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 3mpi_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDFNLSKELQ MLQKEVRNFV NKKIVPFADQ WDNENHFPYE EAVRPMGELG DATA SEQUENCE FFGTVIPEEY GGEGMDQGWL AAMIVTEEIA RGSSALRVQL NMEVLGCAYT DATA SEQUENCE ILTYGSEALK KKYVPKLSSA EFLGGFGITE PDAGSDVMAM SSTAEDKGDH DATA SEQUENCE WLLNGSKTWI SNAAQADVLI YYAYTDKAAG SRGLSAFVIE PRNFPGIKTS DATA SEQUENCE NLEKLGSHAS PTGELFLDNV KVPKENILGK PGDGARIVFG SLNHTRLSAA DATA SEQUENCE AGGVGLAQAC LDAAIKYCNE RRQFGKPIGD FQMNQDMIAQ MAVEVEAARL DATA SEQUENCE LAYKAAAAKD EGRLNNGLDV AMAKYAAGEA VSKCANYAMR ILGAYGYSTE DATA SEQUENCE YPVARFYRDA PTYYMVEGSA NICKMIIALD QLGVRKANRK GHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.242 176.300 -0.096 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 D N 4.146 124.379 120.400 -0.277 0.000 2.836 2 D HA 0.292 4.929 4.640 -0.005 0.000 0.215 2 D C -1.452 174.661 176.300 -0.311 0.000 1.255 2 D CA -0.261 53.661 54.000 -0.129 0.000 0.822 2 D CB 1.007 41.780 40.800 -0.044 0.000 1.656 2 D HN 0.535 nan 8.370 nan 0.000 0.511 3 F N 1.322 121.295 119.950 0.038 0.000 2.708 3 F HA 0.303 4.827 4.527 -0.005 0.000 0.300 3 F C 0.582 176.417 175.800 0.058 0.000 1.118 3 F CA -0.630 57.406 58.000 0.059 0.000 1.307 3 F CB 0.265 39.301 39.000 0.060 0.000 0.986 3 F HN 0.030 nan 8.300 nan 0.000 0.522 4 N N 1.318 120.104 118.700 0.142 0.000 2.473 4 N HA 0.383 5.120 4.740 -0.005 0.000 0.291 4 N C -0.441 175.097 175.510 0.047 0.000 1.083 4 N CA -0.374 52.734 53.050 0.096 0.000 0.951 4 N CB 2.022 40.550 38.487 0.069 0.000 1.164 4 N HN 0.107 nan 8.380 nan 0.000 0.480 5 L N 1.270 122.517 121.223 0.039 0.000 2.349 5 L HA 0.170 4.507 4.340 -0.005 0.000 0.275 5 L C 1.271 178.140 176.870 -0.003 0.000 1.115 5 L CA -0.481 54.358 54.840 -0.001 0.000 0.820 5 L CB 0.718 42.774 42.059 -0.004 0.000 1.135 5 L HN 0.612 nan 8.230 nan 0.000 0.445 6 S N 1.982 117.672 115.700 -0.017 0.000 2.589 6 S HA 0.035 4.502 4.470 -0.005 0.000 0.265 6 S C 0.974 175.569 174.600 -0.008 0.000 1.342 6 S CA -0.504 57.689 58.200 -0.011 0.000 1.005 6 S CB 1.100 64.290 63.200 -0.015 0.000 0.909 6 S HN 0.635 nan 8.310 nan 0.000 0.555 7 K N 1.016 121.414 120.400 -0.003 0.000 2.059 7 K HA -0.192 4.125 4.320 -0.005 0.000 0.212 7 K C 2.057 178.654 176.600 -0.005 0.000 1.050 7 K CA 2.244 58.530 56.287 -0.001 0.000 0.927 7 K CB -0.476 32.025 32.500 0.001 0.000 0.714 7 K HN 0.783 nan 8.250 nan 0.000 0.447 8 E N 0.093 120.287 120.200 -0.009 0.000 2.058 8 E HA -0.179 4.168 4.350 -0.005 0.000 0.194 8 E C 1.925 178.514 176.600 -0.019 0.000 0.997 8 E CA 1.479 57.872 56.400 -0.011 0.000 0.801 8 E CB -0.130 29.562 29.700 -0.013 0.000 0.746 8 E HN 0.253 nan 8.360 nan 0.000 0.450 9 L N 0.505 121.711 121.223 -0.028 0.000 2.109 9 L HA -0.177 4.160 4.340 -0.005 0.000 0.207 9 L C 2.462 179.311 176.870 -0.035 0.000 1.086 9 L CA 1.076 55.889 54.840 -0.044 0.000 0.760 9 L CB -0.370 41.650 42.059 -0.065 0.000 0.910 9 L HN 0.179 nan 8.230 nan 0.000 0.437 10 Q N -0.626 119.162 119.800 -0.019 0.000 2.079 10 Q HA -0.250 4.087 4.340 -0.005 0.000 0.200 10 Q C 2.222 178.217 176.000 -0.008 0.000 0.974 10 Q CA 1.655 57.454 55.803 -0.008 0.000 0.840 10 Q CB -0.180 28.560 28.738 0.003 0.000 0.898 10 Q HN 0.374 nan 8.270 nan 0.000 0.430 11 M N 0.573 120.169 119.600 -0.006 0.000 2.117 11 M HA -0.168 4.309 4.480 -0.005 0.000 0.262 11 M C 1.899 178.194 176.300 -0.008 0.000 1.065 11 M CA 1.240 56.540 55.300 0.000 0.000 1.114 11 M CB -0.167 32.436 32.600 0.006 0.000 1.361 11 M HN 0.241 nan 8.290 nan 0.000 0.408 12 L N 0.011 121.218 121.223 -0.026 0.000 2.056 12 L HA -0.197 4.141 4.340 -0.005 0.000 0.207 12 L C 2.371 179.175 176.870 -0.110 0.000 1.078 12 L CA 2.072 56.875 54.840 -0.062 0.000 0.749 12 L CB -0.973 41.045 42.059 -0.068 0.000 0.901 12 L HN 0.563 nan 8.230 nan 0.000 0.433 13 Q N -0.396 119.359 119.800 -0.074 0.000 2.096 13 Q HA -0.291 4.046 4.340 -0.005 0.000 0.204 13 Q C 2.361 178.330 176.000 -0.051 0.000 0.982 13 Q CA 2.131 57.894 55.803 -0.066 0.000 0.850 13 Q CB -0.202 28.521 28.738 -0.025 0.000 0.901 13 Q HN 0.557 nan 8.270 nan 0.000 0.422 14 K N 0.282 120.668 120.400 -0.023 0.000 2.026 14 K HA -0.215 4.102 4.320 -0.005 0.000 0.208 14 K C 1.811 178.418 176.600 0.012 0.000 1.048 14 K CA 1.751 58.039 56.287 0.002 0.000 0.929 14 K CB -0.046 32.463 32.500 0.014 0.000 0.713 14 K HN 0.290 nan 8.250 nan 0.000 0.439 15 E N 0.063 120.266 120.200 0.004 0.000 2.058 15 E HA -0.176 4.171 4.350 -0.005 0.000 0.194 15 E C 2.023 178.635 176.600 0.020 0.000 0.997 15 E CA 1.617 58.053 56.400 0.060 0.000 0.801 15 E CB 0.022 29.782 29.700 0.100 0.000 0.746 15 E HN 0.131 nan 8.360 nan 0.000 0.450 16 V N 1.116 120.861 119.914 -0.281 0.000 2.358 16 V HA -0.247 3.870 4.120 -0.005 0.000 0.246 16 V C 2.435 178.514 176.094 -0.024 0.000 1.047 16 V CA 1.866 63.903 62.300 -0.439 0.000 1.035 16 V CB -0.559 30.852 31.823 -0.686 0.000 0.658 16 V HN 0.219 nan 8.190 nan 0.000 0.452 17 R N 0.365 120.856 120.500 -0.014 0.000 2.083 17 R HA -0.199 4.139 4.340 -0.005 0.000 0.237 17 R C 2.275 178.629 176.300 0.090 0.000 1.137 17 R CA 1.984 58.111 56.100 0.044 0.000 0.951 17 R CB -0.306 30.009 30.300 0.024 0.000 0.851 17 R HN 0.500 nan 8.270 nan 0.000 0.434 18 N N 0.354 119.114 118.700 0.100 0.000 2.069 18 N HA -0.213 4.524 4.740 -0.005 0.000 0.191 18 N C 1.501 177.107 175.510 0.161 0.000 1.031 18 N CA 1.501 54.620 53.050 0.115 0.000 0.852 18 N CB -0.574 37.984 38.487 0.119 0.000 1.018 18 N HN 0.205 nan 8.380 nan 0.000 0.423 19 F N 1.482 121.503 119.950 0.118 0.000 2.095 19 F HA -0.187 4.337 4.527 -0.005 0.000 0.298 19 F C 2.163 178.060 175.800 0.161 0.000 1.104 19 F CA 1.093 59.199 58.000 0.177 0.000 1.232 19 F CB -0.296 38.908 39.000 0.339 0.000 0.987 19 F HN -0.190 nan 8.300 nan 0.000 0.475 20 V N 0.798 120.887 119.914 0.291 0.000 2.295 20 V HA -0.341 3.776 4.120 -0.005 0.000 0.246 20 V C 1.927 178.064 176.094 0.071 0.000 1.049 20 V CA 2.466 64.890 62.300 0.207 0.000 1.024 20 V CB -0.979 30.975 31.823 0.218 0.000 0.648 20 V HN 0.403 nan 8.190 nan 0.000 0.447 21 N N -0.381 118.349 118.700 0.051 0.000 2.149 21 N HA -0.212 4.525 4.740 -0.005 0.000 0.188 21 N C 1.959 177.451 175.510 -0.030 0.000 1.019 21 N CA 1.254 54.311 53.050 0.011 0.000 0.857 21 N CB -0.091 38.407 38.487 0.018 0.000 0.997 21 N HN 0.420 nan 8.380 nan 0.000 0.426 22 K N 1.136 121.507 120.400 -0.049 0.000 2.128 22 K HA 0.035 4.352 4.320 -0.005 0.000 0.202 22 K C 1.137 177.713 176.600 -0.041 0.000 1.050 22 K CA 0.825 57.077 56.287 -0.059 0.000 0.966 22 K CB 0.345 32.810 32.500 -0.059 0.000 0.759 22 K HN 0.041 nan 8.250 nan 0.000 0.454 23 K N -0.367 119.925 120.400 -0.180 0.000 2.360 23 K HA 0.200 4.517 4.320 -0.005 0.000 0.196 23 K C 1.666 178.365 176.600 0.165 0.000 1.049 23 K CA 0.128 56.340 56.287 -0.124 0.000 1.049 23 K CB 0.848 32.905 32.500 -0.740 0.000 0.881 23 K HN 0.142 nan 8.250 nan 0.000 0.542 24 I N -0.005 120.639 120.570 0.123 0.000 3.518 24 I HA -0.121 4.046 4.170 -0.005 0.000 0.260 24 I C 2.172 178.317 176.117 0.045 0.000 1.148 24 I CA 0.208 61.645 61.300 0.228 0.000 1.440 24 I CB 0.035 38.232 38.000 0.328 0.000 1.485 24 I HN -0.173 nan 8.210 nan 0.000 0.456 25 V N 0.978 120.899 119.914 0.011 0.000 2.392 25 V HA -0.091 4.026 4.120 -0.005 0.000 0.249 25 V C -0.517 175.447 176.094 -0.217 0.000 1.059 25 V CA 1.694 63.965 62.300 -0.049 0.000 1.051 25 V CB -2.240 29.582 31.823 -0.002 0.000 0.658 25 V HN 0.252 nan 8.190 nan 0.000 0.455 26 P HA 0.073 nan 4.420 nan 0.000 0.223 26 P C 1.086 177.834 177.300 -0.921 0.000 1.151 26 P CA 1.371 64.036 63.100 -0.724 0.000 0.787 26 P CB -0.126 30.923 31.700 -1.085 0.000 0.788 27 F N -1.690 117.950 119.950 -0.516 0.000 2.727 27 F HA 0.388 4.912 4.527 -0.005 0.000 0.302 27 F C 2.235 177.420 175.800 -1.025 0.000 1.107 27 F CA 0.045 57.500 58.000 -0.908 0.000 1.277 27 F CB -1.093 37.078 39.000 -1.381 0.000 1.079 27 F HN -0.196 nan 8.300 nan 0.000 0.594 28 A N 0.453 122.994 122.820 -0.464 0.000 1.908 28 A HA -0.202 4.115 4.320 -0.005 0.000 0.218 28 A C 2.020 179.627 177.584 0.038 0.000 1.181 28 A CA 2.254 54.246 52.037 -0.074 0.000 0.627 28 A CB -0.722 18.346 19.000 0.114 0.000 0.818 28 A HN 0.288 nan 8.150 nan 0.000 0.445 29 D N -1.083 119.288 120.400 -0.049 0.000 2.144 29 D HA -0.174 4.464 4.640 -0.005 0.000 0.200 29 D C 2.105 178.427 176.300 0.036 0.000 0.978 29 D CA 1.616 55.617 54.000 0.001 0.000 0.833 29 D CB -0.230 40.532 40.800 -0.062 0.000 0.961 29 D HN 0.761 nan 8.370 nan 0.000 0.470 30 Q N -0.083 119.697 119.800 -0.034 0.000 2.050 30 Q HA -0.158 4.179 4.340 -0.005 0.000 0.202 30 Q C 2.064 178.191 176.000 0.211 0.000 0.980 30 Q CA 1.195 57.018 55.803 0.032 0.000 0.840 30 Q CB -0.043 28.678 28.738 -0.028 0.000 0.898 30 Q HN 0.246 nan 8.270 nan 0.000 0.424 31 W N 1.152 122.567 121.300 0.192 0.000 2.363 31 W HA -0.131 4.527 4.660 -0.004 0.000 0.296 31 W C 1.811 178.465 176.519 0.226 0.000 1.212 31 W CA 1.289 58.780 57.345 0.242 0.000 1.260 31 W CB -1.088 28.536 29.460 0.274 0.000 1.131 31 W HN 0.434 nan 8.180 nan 0.000 0.530 32 D N -0.509 120.147 120.400 0.427 0.000 2.117 32 D HA -0.161 4.476 4.640 -0.005 0.000 0.198 32 D C 1.679 178.146 176.300 0.279 0.000 0.982 32 D CA 1.598 55.820 54.000 0.370 0.000 0.828 32 D CB -0.314 40.675 40.800 0.316 0.000 0.967 32 D HN 0.113 nan 8.370 nan 0.000 0.464 33 N N -0.325 118.493 118.700 0.196 0.000 2.223 33 N HA -0.128 4.609 4.740 -0.005 0.000 0.185 33 N C 0.931 176.492 175.510 0.083 0.000 1.016 33 N CA 0.810 53.923 53.050 0.106 0.000 0.863 33 N CB 0.038 38.573 38.487 0.080 0.000 0.983 33 N HN 0.323 nan 8.380 nan 0.000 0.429 34 E N 0.370 120.664 120.200 0.156 0.000 2.474 34 E HA 0.084 4.431 4.350 -0.005 0.000 0.195 34 E C -0.637 176.059 176.600 0.160 0.000 1.039 34 E CA -0.201 56.286 56.400 0.145 0.000 0.881 34 E CB 0.126 29.932 29.700 0.176 0.000 0.970 34 E HN 0.303 nan 8.360 nan 0.000 0.486 35 N N 1.562 120.359 118.700 0.162 0.000 2.727 35 N HA -0.244 4.494 4.740 -0.005 0.000 0.249 35 N C -0.648 175.007 175.510 0.242 0.000 1.048 35 N CA 0.477 53.634 53.050 0.178 0.000 0.714 35 N CB -1.297 37.239 38.487 0.081 0.000 0.959 35 N HN 0.366 nan 8.380 nan 0.000 0.544 36 H N 0.511 119.696 119.070 0.192 0.000 2.562 36 H HA 0.230 4.784 4.556 -0.005 0.000 0.314 36 H C -0.625 174.768 175.328 0.108 0.000 1.079 36 H CA -0.678 55.451 56.048 0.135 0.000 1.349 36 H CB 0.464 30.301 29.762 0.126 0.000 1.432 36 H HN 0.141 nan 8.280 nan 0.000 0.479 37 F N 8.998 128.619 119.950 -0.548 0.000 2.404 37 F HA 0.285 4.810 4.527 -0.005 0.000 0.359 37 F C -2.118 173.205 175.800 -0.794 0.000 1.134 37 F CA -3.085 54.636 58.000 -0.464 0.000 1.160 37 F CB 0.997 39.856 39.000 -0.234 0.000 1.186 37 F HN 0.392 nan 8.300 nan 0.000 0.526 38 P HA 0.029 nan 4.420 nan 0.000 0.220 38 P C 0.357 177.109 177.300 -0.914 0.000 1.806 38 P CA 0.193 62.575 63.100 -1.197 0.000 0.976 38 P CB -0.462 30.147 31.700 -1.818 0.000 1.952 39 Y N 2.574 122.228 120.300 -1.077 0.000 2.089 39 Y HA -0.225 4.323 4.550 -0.004 0.000 0.282 39 Y C 2.081 177.773 175.900 -0.347 0.000 1.139 39 Y CA 1.721 59.377 58.100 -0.740 0.000 1.123 39 Y CB 0.010 38.163 38.460 -0.512 0.000 0.980 39 Y HN 0.013 nan 8.280 nan 0.000 0.493 40 E N 0.237 120.297 120.200 -0.233 0.000 2.106 40 E HA -0.164 4.183 4.350 -0.005 0.000 0.192 40 E C 1.932 178.408 176.600 -0.207 0.000 0.984 40 E CA 1.399 57.674 56.400 -0.208 0.000 0.806 40 E CB -0.281 29.405 29.700 -0.024 0.000 0.750 40 E HN 0.757 nan 8.360 nan 0.000 0.458 41 E N -0.210 119.867 120.200 -0.206 0.000 2.435 41 E HA 0.085 4.432 4.350 -0.005 0.000 0.195 41 E C 1.297 177.864 176.600 -0.054 0.000 1.029 41 E CA 0.815 57.143 56.400 -0.119 0.000 0.865 41 E CB 0.499 30.175 29.700 -0.040 0.000 0.833 41 E HN 0.134 nan 8.360 nan 0.000 0.510 42 A N 0.532 123.263 122.820 -0.148 0.000 1.633 42 A HA 0.239 4.556 4.320 -0.005 0.000 0.212 42 A C 2.091 179.680 177.584 0.008 0.000 1.823 42 A CA 0.312 52.394 52.037 0.075 0.000 1.343 42 A CB -0.020 19.051 19.000 0.119 0.000 1.309 42 A HN 0.031 nan 8.150 nan 0.000 0.404 43 V N 1.154 120.957 119.914 -0.185 0.000 2.379 43 V HA -0.145 3.972 4.120 -0.005 0.000 0.245 43 V C 2.592 178.558 176.094 -0.214 0.000 1.044 43 V CA 2.392 64.649 62.300 -0.073 0.000 1.036 43 V CB -0.674 31.125 31.823 -0.040 0.000 0.664 43 V HN 0.571 nan 8.190 nan 0.000 0.453 44 R N 1.049 121.225 120.500 -0.541 0.000 2.075 44 R HA -0.062 4.275 4.340 -0.005 0.000 0.232 44 R C -0.251 175.827 176.300 -0.371 0.000 1.126 44 R CA 1.744 57.509 56.100 -0.559 0.000 0.963 44 R CB -1.800 27.958 30.300 -0.902 0.000 0.858 44 R HN 0.369 nan 8.270 nan 0.000 0.435 45 P HA -0.095 nan 4.420 nan 0.000 0.217 45 P C 1.251 178.193 177.300 -0.596 0.000 1.150 45 P CA 1.593 64.533 63.100 -0.266 0.000 0.832 45 P CB -0.106 31.624 31.700 0.050 0.000 0.787 46 M N -1.426 117.749 119.600 -0.708 0.000 2.132 46 M HA -0.060 4.418 4.480 -0.005 0.000 0.263 46 M C 2.285 177.867 176.300 -1.197 0.000 1.065 46 M CA 2.135 56.762 55.300 -1.121 0.000 1.122 46 M CB -1.446 30.705 32.600 -0.748 0.000 1.365 46 M HN -0.000 nan 8.290 nan 0.000 0.411 47 G N 0.137 108.368 108.800 -0.950 0.000 2.446 47 G HA2 -0.219 3.739 3.960 -0.005 0.000 0.217 47 G HA3 -0.219 3.739 3.960 -0.005 0.000 0.217 47 G C 1.340 175.967 174.900 -0.454 0.000 1.168 47 G CA 0.867 45.587 45.100 -0.635 0.000 0.771 47 G HN 0.483 nan 8.290 nan 0.000 0.551 48 E N -0.148 119.799 120.200 -0.421 0.000 2.085 48 E HA -0.033 4.314 4.350 -0.005 0.000 0.194 48 E C 2.346 178.715 176.600 -0.384 0.000 0.994 48 E CA 0.515 56.720 56.400 -0.325 0.000 0.801 48 E CB -0.174 29.362 29.700 -0.272 0.000 0.743 48 E HN 0.388 nan 8.360 nan 0.000 0.453 49 L N -0.563 120.284 121.223 -0.626 0.000 2.610 49 L HA 0.070 4.407 4.340 -0.005 0.000 0.232 49 L C 1.367 177.887 176.870 -0.583 0.000 1.149 49 L CA 0.428 54.844 54.840 -0.706 0.000 0.872 49 L CB -0.035 41.300 42.059 -1.205 0.000 