.225 0.000 1.098 296 E CA 0.018 56.272 56.400 -0.243 0.000 0.878 296 E CB 0.062 29.661 29.700 -0.169 0.000 0.939 296 E HN 0.192 nan 8.360 nan 0.000 0.503 297 S N 0.044 115.564 115.700 -0.300 0.000 2.733 297 S HA 0.175 4.605 4.470 -0.066 0.000 0.294 297 S C -0.231 174.124 174.600 -0.408 0.000 1.149 297 S CA -0.735 57.301 58.200 -0.274 0.000 1.034 297 S CB 1.619 64.690 63.200 -0.215 0.000 1.015 297 S HN 0.020 nan 8.310 nan 0.000 0.486 298 D N 3.168 123.333 120.400 -0.392 0.000 2.116 298 D HA -0.121 4.479 4.640 -0.066 0.000 0.193 298 D C 1.634 177.699 176.300 -0.392 0.000 0.998 298 D CA 1.564 55.211 54.000 -0.590 0.000 0.836 298 D CB 0.020 40.712 40.800 -0.179 0.000 0.951 298 D HN 0.828 nan 8.370 nan 0.000 0.449 299 E N 0.223 120.323 120.200 -0.167 0.000 2.077 299 E HA -0.187 4.123 4.350 -0.066 0.000 0.193 299 E C 1.870 178.430 176.600 -0.066 0.000 0.989 299 E CA 0.955 57.318 56.400 -0.062 0.000 0.800 299 E CB 0.134 29.809 29.700 -0.042 0.000 0.746 299 E HN 0.145 nan 8.360 nan 0.000 0.452 300 K N 0.218 120.545 120.400 -0.121 0.000 2.057 300 K HA -0.101 4.180 4.320 -0.066 0.000 0.207 300 K C 2.200 178.770 176.600 -0.050 0.000 1.049 300 K CA 0.936 57.190 56.287 -0.056 0.000 0.931 300 K CB -0.086 32.337 32.500 -0.129 0.000 0.714 300 K HN 0.147 nan 8.250 nan 0.000 0.440 301 L N 0.480 121.522 121.223 -0.301 0.000 2.127 301 L HA -0.225 4.075 4.340 -0.066 0.000 0.211 301 L C 2.666 179.577 176.870 0.069 0.000 1.089 301 L CA 1.214 55.866 54.840 -0.313 0.000 0.757 301 L CB -0.336 41.182 42.059 -0.902 0.000 0.899 301 L HN 0.226 nan 8.230 nan 0.000 0.434 302 R N 0.078 120.662 120.500 0.140 0.000 2.062 302 R HA -0.186 4.114 4.340 -0.066 0.000 0.231 302 R C 2.333 178.754 176.300 0.202 0.000 1.136 302 R CA 1.241 57.513 56.100 0.287 0.000 0.948 302 R CB -0.302 30.174 30.300 0.293 0.000 0.845 302 R HN 0.133 nan 8.270 nan 0.000 0.430 303 L N 0.618 121.936 121.223 0.160 0.000 2.034 303 L HA -0.197 4.103 4.340 -0.066 0.000 0.217 303 L C 1.569 178.521 176.870 0.136 0.000 1.077 303 L CA 1.848 56.758 54.840 0.118 0.000 0.769 303 L CB -0.594 41.516 42.059 0.085 0.000 0.890 303 L HN 0.206 nan 8.230 nan 0.000 0.435 304 F N -0.158 119.805 119.950 0.022 0.000 2.802 304 F HA 0.231 4.717 4.527 -0.068 0.000 0.300 304 F C 1.627 177.454 175.800 0.044 0.000 1.168 304 F CA 0.418 58.436 58.000 0.029 0.000 1.433 304 F CB -0.405 38.595 39.000 0.000 0.000 1.115 304 F HN 0.273 nan 8.300 nan 0.000 0.582 305 A N 0.304 123.254 122.820 0.217 0.000 2.905 305 A HA -0.215 4.065 4.320 -0.066 0.000 0.260 305 A C 0.225 177.910 177.584 0.167 0.000 1.398 305 A CA 0.184 52.314 52.037 0.156 0.000 0.840 305 A CB -2.644 16.410 19.000 0.088 0.000 1.059 305 A HN 0.165 nan 8.150 nan 0.000 0.647 306 I N 0.696 121.409 120.570 0.238 0.000 2.337 306 I HA 0.275 4.406 4.170 -0.066 0.000 0.291 306 I C -1.890 174.436 176.117 0.350 0.000 1.046 306 I CA -2.170 59.277 61.300 0.245 0.000 1.324 306 I CB 0.227 38.388 38.000 0.269 0.000 1.409 306 I HN 0.032 nan 8.210 nan 0.000 0.494 307 P HA 0.043 nan 4.420 nan 0.000 0.268 307 P C 0.859 178.107 177.300 -0.086 0.000 1.208 307 P CA -0.075 63.121 63.100 0.160 0.000 0.777 307 P CB 0.973 32.856 31.700 0.306 0.000 0.875 308 E N 1.374 121.261 120.200 -0.522 0.000 2.150 308 E HA -0.247 4.063 4.350 -0.066 0.000 0.193 308 E C 1.583 177.741 176.600 -0.737 0.000 0.985 308 E CA 0.895 56.449 56.400 -1.409 0.000 0.814 308 E CB -0.043 28.947 29.700 -1.184 0.000 0.752 308 E HN 0.539 nan 8.360 nan 0.000 0.466 309 E N -0.712 119.289 120.200 -0.332 0.000 2.209 309 E HA -0.192 4.118 4.350 -0.066 0.000 0.196 309 E C 0.862 177.214 176.600 -0.414 0.000 0.993 309 E CA 1.041 57.256 56.400 -0.308 0.000 0.819 309 E CB -0.054 29.475 29.700 -0.286 0.000 0.745 309 E HN 0.342 nan 8.360 nan 0.000 0.477 310 F N -1.585 118.261 119.950 -0.174 0.000 2.695 310 F HA 0.113 4.597 4.527 -0.073 0.000 0.303 310 F C 0.981 176.805 175.800 0.040 0.000 1.091 310 F CA -0.611 57.308 58.000 -0.135 0.000 1.300 310 F CB 0.166 39.060 39.000 -0.177 0.000 1.071 310 F HN 0.083 nan 8.300 nan 0.000 0.578 311 W N 1.353 122.679 121.300 0.044 0.000 2.358 311 W HA -0.061 4.560 4.660 -0.066 0.000 0.303 311 W C -0.557 175.970 176.519 0.012 0.000 1.208 311 W CA 0.796 58.150 57.345 0.015 0.000 1.274 311 W CB -2.449 27.022 29.460 0.017 0.000 1.138 311 W HN 0.024 nan 8.180 nan 0.000 0.515 312 P HA -0.143 nan 4.420 nan 0.000 0.218 312 P C 1.743 179.144 177.300 0.168 0.000 1.149 312 P CA 2.014 65.272 63.100 0.263 0.000 0.817 312 P CB -0.159 31.739 31.700 0.330 0.000 0.785 313 R N -0.264 120.119 120.500 -0.195 0.000 2.062 313 R HA -0.005 4.295 4.340 -0.066 0.000 0.229 313 R C 2.244 178.409 176.300 -0.225 0.000 1.128 313 R CA 0.991 56.664 56.100 -0.711 0.000 0.960 313 R CB -0.872 28.802 30.300 -1.042 0.000 0.855 313 R HN 0.119 nan 8.270 nan 0.000 0.432 314 I N 0.817 121.329 120.570 -0.098 0.000 2.286 314 I HA -0.262 3.868 4.170 -0.066 0.000 0.248 314 I C 2.146 178.314 176.117 0.086 0.000 1.115 314 I CA 1.318 62.598 61.300 -0.034 0.000 1.392 314 I CB 0.029 38.005 38.000 -0.039 0.000 1.065 314 I HN 0.202 nan 8.210 nan 0.000 0.418 315 R N -0.684 119.877 120.500 0.101 0.000 2.092 315 R HA -0.198 4.102 4.340 -0.066 0.000 0.231 315 R C 2.436 178.881 176.300 0.241 0.000 1.119 315 R CA 1.303 57.487 56.100 0.141 0.000 0.970 315 R CB -0.584 29.785 30.300 0.115 0.000 0.864 315 R HN 0.525 nan 8.270 nan 0.000 0.440 316 H N 0.068 119.244 119.070 0.176 0.000 2.321 316 H HA -0.085 4.431 4.556 -0.066 0.000 0.300 316 H C 2.012 177.495 175.328 0.259 0.000 1.087 316 H CA 1.899 58.087 56.048 0.235 0.000 1.319 316 H CB 0.062 30.017 29.762 0.322 0.000 1.379 316 H HN 0.087 nan 8.280 nan 0.000 0.501 317 S N 0.501 116.389 115.700 0.313 0.000 2.365 317 S HA -0.192 4.238 4.470 -0.066 0.000 0.225 317 S C 2.030 176.884 174.600 0.423 0.000 1.039 317 S CA 1.592 60.017 58.200 0.374 0.000 1.033 317 S CB -0.758 62.625 63.200 0.305 0.000 0.887 317 S HN 0.684 nan 8.310 nan 0.000 0.447 318 W N 1.666 123.027 121.300 0.101 0.000 2.355 318 W HA -0.105 4.514 4.660 -0.068 0.000 0.309 318 W C 1.883 178.294 176.519 -0.180 0.000 1.206 318 W CA 1.385 58.572 57.345 -0.265 0.000 1.284 318 W CB -0.375 28.881 29.460 -0.339 0.000 1.145 318 W HN 0.327 nan 8.180 nan 0.000 0.502 319 K N -0.901 119.473 120.400 -0.044 0.000 2.097 319 K HA -0.234 4.046 4.320 -0.066 0.000 0.205 319 K C 1.958 178.467 176.600 -0.152 0.000 1.050 319 K CA 1.778 57.985 56.287 -0.134 0.000 0.938 319 K CB -0.640 31.858 32.500 -0.003 0.000 0.718 319 K HN 0.185 nan 8.250 nan 0.000 0.442 320 Y N 0.969 121.106 120.300 -0.272 0.000 2.262 320 Y HA 0.044 4.554 4.550 -0.067 0.000 0.295 320 Y C 0.575 176.396 175.900 -0.133 0.000 1.121 320 Y CA 0.698 58.654 58.100 -0.238 0.000 1.144 320 Y CB 0.529 38.756 38.460 -0.387 0.000 1.043 320 Y HN -0.124 nan 8.280 nan 0.000 0.528 321 Q N 1.343 121.056 119.800 -0.145 0.000 2.413 321 Q HA 0.211 4.511 4.340 -0.066 0.000 0.258 321 Q C -0.869 175.146 176.000 0.024 0.000 1.037 321 Q CA -0.478 55.225 55.803 -0.167 0.000 0.764 321 Q CB 0.916 29.647 28.738 -0.011 0.000 1.217 321 Q HN 0.318 nan 8.270 nan 0.000 0.490 322 Q N 2.339 122.035 119.800 -0.173 0.000 2.241 322 Q HA 0.176 4.477 4.340 -0.066 0.000 0.296 322 Q C -0.540 175.333 176.000 -0.213 0.000 0.889 322 Q CA 0.066 55.800 55.803 -0.116 0.000 1.089 322 Q CB 1.167 29.705 28.738 -0.334 0.000 1.195 322 Q HN 0.699 nan 8.270 nan 0.000 0.451 323 T N -2.030 112.365 114.554 -0.266 0.000 2.916 323 T HA 0.789 5.100 4.350 -0.066 0.000 0.292 323 T C -0.535 174.112 174.700 -0.089 0.000 1.055 323 T CA -0.671 60.972 62.100 -0.761 0.000 1.009 323 T CB 1.677 69.997 68.868 -0.913 0.000 1.118 323 T HN 0.179 nan 8.240 nan 0.000 0.497 324 Y N -0.837 119.640 120.300 0.296 0.000 2.677 324 Y HA 0.646 5.156 4.550 -0.067 0.000 0.334 324 Y C -0.413 175.673 175.900 0.308 0.000 1.196 324 Y CA -1.493 56.804 58.100 0.328 0.000 1.059 324 Y CB 0.405 39.020 38.460 0.259 0.000 1.315 324 Y HN 0.380 nan 8.280 nan 0.000 0.455 325 I N 0.837 121.614 120.570 0.346 0.000 3.194 325 I HA 0.136 4.267 4.170 -0.066 0.000 0.271 325 I C 0.665 176.891 176.117 0.180 0.000 1.150 325 I CA 0.948 62.291 61.300 0.072 0.000 1.440 325 I CB 0.156 38.074 38.000 -0.137 0.000 1.276 325 I HN 0.679 nan 8.210 nan 0.000 0.457 326 S N -0.103 115.751 115.700 0.257 0.000 2.595 326 S HA 0.853 5.283 4.470 -0.066 0.000 0.281 326 S C -0.460 174.289 174.600 0.249 0.000 1.117 326 S CA -0.259 58.125 58.200 0.307 0.000 0.873 326 S CB 2.839 66.258 63.200 0.364 0.000 1.108 326 S HN 0.376 nan 8.310 nan 0.000 0.477 327 G N 0.636 109.608 108.800 0.286 0.000 2.616 327 G HA2 0.589 4.509 3.960 -0.066 0.000 0.294 327 G HA3 0.589 4.509 3.960 -0.066 0.000 0.294 327 G C -2.001 172.794 174.900 -0.174 0.000 1.489 327 G CA -0.868 44.212 45.100 -0.034 0.000 0.836 327 G HN 0.790 nan 8.290 nan 0.000 0.527 328 R N 0.746 120.947 120.500 -0.498 0.000 2.574 328 R HA 0.639 4.939 4.340 -0.066 0.000 0.288 328 R C -1.306 174.664 176.300 -0.549 0.000 1.004 328 R CA -0.732 54.880 56.100 -0.813 0.000 0.895 328 R CB 1.330 30.843 30.300 -1.310 0.000 1.191 328 R HN 0.314 nan 8.270 nan 0.000 0.444 329 F N 1.531 121.250 119.950 -0.384 0.000 2.379 329 F HA 0.298 4.786 4.527 -0.065 0.000 0.332 329 F C 0.368 175.846 175.800 -0.536 0.000 1.096 329 F CA -0.226 57.460 58.000 -0.523 0.000 1.105 329 F CB 1.148 39.587 39.000 -0.935 0.000 1.189 329 F HN 0.304 nan 8.300 nan 0.000 0.515 330 D N 2.495 122.783 120.400 -0.186 0.000 2.329 330 D HA 0.301 4.901 4.640 -0.066 0.000 0.232 330 D C -0.923 175.359 176.300 -0.031 0.000 1.088 330 D CA -0.017 53.961 54.000 -0.036 0.000 0.835 330 D CB 0.953 41.834 40.800 0.136 0.000 1.078 330 D HN 0.074 nan 8.370 nan 0.000 0.495 331 F N 1.057 121.112 119.950 0.176 0.000 2.508 331 F HA 0.599 5.087 4.527 -0.065 0.000 0.325 331 F C 0.512 176.403 175.800 0.152 0.000 1.090 331 F CA -1.191 56.848 58.000 0.065 0.000 0.945 331 F CB 1.676 40.737 39.000 0.102 0.000 1.156 331 F HN 0.224 nan 8.300 nan 0.000 0.463 332 A N 3.322 126.284 122.820 0.236 0.000 2.324 332 A HA 0.789 5.070 4.320 -0.066 0.000 0.330 332 A C -1.821 176.013 177.584 0.416 0.000 1.165 332 A CA -0.467 51.801 52.037 0.385 0.000 0.813 332 A CB 0.838 20.135 19.000 0.494 0.000 1.197 332 A HN 0.611 nan 8.150 nan 0.000 0.484 333 F N 2.321 122.469 119.950 0.330 0.000 2.569 333 F HA 0.555 5.042 4.527 -0.067 0.000 0.312 333 F C -0.920 175.064 175.800 0.307 0.000 1.109 333 F CA -0.938 57.243 58.000 0.302 0.000 0.919 333 F CB 1.956 41.135 39.000 0.297 0.000 1.211 333 F HN 0.521 nan 8.300 nan 0.000 0.446 334 N N 5.152 123.407 118.700 -0.742 0.000 2.479 334 N HA 0.235 4.935 4.740 -0.066 0.000 0.261 334 N C 0.024 174.949 175.510 -0.976 0.000 0.979 334 N CA -0.198 52.515 53.050 -0.562 0.000 0.930 334 N CB 0.845 39.247 38.487 -0.141 0.000 1.172 334 N HN 0.777 nan 8.380 nan 0.000 0.499 335 N N 2.388 120.729 118.700 -0.599 0.000 2.120 335 N HA -0.121 4.579 