0.992 49 L HN 0.338 nan 8.230 nan 0.000 0.447 50 G N -1.145 107.373 108.800 -0.470 0.000 2.157 50 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.248 50 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.248 50 G C 0.541 175.415 174.900 -0.043 0.000 0.979 50 G CA 0.034 45.014 45.100 -0.201 0.000 0.650 50 G HN 0.191 nan 8.290 nan 0.000 0.529 51 F N -0.114 119.644 119.950 -0.321 0.000 2.333 51 F HA 0.251 4.775 4.527 -0.005 0.000 0.300 51 F C 2.115 177.902 175.800 -0.021 0.000 1.083 51 F CA 0.245 58.097 58.000 -0.247 0.000 1.395 51 F CB -0.618 38.151 39.000 -0.385 0.000 1.056 51 F HN 0.263 nan 8.300 nan 0.000 0.529 52 F N -0.850 119.158 119.950 0.096 0.000 2.749 52 F HA 0.329 4.853 4.527 -0.005 0.000 0.300 52 F C 2.246 178.043 175.800 -0.005 0.000 1.103 52 F CA -0.088 57.938 58.000 0.043 0.000 1.342 52 F CB -1.117 37.910 39.000 0.044 0.000 1.098 52 F HN -0.098 nan 8.300 nan 0.000 0.586 53 G N -0.472 108.419 108.800 0.151 0.000 3.434 53 G HA2 0.028 3.985 3.960 -0.005 0.000 0.258 53 G HA3 0.028 3.985 3.960 -0.005 0.000 0.258 53 G C 1.413 176.312 174.900 -0.001 0.000 1.128 53 G CA 0.694 45.835 45.100 0.068 0.000 0.792 53 G HN 0.324 nan 8.290 nan 0.000 0.539 54 T N -1.301 113.231 114.554 -0.037 0.000 2.915 54 T HA -0.150 4.197 4.350 -0.005 0.000 0.269 54 T C 2.202 176.792 174.700 -0.182 0.000 1.071 54 T CA 1.597 63.642 62.100 -0.092 0.000 1.132 54 T CB -0.261 68.549 68.868 -0.096 0.000 0.878 54 T HN 0.475 nan 8.240 nan 0.000 0.479 55 V N -1.396 118.338 119.914 -0.301 0.000 3.649 55 V HA 0.442 4.559 4.120 -0.005 0.000 0.275 55 V C 0.492 176.530 176.094 -0.093 0.000 1.281 55 V CA -0.657 61.389 62.300 -0.423 0.000 1.143 55 V CB -0.849 30.339 31.823 -1.058 0.000 0.892 55 V HN 0.333 nan 8.190 nan 0.000 0.441 56 I N 1.822 122.380 120.570 -0.019 0.000 2.377 56 I HA 0.543 4.710 4.170 -0.005 0.000 0.293 56 I C -2.549 173.615 176.117 0.079 0.000 0.987 56 I CA -2.561 58.782 61.300 0.072 0.000 1.185 56 I CB 1.376 39.428 38.000 0.086 0.000 1.341 56 I HN 0.071 nan 8.210 nan 0.000 0.455 57 P HA 0.099 nan 4.420 nan 0.000 0.269 57 P C 0.661 178.005 177.300 0.074 0.000 1.215 57 P CA -0.055 63.109 63.100 0.106 0.000 0.780 57 P CB 0.743 32.543 31.700 0.166 0.000 0.898 58 E N 1.482 121.692 120.200 0.017 0.000 2.118 58 E HA -0.283 4.064 4.350 -0.005 0.000 0.195 58 E C 1.657 178.226 176.600 -0.053 0.000 0.992 58 E CA 1.216 57.608 56.400 -0.013 0.000 0.804 58 E CB -0.140 29.544 29.700 -0.027 0.000 0.741 58 E HN 0.654 nan 8.360 nan 0.000 0.458 59 E N 0.485 120.617 120.200 -0.113 0.000 2.171 59 E HA -0.223 4.124 4.350 -0.005 0.000 0.197 59 E C 0.641 176.985 176.600 -0.427 0.000 0.997 59 E CA 1.145 57.367 56.400 -0.296 0.000 0.810 59 E CB -0.045 29.404 29.700 -0.418 0.000 0.738 59 E HN 0.362 nan 8.360 nan 0.000 0.467 60 Y N -0.703 119.591 120.300 -0.009 0.000 2.708 60 Y HA 0.365 4.913 4.550 -0.005 0.000 0.287 60 Y C 1.075 176.972 175.900 -0.004 0.000 1.145 60 Y CA 0.154 58.252 58.100 -0.004 0.000 1.249 60 Y CB 1.075 39.538 38.460 0.005 0.000 1.152 60 Y HN 0.207 nan 8.280 nan 0.000 0.532 61 G N -0.238 108.602 108.800 0.065 0.000 2.137 61 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.237 61 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.237 61 G C 0.642 175.565 174.900 0.039 0.000 1.002 61 G CA 0.042 45.162 45.100 0.034 0.000 0.702 61 G HN 0.761 nan 8.290 nan 0.000 0.515 62 G N -1.349 107.484 108.800 0.054 0.000 2.702 62 G HA2 0.614 4.571 3.960 -0.005 0.000 0.254 62 G HA3 0.614 4.571 3.960 -0.005 0.000 0.254 62 G C 0.578 175.486 174.900 0.013 0.000 1.380 62 G CA 0.336 45.460 45.100 0.041 0.000 1.042 62 G HN 0.092 nan 8.290 nan 0.000 0.557 63 E N -0.420 119.783 120.200 0.006 0.000 2.431 63 E HA 0.123 4.470 4.350 -0.005 0.000 0.200 63 E C 1.612 178.208 176.600 -0.007 0.000 0.995 63 E CA 0.550 56.947 56.400 -0.005 0.000 0.915 63 E CB 0.341 30.038 29.700 -0.006 0.000 0.930 63 E HN 0.852 nan 8.360 nan 0.000 0.496 64 G N 3.040 111.838 108.800 -0.003 0.000 2.421 64 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.300 64 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.300 64 G C 0.276 175.171 174.900 -0.009 0.000 0.974 64 G CA 0.646 45.746 45.100 -0.000 0.000 1.062 64 G HN 0.139 nan 8.290 nan 0.000 0.514 65 M N -0.092 119.495 119.600 -0.022 0.000 2.238 65 M HA 0.159 4.637 4.480 -0.005 0.000 0.347 65 M C 1.273 177.568 176.300 -0.008 0.000 1.173 65 M CA -0.434 54.854 55.300 -0.020 0.000 1.147 65 M CB 0.401 32.981 32.600 -0.034 0.000 1.547 65 M HN 0.069 nan 8.290 nan 0.000 0.455 66 D N 1.390 121.791 120.400 0.001 0.000 2.123 66 D HA -0.143 4.495 4.640 -0.005 0.000 0.196 66 D C 0.392 176.714 176.300 0.037 0.000 0.992 66 D CA 1.658 55.668 54.000 0.018 0.000 0.833 66 D CB 0.127 40.933 40.800 0.010 0.000 0.954 66 D HN 0.604 nan 8.370 nan 0.000 0.455 67 Q N -0.065 119.745 119.800 0.017 0.000 2.824 67 Q HA 0.390 4.727 4.340 -0.005 0.000 0.371 67 Q C 1.224 177.226 176.000 0.003 0.000 1.071 67 Q CA -0.346 55.475 55.803 0.031 0.000 1.064 67 Q CB 1.108 29.848 28.738 0.003 0.000 1.332 67 Q HN 0.105 nan 8.270 nan 0.000 0.445 68 G N 0.178 108.963 108.800 -0.025 0.000 2.442 68 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.219 68 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.219 68 G C 0.628 175.366 174.900 -0.270 0.000 1.141 68 G CA 0.408 45.400 45.100 -0.179 0.000 0.763 68 G HN 0.545 nan 8.290 nan 0.000 0.554 69 W N -0.280 120.984 121.300 -0.059 0.000 2.443 69 W HA 0.212 4.869 4.660 -0.005 0.000 0.296 69 W C 2.334 178.814 176.519 -0.066 0.000 1.202 69 W CA 0.120 57.419 57.345 -0.077 0.000 1.312 69 W CB -0.474 28.939 29.460 -0.078 0.000 1.120 69 W HN 0.165 nan 8.180 nan 0.000 0.536 70 L N 1.092 122.386 121.223 0.119 0.000 2.093 70 L HA -0.029 4.309 4.340 -0.005 0.000 0.208 70 L C 2.305 179.124 176.870 -0.084 0.000 1.085 70 L CA 2.315 57.138 54.840 -0.028 0.000 0.755 70 L CB -1.294 40.704 42.059 -0.101 0.000 0.904 70 L HN -0.031 nan 8.230 nan 0.000 0.435 71 A N -0.393 122.386 122.820 -0.069 0.000 1.902 71 A HA -0.131 4.186 4.320 -0.005 0.000 0.217 71 A C 2.461 180.009 177.584 -0.059 0.000 1.181 71 A CA 1.883 53.873 52.037 -0.079 0.000 0.623 71 A CB -1.180 17.774 19.000 -0.076 0.000 0.818 71 A HN 0.557 nan 8.150 nan 0.000 0.443 72 A N -1.415 121.369 122.820 -0.061 0.000 1.933 72 A HA -0.092 4.225 4.320 -0.005 0.000 0.218 72 A C 2.078 179.688 177.584 0.044 0.000 1.175 72 A CA 2.073 54.093 52.037 -0.029 0.000 0.628 72 A CB -0.431 18.501 19.000 -0.114 0.000 0.814 72 A HN 0.411 nan 8.150 nan 0.000 0.444 73 M N -0.449 119.193 119.600 0.071 0.000 2.200 73 M HA 0.087 4.564 4.480 -0.005 0.000 0.265 73 M C 2.005 178.373 176.300 0.113 0.000 1.066 73 M CA 0.736 56.109 55.300 0.122 0.000 1.127 73 M CB -1.169 31.537 32.600 0.178 0.000 1.379 73 M HN 0.402 nan 8.290 nan 0.000 0.420 74 I N -0.881 119.716 120.570 0.045 0.000 2.226 74 I HA -0.273 3.894 4.170 -0.005 0.000 0.245 74 I C 2.232 178.354 176.117 0.009 0.000 1.100 74 I CA 0.855 62.175 61.300 0.033 0.000 1.374 74 I CB -0.352 37.616 38.000 -0.054 0.000 1.057 74 I HN 0.009 nan 8.210 nan 0.000 0.413 75 V N 0.294 120.198 119.914 -0.016 0.000 2.295 75 V HA -0.308 3.809 4.120 -0.005 0.000 0.246 75 V C 2.676 178.798 176.094 0.046 0.000 1.049 75 V CA 2.531 64.809 62.300 -0.036 0.000 1.024 75 V CB -0.891 30.926 31.823 -0.010 0.000 0.648 75 V HN 0.599 nan 8.190 nan 0.000 0.447 76 T N -1.072 113.533 114.554 0.085 0.000 2.821 76 T HA -0.252 4.095 4.350 -0.005 0.000 0.267 76 T C 1.851 176.605 174.700 0.090 0.000 1.046 76 T CA 2.021 64.188 62.100 0.112 0.000 1.139 76 T CB -0.215 68.728 68.868 0.126 0.000 0.871 76 T HN 0.611 nan 8.240 nan 0.000 0.454 77 E N -0.121 120.123 120.200 0.074 0.000 2.051 77 E HA -0.166 4.181 4.350 -0.005 0.000 0.192 77 E C 2.306 178.926 176.600 0.034 0.000 0.991 77 E CA 1.251 57.677 56.400 0.044 0.000 0.799 77 E CB -0.022 29.720 29.700 0.070 0.000 0.748 77 E HN 0.518 nan 8.360 nan 0.000 0.449 78 E N 0.445 120.668 120.200 0.038 0.000 2.110 78 E HA -0.163 4.184 4.350 -0.005 0.000 0.193 78 E C 2.224 178.868 176.600 0.073 0.000 0.988 78 E CA 0.755 57.175 56.400 0.033 0.000 0.804 78 E CB -0.210 29.486 29.700 -0.007 0.000 0.745 78 E HN 0.435 nan 8.360 nan 0.000 0.458 79 I N 1.006 121.637 120.570 0.102 0.000 2.252 79 I HA -0.230 3.937 4.170 -0.005 0.000 0.245 79 I C 2.438 178.651 176.117 0.160 0.000 1.102 79 I CA 1.083 62.488 61.300 0.175 0.000 1.385 79 I CB -0.294 37.844 38.000 0.229 0.000 1.064 79 I HN -0.013 nan 8.210 nan 0.000 0.414 80 A N 0.569 123.456 122.820 0.112 0.000 1.969 80 A HA -0.209 4.108 4.320 -0.005 0.000 0.218 80 A C 2.428 180.022 177.584 0.017 0.000 1.169 80 A CA 1.321 53.407 52.037 0.082 0.000 0.635 80 A CB -0.610 18.407 19.000 0.027 0.000 0.810 80 A HN 0.338 nan 8.150 nan 0.000 0.445 81 R N -0.496 120.000 120.500 -0.007 0.000 2.127 81 R HA -0.127 4.210 4.340 -0.005 0.000 0.238 81 R C 2.080 178.391 176.300 0.018 0.000 1.134 81 R CA 1.532 57.600 56.100 -0.053 0.000 0.975 81 R CB -0.455 29.828 30.300 -0.028 0.000 0.865 81 R HN 0.482 nan 8.270 nan 0.000 0.447 82 G N -1.126 107.735 108.800 0.102 0.000 2.408 82 G HA2 -0.065 3.892 3.960 -0.005 0.000 0.213 82 G HA3 -0.065 3.892 3.960 -0.005 0.000 0.213 82 G C 0.045 175.080 174.900 0.225 0.000 1.177 82 G CA 0.476 45.673 45.100 0.163 0.000 0.802 82 G HN 0.300 nan 8.290 nan 0.000 0.533 83 S N -1.479 114.363 115.700 0.236 0.000 2.605 83 S HA 0.397 4.865 4.470 -0.005 0.000 0.279 83 S C 0.694 175.444 174.600 0.250 0.000 1.166 83 S CA 0.342 58.710 58.200 0.280 0.000 0.975 83 S CB 1.263 64.669 63.200 0.344 0.000 1.111 83 S HN 0.187 nan 8.310 nan 0.000 0.465 84 S N 4.108 119.951 115.700 0.238 0.000 2.359 84 S HA -0.118 4.350 4.470 -0.005 0.000 0.224 84 S C 2.187 176.927 174.600 0.234 0.000 1.035 84 S CA 2.098 60.448 58.200 0.250 0.000 1.018 84 S CB -0.588 62.792 63.200 0.299 0.000 0.876 84 S HN 1.111 nan 8.310 nan 0.000 0.448 85 A N 0.827 123.776 122.820 0.215 0.000 1.986 85 A HA -0.034 4.283 4.320 -0.005 0.000 0.220 85 A C 2.045 179.756 177.584 0.212 0.000 1.171 85 A CA 1.567 53.716 52.037 0.187 0.000 0.640 85 A CB -0.692 18.430 19.000 0.203 0.000 0.811 85 A HN 0.532 nan 8.150 nan 0.000 0.451 86 L N -0.157 121.218 121.223 0.253 0.000 2.156 86 L HA -0.093 4.244 4.340 -0.005 0.000 0.208 86 L C 2.533 179.548 176.870 0.242 0.000 1.095 86 L CA 1.974 56.974 54.840 0.267 0.000 0.770 86 L CB -0.721 41.528 42.059 0.316 0.000 0.914 86 L HN 0.635 nan 8.230 nan 0.000 0.439 87 R N -0.717 119.916 120.500 0.222 0.000 2.159 87 R HA -0.109 4.228 4.340 -0.005 0.000 0.237 87 R C 1.786 178.170 176.300 0.140 0.000 1.131 87 R CA 1.521 57.738 56.100 0.195 0.000 0.982 87 R CB -1.754 28.663 30.300 0.195 0.000 0.868 87 R HN 0.130 nan 8.270 nan 0.000 0.453 88 V N 1.291 121.282 119.914 0.128 0.000 2.380 88 V HA -0.260 3.857 4.120 -0.005 0.000 0.251 88 V C 2.210 178.318 176.094 0.023 0.000 1.063 88 V CA 2.066 64.411 62.300 0.075 0.000 1.055 88 V CB -0.627 31.226 31.823 0.051 0.000 0.657 88 V HN 0.409 nan 8.190 nan 0.000 0.455 89 Q N -0.876 118.930 119.800 0.009 0.000 2.291 89 Q HA -0.164 4.173 4.340 -0.005 0.000 0.206 89 Q C 2.174 177.876 176.000 -0.498 0.000 0.976 89 Q CA 1.100 56.826 55.803 -0.129 0.000 0.875 89 Q CB -0.570 28.175 28.738 0.011 0.000 0.927 89 Q HN 0.517 nan 8.270 nan 0.000 0.450 90 L N 1.613 122.556 121.223 -0.466 0.000 1.994 90 L HA -0.162 4.175 4.340 -0.005 0.000 0.208 90 L C 1.610 178.379 176.870 -0.168 0.000 1.071 90 L CA 1.821 56.387 54.840 -0.457 0.000 0.745 90 L CB -1.066 40.927 42.059 -0.110 0.000 0.892 90 L HN 0.116 nan 8.230 nan 0.000 0.431 91 N N -0.940 117.759 118.700 -0.001 0.000 2.120 91 N HA -0.168 4.570 4.740 -0.005 0.000 0.188 91 N C 1.787 177.443 175.510 0.242 0.000 1.024 91 N CA 1.549 54.698 53.050 0.165 0.000 0.852 91 N CB -0.252 38.404 38.487 0.281 0.000 1.003 91 N HN 0.281 nan 8.380 nan 0.000 0.424 92 M N 0.629 120.299 119.600 0.116 0.000 2.067 92 M HA -0.087 4.390 4.480 -0.005 0.000 0.260 92 M C 1.776 178.130 176.300 0.090 0.000 1.069 92 M CA 1.462 56.820 55.300 0.096 0.000 1.117 92 M CB -1.069 31.527 32.600 -0.007 0.000 1.334 92 M HN 0.023 nan 8.290 nan 0.000 0.407 93 E N -0.467 119.725 120.200 -0.013 0.000 2.076 93 E HA -0.040 4.307 4.350 -0.005 0.000 0.190 93 E C 2.111 178.760 176.600 0.081 0.000 0.979 93 E CA 0.994 57.418 56.400 0.040 0.000 0.807 93 E CB 0.151 29.852 29.700 0.001 0.000 0.761 93 E HN 0.275 nan 8.360 nan 0.000 0.454 94 V N -0.900 119.039 119.914 0.042 0.000 3.134 94 V HA 0.051 4.168 4.120 -0.005 0.000 0.222 94 V C 1.904 178.063 176.094 0.109 0.000 1.247 94 V CA 0.098 62.446 62.300 0.080 0.000 1.281 94 V CB -0.369 31.488 31.823 0.057 0.000 1.169 94 V HN 0.092 nan 8.190 nan 0.000 0.512 95 L N 1.019 122.281 121.223 0.066 0.000 2.131 95 L HA -0.011 4.326 4.340 -0.005 0.000 0.210 95 L C 2.077 179.025 176.870 0.129 0.000 1.092 95 L CA 1.907 56.796 54.840 0.083 0.000 0.759 95 L CB -0.613 41.497 42.059 0.084 0.000 0.903 95 L HN 0.548 nan 8.230 nan 0.000 0.435 96 G N -2.888 105.951 108.800 0.065 0.000 3.277 96 G HA2 0.086 4.043 3.960 -0.005 0.000 0.243 96 G HA3 0.086 4.043 3.960 -0.005 0.000 0.243 96 G C 0.752 175.675 174.900 0.039 0.000 1.107 96 G CA 0.244 45.221 45.100 -0.206 0.000 0.771 96 G HN 0.340 nan 8.290 nan 0.000 0.544 97 C N -1.231 118.164 119.300 0.158 0.000 3.162 97 C HA 0.612 5.069 4.460 -0.005 0.000 0.220 97 C C 3.050 178.107 174.990 0.112 0.000 2.475 97 C CA 1.529 60.635 59.018 0.145 0.000 1.361 97 C CB -0.068 27.770 27.740 0.163 0.000 1.251 97 C HN 0.379 nan 8.230 nan 0.000 0.734 98 A N -0.481 122.413 122.820 0.124 0.000 1.917 98 A HA -0.214 4.103 4.320 -0.005 0.000 0.219 98 A C 1.959 179.591 177.584 0.081 0.000 1.182 98 A CA 2.411 54.511 52.037 0.105 0.000 0.633 98 A CB -1.226 17.848 19.000 0.122 0.000 0.819 98 A HN 0.859 nan 8.150 nan 0.000 0.448 99 Y N 0.409 120.722 120.300 0.022 0.000 2.242 99 Y HA -0.134 4.413 4.550 -0.004 0.000 0.291 99 Y C 2.910 178.843 175.900 0.055 0.000 1.137 99 Y CA 2.174 60.282 58.100 0.013 0.000 1.181 99 Y CB -0.509 37.957 38.460 0.009 0.000 0.989 99 Y HN 0.353 nan 8.280 nan 0.000 0.527 100 T N -0.326 114.315 114.554 0.145 0.000 2.821 100 T HA -0.158 4.189 4.350 -0.005 0.000 0.267 100 T C 1.898 176.645 174.700 0.079 0.000 1.046 100 T CA 1.840 64.040 62.100 0.167 0.000 1.139 100 T CB -0.521 68.490 68.868 0.238 0.000 0.871 100 T HN 0.401 nan 8.240 nan 0.000 0.454 101 I N 0.646 121.222 120.570 0.010 0.000 2.179 101 I HA -0.079 4.088 4.170 -0.005 0.000 0.242 101 I C 2.410 178.454 176.117 -0.123 0.000 1.088 101 I CA 0.977 62.264 61.300 -0.021 0.000 1.357 101 I CB -0.472 37.531 38.000 0.006 0.000 1.051 101 I HN 0.264 nan 8.210 nan 0.000 0.409 102 L N 0.423 121.506 121.223 -0.233 0.000 2.081 102 L HA -0.253 4.084 4.340 -0.005 0.000 0.212 102 L C 2.402 179.030 176.870 -0.402 0.000 1.080 102 L CA 2.166 56.773 54.840 -0.388 0.000 0.754 102 L CB -0.707 41.086 42.059 -0.443 0.000 0.893 102 L HN 0.207 nan 8.230 nan 0.000 0.433 103 T N -2.070 112.206 114.554 -0.465 0.000 2.894 103 T HA -0.064 4.283 4.350 -0.005 0.000 0.258 103 T C 1.055 175.424 174.700 -0.552 0.000 1.043 103 T CA 1.665 63.400 62.100 -0.608 0.000 1.141 103 T CB -0.219 68.153 68.868 -0.827 0.000 0.873 103 T HN 0.359 nan 8.240 nan 0.000 0.449 104 Y N 0.472 120.710 120.300 -0.104 0.000 2.453 104 Y HA 0.488 5.035 4.550 -0.005 0.000 0.247 104 Y C 1.457 177.319 175.900 -0.063 0.000 1.124 104 Y CA -1.132 56.928 58.100 -0.068 0.000 1.243 104 Y CB 0.256 38.677 38.460 -0.065 0.000 1.213 104 Y HN 0.148 nan 8.280 nan 0.000 0.523 105 G N 0.548 109.378 108.800 0.049 0.000 2.476 105 G HA2 0.383 4.340 3.960 -0.005 0.000 0.286 105 G HA3 0.383 4.340 3.960 -0.005 0.000 0.286 105 G C 0.019 174.936 174.900 0.030 0.000 1.177 105 G CA -0.354 44.771 45.100 0.042 0.000 0.870 105 G HN 0.176 nan 8.290 nan 0.000 0.528 106 S N -0.087 115.648 115.700 0.058 0.000 2.589 106 S HA 0.050 4.517 4.470 -0.005 0.000 0.265 106 S C 1.273 175.907 174.600 0.056 0.000 1.342 106 S CA 0.331 58.567 58.200 0.060 0.000 1.005 106 S CB 1.402 64.649 63.200 0.079 0.000 0.909 106 S HN 0.692 nan 8.310 nan 0.000 0.555 107 E N 1.647 121.885 120.200 0.064 0.000 2.130 107 E HA -0.165 4.183 4.350 -0.005 0.000 0.196 107 E C 2.037 178.696 176.600 0.099 0.000 0.998 107 E CA 1.952 58.407 56.400 0.090 0.000 0.806 107 E CB -0.934 28.822 29.700 0.093 0.000 0.738 107 E HN 0.808 nan 8.360 nan 0.000 0.459 108 A N 0.147 123.018 122.820 0.083 0.000 1.930 108 A HA -0.099 4.218 4.320 -0.005 0.000 0.217 108 A C 2.314 179.947 177.584 0.082 0.000 1.175 108 A CA 1.301 53.383 52.037 0.075 0.000 0.627 108 A CB -0.592 18.449 19.000 0.068 0.000 0.815 108 A HN 0.346 nan 8.150 nan 0.000 0.443 109 L N -0.820 120.476 121.223 0.122 0.000 2.056 109 L HA -0.175 4.162 4.340 -0.005 0.000 0.207 109 L C 2.599 179.587 176.870 0.197 0.000 1.078 109 L CA 1.497 56.467 54.840 0.216 0.000 0.749 109 L CB -0.426 41.778 42.059 0.242 0.000 0.901 109 L HN 0.360 nan 8.230 nan 0.000 0.433 110 K N 0.344 120.795 120.400 0.084 0.000 2.009 110 K HA -0.225 4.092 4.320 -0.005 0.000 0.210 110 K C 2.161 178.824 176.600 0.105 0.000 1.049 110 K CA 1.618 57.890 56.287 -0.026 0.000 0.929 110 K CB -0.128 32.211 32.500 -0.269 0.000 0.714 110 K HN 0.223 nan 8.250 nan 0.000 0.440 111 K N 0.912 121.413 120.400 0.169 0.000 2.097 111 K HA -0.169 4.148 4.320 -0.005 0.000 0.206 111 K C 2.169 178.803 176.600 0.055 0.000 1.049 111 K CA 1.228 57.609 56.287 0.158 0.000 0.933 111 K CB -0.032 32.538 32.500 0.117 0.000 0.717 111 K HN 0.073 nan 8.250 nan 0.000 0.442 112 K N -0.309 120.077 120.400 -0.024 0.000 2.097 112 K HA -0.147 4.170 4.320 -0.005 0.000 0.205 112 K C 1.312 177.803 176.600 -0.181 0.000 1.050 112 K CA 1.484 57.651 56.287 -0.201 0.000 0.938 112 K CB 0.133 32.354 32.500 -0.466 0.000 0.718 112 K HN 0.130 nan 8.250 nan 0.000 0.442 113 Y N -1.419 118.975 120.300 0.158 0.000 2.607 113 Y HA 0.059 4.606 4.550 -0.005 0.000 0.276 113 Y C 1.922 177.910 175.900 0.147 0.000 1.117 113 Y CA -0.135 58.093 58.100 0.214 0.000 1.273 113 Y CB 0.104 38.669 38.460 0.174 0.000 1.282 113 Y HN -0.233 nan 8.280 nan 0.000 0.514 114 V N 1.354 121.407 119.914 0.233 0.000 2.358 114 V HA -0.166 3.951 4.120 -0.005 0.000 0.246 114 V C -0.716 175.456 176.094 0.129 0.000 1.047 114 V CA 1.923 64.311 62.300 0.147 0.000 1.035 114 V CB -1.622 30.218 31.823 0.029 0.000 0.658 114 V HN 0.224 nan 8.190 nan 0.000 0.452 115 P HA -0.138 nan 4.420 nan 0.000 0.215 115 P C 1.615 178.909 177.300 -0.009 0.000 1.153 115 P CA 1.478 64.610 63.100 0.054 0.000 0.853 115 P CB -0.010 31.704 31.700 0.024 0.000 0.788 116 K N -1.013 119.330 120.400 -0.094 0.000 2.167 116 K HA 0.033 4.350 4.320 -0.005 0.000 0.203 116 K C 2.027 178.603 176.600 -0.040 0.000 1.052 116 K CA 0.719 56.851 56.287 -0.260 0.000 0.956 116 K CB -0.480 31.480 32.500 -0.900 0.000 0.735 116 K HN 0.102 nan 8.250 nan 0.000 0.451 117 L N 0.389 121.689 121.223 0.129 0.000 2.056 117 L HA -0.169 4.168 4.340 -0.005 0.000 0.207 117 L C 2.215 179.201 176.870 0.194 0.000 1.078 117 L CA 1.077 56.051 54.840 0.224 0.000 0.749 117 L CB -0.281 41.921 42.059 0.239 0.000 0.901 117 L HN 0.085 nan 8.230 nan 0.000 0.433 118 S N -0.385 115.404 115.700 0.148 0.000 2.399 118 S HA -0.149 4.318 4.470 -0.005 0.000 0.231 118 S C 1.952 176.636 174.600 0.141 0.000 1.022 118 S CA 1.527 59.818 58.200 0.152 0.000 0.983 118 S CB -0.224 63.039 63.200 0.106 0.000 0.803 118 S HN 0.605 nan 8.310 nan 0.000 0.480 119 S N 0.624 116.370 115.700 0.076 0.000 2.575 119 S HA 0.552 5.019 4.470 -0.005 0.000 0.215 119 S C 1.110 175.749 174.600 0.064 0.000 0.966 119 S CA 0.559 58.765 58.200 0.011 0.000 0.911 119 S CB -0.144 63.031 63.200 -0.043 0.000 0.780 119 S HN 0.815 nan 8.310 nan 0.000 0.514 120 A N 0.823 123.768 122.820 0.208 0.000 2.861 120 A HA -0.310 4.007 4.320 -0.005 0.000 0.261 120 A C 1.246 179.007 177.584 0.294 0.000 1.351 120 A CA 1.396 53.616 52.037 0.306 0.000 0.904 120 A CB -2.651 16.573 19.000 0.374 0.000 1.076 120 A HN 0.715 nan 8.150 nan 0.000 0.729 121 E N -1.383 118.914 120.200 0.162 0.000 2.106 121 E HA -0.036 4.312 4.350 -0.005 0.000 0.192 121 E C 0.090 176.868 176.600 0.296 0.000 0.984 121 E CA 0.785 57.273 56.400 0.146 0.000 0.806 121 E CB 0.008 29.663 29.700 -0.076 0.000 0.750 121 E HN 0.637 nan 8.360 nan 0.000 0.458 122 F N 0.533 120.579 119.950 0.159 0.000 2.422 122 F HA 0.401 4.926 4.527 -0.004 0.000 0.333 122 F C 0.225 176.115 175.800 0.151 0.000 1.095 122 F CA -1.143 56.934 58.000 0.128 0.000 1.038 122 F CB 0.969 40.044 39.000 0.125 0.000 1.156 122 F HN -0.129 nan 8.300 nan 0.000 0.483 123 L N 1.682 123.082 121.223 0.295 0.000 2.343 123 L HA 0.773 5.110 4.340 -0.005 0.000 0.275 123 L C 0.614 177.548 176.870 0.107 0.000 1.056 123 L CA -0.447 54.511 54.840 0.197 0.000 0.804 123 L CB 1.370 43.507 42.059 0.130 0.000 1.203 123 L HN 0.743 nan 8.230 nan 0.000 0.440 124 G N -0.013 108.840 108.800 0.089 0.000 3.013 124 G HA2 0.844 4.802 3.960 -0.005 0.000 0.278 124 G HA3 0.844 4.802 3.960 -0.005 0.000 0.278 124 G C -0.907 174.000 174.900 0.013 0.000 1.353 124 G CA -0.318 44.813 45.100 0.053 0.000 1.043 124 G HN 0.883 nan 8.290 nan 0.000 0.523 125 G N -1.995 106.827 108.800 0.037 0.000 2.342 125 G HA2 0.637 4.595 3.960 -0.005 0.000 0.297 125 G HA3 0.637 4.595 3.960 -0.005 0.000 0.297 125 G C -1.757 173.220 174.900 0.129 0.000 1.313 125 G CA -0.457 44.628 45.100 -0.025 0.000 0.830 125 G HN 1.380 nan 8.290 nan 0.000 0.506 126 F N -1.208 118.745 119.950 0.004 0.000 2.607 126 F HA 0.705 5.229 4.527 -0.005 0.000 0.322 126 F C 0.157 175.968 175.800 0.019 0.000 1.176 126 F CA -1.066 56.957 58.000 0.037 0.000 0.977 126 F CB 1.821 40.893 39.000 0.121 0.000 1.242 126 F HN 0.763 nan 8.300 nan 0.000 0.465 127 G N 3.633 112.489 108.800 0.092 0.000 2.571 127 G HA2 0.539 4.496 3.960 -0.005 0.000 0.327 127 G HA3 0.539 4.496 3.960 -0.005 0.000 0.327 127 G C -0.044 174.839 174.900 -0.027 0.000 1.008 127 G CA -0.364 44.692 45.100 -0.074 0.000 1.136 127 G HN 0.833 nan 8.290 nan 0.000 0.444 128 I N 1.087 121.668 120.570 0.018 0.000 3.196 128 I HA 0.062 4.229 4.170 -0.005 0.000 0.248 128 I C 1.239 177.305 176.117 -0.085 0.000 1.105 128 I CA 0.219 61.489 61.300 -0.050 0.000 1.482 128 I CB -0.212 37.736 38.000 -0.087 0.000 1.400 128 I HN 0.176 nan 8.210 nan 0.000 0.464 129 T N 3.513 118.042 114.554 -0.042 0.000 2.934 129 T HA 0.074 4.421 4.350 -0.005 0.000 0.306 129 T C -0.124 174.562 174.700 -0.024 0.000 1.042 129 T CA 0.436 62.529 62.100 -0.012 0.000 1.145 129 T CB 0.166 69.060 68.868 0.042 0.000 0.982 129 T HN 0.206 nan 8.240 nan 0.000 0.544 130 E N 3.306 123.506 120.200 -0.001 0.000 2.378 130 E HA 0.245 4.592 4.350 -0.005 0.000 0.265 130 E C -1.849 174.771 176.600 0.034 0.000 0.932 130 E CA -2.401 53.999 56.400 -0.000 0.000 0.795 130 E CB 1.341 31.049 29.700 0.012 0.000 1.296 130 E HN 0.185 nan 8.360 nan 0.000 0.438 131 P HA -0.184 nan 4.420 nan 0.000 0.217 131 P C 0.231 177.569 177.300 0.063 0.000 1.151 131 P CA 1.452 64.585 63.100 0.054 0.000 0.849 131 P CB 0.208 31.939 31.700 0.051 0.000 0.787 132 D N -2.010 118.423 120.400 0.054 0.000 2.369 132 D HA 0.234 4.871 4.640 -0.005 0.000 0.211 132 D C 0.369 176.699 176.300 0.049 0.000 1.077 132 D CA 0.196 54.227 54.000 0.051 0.000 0.842 132 D CB 0.332 41.160 40.800 0.046 0.000 0.947 132 D HN 0.058 nan 8.370 nan 0.000 0.509 133 A N 0.441 123.290 122.820 0.049 0.000 2.545 133 A HA 0.630 4.948 4.320 -0.005 0.000 0.300 133 A C 0.787 178.394 177.584 0.038 0.000 1.252 133 A CA -0.520 51.543 52.037 0.044 0.000 0.753 133 A CB 1.158 20.185 19.000 0.045 0.000 1.144 133 A HN 0.103 nan 8.150 nan 0.000 0.457 134 G N 0.414 109.237 108.800 0.037 0.000 2.606 134 G HA2 0.245 4.202 3.960 -0.005 0.000 0.213 134 G HA3 0.245 4.202 3.960 -0.005 0.000 0.213 134 G C 1.355 176.268 174.900 0.022 0.000 2.020 134 G CA 0.960 46.078 45.100 0.029 0.000 0.814 134 G HN 0.545 nan 8.290 nan 0.000 0.685 135 S N 0.560 116.272 115.700 0.021 0.000 2.419 135 S HA -0.053 4.414 4.470 -0.005 0.000 0.233 135 S C 1.019 175.646 174.600 0.045 0.000 1.016 135 S CA 0.871 59.087 58.200 0.028 0.000 0.974 135 S CB -0.128 63.084 63.200 0.019 0.000 0.786 135 S HN 0.452 nan 8.310 nan 0.000 0.492 136 D N 1.800 122.226 120.400 0.043 0.000 2.558 136 D HA 0.184 4.821 4.640 -0.005 0.000 0.221 136 D C 0.991 177.332 176.300 0.069 0.000 1.143 136 D CA -0.144 53.891 54.000 0.057 0.000 1.010 136 D CB 0.060 40.888 40.800 0.046 0.000 1.068 136 D HN -0.069 nan 8.370 nan 0.000 0.511 137 V N 2.674 122.640 119.914 0.087 0.000 2.324 137 V HA -0.271 3.847 4.120 -0.005 0.000 0.250 137 V C 2.265 178.383 176.094 0.040 0.000 1.060 137 V CA 1.275 63.594 62.300 0.032 0.000 1.042 137 V CB -0.376 31.450 31.823 0.005 0.000 0.650 137 V HN 0.582 nan 8.190 nan 0.000 0.450 138 M N -0.332 119.344 119.600 0.127 0.000 2.549 138 M HA 0.043 4.520 4.480 -0.005 0.000 0.260 138 M C 1.987 178.421 176.300 0.223 0.000 1.076 138 M CA 1.291 56.700 55.300 0.181 0.000 1.090 138 M CB -1.464 31.264 32.600 0.213 0.000 1.418 138 M HN 0.391 nan 8.290 nan 0.000 0.486 139 A N 0.810 123.714 122.820 0.140 0.000 2.238 139 A HA 0.131 4.448 4.320 -0.005 0.000 0.208 139 A C 1.192 178.854 177.584 0.131 0.000 1.177 139 A CA -0.284 51.821 52.037 0.113 0.000 0.804 139 A CB -0.743 18.298 19.000 0.068 0.000 0.823 139 A HN 0.603 nan 8.150 nan 0.000 0.482 140 M N -0.535 119.165 119.600 0.166 0.000 2.246 140 M HA 0.198 4.675 4.480 -0.005 0.000 0.327 140 M C 0.493 176.943 176.300 0.250 0.000 1.090 140 M CA 1.258 56.655 55.300 0.161 0.000 1.087 140 M CB 0.167 32.820 32.600 0.088 0.000 1.587 140 M HN 0.212 nan 8.290 nan 0.000 0.444 141 S N -0.131 115.675 115.700 0.176 0.000 2.819 141 S HA 0.241 4.708 4.470 -0.005 0.000 0.249 141 S C -0.046 174.662 174.600 0.181 0.000 1.030 141 S CA -0.705 57.590 58.200 0.158 0.000 1.052 141 S CB 0.038 63.285 63.200 0.078 0.000 1.017 141 S HN 0.745 nan 8.310 nan 0.000 0.576 142 S N 3.503 119.328 115.700 0.209 0.000 2.560 142 S HA 0.422 4.889 4.470 -0.005 0.000 0.284 142 S C 0.477 175.227 174.600 0.250 0.000 1.327 142 S CA 0.139 58.481 58.200 0.236 0.000 1.055 142 S CB 0.662 64.065 63.200 0.338 0.000 0.868 142 S HN 0.745 nan 8.310 nan 0.000 0.506 143 T N -0.827 113.838 114.554 0.184 0.000 2.887 143 T HA 0.794 5.141 4.350 -0.005 0.000 0.288 143 T C -0.729 174.019 174.700 0.079 0.000 1.021 143 T CA -1.033 61.163 62.100 0.160 0.000 1.000 143 T CB 1.789 70.728 68.868 0.119 0.000 1.034 143 T HN 0.637 nan 8.240 nan 0.000 0.467 144 A N 1.803 124.671 122.820 0.080 0.000 2.332 144 A HA 0.684 5.001 4.320 -0.005 0.000 0.300 144 A C -0.356 177.347 177.584 0.199 0.000 1.153 144 A CA -0.756 51.271 52.037 -0.017 0.000 0.764 144 A CB 1.004 19.804 19.000 -0.334 0.000 1.174 144 A HN 0.916 nan 8.150 nan 0.000 0.467 145 E N 1.769 122.095 120.200 0.210 0.000 2.179 145 E HA 0.222 4.569 4.350 -0.005 0.000 0.275 145 E C -1.228 175.505 176.600 0.223 0.000 0.945 145 E CA -0.641 55.885 56.400 0.208 0.000 0.792 145 E CB 1.180 30.928 29.700 0.080 0.000 1.125 145 E HN 0.637 nan 8.360 nan 0.000 0.397 146 D N 3.806 124.271 120.400 0.109 0.000 2.344 146 D HA 0.027 4.664 4.640 -0.005 0.000 0.253 146 D C -0.143 175.963 176.300 -0.323 0.000 1.255 146 D CA 0.065 53.873 54.000 -0.319 0.000 0.894 146 D CB 0.587 41.205 40.800 -0.303 0.000 1.067 146 D HN 0.214 nan 8.370 nan 0.000 0.492 147 K N 2.363 122.470 120.400 -0.489 0.000 2.446 147 K HA 0.221 4.538 4.320 -0.005 0.000 0.203 147 K C 1.213 177.531 176.600 -0.469 0.000 1.027 147 K CA 0.188 56.169 56.287 -0.509 0.000 1.166 147 K CB 0.666 32.661 32.500 -0.842 0.000 0.869 147 K HN 0.715 nan 8.250 nan 0.000 0.504 148 G N 2.718 111.265 108.800 -0.421 0.000 5.219 148 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.267 148 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.267 148 