4.740 -0.066 0.000 0.188 335 N C 0.618 176.062 175.510 -0.111 0.000 1.024 335 N CA 1.256 54.161 53.050 -0.242 0.000 0.852 335 N CB 0.337 38.830 38.487 0.010 0.000 1.003 335 N HN 0.688 nan 8.380 nan 0.000 0.424 336 E N -0.350 119.788 120.200 -0.104 0.000 2.153 336 E HA -0.126 4.184 4.350 -0.066 0.000 0.194 336 E C 1.656 178.238 176.600 -0.030 0.000 0.988 336 E CA 1.525 57.897 56.400 -0.048 0.000 0.811 336 E CB -0.111 29.562 29.700 -0.046 0.000 0.746 336 E HN 0.497 nan 8.360 nan 0.000 0.466 337 T N -3.822 110.699 114.554 -0.055 0.000 2.985 337 T HA 0.333 4.643 4.350 -0.066 0.000 0.254 337 T C 1.561 176.281 174.700 0.032 0.000 1.021 337 T CA 0.510 62.609 62.100 -0.001 0.000 0.957 337 T CB 0.871 69.752 68.868 0.022 0.000 1.047 337 T HN 0.270 nan 8.240 nan 0.000 0.511 338 G N 1.443 110.240 108.800 -0.005 0.000 2.184 338 G HA2 -0.255 3.665 3.960 -0.066 0.000 0.264 338 G HA3 -0.255 3.665 3.960 -0.066 0.000 0.264 338 G C -0.171 174.885 174.900 0.261 0.000 0.975 338 G CA 0.244 45.449 45.100 0.175 0.000 0.642 338 G HN 0.676 nan 8.290 nan 0.000 0.536 339 E N -0.024 120.251 120.200 0.126 0.000 2.344 339 E HA 0.422 4.733 4.350 -0.066 0.000 0.270 339 E C -0.103 176.664 176.600 0.278 0.000 1.021 339 E CA -0.149 56.373 56.400 0.204 0.000 0.887 339 E CB 1.646 31.503 29.700 0.262 0.000 0.997 339 E HN 0.127 nan 8.360 nan 0.000 0.429 340 V N 4.782 124.830 119.914 0.223 0.000 2.448 340 V HA 0.285 4.365 4.120 -0.066 0.000 0.295 340 V C -0.234 175.780 176.094 -0.133 0.000 1.025 340 V CA -0.788 61.592 62.300 0.133 0.000 0.859 340 V CB 1.570 33.429 31.823 0.060 0.000 0.988 340 V HN 0.512 nan 8.190 nan 0.000 0.431 341 K N 2.488 122.691 120.400 -0.328 0.000 2.324 341 K HA 0.467 4.747 4.320 -0.066 0.000 0.253 341 K C -0.839 175.578 176.600 -0.304 0.000 0.932 341 K CA -0.421 55.582 56.287 -0.474 0.000 0.799 341 K CB 2.087 33.980 32.500 -1.012 0.000 1.154 341 K HN 0.714 nan 8.250 nan 0.000 0.425 342 C N 3.786 122.989 119.300 -0.162 0.000 2.415 342 C HA 0.382 4.802 4.460 -0.066 0.000 0.369 342 C C 1.334 176.192 174.990 -0.220 0.000 1.279 342 C CA -0.475 58.457 59.018 -0.142 0.000 1.886 342 C CB -1.284 26.426 27.740 -0.050 0.000 2.468 342 C HN 0.766 nan 8.230 nan 0.000 0.553 343 F N 2.352 122.338 119.950 0.061 0.000 2.188 343 F HA 0.199 4.686 4.527 -0.066 0.000 0.289 343 F C 1.391 177.251 175.800 0.099 0.000 1.082 343 F CA 0.805 58.846 58.000 0.068 0.000 1.282 343 F CB -0.177 38.860 39.000 0.061 0.000 1.060 343 F HN 0.707 nan 8.300 nan 0.000 0.493 344 E N -2.252 118.121 120.200 0.287 0.000 2.437 344 E HA 0.215 4.525 4.350 -0.066 0.000 0.280 344 E C -1.929 174.762 176.600 0.153 0.000 1.044 344 E CA -0.963 55.585 56.400 0.246 0.000 0.826 344 E CB 1.511 31.316 29.700 0.174 0.000 1.358 344 E HN -0.098 nan 8.360 nan 0.000 0.459 345 Y N 1.844 122.041 120.300 -0.171 0.000 2.464 345 Y HA 0.369 4.881 4.550 -0.064 0.000 0.326 345 Y C -1.051 174.615 175.900 -0.390 0.000 0.969 345 Y CA -2.033 55.741 58.100 -0.545 0.000 1.270 345 Y CB 0.812 38.564 38.460 -1.180 0.000 1.103 345 Y HN 0.479 nan 8.280 nan 0.000 0.491 346 N N 5.247 123.792 118.700 -0.257 0.000 2.739 346 N HA 0.179 4.879 4.740 -0.066 0.000 0.266 346 N C 0.792 176.021 175.510 -0.470 0.000 1.168 346 N CA 0.369 53.246 53.050 -0.289 0.000 1.055 346 N CB 1.184 39.558 38.487 -0.188 0.000 1.393 346 N HN 0.745 nan 8.380 nan 0.000 0.514 347 A N 1.144 123.564 122.820 -0.666 0.000 2.123 347 A HA -0.081 4.199 4.320 -0.066 0.000 0.214 347 A C 0.978 178.315 177.584 -0.412 0.000 1.152 347 A CA 0.717 52.237 52.037 -0.862 0.000 0.728 347 A CB 0.169 18.520 19.000 -1.083 0.000 0.814 347 A HN 0.500 nan 8.150 nan 0.000 0.464 348 D N -0.943 119.305 120.400 -0.253 0.000 2.788 348 D HA 0.269 4.869 4.640 -0.066 0.000 0.289 348 D C -0.203 176.047 176.300 -0.083 0.000 1.340 348 D CA -0.035 53.883 54.000 -0.136 0.000 0.831 348 D CB -0.141 40.614 40.800 -0.074 0.000 1.103 348 D HN 0.016 nan 8.370 nan 0.000 0.476 349 S N -0.601 115.064 115.700 -0.058 0.000 2.747 349 S HA 0.750 5.180 4.470 -0.066 0.000 0.300 349 S C 0.114 174.831 174.600 0.195 0.000 1.121 349 S CA -0.355 57.867 58.200 0.036 0.000 0.995 349 S CB 1.663 64.892 63.200 0.048 0.000 1.113 349 S HN 0.380 nan 8.310 nan 0.000 0.547 350 A N 1.118 124.112 122.820 0.291 0.000 2.585 350 A HA 0.474 4.754 4.320 -0.066 0.000 0.281 350 A C 0.097 177.966 177.584 0.476 0.000 0.945 350 A CA -0.275 52.046 52.037 0.473 0.000 1.031 350 A CB 0.120 19.387 19.000 0.446 0.000 1.221 350 A HN 0.481 nan 8.150 nan 0.000 0.496 351 S N -0.108 115.880 115.700 0.480 0.000 2.499 351 S HA 0.478 4.908 4.470 -0.066 0.000 0.275 351 S C 1.077 175.996 174.600 0.531 0.000 1.257 351 S CA 1.147 59.572 58.200 0.375 0.000 1.050 351 S CB 0.113 63.452 63.200 0.232 0.000 0.937 351 S HN 0.856 nan 8.310 nan 0.000 0.490 352 T N 3.899 118.695 114.554 0.405 0.000 5.688 352 T HA -0.157 4.153 4.350 -0.066 0.000 0.271 352 T C 0.735 175.552 174.700 0.195 0.000 2.206 352 T CA 0.927 63.245 62.100 0.365 0.000 3.756 352 T CB -1.565 67.611 68.868 0.513 0.000 0.647 352 T HN 0.587 nan 8.240 nan 0.000 1.008 353 L N 1.021 122.250 121.223 0.009 0.000 2.012 353 L HA 0.072 4.372 4.340 -0.066 0.000 0.210 353 L C 2.079 178.729 176.870 -0.367 0.000 1.073 353 L CA 2.540 57.070 54.840 -0.516 0.000 0.748 353 L CB -0.588 41.163 42.059 -0.513 0.000 0.891 353 L HN 0.535 nan 8.230 nan 0.000 0.431 354 L N -0.718 120.328 121.223 -0.295 0.000 2.056 354 L HA -0.183 4.117 4.340 -0.066 0.000 0.207 354 L C 2.342 178.849 176.870 -0.606 0.000 1.078 354 L CA 1.606 56.072 54.840 -0.623 0.000 0.749 354 L CB -0.529 41.240 42.059 -0.484 0.000 0.901 354 L HN 0.283 nan 8.230 nan 0.000 0.433 355 E N -1.259 118.625 120.200 -0.526 0.000 2.118 355 E HA -0.266 4.044 4.350 -0.066 0.000 0.195 355 E C 2.356 178.546 176.600 -0.684 0.000 0.992 355 E CA 1.632 57.569 56.400 -0.772 0.000 0.804 355 E CB -0.631 28.419 29.700 -1.083 0.000 0.741 355 E HN 0.674 nan 8.360 nan 0.000 0.458 356 C N -0.392 118.673 119.300 -0.392 0.000 2.518 356 C HA 0.139 4.559 4.460 -0.066 0.000 0.279 356 C C 2.750 177.702 174.990 -0.064 0.000 1.279 356 C CA 1.001 60.004 59.018 -0.026 0.000 1.703 356 C CB -1.057 26.772 27.740 0.150 0.000 2.072 356 C HN 0.531 nan 8.230 nan 0.000 0.487 357 G N -0.513 108.179 108.800 -0.180 0.000 2.484 357 G HA2 0.073 3.994 3.960 -0.066 0.000 0.218 357 G HA3 0.073 3.994 3.960 -0.066 0.000 0.218 357 G C 1.255 176.108 174.900 -0.079 0.000 1.130 357 G CA 1.303 46.358 45.100 -0.076 0.000 0.784 357 G HN 0.548 nan 8.290 nan 0.000 0.543 358 L N -0.896 120.172 121.223 -0.259 0.000 2.769 358 L HA 0.430 4.730 4.340 -0.066 0.000 0.175 358 L C 2.152 178.908 176.870 -0.190 0.000 1.099 358 L CA 0.210 54.908 54.840 -0.236 0.000 0.876 358 L CB -0.247 41.536 42.059 -0.460 0.000 1.498 358 L HN -0.064 nan 8.230 nan 0.000 0.499 359 I N 1.058 121.431 120.570 -0.328 0.000 2.286 359 I HA -0.240 3.890 4.170 -0.066 0.000 0.248 359 I C 2.472 178.576 176.117 -0.022 0.000 1.115 359 I CA 1.856 63.005 61.300 -0.251 0.000 1.392 359 I CB -1.397 36.239 38.000 -0.606 0.000 1.065 359 I HN 0.605 nan 8.210 nan 0.000 0.418 360 Q N 0.985 120.766 119.800 -0.032 0.000 2.119 360 Q HA -0.267 4.033 4.340 -0.066 0.000 0.201 360 Q C 2.109 178.213 176.000 0.174 0.000 0.972 360 Q CA 1.642 57.520 55.803 0.125 0.000 0.847 360 Q CB -0.496 28.388 28.738 0.244 0.000 0.903 360 Q HN 0.476 nan 8.270 nan 0.000 0.433 361 Q N 1.296 121.161 119.800 0.108 0.000 2.049 361 Q HA -0.073 4.227 4.340 -0.066 0.000 0.198 361 Q C 1.699 177.742 176.000 0.071 0.000 0.971 361 Q CA 1.578 57.433 55.803 0.087 0.000 0.833 361 Q CB 0.108 28.889 28.738 0.072 0.000 0.896 361 Q HN 0.365 nan 8.270 nan 0.000 0.434 362 K N -0.858 119.600 120.400 0.096 0.000 2.362 362 K HA -0.157 4.123 4.320 -0.066 0.000 0.200 362 K C 1.565 178.248 176.600 0.140 0.000 1.046 362 K CA 0.935 57.306 56.287 0.140 0.000 0.952 362 K CB -0.218 32.397 32.500 0.192 0.000 0.753 362 K HN 0.364 nan 8.250 nan 0.000 0.466 363 W N 1.585 122.781 121.300 -0.174 0.000 2.413 363 W HA -0.148 4.473 4.660 -0.066 0.000 0.315 363 W C 2.271 178.558 176.519 -0.388 0.000 1.186 363 W CA 1.956 58.959 57.345 -0.570 0.000 1.326 363 W CB -0.520 28.638 29.460 -0.503 0.000 1.153 363 W HN 0.025 nan 8.180 nan 0.000 0.489 364 A N 0.556 123.316 122.820 -0.100 0.000 1.903 364 A HA -0.318 3.962 4.320 -0.066 0.000 0.219 364 A C 1.803 179.156 177.584 -0.386 0.000 1.191 364 A CA 2.326 54.171 52.037 -0.320 0.000 0.638 364 A CB -1.088 17.843 19.000 -0.114 0.000 0.823 364 A HN 0.543 nan 8.150 nan 0.000 0.451 365 E N -0.064 120.002 120.200 -0.223 0.000 2.118 365 E HA -0.183 4.128 4.350 -0.066 0.000 0.195 365 E C 2.411 178.889 176.600 -0.203 0.000 0.992 365 E CA 1.507 57.810 56.400 -0.163 0.000 0.804 365 E CB -0.236 29.424 29.700 -0.065 0.000 0.741 365 E HN 0.841 nan 8.360 nan 0.000 0.458 366 S N 0.859 116.387 115.700 -0.288 0.000 2.368 366 S HA -0.130 4.300 4.470 -0.066 0.000 0.225 366 S C 2.200 176.595 174.600 -0.342 0.000 1.030 366 S CA 1.358 59.389 58.200 -0.282 0.000 0.999 366 S CB -0.489 62.465 63.200 -0.410 0.000 0.844 366 S HN 0.233 nan 8.310 nan 0.000 0.459 367 V N -1.973 117.618 119.914 -0.539 0.000 3.649 367 V HA 0.596 4.676 4.120 -0.066 0.000 0.275 367 V C 1.324 177.318 176.094 -0.167 0.000 1.281 367 V CA 0.104 62.168 62.300 -0.393 0.000 1.143 367 V CB -1.112 30.343 31.823 -0.614 0.000 0.892 367 V HN 0.991 nan 8.190 nan 0.000 0.441 368 G N 0.815 109.487 108.800 -0.213 0.000 2.291 368 G HA2 -0.224 3.696 3.960 -0.066 0.000 0.271 368 G HA3 -0.224 3.696 3.960 -0.066 0.000 0.271 368 G C 0.202 174.984 174.900 -0.195 0.000 1.099 368 G CA 0.521 45.552 45.100 -0.114 0.000 0.919 368 G HN 0.538 nan 8.290 nan 0.000 0.496 369 L N 0.071 121.055 121.223 -0.398 0.000 2.554 369 L HA 0.156 4.456 4.340 -0.066 0.000 0.225 369 L C 1.361 178.036 176.870 -0.324 0.000 1.104 369 L CA 0.575 55.081 54.840 -0.556 0.000 0.866 369 L CB 0.111 41.707 42.059 -0.771 0.000 1.047 369 L HN 0.450 nan 8.230 nan 0.000 0.468 370 D N 0.806 121.077 120.400 -0.214 0.000 2.848 370 D HA -0.033 4.567 4.640 -0.066 0.000 0.232 370 D C 0.118 176.363 176.300 -0.093 0.000 1.107 370 D CA 0.120 54.042 54.000 -0.130 0.000 1.020 370 D CB -0.361 40.383 40.800 -0.092 0.000 1.148 370 D HN 0.141 nan 8.370 nan 0.000 0.453 371 K N 0.170 120.510 120.400 -0.100 0.000 2.138 371 K HA 0.101 4.381 4.320 -0.066 0.000 0.251 371 K C 1.366 177.942 176.600 -0.040 0.000 1.015 371 K CA -0.474 55.779 56.287 -0.058 0.000 0.917 371 K CB 0.939 33.410 32.500 -0.049 0.000 1.021 371 K HN 0.111 nan 8.250 nan 0.000 0.485 372 Q N 0.935 120.722 119.800 -0.022 0.000 2.170 372 Q HA -0.199 4.101 4.340 -0.066 0.000 0.203 372 Q C 1.192 177.182 176.000 -0.018 0.000 0.976 372 Q CA 1.943 57.737 55.803 -0.015 0.000 0.858 372 Q CB -0.061 28.674 28.738 -0.004 0.000 0.907 372 Q HN 0.612 nan 8.270 nan 0.000 0.433 373 D N 0.014 120.406 120.400 -0.013 0.000 2.219 373 D HA -0.095 4.505 4.640 -0.066 0.000 0.205 373 D C 0.609 176.897 176.300 -0.020 0.000 0.970 373 D CA 1.044 55.039 54.000 -0.008 0.000 0.851 373 D CB -0.293 40.513 40.800 0.010 0.000 0.943 373 D HN 0.125 nan 8.370 nan 0.000 0.488 374 T N -2.470 112.064 114.554 -0.034 0.000 2.823 374 T HA 0.665 4.975 4.350 -0.066 0.000 0.279 374 T C -0.418 174.236 174.700 -0.077 0.000 0.998 374 T CA -1.137 60.937 62.100 -0.043 0.000 0.994 374 T CB 2.561 71.407 68.868 -0.036 0.000 0.960 374 T HN -0.084 nan 8.240 nan 0.000 0.448 375 R N 1.264 121.696 120.500 -0.113 0.000 2.589 375 R HA 0.676 4.976 4.340 -0.066 0.000 0.293 375 R C 0.562 176.809 176.300 -0.088 0.000 0.963 375 R CA -0.204 55.790 56.100 -0.176 0.000 0.905 375 R CB 1.247 31.295 30.300 -0.420 0.000 1.144 375 R HN 1.020 nan 8.270 nan 0.000 0.459 376 G N 0.688 109.485 108.800 -0.004 0.000 2.442 376 G HA2 0.090 4.010 3.960 -0.066 0.000 0.249 376 G HA3 0.090 4.010 3.960 -0.066 0.000 0.249 376 G C 0.678 175.732 174.900 0.257 0.000 1.263 376 G CA -0.013 45.157 45.100 0.117 0.000 0.846 376 G HN 0.794 nan 8.290 nan 0.000 0.555 377 S N 1.467 117.338 115.700 0.284 0.000 2.423 377 S HA -0.055 4.375 4.470 -0.066 0.000 0.231 377 S C 2.206 177.067 174.600 0.435 0.000 1.014 377 S CA 0.989 59.427 58.200 0.397 0.000 0.965 377 S CB -0.074 63.337 63.200 0.352 0.000 0.785 377 S HN 0.806 nan 8.310 nan 0.000 0.495 378 G N 1.234 110.219 108.800 0.310 0.000 2.848 378 G HA2 0.123 4.044 3.960 -0.066 0.000 0.208 378 G HA3 0.123 4.044 3.960 -0.066 0.000 0.208 378 G C 0.942 175.901 174.900 0.098 0.000 1.152 378 G CA 0.262 45.464 45.100 0.170 0.000 0.789 378 G HN 0.653 nan 8.290 nan 0.000 0.531 379 F N 1.440 121.427 119.950 0.063 0.000 2.111 379 F HA -0.161 4.327 4.527 -0.066 0.000 0.300 379 F C 2.253 178.073 175.800 0.033 0.000 1.088 379 F CA 0.888 58.911 58.000 0.038 0.000 1.243 379 F CB -0.892 38.123 39.000 0.024 0.000 0.996 379 F HN 0.144 nan 8.300 nan 0.000 0.483 380 A N 0.344 122.558 122.820 -1.010 0.000 2.208 380 A HA 0.214 4.495 4.320 -0.066 0.000 0.209 380 A C 2.154 179.544 177.584 -0.323 0.000 1.161 380 A CA 0.790 52.394 52.037 -0.721 0.000 0.782 380 A CB -1.131 17.326 19.000 -0.906 0.000 0.816 380 A HN 0.329 nan 8.150 nan 0.000 0.477 381 V N 0.050 119.832 119.914 -0.221 0.000 2.295 381 V HA -0.281 3.799 4.120 -0.066 0.000 0.246 381 V C 2.489 178.503 176.094 -0.133 0.000 1.049 381 V CA 2.395 64.609 62.300 -0.144 0.000 1.024 381 V CB -0.524 31.244 31.823 -0.092 0.000 0.648 381 V HN 0.784 nan 8.190 nan 0.000 0.447 382 E N 0.033 120.172 120.200 -0.102 0.000 2.072 382 E HA -0.231 4.079 4.350 -0.066 0.000 0.190 382 E C 2.490 179.007 176.600 -0.138 0.000 0.982 382 E CA 0.998 57.311 56.400 -0.145 0.000 0.803 382 E CB -0.099 29.543 29.700 -0.097 0.000 0.755 382 E HN 0.425 nan 8.360 nan 0.000 0.453 383 R N 0.308 120.733 120.500 -0.124 0.000 2.096 383 R HA -0.179 4.121 4.340 -0.066 0.000 0.240 383 R C 1.815 178.034 176.300 -0.134 0.000 1.139 383 R CA 2.028 58.051 56.100 -0.127 0.000 0.952 383 R CB -0.136 30.084 30.300 -0.133 0.000 0.854 383 R HN 0.172 nan 8.270 nan 0.000 0.436 384 N N 0.461 119.076 118.700 -0.141 0.000 2.270 384 N HA -0.095 4.605 4.740 -0.066 0.000 0.181 384 N C 1.763 177.199 175.510 -0.122 0.000 1.016 384 N CA 0.755 53.728 53.050 -0.128 0.000 0.870 384 N CB -0.200 38.212 38.487 -0.125 0.000 0.979 384 N HN 0.215 nan 8.380 nan 0.000 0.431 385 L N 0.928 122.074 121.223 -0.128 0.000 2.042 385 L HA -0.199 4.101 4.340 -0.066 0.000 0.210 385 L C 2.069 178.931 176.870 -0.013 0.000 1.076 385 L CA 1.397 56.169 54.840 -0.115 0.000 0.749 385 L CB -0.211 41.757 42.059 -0.151 0.000 0.893 385 L HN 0.177 nan 8.230 nan 0.000 0.432 386 K N -0.931 119.459 120.400 -0.017 0.000 2.026 386 K HA -0.175 4.105 4.320 -0.066 0.000 0.208 386 K C 2.141 178.757 176.600 0.027 0.000 1.048 386 K CA 1.268 57.572 56.287 0.028 0.000 0.929 386 K CB -0.137 32.338 32.500 -0.042 0.000 0.713 386 K HN 0.157 nan 8.250 nan 0.000 0.439 387 M N 0.533 120.108 119.600 -0.042 0.000 2.108 387 M HA -0.165 4.275 4.480 -0.066 0.000 0.261 387 M C 2.444 178.720 176.300 -0.039 0.000 1.066 387 M CA 1.630 56.899 55.300 -0.051 0.000 1.107 387 M CB -1.012 31.536 32.600 -0.088 0.000 1.356 387 M HN 0.223 nan 8.290 nan 0.000 0.406 388 A N -0.783 121.986 122.820 -0.085 0.000 1.858 388 A HA -0.208 4.072 4.320 -0.066 0.000 0.216 388 A C 2.033 179.600 177.584 -0.029 0.000 1.190 388 A CA 1.506 53.474 52.037 -0.115 0.000 0.617 388 A CB -1.293 17.573 19.000 -0.224 0.000 0.827 388 A HN 0.629 nan 8.150 nan 0.000 0.443 389 W N -0.459 120.819 121.300 -0.038 0.000 2.358 389 W HA -0.061 4.558 4.660 -0.069 0.000 0.303 389 W C 2.749 179.231 176.519 -0.062 0.000 1.208 389 W CA 1.146 58.436 57.345 -0.092 0.000 1.274 389 W CB -0.050 29.341 29.460 -0.116 0.000 1.138 389 W HN 0.403 nan 8.180 nan 0.000 0.515 390 A N 0.007 122.946 122.820 0.199 0.000 2.015 390 A HA -0.155 4.125 4.320 -0.066 0.000 0.219 390 A C 1.533 179.167 177.584 0.084 0.000 1.163 390 A CA 1.544 53.644 52.037 0.104 0.000 0.646 390 A CB -0.539 18.493 19.000 0.052 0.000 0.806 390 A HN 0.322 nan 8.150 nan 0.000 0.448 391 N N -0.462 118.307 118.700 0.116 0.000 2.205 391 N HA -0.018 4.683 4.740 -0.066 0.000 0.201 391 N C 1.438 177.017 175.510 0.116 0.000 1.128 391 N CA 0.884 54.011 53.050 0.128 0.000 0.867 391 N CB 0.326 38.913 38.487 0.166 0.000 0.996 391 N HN 0.589 nan 8.380 nan 0.000 0.503 392 S N -0.050 115.710 115.700 0.100 0.000 2.447 392 S HA 0.015 4.445 4.470 -0.066 0.000 0.233 392 S C 1.702 176.287 174.600 -0.026 0.000 1.006 392 S CA 1.171 59.354 58.200 -0.028 0.000 0.957 392 S CB -0.218 62.950 63.200 -0.054 0.000 0.773 392 S HN 0.382 nan 8.310 nan 0.000 0.507 393 G N 0.949 109.754 108.800 0.009 0.000 2.199 393 G HA2 -0.151 3.769 3.960 -0.066 0.000 0.254 393 G HA3 -0.151 3.769 3.960 -0.066 0.000 0.254 393 G C 0.287 175.240 174.900 0.089 0.000 0.982 393 G CA 0.073 45.177 45.100 0.007 0.000 0.632 393 G HN 1.417 nan 8.290 nan 0.000 0.529 394 A N 0.522 123.451 122.820 0.181 0.000 2.511 394 A HA 0.670 4.950 4.320 -0.066 0.000 0.242 394 A C 0.796 178.444 177.584 0.107 0.000 1.069 394 A CA 1.646 53.809 52.037 0.210 0.000 0.763 394 A CB 0.244 19.416 19.000 0.286 0.000 1.001 394 A HN 2.030 nan 8.150 nan 0.000 0.498 395 T N -0.288 114.315 114.554 0.082 0.000 2.900 395 T HA 0.770 5.080 4.350 -0.066 0.000 0.303 395 T C 0.328 175.044 174.700 0.027 0.000 1.142 395 T CA 0.543 62.665 62.100 0.037 0.000 1.007 395 T CB 1.234 70.121 68.868 0.032 0.000 1.156 395 T HN 2.675 nan 8.240 nan 0.000 0.490 396 G N 2.043 110.842 108.800 -0.001 0.000 2.488 396 G HA2 -0.155 3.765 3.960 -0.066 0.000 0.237 396 G HA3 -0.155 3.765 3.960 -0.066 0.000 0.237 396 G C -0.363 174.516 174.900 -0.036 0.000 1.209 396 G CA -0.163 44.931 45.100 -0.009 0.000 0.929 396 G HN 0.996 nan 8.290 nan 0.000 0.578 397 R N -0.529 119.949 120.500 -0.036 0.000 2.490 397 R HA 0.545 4.845 4.340 -0.066 0.000 0.280 397 R C -0.408 175.833 176.300 -0.097 0.000 1.077 397 R CA -0.275 55.767 56.100 -0.098 0.000 1.065 397 R CB 0.809 31.028 30.300 -0.135 0.000 1.003 397 R HN 0.541 nan 8.270 nan 0.000 0.470 398 V N 4.371 124.203 119.914 -0.136 0.000 2.487 398 V HA 0.232 4.313 4.120 -0.066 0.000 0.298 398 V C -0.942 175.098 176.094 -0.090 0.000 1.028 398 V CA -0.859 61.378 62.300 -0.105 0.000 0.860 398 V CB 1.515 33.205 31.823 -0.221 0.000 0.991 398 V HN 0.830 nan 8.190 nan 0.000 0.427 399 H N 4.412 123.540 119.070 0.098 0.000 2.604 399 H HA 0.501 5.020 4.556 -0.063 0.000 0.306 399 H C -0.854 174.587 175.328 0.189 0.000 1.075 399 H CA -0.094 56.101 56.048 0.245 0.000 1.357 399 H CB 0.628 30.602 29.762 0.354 0.000 1.426 399 H HN 0.530 nan 8.280 nan 0.000 0.470 400 F N 2.553 122.717 119.950 0.357 0.000 2.361 400 F HA 0.306 4.792 4.527 -0.067 0.000 0.364 400 F C -0.181 175.873 175.800 0.424 0.000 1.120 400 F CA -0.585 57.675 58.000 0.434 0.000 1.102 400 F CB 0.764 39.857 39.000 0.154 0.000 1.183 400 F HN 0.425 nan 8.300 nan 0.000 0.476 401 C N 4.699 124.349 119.300 0.584 0.000 2.293 401 C HA 0.773 5.193 4.460 -0.066 0.000 0.323 401 C C 0.070 175.146 174.990 0.143 0.000 1.240 401 C CA -0.986 58.295 59.018 0.439 0.000 1.497 401 C CB -0.151 27.921 27.740 0.553 0.000 2.171 401 C HN 0.670 nan 8.230 nan 0.000 0.465 402 V N -0.048 119.849 119.914 -0.028 0.000 3.141 402 V HA 0.701 4.781 4.120 -0.066 0.000 0.312 402 V C -0.702 175.066 176.094 -0.544 0.000 1.157 402 V CA -0.503 61.550 62.300 -0.412 0.000 1.041 402 V CB 1.683 33.430 31.823 -0.126 0.000 1.071 402 V HN 0.626 nan 8.190 nan 0.000 0.441 403 D N -0.146 119.796 120.400 -0.764 0.000 2.451 403 D HA 0.245 4.845 4.640 -0.066 0.000 0.259 403 D C 0.065 176.242 176.300 -0.204 0.000 1.201 403 D CA -0.410 53.315 54.000 -0.458 0.000 1.028 403 D CB 1.558 42.057 40.800 -0.502 0.000 1.095 403 D HN 0.778 nan 8.370 nan 0.000 0.539 404 E N 1.076 121.218 120.200 -0.096 0.000 2.053 404 E HA 0.063 4.373 4.350 -0.066 0.000 0.297 404 E C -0.547 175.999 176.600 -0.089 0.000 1.173 404 E CA 0.274 56.631 56.400 -0.072 0.000 1.219 404 E CB 0.143 29.824 29.700 -0.032 0.000 1.103 404 E HN 0.145 nan 8.360 nan 0.000 0.476 405 E N 1.026 121.150 120.200 -0.126 0.000 2.287 405 E HA 0.147 4.457 4.350 -0.066 0.000 0.274 405 E C 0.258 176.758 176.600 -0.166 0.000 0.896 405 E CA -0.384 55.932 56.400 -0.140 0.000 0.788 405 E CB 1.292 30.899 29.700 -0.156 0.000 1.244 405 E HN 0.232 nan 8.360 nan 0.000 0.408 406 R N 1.268 121.670 120.500 -0.163 0.000 2.091 406 R HA -0.183 4.117 4.340 -0.066 0.000 0.238 406 R C 1.835 177.886 176.300 -0.414 0.000 1.136 406 R CA 1.549 57.548 56.100 -0.169 0.000 0.959 406 R CB 0.154 30.398 30.300 -0.094 0.000 0.856 406 R HN 0.569 nan 8.270 nan 0.000 0.437 407 E N 1.209 121.136 120.200 -0.456 0.000 2.086 407 E HA -0.250 4.060 4.350 -0.066 0.000 0.200 407 E C 1.627 177.876 176.600 -0.585 0.000 1.012 407 E CA 1.725 57.721 56.400 -0.673 0.000 0.812 407 E CB 0.121 29.682 29.700 -0.232 0.000 0.743 407 E HN 0.413 nan 8.360 nan 0.000 0.453 408 E N -0.238 119.778 120.200 -0.307 0.000 2.107 408 E HA -0.181 4.129 4.350 -0.066 0.000 0.191 408 E C 2.285 178.833 176.600 -0.088 0.000 0.982 408 E CA 0.928 57.234 56.400 -0.157 0.000 0.809 408 E CB -0.026 29.560 29.700 -0.191 0.000 0.756 408 E HN 0.394 nan 8.360 nan 0.000 0.459 409 Q N -0.009 119.703 119.800 -0.147 0.000 2.123 409 Q HA -0.144 4.156 4.340 -0.066 0.000 0.199 409 Q C 2.052 178.056 176.000 0.006 0.000 0.966 409 Q CA 1.430 57.202 55.803 -0.053 0.000 0.845 409 Q CB -0.163 28.545 28.738 -0.050 0.000 0.907 409 Q HN 0.575 nan 8.270 nan 0.000 0.439 410 Y N -1.551 118.773 120.300 0.040 0.000 2.457 410 Y HA 0.096 4.608 4.550 -0.063 0.000 0.292 410 Y C 1.961 177.885 175.900 0.041 0.000 1.125 410 Y CA 0.647 58.769 58.100 0.036 0.000 1.254 410 Y CB -0.408 38.099 38.460 0.077 0.000 1.012 410 Y HN -0.150 nan 8.280 nan 0.000 0.555 411 T N 1.030 115.690 114.554 0.176 0.000 2.777 411 T HA -0.118 4.192 4.350 -0.066 0.000 0.266 