G C 0.543 175.272 174.900 -0.285 0.000 1.495 148 G CA 0.408 45.330 45.100 -0.295 0.000 0.988 148 G HN 0.444 nan 8.290 nan 0.000 0.707 149 D N 1.752 122.027 120.400 -0.208 0.000 2.328 149 D HA 0.200 4.837 4.640 -0.005 0.000 0.221 149 D C 0.812 177.090 176.300 -0.038 0.000 1.072 149 D CA 1.171 55.114 54.000 -0.095 0.000 0.850 149 D CB -0.456 40.341 40.800 -0.006 0.000 0.922 149 D HN 1.085 nan 8.370 nan 0.000 0.516 150 H N -3.409 115.509 119.070 -0.253 0.000 3.037 150 H HA 0.304 4.856 4.556 -0.007 0.000 0.336 150 H C -1.672 173.456 175.328 -0.332 0.000 1.323 150 H CA -1.131 54.769 56.048 -0.246 0.000 1.159 150 H CB -0.388 29.281 29.762 -0.155 0.000 1.882 150 H HN -0.087 nan 8.280 nan 0.000 0.535 151 W N 1.640 122.929 121.300 -0.018 0.000 2.315 151 W HA 0.419 5.078 4.660 -0.001 0.000 0.316 151 W C 0.066 176.539 176.519 -0.077 0.000 1.211 151 W CA -0.818 56.455 57.345 -0.119 0.000 1.201 151 W CB 1.140 30.472 29.460 -0.213 0.000 1.184 151 W HN 0.229 nan 8.180 nan 0.000 0.544 152 L N 5.314 126.615 121.223 0.130 0.000 2.280 152 L HA 0.467 4.804 4.340 -0.005 0.000 0.287 152 L C -1.178 175.685 176.870 -0.011 0.000 1.023 152 L CA -0.802 54.088 54.840 0.083 0.000 0.819 152 L CB 0.626 42.727 42.059 0.069 0.000 1.212 152 L HN 0.364 nan 8.230 nan 0.000 0.420 153 L N 5.845 127.016 121.223 -0.086 0.000 2.317 153 L HA 0.545 4.882 4.340 -0.005 0.000 0.281 153 L C -0.074 176.739 176.870 -0.095 0.000 1.024 153 L CA -0.114 54.630 54.840 -0.160 0.000 0.810 153 L CB 1.655 43.513 42.059 -0.336 0.000 1.240 153 L HN 0.567 nan 8.230 nan 0.000 0.427 154 N N 1.485 120.161 118.700 -0.039 0.000 2.277 154 N HA 0.826 5.564 4.740 -0.005 0.000 0.286 154 N C -0.447 175.112 175.510 0.080 0.000 1.140 154 N CA -0.087 52.971 53.050 0.015 0.000 0.799 154 N CB 2.683 41.190 38.487 0.034 0.000 1.596 154 N HN 0.740 nan 8.380 nan 0.000 0.473 155 G N 0.014 108.879 108.800 0.108 0.000 2.315 155 G HA2 0.186 4.144 3.960 -0.005 0.000 0.296 155 G HA3 0.186 4.144 3.960 -0.005 0.000 0.296 155 G C -1.585 173.426 174.900 0.185 0.000 1.289 155 G CA -0.238 44.959 45.100 0.161 0.000 0.996 155 G HN 0.871 nan 8.290 nan 0.000 0.487 156 S N -0.775 115.019 115.700 0.157 0.000 2.588 156 S HA 0.884 5.351 4.470 -0.005 0.000 0.275 156 S C -1.134 173.449 174.600 -0.028 0.000 1.130 156 S CA -0.836 57.387 58.200 0.039 0.000 0.855 156 S CB 2.783 65.971 63.200 -0.019 0.000 1.116 156 S HN 0.795 nan 8.310 nan 0.000 0.472 157 K N 0.529 120.839 120.400 -0.151 0.000 2.340 157 K HA 0.784 5.102 4.320 -0.005 0.000 0.244 157 K C -0.712 175.739 176.600 -0.249 0.000 0.973 157 K CA -0.624 55.564 56.287 -0.164 0.000 0.828 157 K CB 1.895 34.301 32.500 -0.157 0.000 1.226 157 K HN 0.791 nan 8.250 nan 0.000 0.437 158 T N -1.157 113.297 114.554 -0.168 0.000 2.883 158 T HA 0.427 4.774 4.350 -0.005 0.000 0.296 158 T C -1.144 173.512 174.700 -0.074 0.000 1.117 158 T CA -0.326 61.639 62.100 -0.225 0.000 1.006 158 T CB 0.271 69.000 68.868 -0.231 0.000 1.191 158 T HN 0.688 nan 8.240 nan 0.000 0.508 159 W N 1.796 123.024 121.300 -0.120 0.000 5.770 159 W HA -0.132 4.525 4.660 -0.004 0.000 0.389 159 W C -0.305 176.120 176.519 -0.158 0.000 1.469 159 W CA -0.392 56.881 57.345 -0.120 0.000 0.975 159 W CB -1.314 28.087 29.460 -0.098 0.000 2.622 159 W HN 0.356 nan 8.180 nan 0.000 1.500 160 I N 0.981 121.521 120.570 -0.049 0.000 2.312 160 I HA 0.123 4.290 4.170 -0.005 0.000 0.291 160 I C 1.108 177.136 176.117 -0.149 0.000 1.031 160 I CA -0.572 60.651 61.300 -0.128 0.000 1.293 160 I CB 0.568 38.472 38.000 -0.161 0.000 1.403 160 I HN -0.170 nan 8.210 nan 0.000 0.484 161 S N 6.590 122.171 115.700 -0.199 0.000 2.564 161 S HA 0.130 4.598 4.470 -0.005 0.000 0.278 161 S C 0.907 175.368 174.600 -0.233 0.000 1.333 161 S CA -0.154 57.928 58.200 -0.198 0.000 1.048 161 S CB 0.206 63.277 63.200 -0.215 0.000 0.900 161 S HN 0.658 nan 8.310 nan 0.000 0.505 162 N N 0.099 118.654 118.700 -0.241 0.000 2.828 162 N HA -0.235 4.503 4.740 -0.005 0.000 0.248 162 N C 0.964 176.340 175.510 -0.223 0.000 1.044 162 N CA 0.920 53.806 53.050 -0.273 0.000 0.851 162 N CB -1.578 36.777 38.487 -0.220 0.000 1.136 162 N HN 0.702 nan 8.380 nan 0.000 0.572 163 A N 0.119 122.821 122.820 -0.196 0.000 1.903 163 A HA -0.006 4.311 4.320 -0.005 0.000 0.219 163 A C 2.244 179.738 177.584 -0.149 0.000 1.191 163 A CA 2.698 54.638 52.037 -0.162 0.000 0.638 163 A CB -0.804 18.098 19.000 -0.162 0.000 0.823 163 A HN 0.666 nan 8.150 nan 0.000 0.451 164 A N -2.351 120.373 122.820 -0.160 0.000 2.178 164 A HA 0.193 4.510 4.320 -0.005 0.000 0.211 164 A C 1.886 179.376 177.584 -0.157 0.000 1.157 164 A CA 1.310 53.265 52.037 -0.137 0.000 0.780 164 A CB -0.081 18.849 19.000 -0.116 0.000 0.828 164 A HN 0.508 nan 8.150 nan 0.000 0.476 165 Q N -0.387 119.288 119.800 -0.209 0.000 2.396 165 Q HA 0.423 4.760 4.340 -0.005 0.000 0.220 165 Q C 0.969 176.871 176.000 -0.163 0.000 0.900 165 Q CA 0.697 56.371 55.803 -0.215 0.000 0.925 165 Q CB -0.172 28.339 28.738 -0.378 0.000 1.065 165 Q HN 0.505 nan 8.270 nan 0.000 0.535 166 A N 1.365 124.091 122.820 -0.157 0.000 2.540 166 A HA -0.021 4.296 4.320 -0.005 0.000 0.239 166 A C 0.261 177.750 177.584 -0.160 0.000 1.061 166 A CA 0.326 52.286 52.037 -0.128 0.000 0.758 166 A CB 0.113 19.039 19.000 -0.122 0.000 0.991 166 A HN 0.213 nan 8.150 nan 0.000 0.502 167 D N 0.339 120.636 120.400 -0.172 0.000 2.301 167 D HA 0.088 4.725 4.640 -0.005 0.000 0.206 167 D C 0.489 176.579 176.300 -0.351 0.000 0.979 167 D CA 1.338 55.150 54.000 -0.313 0.000 0.874 167 D CB 0.575 41.087 40.800 -0.479 0.000 0.968 167 D HN 0.424 nan 8.370 nan 0.000 0.510 168 V N 0.342 120.111 119.914 -0.241 0.000 2.841 168 V HA 0.656 4.773 4.120 -0.005 0.000 0.310 168 V C -1.935 174.058 176.094 -0.169 0.000 1.090 168 V CA -0.795 61.349 62.300 -0.260 0.000 0.930 168 V CB 2.721 34.361 31.823 -0.306 0.000 1.014 168 V HN -0.057 nan 8.190 nan 0.000 0.425 169 L N 5.646 126.765 121.223 -0.174 0.000 2.455 169 L HA 0.658 4.995 4.340 -0.005 0.000 0.264 169 L C -1.159 175.678 176.870 -0.054 0.000 0.968 169 L CA -0.532 54.266 54.840 -0.069 0.000 0.827 169 L CB 2.090 44.127 42.059 -0.036 0.000 1.317 169 L HN 0.677 nan 8.230 nan 0.000 0.407 170 I N 4.309 124.870 120.570 -0.014 0.000 2.379 170 I HA 0.148 4.315 4.170 -0.005 0.000 0.290 170 I C -0.760 175.282 176.117 -0.125 0.000 1.063 170 I CA -0.001 61.229 61.300 -0.116 0.000 1.351 170 I CB 0.228 38.153 38.000 -0.124 0.000 1.410 170 I HN 0.562 nan 8.210 nan 0.000 0.505 171 Y N 7.253 127.391 120.300 -0.271 0.000 2.328 171 Y HA 0.419 4.967 4.550 -0.004 0.000 0.337 171 Y C -0.923 174.835 175.900 -0.238 0.000 0.966 171 Y CA -0.640 57.369 58.100 -0.151 0.000 1.136 171 Y CB 1.130 39.568 38.460 -0.036 0.000 1.170 171 Y HN 0.386 nan 8.280 nan 0.000 0.470 172 Y N 4.147 124.298 120.300 -0.249 0.000 2.320 172 Y HA 0.717 5.264 4.550 -0.004 0.000 0.334 172 Y C 0.069 175.906 175.900 -0.105 0.000 1.055 172 Y CA -0.409 57.591 58.100 -0.167 0.000 1.143 172 Y CB 1.501 39.799 38.460 -0.270 0.000 1.193 172 Y HN 0.685 nan 8.280 nan 0.000 0.477 173 A N 2.137 125.053 122.820 0.161 0.000 2.589 173 A HA 0.573 4.890 4.320 -0.005 0.000 0.296 173 A C -2.176 175.465 177.584 0.095 0.000 1.062 173 A CA -0.870 51.282 52.037 0.193 0.000 0.686 173 A CB 0.566 19.769 19.000 0.338 0.000 1.282 173 A HN 0.601 nan 8.150 nan 0.000 0.404 174 Y N 1.618 121.997 120.300 0.132 0.000 2.436 174 Y HA 0.228 4.775 4.550 -0.005 0.000 0.336 174 Y C 2.029 177.996 175.900 0.112 0.000 1.049 174 Y CA 1.279 59.438 58.100 0.098 0.000 1.294 174 Y CB 1.072 39.576 38.460 0.072 0.000 1.179 174 Y HN 0.787 nan 8.280 nan 0.000 0.520 175 T N -1.999 112.696 114.554 0.236 0.000 3.067 175 T HA -0.013 4.334 4.350 -0.005 0.000 0.261 175 T C 0.141 174.972 174.700 0.219 0.000 1.110 175 T CA 0.687 62.917 62.100 0.217 0.000 1.113 175 T CB 0.148 69.108 68.868 0.153 0.000 0.917 175 T HN 0.509 nan 8.240 nan 0.000 0.499 176 D N 0.178 120.724 120.400 0.244 0.000 2.634 176 D HA 0.245 4.882 4.640 -0.005 0.000 0.236 176 D C 0.525 176.923 176.300 0.163 0.000 1.323 176 D CA -0.454 53.652 54.000 0.176 0.000 0.884 176 D CB 0.712 41.596 40.800 0.139 0.000 1.496 176 D HN -0.047 nan 8.370 nan 0.000 0.525 177 K N 0.825 121.247 120.400 0.036 0.000 2.160 177 K HA -0.135 4.182 4.320 -0.005 0.000 0.206 177 K C 1.845 178.359 176.600 -0.143 0.000 1.047 177 K CA 1.531 57.660 56.287 -0.264 0.000 0.930 177 K CB 0.135 32.434 32.500 -0.335 0.000 0.720 177 K HN 0.378 nan 8.250 nan 0.000 0.450 178 A N 1.004 123.798 122.820 -0.043 0.000 2.067 178 A HA -0.047 4.271 4.320 -0.005 0.000 0.219 178 A C 2.117 179.709 177.584 0.013 0.000 1.158 178 A CA 1.571 53.598 52.037 -0.017 0.000 0.661 178 A CB -0.400 18.601 19.000 0.001 0.000 0.801 178 A HN 0.322 nan 8.150 nan 0.000 0.452 179 A N -1.216 121.633 122.820 0.049 0.000 2.238 179 A HA 0.436 4.753 4.320 -0.005 0.000 0.208 179 A C 1.774 179.412 177.584 0.089 0.000 1.177 179 A CA 1.266 53.345 52.037 0.070 0.000 0.804 179 A CB -1.237 17.817 19.000 0.089 0.000 0.823 179 A HN 1.846 nan 8.150 nan 0.000 0.482 180 G N 0.270 109.123 108.800 0.087 0.000 2.611 180 G HA2 -0.402 3.555 3.960 -0.005 0.000 0.301 180 G HA3 -0.402 3.555 3.960 -0.005 0.000 0.301 180 G C 1.366 176.396 174.900 0.217 0.000 1.233 180 G CA 1.571 46.740 45.100 0.116 0.000 0.993 180 G HN 1.527 nan 8.290 nan 0.000 0.553 181 S N 0.289 116.081 115.700 0.154 0.000 2.547 181 S HA 0.037 4.504 4.470 -0.005 0.000 0.235 181 S C 1.860 176.521 174.600 0.101 0.000 0.980 181 S CA 1.597 59.883 58.200 0.143 0.000 0.941 181 S CB 0.002 63.267 63.200 0.108 0.000 0.763 181 S HN 0.612 nan 8.310 nan 0.000 0.532 182 R N 0.553 121.112 120.500 0.099 0.000 2.317 182 R HA 0.240 4.577 4.340 -0.005 0.000 0.208 182 R C 1.738 178.090 176.300 0.086 0.000 0.914 182 R CA 0.725 56.868 56.100 0.072 0.000 1.060 182 R CB -0.532 29.804 30.300 0.060 0.000 1.015 182 R HN 0.556 nan 8.270 nan 0.000 0.498 183 G N 0.222 109.119 108.800 0.161 0.000 3.233 183 G HA2 0.080 4.037 3.960 -0.005 0.000 0.234 183 G HA3 0.080 4.037 3.960 -0.005 0.000 0.234 183 G C 0.128 175.115 174.900 0.145 0.000 1.137 183 G CA -0.237 44.991 45.100 0.214 0.000 0.763 183 G HN 0.041 nan 8.290 nan 0.000 0.549 184 L N 1.179 122.342 121.223 -0.100 0.000 2.375 184 L HA 0.699 5.036 4.340 -0.005 0.000 0.271 184 L C -0.157 176.577 176.870 -0.227 0.000 1.107 184 L CA 0.076 54.688 54.840 -0.380 0.000 0.806 184 L CB 1.850 43.603 42.059 -0.510 0.000 1.146 184 L HN -0.059 nan 8.230 nan 0.000 0.447 185 S N 1.633 117.195 115.700 -0.230 0.000 2.632 185 S HA 0.925 5.392 4.470 -0.005 0.000 0.289 185 S C -1.257 173.079 174.600 -0.439 0.000 1.115 185 S CA -0.370 57.605 58.200 -0.375 0.000 0.889 185 S CB 1.860 64.761 63.200 -0.497 0.000 1.116 185 S HN 0.868 nan 8.310 nan 0.000 0.486 186 A N 1.390 123.740 122.820 -0.783 0.000 2.356 186 A HA 0.861 5.178 4.320 -0.005 0.000 0.310 186 A C -1.602 175.390 177.584 -0.988 0.000 1.075 186 A CA -0.452 51.111 52.037 -0.789 0.000 0.746 186 A CB 0.396 18.996 19.000 -0.667 0.000 1.221 186 A HN 0.568 nan 8.150 nan 0.000 0.443 187 F N 1.343 121.084 119.950 -0.348 0.000 2.540 187 F HA 0.484 5.008 4.527 -0.004 0.000 0.317 187 F C 0.034 175.737 175.800 -0.162 0.000 1.104 187 F CA -0.839 57.030 58.000 -0.218 0.000 0.913 187 F CB 2.416 41.313 39.000 -0.171 0.000 1.170 187 F HN 0.278 nan 8.300 nan 0.000 0.450 188 V N 5.169 125.112 119.914 0.048 0.000 2.408 188 V HA 0.365 4.482 4.120 -0.005 0.000 0.267 188 V C 0.174 176.291 176.094 0.038 0.000 1.047 188 V CA -0.431 61.829 62.300 -0.067 0.000 0.937 188 V CB 0.438 32.142 31.823 -0.197 0.000 0.999 188 V HN 0.612 nan 8.190 nan 0.000 0.472 189 I N 1.586 122.128 120.570 -0.046 0.000 2.797 189 I HA 0.711 4.878 4.170 -0.005 0.000 0.307 189 I C -0.366 175.467 176.117 -0.473 0.000 1.033 189 I CA -0.823 60.425 61.300 -0.086 0.000 1.071 189 I CB 2.428 40.433 38.000 0.010 0.000 1.255 189 I HN 0.464 nan 8.210 nan 0.000 0.445 190 E N 4.383 123.919 120.200 -1.107 0.000 2.173 190 E HA 0.280 4.627 4.350 -0.005 0.000 0.249 190 E C -2.159 174.045 176.600 -0.660 0.000 0.923 190 E CA -1.598 54.252 56.400 -0.917 0.000 0.754 190 E CB 1.387 30.454 29.700 -1.055 0.000 1.177 190 E HN 0.507 nan 8.360 nan 0.000 0.430 191 P HA -0.169 nan 4.420 nan 0.000 0.219 191 P C 0.933 178.133 177.300 -0.167 0.000 1.146 191 P CA 0.986 63.960 63.100 -0.209 0.000 0.808 191 P CB 0.304 31.909 31.700 -0.159 0.000 0.779 192 R N -1.748 118.635 120.500 -0.196 0.000 2.280 192 R HA 0.205 4.542 4.340 -0.005 0.000 0.195 192 R C 0.919 177.156 176.300 -0.105 0.000 0.935 192 R CA 0.488 56.509 56.100 -0.132 0.000 1.033 192 R CB -0.439 29.781 30.300 -0.133 0.000 0.964 192 R HN 0.300 nan 8.270 nan 0.000 0.489 193 N N -0.019 118.592 118.700 -0.149 0.000 2.564 193 N HA 0.054 4.792 4.740 -0.005 0.000 0.202 193 N C -0.041 175.554 175.510 0.141 0.000 1.052 193 N CA 0.272 53.297 53.050 -0.042 0.000 0.872 193 N CB 0.124 38.569 38.487 -0.070 0.000 1.303 193 N HN -0.052 nan 8.380 nan 0.000 0.440 194 F N 3.087 123.009 119.950 -0.047 0.000 2.506 194 F HA 0.336 4.861 4.527 -0.003 0.000 0.371 194 F C -1.653 174.114 175.800 -0.055 0.000 1.078 194 F CA -3.047 54.923 58.000 -0.051 0.000 1.195 194 F CB -0.473 38.490 39.000 -0.061 0.000 1.099 194 F HN -0.138 nan 8.300 nan 0.000 0.548 195 P HA 0.243 nan 4.420 nan 0.000 0.268 195 P C 0.679 177.995 177.300 0.028 0.000 1.208 195 P CA 0.651 63.777 63.100 0.043 0.000 0.777 195 P CB 0.615 32.318 31.700 0.004 0.000 0.875 196 G N 0.688 109.496 108.800 0.014 0.000 2.141 196 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.231 196 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.231 196 G C -0.060 174.852 174.900 0.019 0.000 0.984 196 G CA -0.453 44.652 45.100 0.008 0.000 0.660 196 G HN 0.451 nan 8.290 nan 0.000 0.525 197 I N 0.814 121.399 120.570 0.025 0.000 2.377 197 I HA 0.478 4.645 4.170 -0.005 0.000 0.293 197 I C -0.071 176.074 176.117 