411 T C 2.270 177.005 174.700 0.058 0.000 1.040 411 T CA 1.414 63.648 62.100 0.224 0.000 1.141 411 T CB -0.512 68.511 68.868 0.257 0.000 0.868 411 T HN 0.571 nan 8.240 nan 0.000 0.444 412 A N 1.543 124.348 122.820 -0.025 0.000 1.877 412 A HA 0.012 4.292 4.320 -0.066 0.000 0.216 412 A C 2.287 179.601 177.584 -0.451 0.000 1.186 412 A CA 1.245 53.070 52.037 -0.354 0.000 0.620 412 A CB -0.945 18.061 19.000 0.010 0.000 0.822 412 A HN 0.474 nan 8.150 nan 0.000 0.443 413 L N -2.090 118.998 121.223 -0.226 0.000 2.191 413 L HA -0.177 4.123 4.340 -0.066 0.000 0.212 413 L C 2.553 179.316 176.870 -0.178 0.000 1.103 413 L CA 1.324 56.023 54.840 -0.236 0.000 0.769 413 L CB -0.550 41.452 42.059 -0.095 0.000 0.908 413 L HN 0.569 nan 8.230 nan 0.000 0.438 414 Y N 0.130 120.299 120.300 -0.217 0.000 2.153 414 Y HA -0.230 4.279 4.550 -0.067 0.000 0.289 414 Y C 2.656 178.423 175.900 -0.221 0.000 1.127 414 Y CA 1.145 59.138 58.100 -0.178 0.000 1.131 414 Y CB -0.611 37.786 38.460 -0.104 0.000 0.995 414 Y HN 0.100 nan 8.280 nan 0.000 0.505 415 C N 0.209 119.341 119.300 -0.281 0.000 2.422 415 C HA -0.198 4.222 4.460 -0.066 0.000 0.279 415 C C 2.886 177.643 174.990 -0.388 0.000 1.305 415 C CA 1.359 60.226 59.018 -0.252 0.000 1.757 415 C CB -1.317 26.262 27.740 -0.269 0.000 1.962 415 C HN 0.657 nan 8.230 nan 0.000 0.499 416 M N 0.146 119.238 119.600 -0.848 0.000 2.200 416 M HA -0.181 4.259 4.480 -0.066 0.000 0.265 416 M C 2.427 178.357 176.300 -0.617 0.000 1.066 416 M CA 1.495 56.118 55.300 -1.129 0.000 1.127 416 M CB -0.327 31.439 32.600 -1.391 0.000 1.379 416 M HN 0.453 nan 8.290 nan 0.000 0.420 417 Q N -0.099 119.436 119.800 -0.443 0.000 2.045 417 Q HA -0.230 4.071 4.340 -0.066 0.000 0.206 417 Q C 2.071 177.890 176.000 -0.302 0.000 0.991 417 Q CA 2.172 57.788 55.803 -0.312 0.000 0.851 417 Q CB -0.393 28.202 28.738 -0.239 0.000 0.911 417 Q HN 0.677 nan 8.270 nan 0.000 0.418 418 A N 0.927 123.556 122.820 -0.317 0.000 1.908 418 A HA -0.180 4.100 4.320 -0.066 0.000 0.218 418 A C 2.291 179.738 177.584 -0.228 0.000 1.181 418 A CA 1.754 53.669 52.037 -0.204 0.000 0.627 418 A CB -0.957 17.982 19.000 -0.101 0.000 0.818 418 A HN 0.442 nan 8.150 nan 0.000 0.445 419 A N -0.087 122.426 122.820 -0.511 0.000 1.851 419 A HA -0.229 4.051 4.320 -0.066 0.000 0.216 419 A C 1.926 179.234 177.584 -0.460 0.000 1.195 419 A CA 1.785 53.302 52.037 -0.867 0.000 0.622 419 A CB -0.721 17.580 19.000 -1.165 0.000 0.831 419 A HN 0.632 nan 8.150 nan 0.000 0.444 420 E N -0.397 119.574 120.200 -0.381 0.000 2.204 420 E HA -0.072 4.238 4.350 -0.066 0.000 0.195 420 E C 2.103 178.591 176.600 -0.188 0.000 0.990 420 E CA 0.735 56.979 56.400 -0.259 0.000 0.821 420 E CB -0.276 29.279 29.700 -0.243 0.000 0.750 420 E HN 0.624 nan 8.360 nan 0.000 0.477 421 A N 1.122 123.833 122.820 -0.181 0.000 2.121 421 A HA -0.094 4.187 4.320 -0.066 0.000 0.218 421 A C 2.138 179.662 177.584 -0.101 0.000 1.154 421 A CA 1.202 53.162 52.037 -0.128 0.000 0.679 421 A CB -0.234 18.692 19.000 -0.123 0.000 0.795 421 A HN 0.218 nan 8.150 nan 0.000 0.458 422 V N -5.213 114.637 119.914 -0.107 0.000 3.214 422 V HA 0.630 4.710 4.120 -0.066 0.000 0.330 422 V C 1.075 177.127 176.094 -0.070 0.000 1.403 422 V CA 0.553 62.813 62.300 -0.067 0.000 1.143 422 V CB -0.610 31.198 31.823 -0.025 0.000 1.098 422 V HN 1.205 nan 8.190 nan 0.000 0.463 423 G N 0.537 109.281 108.800 -0.094 0.000 2.259 423 G HA2 -0.193 3.727 3.960 -0.066 0.000 0.217 423 G HA3 -0.193 3.727 3.960 -0.066 0.000 0.217 423 G C 0.031 174.869 174.900 -0.102 0.000 1.001 423 G CA 0.008 45.060 45.100 -0.082 0.000 0.627 423 G HN 0.468 nan 8.290 nan 0.000 0.501 424 L N 1.100 122.236 121.223 -0.146 0.000 2.473 424 L HA 0.476 4.776 4.340 -0.066 0.000 0.268 424 L C 0.681 177.445 176.870 -0.176 0.000 1.215 424 L CA -0.024 54.711 54.840 -0.175 0.000 0.823 424 L CB 0.952 42.837 42.059 -0.289 0.000 1.099 424 L HN 0.358 nan 8.230 nan 0.000 0.483 425 E N 0.777 120.889 120.200 -0.147 0.000 2.145 425 E HA 0.449 4.759 4.350 -0.066 0.000 0.270 425 E C -0.621 175.902 176.600 -0.128 0.000 0.906 425 E CA -0.539 55.782 56.400 -0.131 0.000 0.761 425 E CB 1.698 31.339 29.700 -0.098 0.000 1.116 425 E HN 0.705 nan 8.360 nan 0.000 0.408 426 G N 3.371 112.090 108.800 -0.136 0.000 2.417 426 G HA2 0.462 4.383 3.960 -0.066 0.000 0.334 426 G HA3 0.462 4.383 3.960 -0.066 0.000 0.334 426 G C -1.124 173.732 174.900 -0.074 0.000 1.150 426 G CA -0.548 44.504 45.100 -0.080 0.000 0.923 426 G HN 0.430 nan 8.290 nan 0.000 0.485 427 K N 1.262 121.680 120.400 0.029 0.000 2.656 427 K HA 0.291 4.571 4.320 -0.066 0.000 0.253 427 K C -1.373 175.316 176.600 0.149 0.000 1.002 427 K CA -0.772 55.532 56.287 0.027 0.000 0.880 427 K CB 1.694 34.186 32.500 -0.012 0.000 1.232 427 K HN 0.387 nan 8.250 nan 0.000 0.456 428 L N 4.879 126.143 121.223 0.068 0.000 2.410 428 L HA 0.329 4.629 4.340 -0.066 0.000 0.273 428 L C -1.304 175.632 176.870 0.111 0.000 1.144 428 L CA 0.362 55.267 54.840 0.108 0.000 0.863 428 L CB 0.431 42.495 42.059 0.009 0.000 1.140 428 L HN 0.704 nan 8.230 nan 0.000 0.463 429 C N 6.526 125.935 119.300 0.181 0.000 2.346 429 C HA 0.509 4.930 4.460 -0.066 0.000 0.326 429 C C 0.046 175.099 174.990 0.106 0.000 1.224 429 C CA -1.147 57.941 59.018 0.116 0.000 1.408 429 C CB -0.002 27.867 27.740 0.215 0.000 2.089 429 C HN 0.649 nan 8.230 nan 0.000 0.456 430 I N 4.765 125.341 120.570 0.010 0.000 2.330 430 I HA 0.374 4.505 4.170 -0.066 0.000 0.289 430 I C 0.204 176.269 176.117 -0.086 0.000 1.001 430 I CA -0.070 61.213 61.300 -0.028 0.000 1.193 430 I CB 0.460 38.437 38.000 -0.038 0.000 1.345 430 I HN 0.735 nan 8.210 nan 0.000 0.461 431 L N 5.082 126.203 121.223 -0.169 0.000 7.194 431 L HA -0.333 3.967 4.340 -0.066 0.000 0.162 431 L C -0.246 176.310 176.870 -0.523 0.000 1.215 431 L CA 1.014 55.500 54.840 -0.591 0.000 1.466 431 L CB -0.699 41.214 42.059 -0.243 0.000 2.669 431 L HN 0.535 nan 8.230 nan 0.000 1.094 432 F N -1.178 118.896 119.950 0.206 0.000 2.791 432 F HA 0.208 4.697 4.527 -0.065 0.000 0.308 432 F C 1.268 177.151 175.800 0.139 0.000 1.138 432 F CA -0.300 57.856 58.000 0.260 0.000 1.294 432 F CB -0.096 39.011 39.000 0.179 0.000 0.975 432 F HN 0.291 nan 8.300 nan 0.000 0.512 433 D N 0.801 121.267 120.400 0.110 0.000 2.347 433 D HA -0.100 4.500 4.640 -0.066 0.000 0.213 433 D C 2.044 178.299 176.300 -0.074 0.000 0.985 433 D CA 0.706 54.730 54.000 0.040 0.000 0.879 433 D CB 0.328 41.138 40.800 0.017 0.000 0.919 433 D HN 0.267 nan 8.370 nan 0.000 0.526 434 E N -0.829 119.208 120.200 -0.272 0.000 2.347 434 E HA -0.035 4.275 4.350 -0.066 0.000 0.196 434 E C -0.368 175.902 176.600 -0.549 0.000 1.008 434 E CA 0.407 56.502 56.400 -0.507 0.000 0.852 434 E CB -0.007 29.204 29.700 -0.816 0.000 0.783 434 E HN 0.063 nan 8.360 nan 0.000 0.505 435 F N 0.186 120.155 119.950 0.032 0.000 2.480 435 F HA 0.597 5.078 4.527 -0.075 0.000 0.329 435 F C 0.446 176.204 175.800 -0.070 0.000 1.091 435 F CA -1.006 56.973 58.000 -0.035 0.000 0.972 435 F CB 1.313 40.269 39.000 -0.072 0.000 1.150 435 F HN -0.353 nan 8.300 nan 0.000 0.467 436 R N 1.218 121.776 120.500 0.097 0.000 2.795 436 R HA 0.459 4.759 4.340 -0.066 0.000 0.275 436 R C -1.489 174.773 176.300 -0.065 0.000 0.981 436 R CA -1.149 54.964 56.100 0.021 0.000 0.917 436 R CB 1.798 32.151 30.300 0.087 0.000 1.202 436 R HN 0.459 nan 8.270 nan 0.000 0.469 437 F N 1.829 121.842 119.950 0.107 0.000 2.443 437 F HA 0.057 4.532 4.527 -0.086 0.000 0.353 437 F C 1.567 177.395 175.800 0.046 0.000 1.101 437 F CA -0.066 57.972 58.000 0.065 0.000 1.226 437 F CB 0.448 39.464 39.000 0.028 0.000 1.140 437 F HN 0.474 nan 8.300 nan 0.000 0.557 438 D N 0.855 121.384 120.400 0.214 0.000 2.440 438 D HA 0.056 4.656 4.640 -0.066 0.000 0.269 438 D C 0.385 176.730 176.300 0.075 0.000 1.249 438 D CA -0.355 53.725 54.000 0.133 0.000 1.055 438 D CB 0.262 41.139 40.800 0.129 0.000 1.104 438 D HN 0.440 nan 8.370 nan 0.000 0.561 439 D N -1.305 119.116 120.400 0.036 0.000 2.224 439 D HA -0.067 4.534 4.640 -0.066 0.000 0.205 439 D C 0.924 177.183 176.300 -0.068 0.000 0.965 439 D CA 0.665 54.658 54.000 -0.012 0.000 0.852 439 D CB -0.214 40.584 40.800 -0.003 0.000 0.947 439 D HN 0.284 nan 8.370 nan 0.000 0.494 440 N N -0.143 118.507 118.700 -0.083 0.000 2.336 440 N HA 0.117 4.817 4.740 -0.066 0.000 0.189 440 N C 1.121 176.391 175.510 -0.401 0.000 1.113 440 N CA 0.796 53.727 53.050 -0.198 0.000 0.858 440 N CB 1.136 39.546 38.487 -0.128 0.000 0.970 440 N HN 0.255 nan 8.380 nan 0.000 0.471 441 G N 0.622 109.260 108.800 -0.269 0.000 2.131 441 G HA2 -0.214 3.706 3.960 -0.066 0.000 0.223 441 G HA3 -0.214 3.706 3.960 -0.066 0.000 0.223 441 G C -0.452 174.403 174.900 -0.075 0.000 0.990 441 G CA -0.253 44.722 45.100 -0.208 0.000 0.671 441 G HN 0.519 nan 8.290 nan 0.000 0.521 442 H N -1.020 118.143 119.070 0.156 0.000 2.472 442 H HA 0.546 5.062 4.556 -0.067 0.000 0.335 442 H C 0.241 175.633 175.328 0.108 0.000 1.136 442 H CA -0.924 55.201 56.048 0.129 0.000 1.264 442 H CB 1.955 31.762 29.762 0.076 0.000 1.486 442 H HN 0.098 nan 8.280 nan 0.000 0.517 443 V N 4.390 124.401 119.914 0.161 0.000 2.427 443 V HA 0.134 4.214 4.120 -0.066 0.000 0.268 443 V C 0.272 176.390 176.094 0.040 0.000 1.046 443 V CA -0.186 62.096 62.300 -0.030 0.000 0.970 443 V CB 0.204 31.914 31.823 -0.189 0.000 1.001 443 V HN 0.536 nan 8.190 nan 0.000 0.476 444 V N 2.207 122.174 119.914 0.088 0.000 3.113 444 V HA 0.880 4.960 4.120 -0.066 0.000 0.316 444 V C -0.423 175.800 176.094 0.214 0.000 1.125 444 V CA -0.878 61.507 62.300 0.142 0.000 1.026 444 V CB 2.200 34.100 31.823 0.129 0.000 1.080 444 V HN 0.767 nan 8.190 nan 0.000 0.444 445 D N 0.209 120.736 120.400 0.211 0.000 2.564 445 D HA 0.378 4.978 4.640 -0.066 0.000 0.273 445 D C 1.419 177.761 176.300 0.072 0.000 1.192 445 D CA 0.161 54.252 54.000 0.151 0.000 1.080 445 D CB 0.689 41.631 40.800 0.236 0.000 1.160 445 D HN 0.746 nan 8.370 nan 0.000 0.607 446 S N -0.990 114.716 115.700 0.011 0.000 2.402 446 S HA -0.224 4.206 4.470 -0.066 0.000 0.233 446 S C 0.959 175.577 174.600 0.031 0.000 1.030 446 S CA 1.308 59.513 58.200 0.008 0.000 1.003 446 S CB -0.586 62.602 63.200 -0.019 0.000 0.813 446 S HN 0.474 nan 8.310 nan 0.000 0.477 447 D N 1.169 121.598 120.400 0.048 0.000 2.355 447 D HA 0.245 4.845 4.640 -0.066 0.000 0.218 447 D C 1.570 177.905 176.300 0.058 0.000 1.004 447 D CA 0.879 54.907 54.000 0.046 0.000 0.880 447 D CB -0.185 40.642 40.800 0.043 0.000 0.911 447 D HN 0.647 nan 8.370 nan 0.000 0.528 448 G N 0.254 109.100 108.800 0.075 0.000 2.176 448 G HA2 -0.290 3.630 3.960 -0.066 0.000 0.253 448 G HA3 -0.290 3.630 3.960 -0.066 0.000 0.253 448 G C 0.453 175.410 174.900 0.095 0.000 0.979 448 G CA 0.267 45.416 45.100 0.081 0.000 0.641 448 G HN 0.295 nan 8.290 nan 0.000 0.530 449 V N 1.350 121.333 119.914 0.115 0.000 2.637 449 V HA 0.339 4.419 4.120 -0.066 0.000 0.296 449 V C 1.270 177.460 