0.046 0.000 0.987 197 I CA -0.717 60.599 61.300 0.028 0.000 1.185 197 I CB 1.631 39.631 38.000 -0.000 0.000 1.341 197 I HN -0.145 nan 8.210 nan 0.000 0.455 198 K N 3.557 124.020 120.400 0.106 0.000 2.385 198 K HA 0.638 4.955 4.320 -0.005 0.000 0.248 198 K C -0.770 175.950 176.600 0.200 0.000 0.955 198 K CA -0.689 55.684 56.287 0.144 0.000 0.816 198 K CB 2.870 35.473 32.500 0.172 0.000 1.250 198 K HN 0.525 nan 8.250 nan 0.000 0.434 199 T N -0.488 114.152 114.554 0.144 0.000 2.909 199 T HA 0.465 4.813 4.350 -0.005 0.000 0.299 199 T C -1.473 173.294 174.700 0.111 0.000 1.073 199 T CA -0.453 61.700 62.100 0.088 0.000 0.999 199 T CB 1.383 70.241 68.868 -0.017 0.000 1.098 199 T HN 0.459 nan 8.240 nan 0.000 0.477 200 S N 3.044 118.795 115.700 0.084 0.000 2.575 200 S HA 0.437 4.904 4.470 -0.005 0.000 0.278 200 S C -0.780 173.792 174.600 -0.046 0.000 1.139 200 S CA -0.832 57.403 58.200 0.059 0.000 0.954 200 S CB 1.033 64.335 63.200 0.170 0.000 1.054 200 S HN 0.829 nan 8.310 nan 0.000 0.483 201 N N 3.973 122.641 118.700 -0.054 0.000 2.492 201 N HA 0.237 4.974 4.740 -0.005 0.000 0.260 201 N C -1.103 174.330 175.510 -0.129 0.000 1.215 201 N CA 0.212 53.211 53.050 -0.085 0.000 0.923 201 N CB 0.378 38.837 38.487 -0.047 0.000 1.092 201 N HN 0.588 nan 8.380 nan 0.000 0.448 202 L N 2.978 124.092 121.223 -0.182 0.000 2.316 202 L HA 0.322 4.659 4.340 -0.005 0.000 0.280 202 L C 0.038 176.877 176.870 -0.052 0.000 1.006 202 L CA -0.607 54.081 54.840 -0.254 0.000 0.836 202 L CB 1.568 43.199 42.059 -0.713 0.000 1.221 202 L HN 0.463 nan 8.230 nan 0.000 0.418 203 E N 3.808 124.021 120.200 0.022 0.000 2.338 203 E HA 0.288 4.635 4.350 -0.005 0.000 0.272 203 E C -0.741 175.994 176.600 0.224 0.000 1.029 203 E CA -0.233 56.238 56.400 0.119 0.000 0.872 203 E CB 1.478 31.229 29.700 0.085 0.000 1.015 203 E HN 0.419 nan 8.360 nan 0.000 0.417 204 K N 1.586 122.155 120.400 0.283 0.000 2.295 204 K HA 0.183 4.500 4.320 -0.005 0.000 0.239 204 K C 0.645 177.398 176.600 0.254 0.000 0.991 204 K CA -0.786 55.661 56.287 0.267 0.000 0.845 204 K CB 1.411 34.027 32.500 0.194 0.000 1.197 204 K HN 0.236 nan 8.250 nan 0.000 0.441 205 L N 0.500 121.796 121.223 0.121 0.000 2.083 205 L HA -0.024 4.313 4.340 -0.005 0.000 0.209 205 L C 0.616 177.453 176.870 -0.056 0.000 1.083 205 L CA 2.167 57.057 54.840 0.083 0.000 0.752 205 L CB -0.308 41.757 42.059 0.010 0.000 0.899 205 L HN 0.826 nan 8.230 nan 0.000 0.433 206 G N -3.899 104.717 108.800 -0.307 0.000 2.753 206 G HA2 0.365 4.323 3.960 -0.005 0.000 0.303 206 G HA3 0.365 4.323 3.960 -0.005 0.000 0.303 206 G C -0.264 174.332 174.900 -0.506 0.000 1.242 206 G CA 0.046 44.778 45.100 -0.614 0.000 0.810 206 G HN 0.038 nan 8.290 nan 0.000 0.515 207 S N 0.277 115.822 115.700 -0.258 0.000 3.486 207 S HA -0.200 4.267 4.470 -0.005 0.000 0.371 207 S C 1.030 175.628 174.600 -0.004 0.000 1.001 207 S CA 0.996 59.152 58.200 -0.073 0.000 1.164 207 S CB -1.393 61.772 63.200 -0.060 0.000 0.911 207 S HN 0.675 nan 8.310 nan 0.000 0.472 208 H N -0.321 118.832 119.070 0.138 0.000 2.545 208 H HA 0.121 4.674 4.556 -0.005 0.000 0.282 208 H C 1.997 177.425 175.328 0.167 0.000 1.020 208 H CA 1.122 57.255 56.048 0.141 0.000 1.243 208 H CB -0.219 29.629 29.762 0.144 0.000 1.377 208 H HN 0.717 nan 8.280 nan 0.000 0.581 209 A N 0.265 123.261 122.820 0.293 0.000 2.275 209 A HA 0.082 4.399 4.320 -0.005 0.000 0.212 209 A C 1.181 178.933 177.584 0.279 0.000 1.201 209 A CA 0.100 52.311 52.037 0.290 0.000 0.843 209 A CB 0.241 19.437 19.000 0.327 0.000 0.873 209 A HN 0.141 nan 8.150 nan 0.000 0.492 210 S N 2.238 118.047 115.700 0.182 0.000 2.516 210 S HA 0.453 4.920 4.470 -0.005 0.000 0.268 210 S C -2.901 171.700 174.600 0.002 0.000 1.251 210 S CA -1.746 56.509 58.200 0.092 0.000 1.153 210 S CB 0.525 63.768 63.200 0.071 0.000 1.009 210 S HN 0.222 nan 8.310 nan 0.000 0.479 211 P HA 0.236 nan 4.420 nan 0.000 0.271 211 P C -0.527 176.700 177.300 -0.121 0.000 1.218 211 P CA -0.004 63.023 63.100 -0.121 0.000 0.780 211 P CB 0.826 32.376 31.700 -0.250 0.000 0.901 212 T N -0.694 113.823 114.554 -0.062 0.000 2.909 212 T HA 0.816 5.164 4.350 -0.005 0.000 0.299 212 T C -0.226 174.398 174.700 -0.127 0.000 1.073 212 T CA -0.781 61.287 62.100 -0.054 0.000 0.999 212 T CB 2.069 71.007 68.868 0.116 0.000 1.098 212 T HN 0.617 nan 8.240 nan 0.000 0.477 213 G N 0.691 109.380 108.800 -0.184 0.000 2.606 213 G HA2 0.603 4.560 3.960 -0.005 0.000 0.300 213 G HA3 0.603 4.560 3.960 -0.005 0.000 0.300 213 G C -1.751 172.973 174.900 -0.294 0.000 1.360 213 G CA -0.993 43.962 45.100 -0.241 0.000 0.783 213 G HN 0.822 nan 8.290 nan 0.000 0.484 214 E N -0.764 119.247 120.200 -0.314 0.000 2.283 214 E HA 0.622 4.969 4.350 -0.005 0.000 0.267 214 E C -0.851 175.466 176.600 -0.472 0.000 1.045 214 E CA -0.593 55.533 56.400 -0.456 0.000 0.884 214 E CB 2.376 31.731 29.700 -0.574 0.000 1.106 214 E HN 0.202 nan 8.360 nan 0.000 0.408 215 L N 2.599 123.469 121.223 -0.589 0.000 2.381 215 L HA 0.440 4.777 4.340 -0.005 0.000 0.274 215 L C -1.482 175.082 176.870 -0.510 0.000 0.988 215 L CA -0.643 53.975 54.840 -0.369 0.000 0.824 215 L CB 0.864 42.853 42.059 -0.115 0.000 1.263 215 L HN 0.506 nan 8.230 nan 0.000 0.410 216 F N 4.536 124.491 119.950 0.009 0.000 2.449 216 F HA 0.484 5.008 4.527 -0.005 0.000 0.342 216 F C -0.187 175.607 175.800 -0.011 0.000 1.127 216 F CA -0.651 57.355 58.000 0.009 0.000 0.975 216 F CB 1.510 40.505 39.000 -0.009 0.000 1.146 216 F HN 0.089 nan 8.300 nan 0.000 0.444 217 L N 3.291 124.591 121.223 0.128 0.000 2.294 217 L HA 0.361 4.698 4.340 -0.005 0.000 0.283 217 L C -1.009 175.880 176.870 0.033 0.000 1.015 217 L CA -0.440 54.408 54.840 0.013 0.000 0.831 217 L CB 1.478 43.447 42.059 -0.151 0.000 1.217 217 L HN 0.529 nan 8.230 nan 0.000 0.420 218 D N 4.544 124.959 120.400 0.026 0.000 2.427 218 D HA 0.160 4.797 4.640 -0.005 0.000 0.226 218 D C 0.247 176.543 176.300 -0.006 0.000 1.076 218 D CA -0.151 53.858 54.000 0.015 0.000 0.849 218 D CB 0.533 41.342 40.800 0.014 0.000 1.052 218 D HN 0.348 nan 8.370 nan 0.000 0.515 219 N N 2.775 121.470 118.700 -0.009 0.000 2.686 219 N HA -0.150 4.587 4.740 -0.005 0.000 0.261 219 N C -0.805 174.686 175.510 -0.032 0.000 1.001 219 N CA 0.442 53.485 53.050 -0.012 0.000 0.764 219 N CB -0.750 37.735 38.487 -0.004 0.000 0.898 219 N HN 0.211 nan 8.380 nan 0.000 0.544 220 V N 1.027 120.909 119.914 -0.053 0.000 2.488 220 V HA 0.069 4.186 4.120 -0.005 0.000 0.277 220 V C 1.077 177.115 176.094 -0.093 0.000 1.046 220 V CA -0.264 61.994 62.300 -0.071 0.000 0.986 220 V CB 1.219 32.997 31.823 -0.075 0.000 0.989 220 V HN 0.094 nan 8.190 nan 0.000 0.475 221 K N 4.143 124.445 120.400 -0.163 0.000 2.316 221 K HA 0.489 4.806 4.320 -0.005 0.000 0.289 221 K C -0.836 175.542 176.600 -0.369 0.000 1.070 221 K CA -0.315 55.838 56.287 -0.223 0.000 0.928 221 K CB 1.434 33.670 32.500 -0.441 0.000 1.039 221 K HN 0.451 nan 8.250 nan 0.000 0.480 222 V N 5.618 125.428 119.914 -0.173 0.000 2.459 222 V HA 0.236 4.353 4.120 -0.005 0.000 0.295 222 V C -2.222 173.885 176.094 0.023 0.000 1.029 222 V CA -2.569 59.623 62.300 -0.179 0.000 0.874 222 V CB 1.587 33.435 31.823 0.041 0.000 0.985 222 V HN 0.628 nan 8.190 nan 0.000 0.438 223 P HA 0.064 nan 4.420 nan 0.000 0.265 223 P C 0.681 178.147 177.300 0.276 0.000 1.187 223 P CA -0.037 63.125 63.100 0.103 0.000 0.766 223 P CB 0.571 32.345 31.700 0.124 0.000 0.820 224 K N 2.997 123.498 120.400 0.169 0.000 2.063 224 K HA -0.174 4.144 4.320 -0.005 0.000 0.208 224 K C 1.551 178.397 176.600 0.410 0.000 1.048 224 K CA 1.599 58.001 56.287 0.191 0.000 0.928 224 K CB -0.329 32.136 32.500 -0.057 0.000 0.713 224 K HN 0.617 nan 8.250 nan 0.000 0.442 225 E N 0.106 120.461 120.200 0.258 0.000 2.516 225 E HA -0.127 4.220 4.350 -0.005 0.000 0.199 225 E C 0.503 177.255 176.600 0.252 0.000 1.069 225 E CA 0.721 57.257 56.400 0.227 0.000 0.876 225 E CB -0.395 29.401 29.700 0.159 0.000 0.843 225 E HN 0.126 nan 8.360 nan 0.000 0.530 226 N N 0.861 119.753 118.700 0.320 0.000 2.398 226 N HA 0.156 4.893 4.740 -0.005 0.000 0.188 226 N C 0.278 175.911 175.510 0.205 0.000 1.122 226 N CA -0.022 53.203 53.050 0.292 0.000 0.866 226 N CB 0.211 38.907 38.487 0.349 0.000 0.970 226 N HN 0.322 nan 8.380 nan 0.000 0.462 227 I N 1.029 121.702 120.570 0.173 0.000 2.575 227 I HA 0.058 4.226 4.170 -0.005 0.000 0.285 227 I C -0.469 175.546 176.117 -0.170 0.000 1.085 227 I CA -0.432 60.750 61.300 -0.197 0.000 1.403 227 I CB 0.709 38.545 38.000 -0.274 0.000 1.409 227 I HN -0.141 nan 8.210 nan 0.000 0.557 228 L N 8.267 129.296 121.223 -0.324 0.000 2.276 228 L HA 0.433 4.770 4.340 -0.005 0.000 0.286 228 L C 0.957 177.718 176.870 -0.183 0.000 1.061 228 L CA 0.226 54.956 54.840 -0.183 0.000 0.807 228 L CB 0.724 42.658 42.059 -0.207 0.000 1.177 228 L HN 1.018 nan 8.230 nan 0.000 0.429 229 G N 4.172 112.954 108.800 -0.030 0.000 2.556 229 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.283 229 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.283 229 G C -0.129 174.749 174.900 -0.037 0.000 1.177 229 G CA -0.185 44.915 45.100 -0.001 0.000 0.978 229 G HN 0.559 nan 8.290 nan 0.000 0.554 230 K N 1.342 121.709 120.400 -0.055 0.000 2.238 230 K HA 0.537 4.855 4.320 -0.005 0.000 0.239 230 K C -2.599 173.942 176.600 -0.099 0.000 0.987 230 K CA -1.751 54.519 56.287 -0.029 0.000 0.857 230 K CB 1.852 34.359 32.500 0.011 0.000 1.154 230 K HN 0.203 nan 8.250 nan 0.000 0.439 231 P HA -0.022 nan 4.420 nan 0.000 0.264 231 P C 0.414 177.690 177.300 -0.039 0.000 1.193 231 P CA 0.846 63.908 63.100 -0.062 0.000 0.763 231 P CB 0.431 32.189 31.700 0.098 0.000 0.810 232 G N 2.919 111.676 108.800 -0.071 0.000 2.213 232 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.236 232 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.236 232 G C 0.772 175.625 174.900 -0.078 0.000 0.991 232 G CA -0.001 45.074 45.100 -0.043 0.000 0.629 232 G HN 0.466 nan 8.290 nan 0.000 0.517 233 D N 0.828 121.150 120.400 -0.131 0.000 2.349 233 D HA 0.169 4.806 4.640 -0.005 0.000 0.224 233 D C 2.283 178.450 176.300 -0.222 0.000 1.029 233 D CA 1.082 54.987 54.000 -0.158 0.000 0.879 233 D CB -0.541 40.151 40.800 -0.181 0.000 0.906 233 D HN 0.500 nan 8.370 nan 0.000 0.528 234 G N 1.054 109.722 108.800 -0.219 0.000 2.422 234 G HA2 -0.223 3.735 3.960 -0.005 0.000 0.218 234 G HA3 -0.223 3.735 3.960 -0.005 0.000 0.218 234 G C 1.702 176.464 174.900 -0.229 0.000 1.146 234 G CA 0.944 45.922 45.100 -0.204 0.000 0.769 234 G HN 0.357 nan 8.290 nan 0.000 0.547 235 A N 1.294 124.008 122.820 -0.177 0.000 1.877 235 A HA -0.062 4.255 4.320 -0.005 0.000 0.216 235 A C 2.343 179.907 177.584 -0.034 0.000 1.186 235 A CA 2.021 53.993 52.037 -0.109 0.000 0.620 235 A CB -0.477 18.573 19.000 0.084 0.000 0.822 235 A HN 0.463 nan 8.150 nan 0.000 0.443 236 R N -0.155 120.324 120.500 -0.035 0.000 2.075 236 R HA -0.035 4.302 4.340 -0.005 0.000 0.232 236 R C 1.855 178.108 176.300 -0.079 0.000 1.126 236 R CA 1.766 57.866 56.100 -0.000 0.000 0.963 236 R CB -0.539 29.765 30.300 0.008 0.000 0.858 236 R HN 0.468 nan 8.270 nan 0.000 0.435 237 I N 0.598 121.001 120.570 -0.278 0.000 2.142 237 I HA -0.243 3.924 4.170 -0.005 0.000 0.240 237 I C 2.530 178.535 176.117 -0.187 0.000 1.078 237 I CA 1.189 62.258 61.300 -0.385 0.000 1.343 237 I CB -0.366 37.301 38.000 -0.555 0.000 1.046 237 I HN 0.100 nan 8.210 nan 0.000 0.405 238 V N 0.772 120.466 119.914 -0.367 0.000 2.295 238 V HA -0.305 3.812 4.120 -0.005 0.000 0.246 238 V C 2.264 178.012 176.094 -0.577 0.000 1.049 238 V CA 2.081 63.920 62.300 -0.769 0.000 1.024 238 V CB -0.379 30.616 31.823 -1.380 0.000 0.648 238 V HN 0.273 nan 8.190 nan 0.000 0.447 239 F N 0.628 120.438 119.950 -0.233 0.000 2.259 239 F HA 0.068 4.592 4.527 -0.004 0.000 0.298 239 F C 2.390 178.085 175.800 -0.176 0.000 1.088 239 F CA 1.035 58.923 58.000 -0.186 0.000 1.358 239 F CB -0.857 38.054 39.000 -0.149 0.000 1.040 239 F HN 0.297 nan 8.300 nan 0.000 0.505 240 G N -1.128 107.683 108.800 0.019 0.000 2.432 240 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.219 240 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.219 240 G C 1.790 176.572 174.900 -0.196 0.000 1.135 240 G CA 1.103 46.167 45.100 -0.060 0.000 0.767 240 G HN 0.363 nan 8.290 nan 0.000 0.550 241 S N -0.110 115.546 115.700 -0.072 0.000 2.357 241 S HA 0.036 4.503 4.470 -0.005 0.000 0.221 241 S C 2.431 176.941 174.600 -0.150 0.000 1.031 241 S CA 0.802 58.981 58.200 -0.035 0.000 0.982 241 S CB -0.273 62.882 63.200 -0.076 0.000 0.853 241 S HN 0.312 nan 8.310 nan 0.000 0.458 242 L N 1.568 122.686 121.223 -0.175 0.000 2.127 242 L HA -0.114 4.223 4.340 -0.005 0.000 0.211 242 L C 2.220 179.035 176.870 -0.092 0.000 1.089 242 L CA 1.392 56.165 54.840 -0.112 0.000 0.757 242 L CB -0.681 41.351 42.059 -0.044 0.000 0.899 242 L HN 0.432 nan 8.230 nan 0.000 0.434 243 N N -1.647 116.948 118.700 -0.175 0.000 2.381 243 N HA -0.164 4.573 4.740 -0.005 0.000 0.182 243 N C 1.595 176.955 175.510 -0.251 0.000 1.025 243 N CA 0.388 53.301 53.050 -0.228 0.000 0.888 243 N CB 0.095 38.401 38.487 -0.301 0.000 0.965 243 N HN 0.426 nan 8.380 nan 0.000 0.438 244 H N -0.510 118.518 119.070 -0.070 0.000 2.344 244 H HA 0.024 4.577 4.556 -0.005 0.000 0.307 244 H C 2.441 177.801 175.328 0.054 0.000 1.057 244 H CA 1.657 57.679 56.048 -0.043 0.000 1.373 244 H CB -0.715 29.078 29.762 0.052 0.000 1.421 244 H HN 0.296 nan 8.280 nan 0.000 0.532 245 T N -0.510 114.128 114.554 0.141 0.000 2.951 245 T HA -0.090 4.257 4.350 -0.005 0.000 0.268 245 T C 2.070 176.844 174.700 0.124 0.000 1.073 245 T CA 0.979 63.153 62.100 0.122 0.000 1.134 245 T CB 0.101 68.992 68.868 0.039 0.000 0.884 245 T HN 0.170 nan 8.240 nan 0.000 0.479 246 R N 0.103 120.651 120.500 0.080 0.000 2.096 246 R HA 0.039 4.376 4.340 -0.005 0.000 0.235 246 R C 2.318 178.676 176.300 0.098 0.000 1.127 246 R CA 