176.094 0.159 0.000 1.046 449 V CA -0.045 62.332 62.300 0.129 0.000 1.066 449 V CB 1.354 33.262 31.823 0.143 0.000 0.968 449 V HN 0.510 nan 8.190 nan 0.000 0.483 450 R N 3.290 123.865 120.500 0.125 0.000 2.390 450 R HA 0.395 4.695 4.340 -0.066 0.000 0.291 450 R C -0.731 175.649 176.300 0.133 0.000 1.070 450 R CA -0.568 55.596 56.100 0.107 0.000 1.014 450 R CB 1.117 31.447 30.300 0.049 0.000 1.007 450 R HN 0.574 nan 8.270 nan 0.000 0.466 451 V N 6.044 126.013 119.914 0.092 0.000 2.617 451 V HA -0.038 4.042 4.120 -0.066 0.000 0.304 451 V C 1.202 177.345 176.094 0.081 0.000 1.040 451 V CA 0.882 63.231 62.300 0.083 0.000 1.149 451 V CB 1.008 32.744 31.823 -0.146 0.000 0.914 451 V HN 0.918 nan 8.190 nan 0.000 0.487 452 R N 2.370 122.952 120.500 0.137 0.000 2.320 452 R HA 0.284 4.584 4.340 -0.066 0.000 0.193 452 R C -0.179 176.165 176.300 0.074 0.000 0.885 452 R CA -0.085 56.068 56.100 0.088 0.000 1.085 452 R CB 0.452 30.813 30.300 0.101 0.000 1.253 452 R HN 0.635 nan 8.270 nan 0.000 0.636 453 N N 0.810 119.588 118.700 0.130 0.000 2.430 453 N HA 0.271 4.971 4.740 -0.066 0.000 0.290 453 N C -1.543 174.073 175.510 0.176 0.000 1.063 453 N CA -0.276 52.875 53.050 0.168 0.000 0.883 453 N CB 3.253 41.882 38.487 0.235 0.000 1.465 453 N HN -0.189 nan 8.380 nan 0.000 0.493 454 V N 2.483 122.460 119.914 0.105 0.000 2.376 454 V HA 0.329 4.409 4.120 -0.066 0.000 0.287 454 V C -0.608 175.677 176.094 0.319 0.000 1.015 454 V CA -0.871 61.523 62.300 0.156 0.000 0.834 454 V CB 1.625 33.470 31.823 0.036 0.000 1.001 454 V HN 0.639 nan 8.190 nan 0.000 0.428 455 W N 7.043 128.373 121.300 0.051 0.000 2.376 455 W HA 0.688 5.309 4.660 -0.066 0.000 0.322 455 W C -0.193 176.394 176.519 0.112 0.000 1.160 455 W CA -0.277 57.116 57.345 0.080 0.000 1.218 455 W CB 1.142 30.428 29.460 -0.291 0.000 1.205 455 W HN 0.586 nan 8.180 nan 0.000 0.559 456 K N 1.126 121.202 120.400 -0.539 0.000 2.587 456 K HA 0.361 4.641 4.320 -0.066 0.000 0.276 456 K C -0.042 176.063 176.600 -0.826 0.000 0.956 456 K CA -0.394 55.646 56.287 -0.412 0.000 0.857 456 K CB 1.324 33.807 32.500 -0.027 0.000 1.431 456 K HN 0.287 nan 8.250 nan 0.000 0.420 457 T N -3.203 111.017 114.554 -0.556 0.000 3.035 457 T HA 0.094 4.404 4.350 -0.066 0.000 0.259 457 T C 0.199 174.718 174.700 -0.302 0.000 1.078 457 T CA -0.199 61.644 62.100 -0.428 0.000 1.132 457 T CB -0.478 68.204 68.868 -0.310 0.000 0.900 457 T HN 0.484 nan 8.240 nan 0.000 0.480 458 W N 1.761 122.951 121.300 -0.183 0.000 2.477 458 W HA 0.247 4.891 4.660 -0.026 0.000 0.339 458 W C 0.713 177.048 176.519 -0.307 0.000 1.195 458 W CA -0.792 56.442 57.345 -0.185 0.000 1.324 458 W CB 0.017 29.383 29.460 -0.156 0.000 1.170 458 W HN 0.123 nan 8.180 nan 0.000 0.570 459 M N 2.470 122.103 119.600 0.054 0.000 2.367 459 M HA 0.119 4.559 4.480 -0.066 0.000 0.339 459 M C 0.426 176.627 176.300 -0.164 0.000 1.177 459 M CA -0.539 54.712 55.300 -0.082 0.000 1.068 459 M CB 1.096 33.702 32.600 0.010 0.000 1.602 459 M HN 0.638 nan 8.290 nan 0.000 0.457 460 W N 0.643 121.896 121.300 -0.080 0.000 2.363 460 W HA -0.156 4.467 4.660 -0.062 0.000 0.296 460 W C 1.802 178.231 176.519 -0.150 0.000 1.212 460 W CA 0.970 58.225 57.345 -0.149 0.000 1.260 460 W CB -0.093 29.253 29.460 -0.189 0.000 1.131 460 W HN 0.670 nan 8.180 nan 0.000 0.530 461 E N -0.197 120.067 120.200 0.106 0.000 2.110 461 E HA -0.169 4.141 4.350 -0.066 0.000 0.193 461 E C 2.137 178.745 176.600 0.014 0.000 0.988 461 E CA 1.803 58.225 56.400 0.036 0.000 0.804 461 E CB -0.514 29.208 29.700 0.037 0.000 0.745 461 E HN 0.042 nan 8.360 nan 0.000 0.458 462 S N 0.228 115.935 115.700 0.012 0.000 2.383 462 S HA -0.126 4.304 4.470 -0.066 0.000 0.227 462 S C 2.046 176.611 174.600 -0.058 0.000 1.026 462 S CA 0.840 59.040 58.200 0.000 0.000 0.981 462 S CB -0.258 62.970 63.200 0.047 0.000 0.818 462 S HN 0.420 nan 8.310 nan 0.000 0.472 463 A N 1.852 124.610 122.820 -0.104 0.000 1.877 463 A HA -0.058 4.222 4.320 -0.066 0.000 0.216 463 A C 2.057 179.604 177.584 -0.061 0.000 1.186 463 A CA 1.275 53.231 52.037 -0.135 0.000 0.620 463 A CB -0.805 18.082 19.000 -0.188 0.000 0.822 463 A HN 0.476 nan 8.150 nan 0.000 0.443 464 I N -0.532 119.979 120.570 -0.097 0.000 2.208 464 I HA -0.257 3.873 4.170 -0.066 0.000 0.245 464 I C 2.612 178.766 176.117 0.061 0.000 1.097 464 I CA 1.773 62.962 61.300 -0.186 0.000 1.363 464 I CB -0.799 37.017 38.000 -0.308 0.000 1.051 464 I HN 0.264 nan 8.210 nan 0.000 0.413 465 T N -0.169 114.431 114.554 0.077 0.000 2.652 465 T HA -0.266 4.044 4.350 -0.066 0.000 0.267 465 T C 1.583 176.352 174.700 0.115 0.000 1.039 465 T CA 2.141 64.317 62.100 0.126 0.000 1.153 465 T CB -0.357 68.547 68.868 0.061 0.000 0.863 465 T HN 0.391 nan 8.240 nan 0.000 0.428 466 D N -0.723 119.694 120.400 0.029 0.000 2.219 466 D HA -0.075 4.525 4.640 -0.066 0.000 0.205 466 D C 1.701 177.998 176.300 -0.004 0.000 0.970 466 D CA 0.513 54.495 54.000 -0.030 0.000 0.851 466 D CB -0.105 40.612 40.800 -0.138 0.000 0.943 466 D HN 0.518 nan 8.370 nan 0.000 0.488 467 Y N -0.517 119.728 120.300 -0.091 0.000 2.114 467 Y HA -0.291 4.221 4.550 -0.063 0.000 0.284 467 Y C 1.559 177.412 175.900 -0.078 0.000 1.143 467 Y CA 1.583 59.624 58.100 -0.098 0.000 1.135 467 Y CB -0.301 38.107 38.460 -0.087 0.000 0.980 467 Y HN 0.009 nan 8.280 nan 0.000 0.499 468 Y N -0.058 120.423 120.300 0.302 0.000 2.224 468 Y HA -0.167 4.338 4.550 -0.074 0.000 0.289 468 Y C 2.599 178.504 175.900 0.010 0.000 1.146 468 Y CA 1.054 59.261 58.100 0.178 0.000 1.182 468 Y CB -1.056 37.512 38.460 0.180 0.000 0.983 468 Y HN 0.294 nan 8.280 nan 0.000 0.524 469 A N -0.249 122.647 122.820 0.126 0.000 1.898 469 A HA -0.058 4.223 4.320 -0.066 0.000 0.216 469 A C 2.459 179.997 177.584 -0.076 0.000 1.181 469 A CA 1.598 53.644 52.037 0.016 0.000 0.620 469 A CB -1.177 17.820 19.000 -0.005 0.000 0.819 469 A HN 0.360 nan 8.150 nan 0.000 0.442 470 A N -0.411 122.323 122.820 -0.144 0.000 1.972 470 A HA -0.173 4.107 4.320 -0.066 0.000 0.219 470 A C 2.226 179.635 177.584 -0.292 0.000 1.169 470 A CA 1.615 53.494 52.037 -0.264 0.000 0.635 470 A CB -0.530 18.272 19.000 -0.331 0.000 0.810 470 A HN 0.529 nan 8.150 nan 0.000 0.446 471 R N -0.260 120.091 120.500 -0.249 0.000 2.091 471 R HA -0.177 4.123 4.340 -0.066 0.000 0.238 471 R C 2.047 178.274 176.300 -0.121 0.000 1.136 471 R CA 1.872 57.856 56.100 -0.194 0.000 0.959 471 R CB -0.234 29.999 30.300 -0.113 0.000 0.856 471 R HN 0.709 nan 8.270 nan 0.000 0.437 472 E N -0.122 120.028 120.200 -0.084 0.000 2.028 472 E HA -0.211 4.099 4.350 -0.066 0.000 0.190 472 E C 1.882 178.423 176.600 -0.098 0.000 0.984 472 E CA 1.056 57.417 56.400 -0.065 0.000 0.800 472 E CB -0.048 29.630 29.700 -0.037 0.000 0.758 472 E HN 0.403 nan 8.360 nan 0.000 0.448 473 E N 0.379 120.500 120.200 -0.132 0.000 2.209 473 E HA -0.192 4.118 4.350 -0.066 0.000 0.196 473 E C 1.813 178.295 176.600 -0.196 0.000 0.993 473 E CA 1.070 57.379 56.400 -0.150 0.000 0.819 473 E CB 0.218 29.817 29.700 -0.169 0.000 0.745 473 E HN 0.071 nan 8.360 nan 0.000 0.477 474 R N -1.480 118.858 120.500 -0.268 0.000 2.257 474 R HA 0.277 4.577 4.340 -0.066 0.000 0.195 474 R C 0.375 176.595 176.300 -0.134 0.000 0.921 474 R CA 0.390 56.292 56.100 -0.330 0.000 1.069 474 R CB 1.344 31.171 30.300 -0.788 0.000 1.115 474 R HN 0.139 nan 8.270 nan 0.000 0.571 475 G N 1.290 110.028 108.800 -0.103 0.000 2.663 475 G HA2 -0.185 3.735 3.960 -0.066 0.000 0.686 475 G HA3 -0.185 3.735 3.960 -0.066 0.000 0.686 475 G C -0.203 174.701 174.900 0.007 0.000 1.246 475 G CA -0.545 44.539 45.100 -0.026 0.000 0.795 475 G HN 0.223 nan 8.290 nan 0.000 0.627 476 E N 0.294 120.499 120.200 0.009 0.000 2.347 476 E HA -0.086 4.224 4.350 -0.066 0.000 0.196 476 E C 1.594 178.221 176.600 0.044 0.000 1.008 476 E CA 0.866 57.275 56.400 0.016 0.000 0.852 476 E CB -0.005 29.698 29.700 0.006 0.000 0.783 476 E HN 0.556 nan 8.360 nan 0.000 0.505 477 N N 0.172 118.905 118.700 0.054 0.000 2.451 477 N HA -0.040 4.660 4.740 -0.066 0.000 0.264 477 N C -1.060 174.493 175.510 0.072 0.000 1.167 477 N CA -0.255 52.819 53.050 0.039 0.000 0.898 477 N CB -0.377 38.117 38.487 0.012 0.000 1.176 477 N HN 0.116 nan 8.380 nan 0.000 0.507 478 W N 2.261 123.504 121.300 -0.096 0.000 2.314 478 W HA 0.394 5.048 4.660 -0.009 0.000 0.310 478 W C -0.606 175.829 176.519 -0.140 0.000 1.075 478 W CA -0.737 56.538 57.345 -0.116 0.000 1.253 478 W CB 0.784 30.170 29.460 -0.125 0.000 1.238 478 W HN -0.149 nan 8.180 nan 0.000 0.440 479 K N 7.255 127.207 120.400 -0.747 0.000 2.118 479 K HA 0.384 4.664 4.320 -0.066 0.000 0.267 479 K C -2.265 173.295 176.600 -1.733 0.000 0.991 479 K CA -1.652 54.086 56.287 -0.915 0.000 0.916 479 K CB 0.761 32.940 32.500 -0.535 0.000 1.041 479 K HN 0.213 nan 8.250 nan 0.000 0.455 480 P HA 0.073 nan 4.420 nan 0.000 0.286 480 P C -1.113 175.625 177.300 -0.937 0.000 1.269 480 P CA -0.529 61.554 63.100 -1.695 0.000 0.787 480 P CB 1.296 32.038 31.700 -1.596 0.000 0.920 481 S N 2.497 117.793 115.700 -0.673 0.000 2.600 481 S HA 0.571 5.001 4.470 -0.066 0.000 0.300 481 S C -2.095 172.467 174.600 -0.064 0.000 1.087 481 S CA -1.890 56.137 58.200 -0.290 0.000 0.965 481 S CB 1.402 64.480 63.200 -0.204 0.000 1.089 481 S HN 0.062 nan 8.310 nan 0.000 0.496 482 P HA -0.153 nan 4.420 nan 0.000 0.217 482 P C 0.923 178.324 177.300 0.169 0.000 1.148 482 P CA 1.446 64.639 63.100 0.156 0.000 0.834 482 P CB 0.003 31.757 31.700 0.091 0.000 0.783 483 K N -0.875 119.591 120.400 0.110 0.000 2.097 483 K HA -0.068 4.212 4.320 -0.066 0.000 0.206 483 K C 0.567 177.272 176.600 0.174 0.000 1.049 483 K CA 0.723 57.079 56.287 0.114 0.000 0.933 483 K CB -0.482 32.063 32.500 0.075 0.000 0.717 483 K HN 0.297 nan 8.250 nan 0.000 0.442 484 D N 1.987 122.528 120.400 0.235 0.000 2.414 484 D HA 0.029 4.629 4.640 -0.066 0.000 0.242 484 D C -0.148 176.419 176.300 0.445 0.000 1.129 484 D CA 0.386 54.587 54.000 0.335 0.000 0.885 484 D CB 0.813 41.857 40.800 0.407 0.000 1.198 484 D HN -0.016 nan 8.370 nan 0.000 0.437 485 K N 0.767 121.359 120.400 0.320 0.000 2.298 485 K HA 0.250 4.530 4.320 -0.066 0.000 0.280 485 K C -0.282 176.490 176.600 0.286 0.000 1.032 485 K CA -0.647 55.788 56.287 0.247 0.000 0.958 485 K CB 1.225 33.811 32.500 0.144 0.000 0.978 485 K HN 0.152 nan 8.250 nan 0.000 0.472 486 V N 3.941 123.907 119.914 0.087 0.000 2.614 486 V HA 0.131 4.211 4.120 -0.066 0.000 0.291 486 V C 0.609 176.606 176.094 -0.162 0.000 1.049 486 V CA -0.026 62.197 62.300 -0.128 0.000 1.038 486 V CB 0.600 32.262 31.823 -0.268 0.000 0.980 486 V HN 0.703 nan 8.190 nan 0.000 0.481 487 R N 2.084 122.390 120.500 -0.322 0.000 2.902 487 R HA 0.424 4.724 4.340 -0.066 0.000 0.258 487 R C 0.821 176.484 176.300 -1.061 0.000 1.071 487 R CA -1.039 54.656 56.100 -0.675 0.000 1.024 487 R CB 0.923 30.991 30.300 -0.388 0.000 1.184 487 R HN 0.533 nan 8.270 nan 0.000 0.492 488 L N 1.636 122.008 121.223 -1.419 0.000 