1.002 57.150 56.100 0.080 0.000 0.968 246 R CB -0.465 29.862 30.300 0.045 0.000 0.861 246 R HN 0.384 nan 8.270 nan 0.000 0.440 247 L N 0.235 121.517 121.223 0.098 0.000 2.056 247 L HA -0.082 4.255 4.340 -0.005 0.000 0.207 247 L C 2.278 179.237 176.870 0.148 0.000 1.078 247 L CA 1.991 56.899 54.840 0.113 0.000 0.749 247 L CB -0.711 41.411 42.059 0.105 0.000 0.901 247 L HN 0.143 nan 8.230 nan 0.000 0.433 248 S N -0.855 114.948 115.700 0.172 0.000 2.368 248 S HA -0.180 4.287 4.470 -0.005 0.000 0.225 248 S C 2.182 176.887 174.600 0.175 0.000 1.030 248 S CA 1.219 59.522 58.200 0.171 0.000 0.999 248 S CB -0.437 62.863 63.200 0.167 0.000 0.844 248 S HN 0.635 nan 8.310 nan 0.000 0.459 249 A N 1.575 124.504 122.820 0.182 0.000 1.883 249 A HA 0.061 4.378 4.320 -0.005 0.000 0.217 249 A C 2.498 180.240 177.584 0.265 0.000 1.186 249 A CA 2.123 54.301 52.037 0.235 0.000 0.624 249 A CB -1.536 17.561 19.000 0.162 0.000 0.822 249 A HN 0.791 nan 8.150 nan 0.000 0.444 250 A N -0.197 122.725 122.820 0.169 0.000 1.883 250 A HA 0.071 4.388 4.320 -0.005 0.000 0.217 250 A C 2.528 180.142 177.584 0.051 0.000 1.186 250 A CA 2.474 54.577 52.037 0.110 0.000 0.624 250 A CB -1.115 17.937 19.000 0.086 0.000 0.822 250 A HN 1.196 nan 8.150 nan 0.000 0.444 251 A N -0.688 122.182 122.820 0.083 0.000 1.972 251 A HA 0.143 4.461 4.320 -0.005 0.000 0.219 251 A C 2.385 179.970 177.584 0.002 0.000 1.169 251 A CA 1.870 53.944 52.037 0.062 0.000 0.635 251 A CB -1.307 17.767 19.000 0.124 0.000 0.810 251 A HN 0.753 nan 8.150 nan 0.000 0.446 252 G N -0.462 108.360 108.800 0.036 0.000 2.418 252 G HA2 0.025 3.982 3.960 -0.005 0.000 0.217 252 G HA3 0.025 3.982 3.960 -0.005 0.000 0.217 252 G C 1.519 176.100 174.900 -0.532 0.000 1.158 252 G CA 1.205 46.283 45.100 -0.038 0.000 0.771 252 G HN 0.679 nan 8.290 nan 0.000 0.545 253 G N 0.444 108.751 108.800 -0.822 0.000 2.418 253 G HA2 -0.149 3.808 3.960 -0.005 0.000 0.217 253 G HA3 -0.149 3.808 3.960 -0.005 0.000 0.217 253 G C 1.780 176.399 174.900 -0.467 0.000 1.158 253 G CA 1.167 45.653 45.100 -1.023 0.000 0.771 253 G HN 0.315 nan 8.290 nan 0.000 0.545 254 V N 1.517 121.269 119.914 -0.270 0.000 2.332 254 V HA -0.111 4.006 4.120 -0.005 0.000 0.248 254 V C 3.113 179.096 176.094 -0.186 0.000 1.055 254 V CA 2.139 64.327 62.300 -0.187 0.000 1.038 254 V CB -1.003 30.744 31.823 -0.127 0.000 0.651 254 V HN 0.448 nan 8.190 nan 0.000 0.450 255 G N -0.544 108.149 108.800 -0.178 0.000 2.408 255 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.217 255 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.217 255 G C 1.560 176.331 174.900 -0.215 0.000 1.150 255 G CA 1.023 46.037 45.100 -0.143 0.000 0.776 255 G HN 0.440 nan 8.290 nan 0.000 0.542 256 L N 1.323 122.363 121.223 -0.305 0.000 2.056 256 L HA 0.261 4.598 4.340 -0.005 0.000 0.207 256 L C 3.041 179.702 176.870 -0.348 0.000 1.078 256 L CA 2.035 56.657 54.840 -0.363 0.000 0.749 256 L CB -0.762 41.086 42.059 -0.352 0.000 0.901 256 L HN 0.213 nan 8.230 nan 0.000 0.433 257 A N -0.832 121.823 122.820 -0.275 0.000 1.908 257 A HA -0.314 4.004 4.320 -0.005 0.000 0.218 257 A C 2.281 179.769 177.584 -0.159 0.000 1.181 257 A CA 1.934 53.859 52.037 -0.187 0.000 0.627 257 A CB -0.784 18.120 19.000 -0.159 0.000 0.818 257 A HN 0.602 nan 8.150 nan 0.000 0.445 258 Q N -0.151 119.553 119.800 -0.161 0.000 2.084 258 Q HA -0.066 4.271 4.340 -0.005 0.000 0.202 258 Q C 2.032 177.953 176.000 -0.130 0.000 0.978 258 Q CA 2.222 57.956 55.803 -0.115 0.000 0.844 258 Q CB -0.617 28.065 28.738 -0.093 0.000 0.898 258 Q HN 0.572 nan 8.270 nan 0.000 0.426 259 A N -0.615 122.052 122.820 -0.255 0.000 1.902 259 A HA -0.207 4.110 4.320 -0.005 0.000 0.217 259 A C 2.430 179.868 177.584 -0.244 0.000 1.181 259 A CA 1.507 53.329 52.037 -0.358 0.000 0.623 259 A CB -1.155 17.337 19.000 -0.848 0.000 0.818 259 A HN 0.609 nan 8.150 nan 0.000 0.443 260 C N -1.346 117.798 119.300 -0.260 0.000 2.436 260 C HA -0.088 4.369 4.460 -0.005 0.000 0.277 260 C C 2.531 177.586 174.990 0.108 0.000 1.241 260 C CA 1.168 60.219 59.018 0.055 0.000 1.721 260 C CB -1.435 26.332 27.740 0.045 0.000 2.043 260 C HN 0.692 nan 8.230 nan 0.000 0.472 261 L N 1.630 122.879 121.223 0.044 0.000 2.012 261 L HA -0.156 4.181 4.340 -0.005 0.000 0.210 261 L C 1.995 178.914 176.870 0.082 0.000 1.073 261 L CA 2.169 57.047 54.840 0.063 0.000 0.748 261 L CB -1.121 40.953 42.059 0.025 0.000 0.891 261 L HN 0.282 nan 8.230 nan 0.000 0.431 262 D N -0.093 120.347 120.400 0.066 0.000 2.123 262 D HA -0.184 4.453 4.640 -0.005 0.000 0.196 262 D C 2.169 178.552 176.300 0.139 0.000 0.992 262 D CA 1.699 55.751 54.000 0.085 0.000 0.833 262 D CB -0.282 40.559 40.800 0.069 0.000 0.954 262 D HN 0.534 nan 8.370 nan 0.000 0.455 263 A N 0.799 123.739 122.820 0.200 0.000 1.897 263 A HA 0.055 4.372 4.320 -0.005 0.000 0.215 263 A C 2.296 180.012 177.584 0.220 0.000 1.181 263 A CA 1.985 54.174 52.037 0.254 0.000 0.620 263 A CB -0.655 18.572 19.000 0.378 0.000 0.821 263 A HN 0.227 nan 8.150 nan 0.000 0.443 264 A N 0.055 122.990 122.820 0.192 0.000 1.902 264 A HA -0.081 4.236 4.320 -0.005 0.000 0.217 264 A C 2.113 179.801 177.584 0.173 0.000 1.181 264 A CA 1.499 53.645 52.037 0.181 0.000 0.623 264 A CB -0.621 18.475 19.000 0.159 0.000 0.818 264 A HN 0.480 nan 8.150 nan 0.000 0.443 265 I N -0.535 120.115 120.570 0.133 0.000 2.163 265 I HA -0.298 3.869 4.170 -0.005 0.000 0.243 265 I C 2.575 178.754 176.117 0.103 0.000 1.085 265 I CA 2.034 63.394 61.300 0.099 0.000 1.347 265 I CB -0.208 37.836 38.000 0.073 0.000 1.044 265 I HN 0.390 nan 8.210 nan 0.000 0.408 266 K N 0.102 120.580 120.400 0.130 0.000 2.057 266 K HA -0.253 4.064 4.320 -0.005 0.000 0.207 266 K C 2.334 179.025 176.600 0.151 0.000 1.049 266 K CA 1.553 57.914 56.287 0.124 0.000 0.931 266 K CB -0.244 32.342 32.500 0.143 0.000 0.714 266 K HN 0.198 nan 8.250 nan 0.000 0.440 267 Y N 0.568 120.906 120.300 0.063 0.000 2.263 267 Y HA -0.184 4.363 4.550 -0.005 0.000 0.292 267 Y C 2.096 178.011 175.900 0.024 0.000 1.130 267 Y CA 1.041 59.167 58.100 0.044 0.000 1.179 267 Y CB -0.305 38.181 38.460 0.043 0.000 0.998 267 Y HN 0.155 nan 8.280 nan 0.000 0.532 268 C N 0.444 119.803 119.300 0.099 0.000 2.410 268 C HA -0.191 4.266 4.460 -0.005 0.000 0.281 268 C C 2.181 177.135 174.990 -0.059 0.000 1.318 268 C CA 1.738 60.766 59.018 0.017 0.000 1.776 268 C CB -1.684 26.090 27.740 0.057 0.000 1.942 268 C HN 0.616 nan 8.230 nan 0.000 0.508 269 N N -0.573 118.098 118.700 -0.048 0.000 2.373 269 N HA -0.014 4.723 4.740 -0.005 0.000 0.181 269 N C 1.597 177.046 175.510 -0.102 0.000 1.082 269 N CA 0.461 53.473 53.050 -0.063 0.000 0.885 269 N CB 0.167 38.637 38.487 -0.028 0.000 0.977 269 N HN 0.624 nan 8.380 nan 0.000 0.462 270 E N 0.076 120.179 120.200 -0.161 0.000 2.288 270 E HA 0.091 4.438 4.350 -0.005 0.000 0.200 270 E C 0.379 176.798 176.600 -0.301 0.000 0.880 270 E CA -0.134 56.153 56.400 -0.189 0.000 0.971 270 E CB 0.400 30.020 29.700 -0.133 0.000 0.954 270 E HN -0.006 nan 8.360 nan 0.000 0.489 271 R N 2.265 122.432 120.500 -0.556 0.000 2.442 271 R HA 0.113 4.450 4.340 -0.005 0.000 0.291 271 R C -0.783 175.354 176.300 -0.271 0.000 1.069 271 R CA 0.447 56.208 56.100 -0.566 0.000 1.022 271 R CB 0.260 29.927 30.300 -1.055 0.000 0.976 271 R HN -0.086 nan 8.270 nan 0.000 0.443 272 R N 3.295 123.694 120.500 -0.168 0.000 2.599 272 R HA 0.419 4.756 4.340 -0.005 0.000 0.295 272 R C -0.693 175.596 176.300 -0.019 0.000 0.963 272 R CA -0.944 55.114 56.100 -0.069 0.000 0.883 272 R CB 2.069 32.327 30.300 -0.071 0.000 1.171 272 R HN 0.524 nan 8.270 nan 0.000 0.450 273 Q N 1.737 121.598 119.800 0.101 0.000 2.421 273 Q HA 0.324 4.661 4.340 -0.005 0.000 0.280 273 Q C -0.622 175.516 176.000 0.230 0.000 1.085 273 Q CA -0.816 54.997 55.803 0.016 0.000 0.807 273 Q CB 1.989 30.709 28.738 -0.030 0.000 1.405 273 Q HN 0.607 nan 8.270 nan 0.000 0.419 274 F N 0.482 120.511 119.950 0.132 0.000 3.093 274 F HA -0.249 4.275 4.527 -0.005 0.000 0.287 274 F C 1.115 176.984 175.800 0.115 0.000 0.882 274 F CA 1.238 59.318 58.000 0.132 0.000 1.063 274 F CB -2.016 37.095 39.000 0.184 0.000 1.097 274 F HN 0.928 nan 8.300 nan 0.000 0.604 275 G N -0.491 108.400 108.800 0.151 0.000 2.148 275 G HA2 -0.313 3.645 3.960 -0.005 0.000 0.254 275 G HA3 -0.313 3.645 3.960 -0.005 0.000 0.254 275 G C 0.170 175.101 174.900 0.051 0.000 0.981 275 G CA 0.493 45.643 45.100 0.084 0.000 0.670 275 G HN 0.578 nan 8.290 nan 0.000 0.528 276 K N -0.083 120.351 120.400 0.057 0.000 2.508 276 K HA 0.539 4.857 4.320 -0.005 0.000 0.260 276 K C -2.978 173.550 176.600 -0.120 0.000 0.949 276 K CA -2.383 53.860 56.287 -0.075 0.000 0.834 276 K CB 2.683 35.053 32.500 -0.216 0.000 1.365 276 K HN -0.106 nan 8.250 nan 0.000 0.437 277 P HA 0.018 nan 4.420 nan 0.000 0.268 277 P C 0.638 177.788 177.300 -0.251 0.000 1.204 277 P CA -0.058 62.940 63.100 -0.170 0.000 0.768 277 P CB 0.196 31.804 31.700 -0.153 0.000 0.842 278 I N 0.277 120.789 120.570 -0.096 0.000 2.756 278 I HA -0.048 4.119 4.170 -0.005 0.000 0.262 278 I C 1.804 177.918 176.117 -0.004 0.000 1.225 278 I CA 1.336 62.684 61.300 0.080 0.000 1.472 278 I CB -1.033 37.120 38.000 0.256 0.000 1.094 278 I HN 0.307 nan 8.210 nan 0.000 0.454 279 G N 1.071 109.821 108.800 -0.082 0.000 2.498 279 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.219 279 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.219 279 G C 1.039 175.855 174.900 -0.141 0.000 1.119 279 G CA 0.822 45.881 45.100 -0.067 0.000 0.766 279 G HN 0.380 nan 8.290 nan 0.000 0.552 280 D N -0.274 119.931 120.400 -0.325 0.000 2.317 280 D HA 0.056 4.693 4.640 -0.005 0.000 0.211 280 D C 0.158 176.241 176.300 -0.362 0.000 0.966 280 D CA 0.055 53.824 54.000 -0.384 0.000 0.876 280 D CB -0.059 40.436 40.800 -0.508 0.000 0.927 280 D HN 0.220 nan 8.370 nan 0.000 0.519 281 F N 1.104 121.053 119.950 -0.002 0.000 2.438 281 F HA 0.220 4.744 4.527 -0.005 0.000 0.356 281 F C 1.813 177.601 175.800 -0.020 0.000 1.099 281 F CA -0.503 57.489 58.000 -0.013 0.000 1.185 281 F CB 0.703 39.700 39.000 -0.006 0.000 1.115 281 F HN -0.223 nan 8.300 nan 0.000 0.526 282 Q N 2.046 121.936 119.800 0.150 0.000 2.226 282 Q HA -0.186 4.151 4.340 -0.005 0.000 0.204 282 Q C 1.980 178.007 176.000 0.046 0.000 0.975 282 Q CA 1.439 57.281 55.803 0.066 0.000 0.866 282 Q CB -0.068 28.693 28.738 0.039 0.000 0.915 282 Q HN 0.783 nan 8.270 nan 0.000 0.440 283 M N 0.197 119.828 119.600 0.052 0.000 2.159 283 M HA -0.175 4.302 4.480 -0.005 0.000 0.263 283 M C 1.478 177.771 176.300 -0.012 0.000 1.063 283 M CA 1.066 56.365 55.300 -0.001 0.000 1.110 283 M CB -0.043 32.542 32.600 -0.025 0.000 1.374 283 M HN 0.149 nan 8.290 nan 0.000 0.411 284 N N -0.006 118.726 118.700 0.053 0.000 2.171 284 N HA -0.116 4.621 4.740 -0.005 0.000 0.184 284 N C 1.612 177.134 175.510 0.021 0.000 1.021 284 N CA 1.138 54.213 53.050 0.042 0.000 0.854 284 N CB -0.357 38.199 38.487 0.116 0.000 0.994 284 N HN 0.472 nan 8.380 nan 0.000 0.426 285 Q N 0.555 120.373 119.800 0.031 0.000 2.096 285 Q HA -0.175 4.163 4.340 -0.005 0.000 0.204 285 Q C 1.403 177.408 176.000 0.008 0.000 0.982 285 Q CA 1.259 57.072 55.803 0.017 0.000 0.850 285 Q CB -0.133 28.613 28.738 0.012 0.000 0.901 285 Q HN 0.333 nan 8.270 nan 0.000 0.422 286 D N 0.521 120.917 120.400 -0.006 0.000 2.106 286 D HA -0.181 4.456 4.640 -0.005 0.000 0.191 286 D C 1.848 178.137 176.300 -0.019 0.000 0.997 286 D CA 1.390 55.382 54.000 -0.015 0.000 0.834 286 D CB -0.041 40.739 40.800 -0.034 0.000 0.956 286 D HN 0.220 nan 8.370 nan 0.000 0.448 287 M N -0.188 119.353 119.600 -0.098 0.000 2.086 287 M HA -0.174 4.303 4.480 -0.005 0.000 0.261 287 M C 2.264 178.624 176.300 0.100 0.000 1.067 287 M CA 0.854 56.070 55.300 -0.139 0.000 1.116 287 M CB -0.153 32.209 32.600 -0.396 0.000 1.348 287 M HN 0.092 nan 8.290 nan 0.000 0.407 288 I N 0.658 121.266 120.570 0.062 0.000 2.163 288 I HA -0.254 3.913 4.170 -0.005 0.000 0.243 288 I C 2.753 178.914 176.117 0.074 0.000 1.085 288 I CA 1.787 63.135 61.300 0.080 0.000 1.347 288 I CB -1.687 36.346 38.000 0.055 0.000 1.044 288 I HN 0.238 nan 8.210 nan 0.000 0.408 289 A N 0.330 123.184 122.820 0.055 0.000 1.877 289 A HA -0.246 4.071 4.320 -0.005 0.000 0.216 289 A C 2.262 179.881 177.584 0.059 0.000 1.186 289 A CA 1.605 53.668 52.037 0.044 0.000 0.620 289 A CB -0.712 18.306 19.000 0.030 0.000 0.822 289 A HN 0.538 nan 8.150 nan 0.000 0.443 290 Q N -0.964 118.896 119.800 0.099 0.000 2.084 290 Q HA -0.159 4.178 4.340 -0.005 0.000 0.202 290 Q C 2.221 178.275 176.000 0.090 0.000 0.978 290 Q CA 1.776 57.650 55.803 0.118 0.000 0.844 290 Q CB -0.327 28.549 28.738 0.229 0.000 0.898 290 Q HN 0.733 nan 8.270 nan 0.000 0.426 291 M N 0.199 119.877 119.600 0.129 0.000 2.086 291 M HA -0.168 4.309 4.480 -0.005 0.000 0.261 291 M C 2.432 178.745 176.300 0.021 0.000 1.067 291 M CA 1.541 56.883 55.300 0.069 0.000 1.116 291 M CB -0.411 32.258 32.600 0.115 0.000 1.348 291 M HN 0.252 nan 8.290 nan 0.000 0.407 292 A N -0.110 122.728 122.820 0.029 0.000 1.908 292 A HA -0.128 4.189 4.320 -0.005 0.000 0.218 292 A C 2.267 179.842 177.584 -0.015 0.000 1.181 292 A CA 1.913 53.952 52.037 0.004 0.000 0.627 292 A CB -1.069 17.937 19.000 0.010 0.000 0.818 292 A HN 0.311 nan 8.150 nan 0.000 0.445 293 V N 0.092 120.002 119.914 -0.007 0.000 2.358 293 V HA -0.206 3.911 4.120 -0.005 0.000 0.246 293 V C 2.452 178.525 176.094 -0.035 0.000 1.047 293 V CA 2.046 64.335 62.300 -0.020 0.000 1.035 293 V CB -0.722 31.096 31.823 -0.008 0.000 0.658 293 V HN 0.589 nan 8.190 nan 0.000 0.452 294 E N -0.049 120.130 120.200 -0.036 0.000 2.072 294 E HA -0.155 4.193 4.350 -0.005 0.000 0.191 294 E C 2.307 178.861 176.600 -0.077 0.000 0.985 294 E CA 1.372 57.736 56.400 -0.060 0.000 0.801 294 E CB -0.204 29.451 29.700 -0.076 0.000 0.750 294 E HN 0.469 nan 8.360 nan 0.000 0.452 295 V N 1.470 121.340 119.914 -0.072 0.000 2.295 295 V HA -0.249 3.868 4.120 -0.005 0.000 0.246 295 V C 2.397 178.430 176.094 -0.101 0.000 1.049 295 V CA 2.101 64.347 62.300 -0.090 0.000 1.024 295 V CB -0.419 31.357 31.823 -0.078 0.000 0.648 295 V HN 0.190 nan 8.190 nan 0.000 0.447 296 E N 0.611 120.759 120.200 -0.086 0.000 2.107 296 E HA -0.099 4.248 4.350 -0.005 0.000 0.191 296 E C 2.116 178.654 176.600 -0.103 0.000 0.982 296 E CA 1.448 57.788 56.400 -0.100 0.000 0.809 296 E CB -0.473 29.180 29.700 -0.079 0.000 0.756 296 E HN 0.479 nan 8.360 nan 0.000 0.459 297 A N 0.948 123.721 122.820 -0.077 0.000 1.883 297 A HA -0.103 4.214 4.320 -0.005 0.000 0.217 297 A C 2.462 180.006 177.584 -0.067 0.000 1.186 297 A CA 2.316 54.317 52.037 -0.060 0.000 0.624 297 A CB -1.131 17.843 19.000 -0.043 0.000 0.822 297 A HN 0.390 nan 8.150 nan 0.000 0.444 298 A N -0.627 122.142 122.820 -0.085 0.000 1.930 298 A HA -0.121 4.197 4.320 -0.005 0.000 0.217 298 A C 2.233 179.746 177.584 -0.118 0.000 1.175 298 A CA 1.626 53.611 52.037 -0.087 0.000 0.627 298 A CB -0.479 18.461 19.000 -0.099 0.000 0.815 298 A HN 0.571 nan 8.150 nan 0.000 0.443 299 R N -0.879 119.511 120.500 -0.183 0.000 2.073 299 R HA -0.125 4.212 4.340 -0.005 0.000 0.234 299 R C 1.769 177.824 176.300 -0.409 0.000 1.134 299 R CA 1.512 57.402 56.100 -0.351 0.000 0.952 299 R CB -0.342 29.706 30.300 -0.420 0.000 0.850 299 R HN 0.368 nan 8.270 nan 0.000 0.433 300 L N 0.947 122.040 121.223 -0.217 0.000 2.083 300 L HA -0.122 4.215 4.340 -0.005 0.000 0.209 300 L C 2.227 179.113 176.870 0.026 0.000 1.083 300 L CA 1.460 56.266 54.840 -0.056 0.000 0.752 300 L CB -0.740 41.337 42.059 0.029 0.000 0.899 300 L HN 0.263 nan 8.230 nan 0.000 0.433 301 L N -1.267 119.958 121.223 0.002 0.000 2.056 301 L HA -0.179 4.158 4.340 -0.005 0.000 0.207 301 L C 2.627 179.533 176.870 0.060 0.000 1.078 301 L CA 1.200 56.062 54.840 0.037 0.000 0.749 301 L CB -0.742 41.334 42.059 0.028 0.000 0.901 301 L HN 0.241 nan 8.230 nan 0.000 0.433 302 A N -0.816 122.034 122.820 0.049 0.000 1.902 302 A HA -0.228 4.089 4.320 -0.005 0.000 0.217 302 A C 2.130 179.862 177.584 0.248 0.000 1.181 302 A CA 1.431 53.540 52.037 0.121 0.000 0.623 302 A CB -0.792 18.274 19.000 0.110 0.000 0.818 302 A HN 0.335 nan 8.150 nan 0.000 0.443 303 Y N 0.151 120.479 120.300 0.047 0.000 2.224 303 Y HA -0.147 4.400 4.550 -0.005 0.000 0.289 303 Y C 2.349 178.265 175.900 0.027 0.000 1.146 303 Y CA 1.119 59.247 58.100 0.046 0.000 1.182 303 Y CB -0.696 37.799 38.460 0.059 0.000 0.983 303 Y HN 0.393 nan 8.280 nan 0.000 0.524 304 K N 0.167 120.682 120.400 0.192 0.000 2.032 304 K HA -0.200 4.118 4.320 -0.005 0.000 0.209 304 K C 2.272 178.902 176.600 0.050 0.000 1.048 304 K CA 1.432 57.772 56.287 0.088 0.000 0.927 304 K CB -0.224 32.320 32.500 0.072 0.000 0.712 304 K HN 0.209 nan 8.250 nan 0.000 0.441 305 A N 0.879 123.733 122.820 0.057 0.000 1.933 305 A HA -0.094 4.223 4.320 -0.005 0.000 0.218 305 A C 2.283 179.868 177.584 0.001 0.000 1.175 305 A CA 1.899 53.946 52.037 0.015 0.000 0.628 305 A CB -0.672 18.341 19.000 0.022 0.000 0.814 305 A HN 0.505 nan 8.150 nan 0.000 0.444 306 A N -0.263 122.595 122.820 0.064 0.000 1.897 306 A HA 0.249 4.566 4.320 -0.005 0.000 0.215 306 A C 2.474 180.090 177.584 0.054 0.000 1.181 306 A CA 1.787 53.875 52.037 0.085 0.000 0.620 306 A CB -0.926 18.162 19.000 0.146 0.000 0.821 306 A HN 1.016 nan 8.150 nan 0.000 0.443 307 A N -0.054 122.785 122.820 0.031 0.000 1.933 307 A HA 0.174 4.491 4.320 -0.005 0.000 0.218 307 A C 2.455 180.026 177.584 -0.020 0.000 1.175 307 A CA 1.945 53.986 52.037 0.005 0.000 0.628 307 A CB -0.890 18.100 19.000 -0.017 0.000 0.814 307 A HN 0.985 nan 8.150 nan 0.000 0.444 308 A N -0.016 122.778 122.820 -0.043 0.000 1.902 308 A HA -0.165 4.152 4.320 -0.005 0.000 0.217 308 A C 2.102 179.610 177.584 -0.127 0.000 1.181 308 A CA 1.811 53.800 52.037 -0.080 0.000 0.623 308 A CB -0.445 18.507 19.000 -0.080 0.000 0.818 308 A HN 0.539 nan 8.150 nan 0.000 0.443 309 K N -0.272 120.022 120.400 -0.176 0.000 2.032 309 K HA -0.168 4.149 4.320 -0.005 0.000 0.209 309 K C 1.482 177.997 176.600 -0.141 0.000 1.048 309 K CA 1.539 57.627 56.287 -0.333 0.000 0.927 309 K CB -0.288 31.742 32.500 -0.783 0.000 0.712 309 K HN 0.408 nan 8.250 nan 0.000 0.441 310 D N 0.871 121.302 120.400 0.052 0.000 2.218 310 D HA -0.134 4.504 4.640 -0.005 0.000 0.204 310 D C 1.175 177.534 176.300 0.099 0.000 0.976 310 D CA 1.072 55.183 54.000 0.185 0.000 0.853 310 D CB 0.018 40.918 40.800 0.166 0.000 0.939 310 D HN 0.327 nan 8.370 nan 0.000 0.481 311 E N -0.657 119.520 120.200 -0.038 0.000 2.502 311 E HA 0.158 4.505 4.350 -0.005 0.000 0.194 311 E C 1.198 177.482 176.600 -0.527 0.000 1.062 311 E CA 0.286 56.606 56.400 -0.134 0.000 0.867 311 E CB 0.331 29.973 29.700 -0.097 0.000 0.888 311 E HN 0.307 nan 8.360 nan 0.000 0.510 312 G N 1.680 110.168 108.800 -0.521 0.000 2.195 312 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.224 312 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.224 312 G C 0.383 175.130 174.900 -0.255 0.000 0.990 312 G CA -0.404 44.347 45.100 -0.583 0.000 0.639 312 G HN 0.164 nan 8.290 nan 0.000 0.514 313 R N 0.781 121.148 120.500 -0.222 0.000 3.701 313 R HA 0.465 4.803 4.340 -0.005 0.000 0.210 313 R C 1.528 177.709 176.300 -0.198 0.000 1.598 313 R CA -0.358 55.633 56.100 -0.180 0.000 1.427 313 R CB -0.149 30.067 30.300 -0.141 0.000 1.339 313 R HN 0.372 nan 8.270 nan 0.000 0.720 314 L N 0.327 121.433 121.223 -0.194 0.000 2.313 314 L HA -0.052 4.286 4.340 -0.005 0.000 0.214 314 L C 1.139 177.906 176.870 -0.171 0.000 1.119 314 L CA 0.746 55.485 54.840 -0.169 0.000 0.809 314 L CB -0.042 42.017 42.059 -0.000 0.000 0.933 314 L HN 0.353 nan 8.230 nan 0.000 0.449 315 N N 1.213 119.812 118.700 -0.169 0.000 2.839 315 N HA 0.007 4.744 4.740 -0.005 0.000 0.314 315 N C -0.276 175.146 175.510 -0.147 0.000 1.449 315 N CA -0.130 52.821 53.050 -0.164 0.000 1.050 315 N CB -0.108 38.307 38.487 -0.120 0.000 1.364 315 N HN 0.231 nan 8.380 nan 0.000 0.512 316 N N -0.856 117.749 118.700 -0.159 0.000 3.331 316 N HA 0.115 4.852 4.740 -0.005 0.000 0.303 316 N C 1.162 176.607 175.510 -0.107 0.000 1.326 316 N CA -0.431 52.545 53.050 -0.124 0.000 1.207 316 N CB 0.003 38.418 38.487 -0.121 0.000 1.477 316 N HN 0.147 nan 8.380 nan 0.000 0.541 317 G N 0.468 109.205 108.800 -0.105 0.000 2.450 317 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.220 317 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.220 317 G C 1.194 176.054 174.900 -0.067 0.000 1.130 317 G CA 0.533 45.579 45.100 -0.091 0.000 0.760 317 G HN 0.439 nan 8.290 nan 0.000 0.557 318 L N 1.055 122.240 121.223 -0.063 0.000 2.007 318 L HA 0.040 4.377 4.340 -0.005 0.000 0.205 318 L C 2.213 179.065 176.870 -0.030 0.000 1.073 318 L CA 2.236 57.047 54.840 -0.047 0.000 0.744 318 L CB -0.747 41.284 42.059 -0.046 0.000 0.898 318 L HN 0.096 nan 8.230 nan 0.000 0.435 319 D N -0.495 119.885 120.400 -0.034 0.000 2.157 319 D HA -0.224 4.413 4.640 -0.005 0.000 0.191 319 D C 2.270 178.567 176.300 -0.004 0.000 1.004 319 D CA 1.895 55.884 54.000 -0.018 0.000 0.854 319 D CB -0.548 40.233 40.800 -0.031 0.000 0.936 319 D HN 0.311 nan 8.370 nan 0.000 0.446 320 V N 0.853 120.756 119.914 -0.019 0.000 2.407 320 V HA -0.123 3.994 4.120 -0.005 0.000 0.245 320 V C 2.450 178.557 176.094 0.021 0.000 1.041 320 V CA 1.509 63.807 62.300 -0.003 0.000 1.040 320 V CB -0.650 31.154 31.823 -0.032 0.000 0.671 320 V HN 0.212 nan 8.190 nan 0.000 0.455 321 A N -0.573 122.253 122.820 0.010 0.000 1.933 321 A HA -0.226 4.091 4.320 -0.005 0.000 0.218 321 A C 2.247 179.874 177.584 0.072 0.000 1.175 321 A CA 2.079 54.134 52.037 0.030 0.000 0.628 321 A CB -0.463 18.534 19.000 -0.005 0.000 0.814 321 A HN 0.473 nan 8.150 nan 0.000 0.444 322 M N -0.639 118.994 119.600 0.056 0.000 2.086 322 M HA -0.175 4.302 4.480 -0.005 0.000 0.261 322 M C 2.579 178.947 176.300 0.114 0.000 1.067 322 M CA 1.507 56.862 55.300 0.092 0.000 1.116 322 M CB -0.431 32.201 32.600 0.054 0.000 1.348 322 M HN 0.499 nan 8.290 nan 0.000 0.407 323 A N 0.351 123.216 122.820 0.074 0.000 1.883 323 A HA -0.235 4.083 4.320 -0.005 0.000 0.217 323 A C 2.069 179.695 177.584 0.070 0.000 1.186 323 A CA 2.214 54.288 52.037 0.062 0.000 0.624 323 A CB -0.590 18.444 19.000 0.057 0.000 0.822 323 A HN 0.351 nan 8.150 nan 0.000 0.444 324 K N -1.314 119.142 120.400 0.093 0.000 2.097 324 K HA -0.142 4.175 4.320 -0.005 0.000 0.205 324 K C 1.788 178.461 176.600 0.122 0.000 1.050 324 K CA 1.654 58.004 56.287 0.104 0.000 0.938 324 K CB -0.680 31.882 32.500 0.105 0.000 0.718 324 K HN 0.497 nan 8.250 nan 0.000 0.442 325 Y N 0.556 120.875 120.300 0.032 0.000 2.114 325 Y HA -0.130 4.417 4.550 -0.005 0.000 0.284 325 Y C 2.004 177.917 175.900 0.023 0.000 1.143 325 Y CA 2.006 60.122 58.100 0.028 0.000 1.135 325 Y CB -0.916 37.550 38.460 0.009 0.000 0.980 325 Y HN 0.096 nan 8.280 nan 0.000 0.499 326 A N 0.695 123.433 122.820 -0.137 0.000 1.917 326 A HA -0.187 4.130 4.320 -0.005 0.000 0.219 326 A C 2.439 179.910 177.584 -0.187 0.000 1.182 326 A CA 2.382 54.293 52.037 -0.209 0.000 0.633 326 A CB -1.592 17.381 19.000 -0.045 0.000 0.819 326 A HN 0.666 nan 8.150 nan 0.000 0.448 327 A N -0.758 122.004 122.820 -0.097 0.000 1.930 327 A HA 0.186 4.503 4.320 -0.005 0.000 0.217 327 A C 2.387 179.931 177.584 -0.066 0.000 1.175 327 A CA 1.793 53.780 52.037 -0.083 0.000 0.627 327 A CB -1.254 17.722 19.000 -0.040 0.000 0.815 327 A HN 0.721 nan 8.150 nan 0.000 0.443 328 G N -0.461 108.322 108.800 -0.029 0.000 2.402 328 G HA2 -0.139 3.818 3.960 -0.005 0.000 0.216 328 G HA3 -0.139 3.818 3.960 -0.005 0.000 0.216 328 G C 1.367 176.271 174.900 0.007 0.000 1.162 328 G CA 0.940 46.090 45.100 0.084 0.000 0.777 328 G HN 0.449 nan 8.290 nan 0.000 0.539 329 E N 1.055 121.119 120.200 -0.227 0.000 2.107 329 E HA 0.007 4.355 4.350 -0.005 0.000 0.191 329 E C 2.900 179.388 176.600 -0.187 0.000 0.982 329 E CA 0.928 57.166 56.400 -0.271 0.000 0.809 329 E CB -0.701 28.718 29.700 -0.468 0.000 0.756 329 E HN 0.335 nan 8.360 nan 0.000 0.459 330 A N 1.513 124.229 122.820 -0.173 0.000 1.883 330 A HA -0.175 4.142 4.320 -0.005 0.000 0.217 330 A C 2.539 180.053 177.584 -0.116 0.000 1.186 330 A CA 2.280 54.231 52.037 -0.143 0.000 0.624 330 A CB -0.962 17.957 19.000 -0.134 0.000 0.822 330 A HN 0.227 nan 8.150 nan 0.000 0.444 331 V N -1.831 118.034 119.914 -0.081 0.000 2.515 331 V HA -0.128 3.990 4.120 -0.005 0.000 0.250 331 V C 2.282 178.387 176.094 0.019 0.000 1.058 331 V CA 2.818 65.090 62.300 -0.048 0.000 1.064 331 V CB -0.772 31.012 31.823 -0.064 0.000 0.675 331 V HN 0.503 nan 8.190 nan 0.000 0.461 332 S N 0.133 115.868 115.700 0.058 0.000 2.356 332 S HA -0.284 4.183 4.470 -0.005 0.000 0.223 332 S C 2.175 176.728 174.600 -0.079 0.000 1.032 332 S CA 2.261 60.493 58.200 0.053 0.000 1.005 332 S CB -0.527 62.615 63.200 -0.095 0.000 0.867 332 S HN 0.807 nan 8.310 nan 0.000 0.449 333 K N -0.253 120.035 120.400 -0.187 0.000 2.057 333 K HA -0.065 4.252 4.320 -0.005 0.000 0.206 333 K C 2.282 178.651 176.600 -0.386 0.000 1.050 333 K CA 1.609 57.662 56.287 -0.390 0.000 0.935 333 K CB -0.486 31.738 32.500 -0.460 0.000 0.715 333 K HN 0.490 nan 8.250 nan 0.000 0.439 334 C N 0.543 119.732 119.300 -0.184 0.000 2.440 334 C HA 0.012 4.469 4.460 -0.005 0.000 0.278 334 C C 2.870 177.901 174.990 0.069 0.000 1.295 334 C CA 0.797 59.783 59.018 -0.054 0.000 1.738 334 C CB -0.835 26.882 27.740 -0.037 0.000 1.987 334 C HN 0.656 nan 8.230 nan 0.000 0.492 335 A N 0.764 123.639 122.820 0.092 0.000 1.898 335 A HA -0.198 4.119 4.320 -0.005 0.000 0.216 335 A C 2.139 179.908 177.584 0.307 0.000 1.181 335 A CA 1.809 53.981 52.037 0.225 0.000 0.620 335 A CB -0.795 18.336 19.000 0.218 0.000 0.819 335 A HN 0.707 nan 8.150 nan 0.000 0.442 336 N N -1.123 117.722 118.700 0.240 0.000 2.043 336 N HA -0.201 4.536 4.740 -0.005 0.000 0.193 336 N C 1.657 177.369 175.510 0.335 0.000 1.037 336 N CA 1.826 55.044 53.050 0.281 0.000 0.851 336 N CB -0.305 38.289 38.487 0.178 0.000 1.027 336 N HN 0.458 nan 8.380 nan 0.000 0.422 337 Y N 1.181 121.544 120.300 0.105 0.000 2.181 337 Y HA 0.010 4.558 4.550 -0.005 0.000 0.288 337 Y C 2.600 178.550 175.900 0.083 0.000 1.146 337 Y CA 0.630 58.778 58.100 0.079 0.000 1.164 337 Y CB -1.189 37.310 38.460 0.065 0.000 0.982 337 Y HN 0.122 nan 8.280 nan 0.000 0.515 338 A N -0.533 122.451 122.820 0.273 0.000 1.930 338 A HA -0.224 4.093 4.320 -0.005 0.000 0.217 338 A C 2.319 179.975 177.584 0.120 0.000 1.175 338 A CA 1.836 53.990 52.037 0.194 0.000 0.627 338 A CB -0.709 18.430 19.000 0.230 0.000 0.815 338 A HN 0.374 nan 8.150 nan 0.000 0.443 339 M N 0.020 119.700 119.600 0.133 0.000 2.117 339 M HA -0.095 4.382 4.480 -0.005 0.000 0.262 339 M C 2.019 178.322 176.300 0.004 0.000 1.065 339 M CA 1.591 56.909 55.300 0.029 0.000 1.114 339 M CB -0.510 32.072 32.600 -0.029 0.000 1.361 339 M HN 0.394 nan 8.290 nan 0.000 0.408 340 R N -0.406 120.130 120.500 0.060 0.000 2.083 340 R HA -0.108 4.229 4.340 -0.005 0.000 0.237 340 R C 2.234 178.555 176.300 0.034 0.000 1.137 340 R CA 1.993 58.115 56.100 0.036 0.000 0.951 340 R CB -0.714 29.615 30.300 0.049 0.000 0.851 340 R HN 0.422 nan 8.270 nan 0.000 0.434 341 I N 0.563 121.168 120.570 0.060 0.000 2.252 341 I HA -0.262 3.906 4.170 -0.005 0.000 0.245 341 I C 2.085 178.258 176.117 0.092 0.000 1.102 341 I CA 0.960 62.320 61.300 0.100 0.000 1.385 341 I CB -0.147 37.931 38.000 0.130 0.000 1.064 341 I HN 0.174 nan 8.210 nan 0.000 0.414 342 L N 0.458 121.625 121.223 -0.094 0.000 2.275 342 L HA -0.017 4.320 4.340 -0.005 0.000 0.215 342 L C 1.703 178.466 176.870 -0.178 0.000 1.119 342 L CA 1.330 55.913 54.840 -0.427 0.000 0.790 342 L CB -1.885 39.838 42.059 -0.560 0.000 0.919 342 L HN 0.519 nan 8.230 nan 0.000 0.443 343 G N 0.221 108.985 108.800 -0.061 0.000 2.596 343 G HA2 -0.434 3.523 3.960 -0.005 