2.043 488 L HA -0.226 4.074 4.340 -0.066 0.000 0.212 488 L C 2.133 178.670 176.870 -0.556 0.000 1.075 488 L CA 1.961 56.130 54.840 -1.120 0.000 0.752 488 L CB -0.530 41.002 42.059 -0.877 0.000 0.891 488 L HN 0.916 nan 8.230 nan 0.000 0.432 489 C N -2.430 116.648 119.300 -0.370 0.000 2.481 489 C HA 0.069 4.490 4.460 -0.066 0.000 0.275 489 C C 1.978 176.942 174.990 -0.042 0.000 1.419 489 C CA 0.112 59.051 59.018 -0.132 0.000 1.773 489 C CB -1.238 26.492 27.740 -0.018 0.000 1.862 489 C HN 0.531 nan 8.230 nan 0.000 0.530 490 D N 0.922 121.258 120.400 -0.107 0.000 2.249 490 D HA 0.002 4.602 4.640 -0.066 0.000 0.205 490 D C 1.925 178.188 176.300 -0.062 0.000 0.962 490 D CA 0.667 54.678 54.000 0.018 0.000 0.860 490 D CB -0.160 40.690 40.800 0.084 0.000 0.955 490 D HN 0.491 nan 8.370 nan 0.000 0.505 491 L N -0.137 120.967 121.223 -0.199 0.000 2.162 491 L HA 0.020 4.321 4.340 -0.066 0.000 0.205 491 L C 1.616 178.509 176.870 0.038 0.000 1.086 491 L CA 1.241 55.968 54.840 -0.187 0.000 0.778 491 L CB 0.041 41.940 42.059 -0.267 0.000 0.928 491 L HN -0.112 nan 8.230 nan 0.000 0.446 492 L N -1.580 119.608 121.223 -0.059 0.000 2.609 492 L HA 0.241 4.541 4.340 -0.066 0.000 0.230 492 L C 0.664 177.507 176.870 -0.045 0.000 1.087 492 L CA 0.634 55.362 54.840 -0.187 0.000 0.874 492 L CB 0.249 41.953 42.059 -0.592 0.000 1.114 492 L HN 0.024 nan 8.230 nan 0.000 0.488 493 L N -0.672 120.597 121.223 0.076 0.000 3.193 493 L HA 0.435 4.735 4.340 -0.066 0.000 0.305 493 L C 0.648 177.668 176.870 0.251 0.000 1.299 493 L CA -0.430 54.513 54.840 0.172 0.000 0.904 493 L CB 0.388 42.584 42.059 0.229 0.000 1.331 493 L HN 0.115 nan 8.230 nan 0.000 0.588 494 G N -1.091 107.860 108.800 0.252 0.000 2.543 494 G HA2 0.143 4.064 3.960 -0.066 0.000 0.290 494 G HA3 0.143 4.064 3.960 -0.066 0.000 0.290 494 G C 0.180 175.291 174.900 0.352 0.000 1.310 494 G CA -0.224 45.048 45.100 0.286 0.000 1.025 494 G HN 0.098 nan 8.290 nan 0.000 0.502 495 D N -0.887 119.690 120.400 0.295 0.000 2.218 495 D HA -0.042 4.559 4.640 -0.066 0.000 0.204 495 D C 0.464 176.910 176.300 0.243 0.000 0.976 495 D CA 0.814 54.959 54.000 0.242 0.000 0.853 495 D CB 0.174 41.046 40.800 0.119 0.000 0.939 495 D HN 0.298 nan 8.370 nan 0.000 0.481 496 D N -0.266 120.309 120.400 0.292 0.000 2.441 496 D HA -0.008 4.592 4.640 -0.066 0.000 0.221 496 D C 0.119 176.640 176.300 0.369 0.000 1.156 496 D CA -0.508 53.630 54.000 0.229 0.000 0.896 496 D CB 0.055 40.952 40.800 0.161 0.000 1.028 496 D HN -0.015 nan 8.370 nan 0.000 0.509 497 W N 2.251 123.515 121.300 -0.060 0.000 3.077 497 W HA 0.131 4.750 4.660 -0.069 0.000 0.245 497 W C 1.293 177.768 176.519 -0.072 0.000 1.316 497 W CA -0.176 57.104 57.345 -0.107 0.000 1.537 497 W CB -0.234 28.936 29.460 -0.483 0.000 1.131 497 W HN 0.539 nan 8.180 nan 0.000 0.695 498 E N -0.190 120.064 120.200 0.090 0.000 2.472 498 E HA 0.080 4.391 4.350 -0.066 0.000 0.196 498 E C 0.471 177.144 176.600 0.121 0.000 1.033 498 E CA -0.170 56.157 56.400 -0.121 0.000 0.886 498 E CB 0.209 29.809 29.700 -0.167 0.000 0.944 498 E HN 0.066 nan 8.360 nan 0.000 0.492 499 I N 2.444 123.076 120.570 0.104 0.000 2.821 499 I HA -0.130 4.000 4.170 -0.066 0.000 0.294 499 I C 0.227 176.269 176.117 -0.125 0.000 1.210 499 I CA 0.346 61.601 61.300 -0.074 0.000 1.430 499 I CB 0.313 38.120 38.000 -0.323 0.000 1.356 499 I HN -0.014 nan 8.210 nan 0.000 0.563 500 L N 7.960 129.143 121.223 -0.066 0.000 2.361 500 L HA 0.178 4.478 4.340 -0.066 0.000 0.278 500 L C -0.776 175.852 176.870 -0.404 0.000 1.113 500 L CA -0.100 54.671 54.840 -0.115 0.000 0.849 500 L CB 0.002 42.084 42.059 0.039 0.000 1.155 500 L HN 0.430 nan 8.230 nan 0.000 0.452 501 Y N 3.084 123.201 120.300 -0.306 0.000 2.328 501 Y HA 0.308 4.817 4.550 -0.068 0.000 0.337 501 Y C -0.148 175.448 175.900 -0.506 0.000 0.966 501 Y CA -0.369 57.620 58.100 -0.186 0.000 1.136 501 Y CB 1.135 39.690 38.460 0.159 0.000 1.170 501 Y HN 0.331 nan 8.280 nan 0.000 0.470 502 F N 2.755 122.818 119.950 0.189 0.000 2.578 502 F HA 0.388 4.875 4.527 -0.067 0.000 0.314 502 F C -0.127 175.585 175.800 -0.146 0.000 1.225 502 F CA -0.395 57.640 58.000 0.058 0.000 1.215 502 F CB 0.395 39.490 39.000 0.157 0.000 1.448 502 F HN 0.291 nan 8.300 nan 0.000 0.548 503 E N 1.855 122.060 120.200 0.009 0.000 2.349 503 E HA 0.247 4.557 4.350 -0.066 0.000 0.290 503 E C -2.767 173.849 176.600 0.028 0.000 0.901 503 E CA -2.215 54.171 56.400 -0.023 0.000 0.800 503 E CB 2.471 32.131 29.700 -0.067 0.000 1.303 503 E HN -0.047 nan 8.360 nan 0.000 0.397 504 P HA 0.065 nan 4.420 nan 0.000 0.270 504 P C 1.113 178.030 177.300 -0.638 0.000 1.223 504 P CA -0.198 62.694 63.100 -0.347 0.000 0.785 504 P CB 0.900 32.211 31.700 -0.648 0.000 0.923 505 M N 2.425 121.376 119.600 -1.080 0.000 2.089 505 M HA -0.172 4.268 4.480 -0.066 0.000 0.257 505 M C 1.789 177.599 176.300 -0.816 0.000 1.071 505 M CA 2.226 56.445 55.300 -1.801 0.000 1.096 505 M CB -0.573 31.053 32.600 -1.623 0.000 1.330 505 M HN 0.502 nan 8.290 nan 0.000 0.403 506 W N 0.062 121.146 121.300 -0.360 0.000 2.538 506 W HA -0.135 4.487 4.660 -0.064 0.000 0.254 506 W C 1.230 177.678 176.519 -0.117 0.000 1.249 506 W CA 0.695 57.939 57.345 -0.169 0.000 1.253 506 W CB -1.014 28.475 29.460 0.049 0.000 1.130 506 W HN 0.197 nan 8.180 nan 0.000 0.618 507 K N 2.061 122.168 120.400 -0.489 0.000 2.442 507 K HA -0.126 4.154 4.320 -0.066 0.000 0.198 507 K C 2.121 178.635 176.600 -0.143 0.000 1.042 507 K CA 1.493 57.564 56.287 -0.361 0.000 0.958 507 K CB -0.455 31.726 32.500 -0.532 0.000 0.766 507 K HN 0.217 nan 8.250 nan 0.000 0.474 508 V N -1.859 117.988 119.914 -0.112 0.000 2.720 508 V HA -0.164 3.916 4.120 -0.066 0.000 0.256 508 V C 1.788 177.923 176.094 0.068 0.000 1.082 508 V CA 1.390 63.679 62.300 -0.019 0.000 1.101 508 V CB -0.515 31.292 31.823 -0.025 0.000 0.693 508 V HN 0.184 nan 8.190 nan 0.000 0.479 509 I N 0.665 121.283 120.570 0.080 0.000 2.193 509 I HA -0.024 4.106 4.170 -0.066 0.000 0.240 509 I C -0.032 176.241 176.117 0.261 0.000 1.084 509 I CA 1.496 62.877 61.300 0.134 0.000 1.365 509 I CB -1.130 36.817 38.000 -0.089 0.000 1.064 509 I HN 0.360 nan 8.210 nan 0.000 0.410 510 P HA -0.038 nan 4.420 nan 0.000 0.226 510 P C 1.161 178.578 177.300 0.195 0.000 1.153 510 P CA 1.142 64.423 63.100 0.301 0.000 0.777 510 P CB -0.040 31.798 31.700 0.230 0.000 0.794 511 S N -1.298 114.428 115.700 0.043 0.000 2.650 511 S HA 0.015 4.446 4.470 -0.066 0.000 0.219 511 S C 0.836 175.480 174.600 0.073 0.000 0.960 511 S CA 0.019 58.215 58.200 -0.008 0.000 0.925 511 S CB -0.831 62.321 63.200 -0.080 0.000 0.775 511 S HN 0.143 nan 8.310 nan 0.000 0.525 512 N N 1.575 120.368 118.700 0.155 0.000 2.444 512 N HA 0.243 4.943 4.740 -0.066 0.000 0.262 512 N C 0.361 175.880 175.510 0.015 0.000 0.974 512 N CA -0.253 52.847 53.050 0.084 0.000 0.933 512 N CB 1.026 39.610 38.487 0.162 0.000 1.137 512 N HN -0.050 nan 8.380 nan 0.000 0.498 513 K N 2.088 122.468 120.400 -0.034 0.000 2.218 513 K HA -0.140 4.141 4.320 -0.066 0.000 0.205 513 K C 1.667 178.180 176.600 -0.144 0.000 1.046 513 K CA 1.506 57.765 56.287 -0.047 0.000 0.933 513 K CB 0.027 32.497 32.500 -0.049 0.000 0.728 513 K HN 0.627 nan 8.250 nan 0.000 0.454 514 A N 1.113 123.746 122.820 -0.312 0.000 2.032 514 A HA -0.196 4.084 4.320 -0.066 0.000 0.221 514 A C 2.027 179.468 177.584 -0.238 0.000 1.165 514 A CA 1.322 53.092 52.037 -0.445 0.000 0.645 514 A CB -0.521 17.760 19.000 -1.199 0.000 0.807 514 A HN 0.378 nan 8.150 nan 0.000 0.453 515 I N -0.720 119.820 120.570 -0.050 0.000 3.428 515 I HA -0.034 4.097 4.170 -0.066 0.000 0.286 515 I C 1.756 177.876 176.117 0.004 0.000 1.287 515 I CA 0.236 61.675 61.300 0.232 0.000 1.396 515 I CB 0.008 38.246 38.000 0.396 0.000 1.062 515 I HN 0.315 nan 8.210 nan 0.000 0.471 516 L N 1.083 122.260 121.223 -0.078 0.000 2.095 516 L HA -0.032 4.268 4.340 -0.066 0.000 0.204 516 L C -0.428 176.304 176.870 -0.230 0.000 1.080 516 L CA 1.027 55.792 54.840 -0.124 0.000 0.759 516 L CB -1.883 40.137 42.059 -0.065 0.000 0.914 516 L HN 0.199 nan 8.230 nan 0.000 0.439 517 P HA -0.154 nan 4.420 nan 0.000 0.220 517 P C 1.766 178.719 177.300 -0.579 0.000 1.148 517 P CA 1.504 64.249 63.100 -0.592 0.000 0.803 517 P CB 0.062 31.116 31.700 -1.077 0.000 0.782 518 M N -1.132 118.324 119.600 -0.239 0.000 2.156 518 M HA -0.054 4.386 4.480 -0.066 0.000 0.264 518 M C 2.122 178.367 176.300 -0.092 0.000 1.067 518 M CA 1.555 56.817 55.300 -0.064 0.000 1.131 518 M CB -0.751 31.902 32.600 0.089 0.000 1.368 518 M HN -0.070 nan 8.290 nan 0.000 0.416 519 I N -2.489 117.991 120.570 -0.151 0.000 2.493 519 I HA -0.224 3.906 4.170 -0.066 0.000 0.254 519 I C 2.399 178.481 176.117 -0.058 0.000 1.160 519 I CA 1.272 62.479 61.300 -0.156 0.000 1.445 519 I CB -0.712 37.041 38.000 -0.413 0.000 1.086 519 I HN 0.145 nan 8.210 nan 0.000 0.433 520 Y N 2.280 122.451 120.300 -0.214 0.000 2.133 520 Y HA -0.209 4.301 4.550 -0.067 0.000 0.287 520 Y C 2.545 178.418 175.900 -0.045 0.000 1.134 520 Y CA 1.895 59.906 58.100 -0.149 0.000 1.133 520 Y CB -0.959 37.381 38.460 -0.201 0.000 0.987 520 Y HN 0.253 nan 8.280 nan 0.000 0.502 521 H N -0.690 118.273 119.070 -0.177 0.000 2.387 521 H HA -0.167 4.349 4.556 -0.066 0.000 0.299 521 H C 1.669 176.849 175.328 -0.247 0.000 1.099 521 H CA 1.066 56.963 56.048 -0.252 0.000 1.315 521 H CB -0.007 29.708 29.762 -0.079 0.000 1.380 521 H HN 0.341 nan 8.280 nan 0.000 0.513 522 N N 0.026 118.687 118.700 -0.066 0.000 2.270 522 N HA -0.079 4.621 4.740 -0.066 0.000 0.181 522 N C 0.135 175.350 175.510 -0.493 0.000 1.016 522 N CA 1.059 53.990 53.050 -0.198 0.000 0.870 522 N CB 0.317 38.774 38.487 -0.051 0.000 0.979 522 N HN 0.509 nan 8.380 nan 0.000 0.431 523 H N -1.023 117.982 119.070 -0.109 0.000 2.695 523 H HA 0.167 4.683 4.556 -0.067 0.000 0.222 523 H C -1.775 173.504 175.328 -0.081 0.000 1.412 523 H CA -0.917 55.085 56.048 -0.078 0.000 1.347 523 H CB 1.700 31.431 29.762 -0.052 0.000 1.858 523 H HN 0.131 nan 8.280 nan 0.000 0.519 524 P HA -0.137 nan 4.420 nan 0.000 0.223 524 P C 1.411 178.728 177.300 0.027 0.000 1.151 524 P CA 0.947 63.945 63.100 -0.169 0.000 0.787 524 P CB 0.424 31.848 31.700 -0.459 0.000 0.788 525 E N -0.364 119.847 120.200 0.019 0.000 2.478 525 E HA -0.168 4.142 4.350 -0.066 0.000 0.198 525 E C 0.517 177.123 176.600 0.009 0.000 1.046 525 E CA 0.446 56.856 56.400 0.018 0.000 0.870 525 E CB -1.209 28.494 29.700 0.005 0.000 0.818 525 E HN 0.353 nan 8.360 nan 0.000 0.527 526 H N 2.094 121.138 119.070 -0.043 0.000 2.767 526 H HA 0.106 4.623 4.556 -0.066 0.000 0.316 526 H C -1.645 173.557 175.328 -0.209 0.000 1.059 526 H CA -1.658 54.306 56.048 -0.140 0.000 1.461 526 H CB 1.652 31.320 29.762 -0.157 0.000 1.475 526 H HN -0.127 nan 8.280 nan 0.000 0.531 527 P HA -0.131 nan 4.420 nan 0.000 0.217 527 P C 0.675 177.833 177.300 -0.236 0.000 1.148 527 P CA 1.668 64.554 63.100 -0.356 0.000 0.828 527 P CB 0.241 31.608 31.700 -0.555 0.000 0.783 528 A N -1.894 120.840 122.820 -0.143 0.000 2.308 528 A HA 0.190 4.470 4.320 -0.066 0.000 0.217 528 A C 0.918 178.445 177.584 -0.096 0.000 1.216 528 A CA -0.057 51.906 52.037 -0.125 0.000 0.864 528 A CB -0.526 18.403 19.000 -0.117 0.000 0.902 528 A HN 0.110 nan 8.150 nan 0.000 0.499 529 I N 0.928 121.474 120.570 -0.040 0.000 2.392 529 I HA 0.310 4.440 4.170 -0.066 0.000 0.295 529 I C -0.577 175.509 176.117 -0.051 0.000 0.985 529 I CA -0.532 60.740 61.300 -0.045 0.000 1.221 529 I CB 1.680 39.683 38.000 0.004 0.000 1.366 529 I HN 0.083 nan 8.210 nan 0.000 0.467 530 L N 5.937 127.107 121.223 -0.089 0.000 2.343 530 L HA 0.385 4.685 4.340 -0.066 0.000 0.275 530 L C 0.157 176.833 176.870 -0.324 0.000 1.056 530 L CA -1.024 53.733 54.840 -0.138 0.000 0.804 530 L CB 0.865 42.884 42.059 -0.067 0.000 1.203 530 L HN 0.472 nan 8.230 nan 0.000 0.440 531 K N 2.350 122.418 120.400 -0.553 0.000 2.491 531 K HA 0.352 4.633 4.320 -0.066 0.000 0.279 531 K C -0.365 175.866 176.600 -0.615 0.000 1.026 531 K CA 0.017 55.604 56.287 -1.167 0.000 1.070 531 K CB 0.394 32.432 32.500 -0.771 0.000 0.887 531 K HN 0.654 nan 8.250 nan 0.000 0.481 532 A N 3.471 125.932 122.820 -0.598 0.000 2.422 532 A HA 0.479 4.759 4.320 -0.066 0.000 0.302 532 A C -1.053 176.415 177.584 -0.194 0.000 1.041 532 A CA -0.869 51.010 52.037 -0.263 0.000 0.708 532 A CB 1.447 20.317 19.000 -0.218 0.000 1.257 532 A HN 0.611 nan 8.150 nan 0.000 0.414 533 E N 0.721 120.858 120.200 -0.104 0.000 2.367 533 E HA 0.313 4.623 4.350 -0.066 0.000 0.273 533 E C -0.837 175.761 176.600 -0.003 0.000 0.903 533 E CA -0.417 55.978 56.400 -0.009 0.000 0.764 533 E CB 1.242 30.985 29.700 0.072 0.000 1.252 533 E HN 0.618 nan 8.360 nan 0.000 0.446 534 Y N 0.501 120.909 120.300 0.180 0.000 2.583 534 Y HA 0.061 4.570 4.550 -0.067 0.000 0.293 534 Y C 0.554 176.595 175.900 0.235 0.000 1.157 534 Y CA 0.730 58.941 58.100 0.186 0.000 1.315 534 Y CB 0.624 39.161 38.460 0.129 0.000 1.021 534 Y HN 0.240 nan 8.280 nan 0.000 0.536 535 E N -0.209 120.115 120.200 0.206 0.000 2.343 535 E HA 0.242 4.553 4.350 -0.066 0.000 0.278 535 E C -1.620 174.689 176.600 -0.485 0.000 0.910 535 E CA -1.222 55.121 56.400 -0.095 0.000 0.757 535 E CB 2.319 32.014 29.700 -0.009 0.000 1.218 535 E HN -0.162 nan 8.360 nan 0.000 0.435 536 L N 2.541 123.144 121.223 -1.033 0.000 2.485 536 L HA 0.217 4.517 4.340 -0.066 0.000 0.275 536 L C -0.195 176.410 176.870 -0.442 0.000 1.207 536 L CA 0.920 55.190 54.840 -0.950 0.000 0.855 536 L CB 0.537 41.981 42.059 -1.024 0.000 1.114 536 L HN 0.703 nan 8.230 nan 0.000 0.485 537 T N -0.287 114.064 114.554 -0.338 0.000 2.906 537 T HA 0.372 4.682 4.350 -0.066 0.000 0.295 537 T C 0.521 175.138 174.700 -0.139 0.000 1.061 537 T CA -0.719 61.275 62.100 -0.178 0.000 1.000 537 T CB 1.188 69.996 68.868 -0.100 0.000 1.103 537 T HN 0.578 nan 8.240 nan 0.000 0.486 538 D N 0.619 120.972 120.400 -0.079 0.000 2.182 538 D HA -0.149 4.452 4.640 -0.066 0.000 0.201 538 D C 1.660 177.956 176.300 -0.007 0.000 0.986 538 D CA 1.362 55.340 54.000 -0.038 0.000 0.847 538 D CB 0.051 40.840 40.800 -0.019 0.000 0.942 538 D HN 0.886 nan 8.370 nan 0.000 0.467 539 E N 0.585 120.782 120.200 -0.006 0.000 2.097 539 E HA -0.192 4.118 4.350 -0.066 0.000 0.196 539 E C 2.238 178.863 176.600 0.043 0.000 1.000 539 E CA 0.779 57.191 56.400 0.021 0.000 0.804 539 E CB -0.085 29.626 29.700 0.018 0.000 0.740 539 E HN 0.264 nan 8.360 nan 0.000 0.454 540 L N 0.012 121.238 121.223 0.005 0.000 2.131 540 L HA -0.064 4.236 4.340 -0.066 0.000 0.206 540 L C 2.765 179.729 176.870 0.157 0.000 1.087 540 L CA 0.826 55.699 54.840 0.056 0.000 0.767 540 L CB -0.242 41.779 42.059 -0.063 0.000 0.917 540 L HN 0.032 nan 8.230 nan 0.000 0.441 541 R N 0.153 120.692 120.500 0.064 0.000 2.152 541 R HA -0.146 4.154 4.340 -0.066 0.000 0.232 541 R C 2.150 178.542 176.300 0.153 0.000 1.117 541 R CA 1.050 57.242 56.100 0.154 0.000 0.981 541 R CB -0.158 30.176 30.300 0.057 0.000 0.870 541 R HN 0.369 nan 8.270 nan 0.000 0.451 542 K N -1.011 119.461 120.400 0.120 0.000 2.076 542 K HA -0.127 4.153 4.320 -0.066 0.000 0.204 542 K C 1.757 178.436 176.600 0.132 0.000 1.051 542 K CA 1.183 57.535 56.287 0.108 0.000 0.949 542 K CB -0.046 32.510 32.500 0.093 0.000 0.726 542 K HN 0.230 nan 8.250 nan 0.000 0.443 543 H N -0.741 118.377 119.070 0.080 0.000 2.582 543 H HA 0.172 4.688 4.556 -0.067 0.000 0.269 543 H C -0.095 175.288 175.328 0.091 0.000 0.962 543 H CA 0.691 56.784 56.048 0.076 0.000 1.230 543 H CB 0.783 30.588 29.762 0.072 0.000 1.445 543 H HN 0.259 nan 8.280 nan 0.000 0.528 544 G N -0.364 108.570 108.800 0.223 0.000 2.784 544 G HA2 -0.008 3.912 3.960 -0.066 0.000 0.686 544 G HA3 -0.008 3.912 3.960 -0.066 0.000 0.686 544 G C -1.311 173.756 174.900 0.277 0.000 1.156 544 G CA -0.412 44.787 45.100 0.166 0.000 0.757 544 G HN 0.547 nan 8.290 nan 0.000 0.642 545 Y N -1.296 119.063 120.300 0.098 0.000 2.588 545 Y HA 0.904 5.414 4.550 -0.067 0.000 0.343 545 Y C -0.100 175.850 175.900 0.084 0.000 1.065 545 Y CA -1.340 56.826 58.100 0.110 0.000 1.038 545 Y CB 1.273 39.817 38.460 0.139 0.000 1.297 545 Y HN 1.777 nan 8.280 nan 0.000 0.467 546 A N 2.489 125.418 122.820 0.182 0.000 2.318 546 A HA 0.568 4.848 4.320 -0.066 0.000 0.317 546 A C -0.968 176.688 177.584 0.119 0.000 1.159 546 A CA -1.084 50.986 52.037 0.055 0.000 0.799 546 A CB 1.069 20.074 19.000 0.009 0.000 1.194 546 A HN 0.729 nan 8.150 nan 0.000 0.479 547 K N 3.247 123.679 120.400 0.053 0.000 2.244 547 K HA 0.233 4.513 4.320 -0.066 0.000 0.263 547 K C -0.730 175.768 176.600 -0.170 0.000 1.103 547 K CA -0.080 56.130 56.287 -0.130 0.000 0.966 547 K CB -0.037 32.438 32.500 -0.041 0.000 1.429 547 K HN 0.614 nan 8.250 nan 0.000 0.434 548 K N 5.300 125.590 120.400 -0.182 0.000 2.234 548 K HA 0.289 4.569 4.320 -0.066 0.000 0.277 548 K C -2.396 174.120 176.600 -0.140 0.000 1.038 548 K CA -2.036 54.175 56.287 -0.127 0.000 0.888 548 K CB 1.423 33.871 32.500 -0.086 0.000 1.091 548 K HN 0.427 nan 8.250 nan 0.000 0.467 549 P HA 0.204 nan 4.420 nan 0.000 0.278 549 P C -0.465 176.794 177.300 -0.069 0.000 1.238 549 P CA -0.276 62.773 63.100 -0.085 0.000 0.794 549 P CB 0.852 32.516 31.700 -0.060 0.000 0.955 550 I N 1.861 122.394 120.570 -0.061 0.000 2.499 550 I HA 0.173 4.303 4.170 -0.066 0.000 0.296 550 I C 1.108 177.201 176.117 -0.040 0.000 0.992 550 I CA -1.037 60.225 61.300 -0.064 0.000 1.297 550 I CB 1.123 39.078 38.000 -0.075 0.000 1.410 550 I HN 0.104 nan 8.210 nan 0.000 0.507 580 M N -1.049 118.576 119.600 0.041 0.000 3.419 580 M HA 0.589 5.029 4.480 -0.066 0.000 0.287 580 M C -1.314 174.972 176.300 -0.022 0.000 1.333 580 M CA -1.064 54.212 55.300 -0.039 0.000 0.843 580 M CB 1.781 34.288 32.600 -0.154 0.000 1.686 580 M HN 0.577 nan 8.290 nan 0.000 0.491 581 I N -0.693 119.784 120.570 -0.155 0.000 2.750 581 I HA 0.715 4.845 4.170 -0.066 0.000 0.308 581 I C -2.043 173.885 176.117 -0.316 0.000 1.016 581 I CA -0.799 60.417 61.300 -0.139 0.000 1.098 581 I CB 2.212 40.112 38.000 -0.166 0.000 1.279 581 I HN 0.718 nan 8.210 nan 0.000 0.454 582 Y N 3.340 123.613 120.300 -0.045 0.000 2.331 582 Y HA 0.426 4.936 4.550 -0.065 0.000 0.334 582 Y C -0.275 175.614 175.900 -0.018 0.000 0.960 582 Y CA -0.639 57.466 58.100 0.008 0.000 1.130 582 Y CB 1.670 40.102 38.460 -0.047 0.000 1.164 582 Y HN 0.596 nan 8.280 nan 0.000 0.458 583 Q N 2.415 122.300 119.800 0.142 0.000 2.377 583 Q HA 0.407 4.707 4.340 -0.066 0.000 0.271 583 Q C -1.049 175.039 176.000 0.146 0.000 1.077 583 Q CA -1.243 54.609 55.803 0.081 0.000 0.820 583 Q CB 2.263 31.025 28.738 0.039 0.000 1.347 583 Q HN 0.704 nan 8.270 nan 0.000 0.444 584 Q N 2.262 122.119 119.800 0.094 0.000 2.315 584 Q HA 0.109 4.410 4.340 -0.066 0.000 0.289 584 Q C -0.925 175.221 176.000 0.243 0.000 1.044 584 Q CA 0.059 55.958 55.803 0.160 0.000 0.920 584 Q CB 0.560 29.327 28.738 0.048 0.000 1.214 584 Q HN 0.660 nan 8.270 nan 0.000 0.392 585 L N 3.741 125.139 121.223 0.292 0.000 2.417 585 L HA 0.344 4.644 4.340 -0.066 0.000 0.268 585 L C -0.388 176.732 176.870 0.416 0.000 1.158 585 L CA -0.273 54.736 54.840 0.282 0.000 0.819 585 L CB 0.415 42.563 42.059 0.148 0.000 1.112 585 L HN 0.615 nan 8.230 nan 0.000 0.458 586 F N 2.119 122.222 119.950 0.254 0.000 2.539 586 F HA 0.285 4.772 4.527 -0.067 0.000 0.328 586 F C 0.218 176.145 175.800 0.210 0.000 1.148 586 F CA -0.693 57.457 58.000 0.251 0.000 0.940 586 F CB 1.303 40.463 39.000 0.267 0.000 1.194 586 F HN 0.443 nan 8.300 nan 0.000 0.438 587 E N 5.585 125.567 120.200 -0.363 0.000 2.452 587 E HA 0.162 4.472 4.350 -0.066 0.000 0.261 587 E C -1.050 175.397 176.600 -0.255 0.000 0.987 587 E CA -0.048 56.191 56.400 -0.269 0.000 0.926 587 E CB 0.610 30.147 29.700 -0.272 0.000 0.934 587 E HN 0.649 nan 8.360 nan 0.000 0.452 588 L N 5.194 126.437 121.223 0.033 0.000 2.272 588 L HA 0.333 4.633 4.340 -0.066 0.000 0.289 588 L C 0.335 177.327 176.870 0.204 0.000 1.032 588 L CA -0.496 54.463 54.840 0.198 0.000 0.810 588 L CB 1.105 43.346 42.059 0.304 0.000 1.205 588 L HN 0.401 nan 8.230 nan 0.000 0.422 589 K N 3.316 123.788 120.400 0.120 0.000 2.118 589 K HA 0.453 4.733 4.320 -0.066 0.000 0.264 589 K C -0.579 176.065 176.600 0.073 0.000 1.000 589 K CA -0.725 55.599 56.287 0.062 0.000 0.929 589 K CB 1.571 34.067 32.500 -0.007 0.000 1.021 589 K HN 0.447 nan 8.250 nan 0.000 0.463 590 K N 1.876 122.261 120.400 -0.025 0.000 2.156 590 K HA 0.288 4.568 4.320 -0.066 0.000 0.250 590 K C -0.638 175.954 176.600 -0.013 0.000 0.955 590 K CA -0.727 55.504 56.287 -0.093 0.000 0.855 590 K CB 1.732 34.052 32.500 -0.300 0.000 1.101 590 K HN 0.439 nan 8.250 nan 0.000 0.434 591 Q N 1.240 121.067 119.800 0.045 0.000 2.323 591 Q HA 0.146 4.446 4.340 -0.066 0.000 0.271 591 Q C -1.252 174.798 176.000 0.082 0.000 1.048 591 Q CA -0.637 55.191 55.803 0.042 0.000 0.792 591 Q CB 1.956 30.721 28.738 0.046 0.000 1.280 591 Q HN 0.602 nan 8.270 nan 0.000 0.441 592 D N 2.095 122.518 120.400 0.038 0.000 2.792 592 D HA -0.212 4.388 4.640 -0.066 0.000 0.231 592 D C -0.594 175.760 176.300 0.090 0.000 1.160 592 D CA 1.491 55.541 54.000 0.083 0.000 0.697 592 D CB -0.605 40.263 40.800 0.113 0.000 1.070 592 D HN 0.850 nan 8.370 nan 0.000 0.426 593 D N -2.321 118.054 120.400 -0.042 0.000 3.068 593 D HA -0.250 4.350 4.640 -0.066 0.000 0.218 593 D C -0.429 175.653 176.300 -0.363 0.000 1.145 593 D CA 0.843 54.715 54.000 -0.213 0.000 0.896 593 D CB -1.437 39.225 40.800 -0.230 0.000 1.105 593 D HN 0.500 nan 8.370 nan 0.000 0.423 594 Y N -0.361 119.848 120.300 -0.151 0.000 2.352 594 Y HA 0.400 4.910 4.550 -0.067 0.000 0.339 594 Y C 0.539 176.362 175.900 -0.129 0.000 0.992 594 Y CA -0.926 57.119 58.100 -0.091 0.000 1.100 594 Y CB 0.891 39.380 38.460 0.048 0.000 1.192 594 Y HN -0.181 nan 8.280 nan 0.000 0.458 595 Y N 1.664 122.095 120.300 0.218 0.000 2.336 595 Y HA 0.518 5.029 4.550 -0.066 0.000 0.331 595 Y C 0.266 176.287 175.900 0.202 0.000 1.211 595 Y CA -0.668 57.540 58.100 0.181 0.000 1.346 595 Y CB 0.816 39.349 38.460 0.122 0.000 1.271 595 Y HN 0.591 nan 8.280 nan 0.000 0.538 596 A N 4.227 127.242 122.820 0.324 0.000 2.381 596 A HA 0.706 4.986 4.320 -0.066 0.000 0.299 596 A C -1.321 176.379 177.584 0.193 0.000 1.049 596 A CA -0.661 51.477 52.037 0.168 0.000 0.715 596 A CB 0.712 19.706 19.000 -0.011 0.000 1.222 596 A HN 0.547 nan 8.150 nan 0.000 0.428 597 I N 2.681 123.347 120.570 0.160 0.000 2.460 597 I HA 0.412 4.542 4.170 -0.066 0.000 0.298 597 I C -0.329 175.884 176.117 0.160 0.000 0.989 597 I CA -0.530 60.899 61.300 0.216 0.000 1.173 597 I CB 1.516 39.640 38.000 0.207 0.000 1.338 597 I HN 0.532 nan 8.210 nan 0.000 0.456 598 I N 4.101 124.821 120.570 0.250 0.000 2.354 598 I HA 0.389 4.519 4.170 -0.066 0.000 0.292 598 I C 0.703 176.981 176.117 0.268 0.000 0.989 598 I CA -0.305 61.148 61.300 0.255 0.000 1.188 598 I CB 1.791 40.017 38.000 0.377 0.000 1.342 598 I HN 0.614 nan 8.210 nan 0.000 0.457 599 G N 3.874 112.788 108.800 0.190 0.000 2.338 599 G HA2 0.577 4.498 3.960 -0.066 0.000 0.298 599 G HA3 0.577 4.498 3.960 -0.066 0.000 0.298 599 G C -0.240 174.731 174.900 0.118 0.000 1.140 599 G CA -0.465 44.673 45.100 0.064 0.000 0.860 599 G HN 0.778 nan 8.290 nan 0.000 0.470 600 G N 1.047 109.853 108.800 0.010 0.000 2.574 600 G HA2 0.486 4.406 3.960 -0.066 0.000 0.306 600 G HA3 0.486 4.406 3.960 -0.066 0.000 0.306 600 G C -0.983 173.767 174.900 -0.251 0.000 1.334 600 G CA -0.775 44.433 45.100 0.180 0.000 0.954 600 G HN 0.538 nan 8.290 nan 0.000 0.500 601 W N 2.532 123.611 121.300 -0.367 0.000 2.351 601 W HA 0.553 5.172 4.660 -0.068 0.000 0.311 601 W C 0.250 176.512 176.519 -0.428 0.000 1.168 601 W CA -0.883 56.285 57.345 -0.294 0.000 1.200 601 W CB 1.700 31.055 29.460 -0.174 0.000 1.221 601 W HN 0.033 nan 8.180 nan 0.000 0.519 602 M N 5.733 125.387 119.600 0.090 0.000 2.061 602 M HA 0.300 4.740 4.480 -0.066 0.000 0.346 602 M C -0.827 175.573 176.300 0.166 0.000 1.112 602 M CA -0.767 54.591 55.300 0.097 0.000 1.021 602 M CB 0.533 33.206 32.600 0.121 0.000 1.530 602 M HN 0.171 nan 8.290 nan 0.000 0.437 603 I N 2.766 123.381 120.570 0.076 0.000 2.330 603 I HA 0.507 4.637 4.170 -0.066 0.000 0.289 603 I C 1.151 177.250 176.117 -0.030 0.000 1.001 603 I CA 0.036 61.359 61.300 0.038 0.000 1.193 603 I CB 0.197 38.172 38.000 -0.042 0.000 1.345 603 I HN 0.917 nan 8.210 nan 0.000 0.461 604 G N 6.967 115.772 108.800 0.009 0.000 2.574 604 G HA2 -0.309 3.611 3.960 -0.066 0.000 0.286 604 G HA3 -0.309 3.611 3.960 -0.066 0.000 0.286 604 G C 0.276 175.095 174.900 -0.136 0.000 1.212 604 G CA 0.642 45.584 45.100 -0.264 0.000 0.979 604 G HN 0.743 nan 8.290 nan 0.000 0.557 605 D N 0.993 121.154 120.400 -0.398 0.000 2.427 605 D HA 0.574 5.174 4.640 -0.066 0.000 0.224 605 D C 0.656 176.970 176.300 0.024 0.000 1.157 605 D CA 0.867 54.838 54.000 -0.049 0.000 0.828 605 D CB -0.080 40.778 40.800 0.097 0.000 0.974 605 D HN 1.164 nan 8.370 nan 0.000 0.498 606 A N 0.367 123.165 122.820 -0.038 0.000 2.303 606 A HA 0.502 4.782 4.320 -0.066 0.000 0.320 606 A C -0.938 176.669 177.584 0.039 0.000 1.192 606 A CA -0.878 51.148 52.037 -0.019 0.000 0.821 606 A CB 0.447 19.432 19.000 -0.025 0.000 1.188 606 A HN 0.227 nan 8.150 nan 0.000 0.492 607 F N 3.072 122.993 119.950 -0.048 0.000 2.541 607 F HA 0.268 4.756 4.527 -0.066 0.000 0.378 607 F C 0.914 176.737 175.800 0.038 0.000 1.068 607 F CA 0.986 59.002 58.000 0.026 0.000 1.199 607 F CB 0.912 39.902 39.000 -0.017 0.000 1.091 607 F HN 0.428 nan 8.300 nan 0.000 0.555 608 S N 3.322 118.869 115.700 -0.255 0.000 2.701 608 S HA 0.542 4.972 4.470 -0.066 0.000 0.242 608 S C 0.211 174.759 174.600 -0.085 0.000 1.025 608 S CA 0.011 58.141 58.200 -0.117 0.000 1.016 608 S CB 0.353 63.485 63.200 -0.112 0.000 0.977 608 S HN 1.149 nan 8.310 nan 0.000 0.546 609 G N 1.264 109.997 108.800 -0.112 0.000 2.359 609 G HA2 0.325 4.245 3.960 -0.066 0.000 0.314 609 G HA3 0.325 4.245 3.960 -0.066 0.000 0.314 609 G C -0.940 174.114 174.900 0.258 0.000 1.364 609 G CA -0.320 44.886 45.100 0.176 0.000 0.978 609 G HN 0.391 nan 8.290 nan 0.000 0.615 610 T N -1.978 112.809 114.554 0.387 0.000 2.893 610 T HA 0.888 5.198 4.350 -0.066 0.000 0.291 610 T C 0.265 175.204 174.700 0.398 0.000 1.028 610 T CA 0.191 62.537 62.100 0.409 0.000 0.995 610 T CB 2.108 71.230 68.868 0.423 0.000 1.051 610 T HN 2.078 nan 8.240 nan 0.000 0.470 611 G N 1.190 110.221 108.800 0.386 0.000 2.574 611 G HA2 0.719 4.639 3.960 -0.066 0.000 0.299 611 G HA3 0.719 4.639 3.960 -0.066 0.000 0.299 611 G C -1.344 173.541 174.900 -0.024 0.000 1.298 611 G CA -1.027 44.259 45.100 0.310 0.000 0.952 611 G HN 0.894 nan 8.290 nan 0.000 0.477 612 I N 0.527 120.799 120.570 -0.498 0.000 2.474 612 I HA 0.491 4.621 4.170 -0.066 0.000 0.294 612 I C -0.046 175.732 176.117 -0.565 0.000 1.005 612 I CA -0.817 60.217 61.300 -0.443 0.000 1.113 612 I CB 2.308 39.970 38.000 -0.564 0.000 1.289 612 I HN 0.227 nan 8.210 nan 0.000 0.436 613 R N 4.199 124.577 120.500 -0.204 0.000 2.711 613 R HA 0.574 4.874 4.340 -0.066 0.000 0.284 613 R C -0.956 175.339 176.300 -0.008 0.000 0.968 613 R CA -0.788 55.267 56.100 -0.075 0.000 0.924 613 R CB 2.641 32.994 30.300 0.088 0.000 1.162 613 R HN 0.570 nan 8.270 nan 0.000 0.465 614 E N 1.573 121.803 120.200 0.051 0.000 2.314 614 E HA 0.225 4.535 4.350 -0.066 0.000 0.272 614 E C -1.891 174.858 176.600 0.249 0.000 0.884 614 E CA -0.465 56.016 56.400 0.136 0.000 0.753 614 E CB 2.202 31.933 29.700 0.052 0.000 1.213 614 E HN 0.557 nan 8.360 nan 0.000 0.432 615 D N 2.516 123.146 120.400 0.383 0.000 2.734 615 D HA 0.041 4.641 4.640 -0.066 0.000 0.224 615 D C -0.486 175.997 176.300 0.305 0.000 1.222 615 D CA -0.222 53.989 54.000 0.353 0.000 0.761 615 D CB 1.288 42.223 40.800 0.224 0.000 1.569 615 D HN 0.582 nan 8.370 nan 0.000 0.477 616 K N 0.427 120.871 120.400 0.073 0.000 2.404 616 K HA 0.236 4.516 4.320 -0.066 0.000 0.194 616 K C 0.761 177.425 176.600 0.106 0.000 1.023 616 K CA -0.041 56.193 56.287 -0.088 0.000 1.094 616 K CB 0.740 32.951 32.500 -0.481 0.000 0.841 616 K HN 0.050 nan 8.250 nan 0.000 0.523 617 S N 0.474 116.269 115.700 0.157 0.000 3.214 617 S HA 0.216 4.646 4.470 -0.066 0.000 0.182 617 S C 0.018 174.686 174.600 0.114 0.000 0.728 617 S CA -0.171 58.115 58.200 0.143 0.000 0.814 617 S CB 0.657 63.900 63.200 0.071 0.000 0.859 617 S HN 0.021 nan 8.310 nan 0.000 0.647 618 V N 2.701 122.660 119.914 0.073 0.000 2.531 618 V HA 0.476 4.556 4.120 -0.066 0.000 0.301 618 V C -0.970 175.162 176.094 0.063 0.000 1.034 618 V CA -0.572 61.742 62.300 0.024 0.000 0.865 618 V CB 1.528 33.349 31.823 -0.003 0.000 0.995 618 V HN 0.415 nan 8.190 nan 0.000 0.424 619 I N 4.647 125.254 120.570 0.061 0.000 2.436 619 I HA 0.322 4.452 4.170 -0.066 0.000 0.289 619 I C 0.421 176.573 176.117 0.059 0.000 1.083 619 I CA 0.379 61.731 61.300 0.087 0.000 1.372 619 I CB 1.039 39.101 38.000 0.103 0.000 1.408 619 I HN 0.783 nan 8.210 nan 0.000 0.516 620 T N 2.676 117.274 114.554 0.073 0.000 3.068 620 T HA 0.517 4.827 4.350 -0.066 0.000 0.364 620 T C 0.682 175.434 174.700 0.087 0.000 1.161 620 T CA -0.208 61.930 62.100 0.063 0.000 1.155 620 T CB 1.066 69.965 68.868 0.050 0.000 1.060 620 T HN 0.920 nan 8.240 nan 0.000 0.513 621 G N 2.892 111.749 108.800 0.095 0.000 2.651 621 G HA2 -0.349 3.571 3.960 -0.066 0.000 0.387 621 G HA3 -0.349 3.571 3.960 -0.066 0.000 0.387 621 G C 1.182 176.171 174.900 0.148 0.000 1.291 621 G CA 0.872 46.046 45.100 0.124 0.000 0.958 621 G HN 1.118 nan 8.290 nan 0.000 0.549 622 V N 1.173 121.186 119.914 0.165 0.000 2.453 622 V HA -0.202 3.878 4.120 -0.066 0.000 0.252 622 V C 2.551 178.753 176.094 0.179 0.000 1.068 622 V CA 3.134 65.556 62.300 0.203 0.000 1.070 622 V CB -0.863 31.119 31.823 0.265 0.000 0.664 622 V HN 0.687 nan 8.190 nan 0.000 0.461 623 D N -0.595 119.892 120.400 0.144 0.000 2.264 623 D HA -0.049 4.551 4.640 -0.066 0.000 0.208 623 D C 0.983 177.356 176.300 0.122 0.000 0.966 623 D CA 0.661 54.737 54.000 0.126 0.000 0.864 623 D CB -0.058 40.801 40.800 0.098 0.000 0.933 623 D HN 0.382 nan 8.370 nan 0.000 0.499 624 S N 1.074 116.850 115.700 0.126 0.000 2.525 624 S HA 0.373 4.803 4.470 -0.066 0.000 0.290 624 S C -2.404 172.274 174.600 0.131 0.000 1.152 624 S CA -1.393 56.886 58.200 0.131 0.000 1.072 624 S CB 1.698 64.978 63.200 0.133 0.000 1.027 624 S HN 0.012 nan 8.310 nan 0.000 0.500 625 P HA 0.188 nan 4.420 nan 0.000 0.271 625 P C -0.803 176.561 177.300 0.107 0.000 1.218 625 P CA -0.403 62.758 63.100 0.101 0.000 0.780 625 P CB 0.354 32.099 31.700 0.076 0.000 0.901 626 F N 2.003 121.931 119.950 -0.036 0.000 2.410 626 F HA 0.472 4.960 4.527 -0.066 0.000 0.348 626 F C -0.005 175.732 175.800 -0.105 0.000 1.106 626 F CA -0.010 57.965 58.000 -0.042 0.000 1.163 626 F CB 0.715 39.690 39.000 -0.042 0.000 1.129 626 F HN 0.381 nan 8.300 nan 0.000 0.516 627 A N 4.774 127.243 122.820 -0.584 0.000 2.330 627 A HA 0.807 5.087 4.320 -0.066 0.000 0.327 627 A C -0.875 176.489 177.584 -0.367 0.000 1.155 627 A CA -0.471 51.364 52.037 -0.336 0.000 0.803 627 A CB 0.717 19.673 19.000 -0.072 0.000 1.208 627 A HN 1.068 nan 8.150 nan 0.000 0.477 628 A N 1.414 124.163 122.820 -0.118 0.000 2.363 628 A HA 0.571 4.851 4.320 -0.066 0.000 0.270 628 A C -0.286 177.407 177.584 0.181 0.000 1.121 628 A CA -0.235 51.841 52.037 0.066 0.000 0.800 628 A CB 0.212 19.262 19.000 0.085 0.000 1.052 628 A HN 1.124 nan 8.150 nan 0.000 0.493 629 V N 4.785 124.809 119.914 0.185 0.000 2.357 629 V HA 0.377 4.457 4.120 -0.066 0.000 0.284 629 V C -0.200 176.029 176.094 0.225 0.000 1.018 629 V CA -0.755 61.678 62.300 0.222 0.000 0.841 629 V CB 1.027 32.953 31.823 0.171 0.000 0.991 629 V HN 0.875 nan 8.190 nan 0.000 0.437 630 R N 5.008 125.661 120.500 0.255 0.000 2.346 630 R HA 0.589 4.889 4.340 -0.066 0.000 0.311 630 R C -0.699 175.685 176.300 0.140 0.000 0.983 630 R CA -0.564 55.636 56.100 0.166 0.000 0.880 630 R CB 1.921 32.297 30.300 0.127 0.000 1.100 630 R HN 0.593 nan 8.270 nan 0.000 0.453 631 I N 2.574 123.183 120.570 0.066 0.000 2.325 631 I HA 0.153 4.283 4.170 -0.066 0.000 0.291 631 I C 0.573 176.697 176.117 0.013 0.000 1.019 631 I CA -0.699 60.619 61.300 0.029 0.000 1.302 631 I CB 0.902 38.876 38.000 -0.044 0.000 1.401 631 I HN 0.126 nan 8.210 nan 0.000 0.485 632 K N 6.246 126.670 120.400 0.039 0.000 2.262 632 K HA 0.137 4.417 4.320 -0.066 0.000 0.288 632 K C 0.503 177.123 176.600 0.032 0.000 1.090 632 K CA -0.206 56.111 56.287 0.051 0.000 0.918 632 K CB 0.130 32.699 32.500 0.115 0.000 1.139 632 K HN 0.731 nan 8.250 nan 0.000 0.462 633 T N 0.000 114.555 114.554 0.002 0.000 3.816 633 T HA 0.000 4.310 4.350 -0.066 0.000 0.228 633 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 633 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 633 T HN 0.000 nan 8.240 nan 0.000 0.658