0.000 0.295 343 G HA3 -0.434 3.523 3.960 -0.005 0.000 0.295 343 G C 1.156 176.013 174.900 -0.072 0.000 1.240 343 G CA 1.122 46.205 45.100 -0.027 0.000 0.985 343 G HN 0.417 nan 8.290 nan 0.000 0.555 344 A N -1.586 121.187 122.820 -0.077 0.000 1.948 344 A HA 0.004 4.321 4.320 -0.005 0.000 0.220 344 A C 2.186 179.615 177.584 -0.259 0.000 1.177 344 A CA 2.655 54.577 52.037 -0.191 0.000 0.636 344 A CB -0.575 18.249 19.000 -0.292 0.000 0.815 344 A HN 0.923 nan 8.150 nan 0.000 0.449 345 Y N -0.237 119.969 120.300 -0.157 0.000 2.439 345 Y HA 0.044 4.591 4.550 -0.005 0.000 0.292 345 Y C 2.595 178.186 175.900 -0.514 0.000 1.130 345 Y CA 0.615 58.542 58.100 -0.289 0.000 1.254 345 Y CB -0.490 37.757 38.460 -0.354 0.000 1.000 345 Y HN 0.347 nan 8.280 nan 0.000 0.554 346 G N -1.788 106.818 108.800 -0.323 0.000 2.534 346 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.217 346 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.217 346 G C 1.160 176.000 174.900 -0.100 0.000 1.128 346 G CA 0.305 45.226 45.100 -0.299 0.000 0.784 346 G HN 0.412 nan 8.290 nan 0.000 0.542 347 Y N 1.026 121.203 120.300 -0.206 0.000 2.511 347 Y HA 0.388 4.935 4.550 -0.005 0.000 0.279 347 Y C 1.539 177.380 175.900 -0.099 0.000 1.157 347 Y CA -0.831 57.175 58.100 -0.155 0.000 1.300 347 Y CB 0.125 38.490 38.460 -0.158 0.000 1.052 347 Y HN 0.070 nan 8.280 nan 0.000 0.529 348 S N 0.338 116.014 115.700 -0.040 0.000 2.516 348 S HA 0.005 4.473 4.470 -0.005 0.000 0.282 348 S C 1.450 176.036 174.600 -0.024 0.000 1.286 348 S CA 0.400 58.590 58.200 -0.016 0.000 1.066 348 S CB 0.531 63.784 63.200 0.090 0.000 0.884 348 S HN 0.612 nan 8.310 nan 0.000 0.491 349 T N 3.345 117.864 114.554 -0.059 0.000 2.685 349 T HA -0.205 4.142 4.350 -0.005 0.000 0.268 349 T C 1.115 175.810 174.700 -0.009 0.000 1.034 349 T CA 1.732 63.799 62.100 -0.054 0.000 1.149 349 T CB -0.334 68.513 68.868 -0.035 0.000 0.860 349 T HN 0.745 nan 8.240 nan 0.000 0.449 350 E N -0.750 119.455 120.200 0.009 0.000 2.476 350 E HA 0.244 4.591 4.350 -0.005 0.000 0.199 350 E C -0.218 176.366 176.600 -0.027 0.000 1.021 350 E CA -0.489 55.907 56.400 -0.007 0.000 0.907 350 E CB 0.127 29.815 29.700 -0.020 0.000 0.974 350 E HN 0.525 nan 8.360 nan 0.000 0.489 351 Y N 1.808 122.051 120.300 -0.095 0.000 2.578 351 Y HA -0.020 4.527 4.550 -0.005 0.000 0.339 351 Y C -1.357 174.405 175.900 -0.231 0.000 1.231 351 Y CA -1.577 56.446 58.100 -0.127 0.000 1.461 351 Y CB 0.717 39.115 38.460 -0.103 0.000 1.323 351 Y HN -0.009 nan 8.280 nan 0.000 0.590 352 P HA -0.127 nan 4.420 nan 0.000 0.225 352 P C 1.391 178.112 177.300 -0.965 0.000 1.156 352 P CA 1.105 63.894 63.100 -0.517 0.000 0.787 352 P CB 0.265 31.657 31.700 -0.513 0.000 0.802 353 V N 0.785 120.397 119.914 -0.504 0.000 2.490 353 V HA -0.206 3.911 4.120 -0.005 0.000 0.250 353 V C 2.740 178.764 176.094 -0.116 0.000 1.061 353 V CA 2.021 64.119 62.300 -0.335 0.000 1.064 353 V CB -1.526 30.255 31.823 -0.070 0.000 0.670 353 V HN 0.107 nan 8.190 nan 0.000 0.461 354 A N 0.315 123.079 122.820 -0.094 0.000 1.898 354 A HA -0.244 4.073 4.320 -0.005 0.000 0.216 354 A C 2.395 180.020 177.584 0.067 0.000 1.181 354 A CA 1.962 53.997 52.037 -0.003 0.000 0.620 354 A CB -0.525 18.446 19.000 -0.049 0.000 0.819 354 A HN 0.528 nan 8.150 nan 0.000 0.442 355 R N -1.359 119.130 120.500 -0.019 0.000 2.081 355 R HA -0.136 4.201 4.340 -0.005 0.000 0.235 355 R C 1.718 178.147 176.300 0.215 0.000 1.131 355 R CA 1.873 58.014 56.100 0.069 0.000 0.960 355 R CB -0.450 29.873 30.300 0.039 0.000 0.856 355 R HN 0.393 nan 8.270 nan 0.000 0.436 356 F N 0.020 120.056 119.950 0.143 0.000 2.126 356 F HA -0.173 4.351 4.527 -0.005 0.000 0.299 356 F C 2.262 178.149 175.800 0.144 0.000 1.096 356 F CA 0.758 58.838 58.000 0.133 0.000 1.255 356 F CB -1.469 37.609 39.000 0.130 0.000 0.997 356 F HN 0.089 nan 8.300 nan 0.000 0.479 357 Y N 1.072 121.516 120.300 0.241 0.000 2.181 357 Y HA -0.168 4.379 4.550 -0.005 0.000 0.288 357 Y C 2.551 178.519 175.900 0.114 0.000 1.146 357 Y CA 1.618 59.815 58.100 0.162 0.000 1.164 357 Y CB -0.309 38.227 38.460 0.128 0.000 0.982 357 Y HN -0.099 nan 8.280 nan 0.000 0.515 358 R N -0.120 120.477 120.500 0.162 0.000 2.115 358 R HA -0.130 4.207 4.340 -0.005 0.000 0.230 358 R C 1.442 177.708 176.300 -0.056 0.000 1.111 358 R CA 1.431 57.548 56.100 0.029 0.000 0.976 358 R CB -0.208 30.132 30.300 0.067 0.000 0.870 358 R HN 0.389 nan 8.270 nan 0.000 0.445 359 D N 0.438 120.851 120.400 0.022 0.000 2.194 359 D HA -0.010 4.627 4.640 -0.005 0.000 0.204 359 D C 1.751 178.050 176.300 -0.002 0.000 0.964 359 D CA 0.984 54.997 54.000 0.022 0.000 0.846 359 D CB -0.141 40.755 40.800 0.159 0.000 0.962 359 D HN 0.161 nan 8.370 nan 0.000 0.490 360 A N 1.580 124.408 122.820 0.013 0.000 1.940 360 A HA -0.131 4.186 4.320 -0.005 0.000 0.219 360 A C -0.224 177.241 177.584 -0.198 0.000 1.176 360 A CA 1.277 53.333 52.037 0.032 0.000 0.631 360 A CB -1.450 17.564 19.000 0.022 0.000 0.814 360 A HN 0.196 nan 8.150 nan 0.000 0.446 361 P HA -0.133 nan 4.420 nan 0.000 0.220 361 P C 1.739 178.478 177.300 -0.935 0.000 1.148 361 P CA 1.862 64.415 63.100 -0.912 0.000 0.803 361 P CB -0.365 31.050 31.700 -0.475 0.000 0.782 362 T N -3.714 110.485 114.554 -0.590 0.000 2.737 362 T HA -0.263 4.084 4.350 -0.005 0.000 0.269 362 T C 1.604 175.915 174.700 -0.647 0.000 1.040 362 T CA 1.360 63.097 62.100 -0.606 0.000 1.142 362 T CB -1.590 66.905 68.868 -0.621 0.000 0.861 362 T HN 0.116 nan 8.240 nan 0.000 0.456 363 Y N 1.648 121.760 120.300 -0.314 0.000 2.421 363 Y HA 0.015 4.562 4.550 -0.005 0.000 0.292 363 Y C 2.028 177.872 175.900 -0.093 0.000 1.136 363 Y CA 0.935 58.938 58.100 -0.163 0.000 1.255 363 Y CB -0.560 37.842 38.460 -0.097 0.000 0.991 363 Y HN 0.613 nan 8.280 nan 0.000 0.552 364 Y N -3.334 116.979 120.300 0.022 0.000 2.485 364 Y HA 0.322 4.869 4.550 -0.005 0.000 0.260 364 Y C 1.627 177.510 175.900 -0.028 0.000 1.173 364 Y CA -0.244 57.857 58.100 0.000 0.000 1.252 364 Y CB -0.182 38.270 38.460 -0.013 0.000 1.123 364 Y HN 0.120 nan 8.280 nan 0.000 0.524 365 M N 0.698 120.227 119.600 -0.119 0.000 2.817 365 M HA 0.234 4.711 4.480 -0.005 0.000 0.228 365 M C 0.183 176.404 176.300 -0.132 0.000 1.644 365 M CA 0.210 55.437 55.300 -0.121 0.000 1.177 365 M CB 0.460 32.898 32.600 -0.271 0.000 1.302 365 M HN 0.022 nan 8.290 nan 0.000 0.565 366 V N 0.317 120.114 119.914 -0.196 0.000 3.036 366 V HA 0.371 4.489 4.120 -0.005 0.000 0.308 366 V C 0.159 176.209 176.094 -0.072 0.000 1.070 366 V CA -0.541 61.664 62.300 -0.158 0.000 1.056 366 V CB 1.070 32.762 31.823 -0.219 0.000 1.084 366 V HN 0.727 nan 8.190 nan 0.000 0.471 367 E N 1.074 121.262 120.200 -0.020 0.000 2.586 367 E HA -0.181 4.166 4.350 -0.005 0.000 0.259 367 E C 0.565 177.187 176.600 0.036 0.000 1.107 367 E CA 1.313 57.735 56.400 0.037 0.000 0.754 367 E CB -1.691 28.044 29.700 0.058 0.000 1.335 367 E HN 2.268 nan 8.360 nan 0.000 0.411 368 G N 0.254 109.067 108.800 0.022 0.000 3.238 368 G HA2 -0.086 3.872 3.960 -0.005 0.000 0.684 368 G HA3 -0.086 3.872 3.960 -0.005 0.000 0.684 368 G C 0.181 175.107 174.900 0.044 0.000 1.156 368 G CA 0.230 45.350 45.100 0.033 0.000 1.048 368 G HN 0.789 nan 8.290 nan 0.000 0.462 369 S N 1.523 117.246 115.700 0.038 0.000 2.596 369 S HA 0.667 5.135 4.470 -0.005 0.000 0.260 369 S C 2.053 176.717 174.600 0.106 0.000 1.336 369 S CA 0.576 58.814 58.200 0.063 0.000 0.993 369 S CB 1.554 64.781 63.200 0.045 0.000 0.923 369 S HN 2.217 nan 8.310 nan 0.000 0.567 370 A N 1.994 124.909 122.820 0.159 0.000 1.917 370 A HA -0.167 4.151 4.320 -0.005 0.000 0.219 370 A C 2.074 179.731 177.584 0.123 0.000 1.182 370 A CA 2.030 54.199 52.037 0.220 0.000 0.633 370 A CB -1.417 17.721 19.000 0.230 0.000 0.819 370 A HN 0.857 nan 8.150 nan 0.000 0.448 371 N N 0.104 118.843 118.700 0.064 0.000 2.120 371 N HA -0.112 4.625 4.740 -0.005 0.000 0.188 371 N C 1.478 176.982 175.510 -0.010 0.000 1.024 371 N CA 1.465 54.521 53.050 0.011 0.000 0.852 371 N CB -0.372 38.120 38.487 0.008 0.000 1.003 371 N HN 0.389 nan 8.380 nan 0.000 0.424 372 I N 0.667 121.242 120.570 0.008 0.000 2.252 372 I HA -0.201 3.966 4.170 -0.005 0.000 0.245 372 I C 2.200 178.306 176.117 -0.019 0.000 1.102 372 I CA 0.539 61.835 61.300 -0.006 0.000 1.385 372 I CB -1.354 36.650 38.000 0.007 0.000 1.064 372 I HN 0.147 nan 8.210 nan 0.000 0.414 373 C N 0.942 120.246 119.300 0.008 0.000 2.413 373 C HA -0.162 4.295 4.460 -0.005 0.000 0.276 373 C C 2.791 177.725 174.990 -0.093 0.000 1.236 373 C CA 0.655 59.672 59.018 -0.002 0.000 1.735 373 C CB -0.888 26.909 27.740 0.095 0.000 2.031 373 C HN 0.465 nan 8.230 nan 0.000 0.474 374 K N 0.332 120.632 120.400 -0.167 0.000 2.057 374 K HA -0.204 4.114 4.320 -0.005 0.000 0.207 374 K C 2.106 178.610 176.600 -0.161 0.000 1.049 374 K CA 1.583 57.709 56.287 -0.268 0.000 0.931 374 K CB -0.391 31.929 32.500 -0.300 0.000 0.714 374 K HN 0.582 nan 8.250 nan 0.000 0.440 375 M N 1.157 120.693 119.600 -0.107 0.000 2.080 375 M HA -0.205 4.272 4.480 -0.005 0.000 0.260 375 M C 2.012 178.261 176.300 -0.084 0.000 1.068 375 M CA 1.692 56.942 55.300 -0.084 0.000 1.109 375 M CB -0.149 32.414 32.600 -0.062 0.000 1.342 375 M HN 0.072 nan 8.290 nan 0.000 0.405 376 I N 0.369 120.890 120.570 -0.081 0.000 2.208 376 I HA -0.347 3.820 4.170 -0.005 0.000 0.245 376 I C 2.238 178.306 176.117 -0.082 0.000 1.097 376 I CA 1.557 62.808 61.300 -0.081 0.000 1.363 376 I CB -0.412 37.545 38.000 -0.071 0.000 1.051 376 I HN 0.388 nan 8.210 nan 0.000 0.413 377 I N 0.381 120.896 120.570 -0.092 0.000 2.233 377 I HA -0.230 3.937 4.170 -0.005 0.000 0.243 377 I C 2.775 178.840 176.117 -0.086 0.000 1.093 377 I CA 1.270 62.516 61.300 -0.090 0.000 1.380 377 I CB -0.497 37.432 38.000 -0.119 0.000 1.067 377 I HN 0.145 nan 8.210 nan 0.000 0.413 378 A N 0.936 123.697 122.820 -0.098 0.000 1.877 378 A HA -0.158 4.159 4.320 -0.005 0.000 0.216 378 A C 2.297 179.842 177.584 -0.066 0.000 1.186 378 A CA 1.484 53.473 52.037 -0.081 0.000 0.620 378 A CB -0.932 18.018 19.000 -0.084 0.000 0.822 378 A HN 0.392 nan 8.150 nan 0.000 0.443 379 L N -0.595 120.587 121.223 -0.067 0.000 2.201 379 L HA -0.142 4.195 4.340 -0.005 0.000 0.212 379 L C 2.369 179.204 176.870 -0.057 0.000 1.105 379 L CA 1.402 56.205 54.840 -0.060 0.000 0.775 379 L CB -0.463 41.557 42.059 -0.065 0.000 0.913 379 L HN 0.503 nan 8.230 nan 0.000 0.440 380 D N -0.349 120.015 120.400 -0.060 0.000 2.103 380 D HA -0.170 4.467 4.640 -0.005 0.000 0.199 380 D C 2.064 178.336 176.300 -0.047 0.000 0.978 380 D CA 0.977 54.944 54.000 -0.055 0.000 0.829 380 D CB 0.216 40.981 40.800 -0.058 0.000 0.981 380 D HN 0.234 nan 8.370 nan 0.000 0.464 381 Q N 0.198 119.970 119.800 -0.046 0.000 2.181 381 Q HA -0.101 4.236 4.340 -0.005 0.000 0.205 381 Q C 2.459 178.438 176.000 -0.036 0.000 0.980 381 Q CA 0.679 56.459 55.803 -0.039 0.000 0.862 381 Q CB -0.177 28.536 28.738 -0.041 0.000 0.905 381 Q HN 0.434 nan 8.270 nan 0.000 0.429 382 L N -1.227 119.973 121.223 -0.039 0.000 2.492 382 L HA 0.098 4.435 4.340 -0.005 0.000 0.223 382 L C 1.248 178.098 176.870 -0.032 0.000 1.132 382 L CA 0.588 55.408 54.840 -0.034 0.000 0.850 382 L CB -0.018 42.020 42.059 -0.036 0.000 0.966 382 L HN 0.356 nan 8.230 nan 0.000 0.454 383 G N -0.757 108.021 108.800 -0.036 0.000 2.141 383 G HA2 -0.236 3.722 3.960 -0.005 0.000 0.231 383 G HA3 -0.236 3.722 3.960 -0.005 0.000 0.231 383 G C 0.613 175.492 174.900 -0.035 0.000 0.984 383 G CA 0.261 45.341 45.100 -0.034 0.000 0.660 383 G HN 0.099 nan 8.290 nan 0.000 0.525 384 V N -0.282 119.608 119.914 -0.040 0.000 2.685 384 V HA 0.336 4.453 4.120 -0.005 0.000 0.244 384 V C 1.379 177.444 176.094 -0.048 0.000 1.054 384 V CA 1.928 64.203 62.300 -0.041 0.000 1.076 384 V CB 0.272 32.070 31.823 -0.041 0.000 0.725 384 V HN 0.467 nan 8.190 nan 0.000 0.467 385 R N 0.949 121.416 120.500 -0.056 0.000 2.631 385 R HA 0.323 4.660 4.340 -0.005 0.000 0.289 385 R C -1.050 175.208 176.300 -0.070 0.000 1.303 385 R CA -0.577 55.482 56.100 -0.068 0.000 0.989 385 R CB 0.978 31.231 30.300 -0.079 0.000 1.208 385 R HN 0.024 nan 8.270 nan 0.000 0.461 386 K N 1.975 122.335 120.400 -0.066 0.000 2.298 386 K HA 0.356 4.674 4.320 -0.005 0.000 0.280 386 K C 0.337 176.890 176.600 -0.078 0.000 1.032 386 K CA 0.356 56.605 56.287 -0.064 0.000 0.958 386 K CB 1.655 34.123 32.500 -0.054 0.000 0.978 386 K HN 0.663 nan 8.250 nan 0.000 0.472 387 A N 3.704 126.477 122.820 -0.078 0.000 2.259 387 A HA 0.157 4.474 4.320 -0.005 0.000 0.213 387 A C 0.044 177.577 177.584 -0.086 0.000 1.209 387 A CA 0.010 51.993 52.037 -0.090 0.000 0.910 387 A CB -0.157 18.790 19.000 -0.089 0.000 0.946 387 A HN 0.804 nan 8.150 nan 0.000 0.497 388 N N 0.736 119.392 118.700 -0.074 0.000 2.458 388 N HA 0.403 5.140 4.740 -0.005 0.000 0.270 388 N C -0.627 174.840 175.510 -0.072 0.000 1.102 388 N CA -0.075 52.930 53.050 -0.074 0.000 0.967 388 N CB 0.650 39.098 38.487 -0.064 0.000 1.078 388 N HN 0.254 nan 8.380 nan 0.000 0.471 389 R N 1.677 122.129 120.500 -0.079 0.000 2.670 389 R HA 0.269 4.606 4.340 -0.005 0.000 0.289 389 R C -0.509 175.745 176.300 -0.078 0.000 0.965 389 R CA -0.851 55.206 56.100 -0.070 0.000 0.899 389 R CB 1.924 32.183 30.300 -0.067 0.000 1.173 389 R HN 0.357 nan 8.270 nan 0.000 0.456 390 K N 1.068 121.430 120.400 -0.063 0.000 2.491 390 K HA -0.044 4.273 4.320 -0.005 0.000 0.279 390 K C 0.609 177.145 176.600 -0.107 0.000 1.026 390 K CA 0.268 56.516 56.287 -0.065 0.000 1.070 390 K CB 0.660 33.138 32.500 -0.036 0.000 0.887 390 K HN 0.758 nan 8.250 nan 0.000 0.481 391 G N 2.587 111.299 108.800 -0.145 0.000 3.286 391 G HA2 0.098 4.055 3.960 -0.005 0.000 0.173 391 G HA3 0.098 4.055 3.960 -0.005 0.000 0.173 391 G C -0.392 174.323 174.900 -0.308 0.000 1.704 391 G CA -0.275 44.642 45.100 -0.306 0.000 1.041 391 G HN 0.604 nan 8.290 nan 0.000 0.561 392 H N -0.623 118.472 119.070 0.043 0.000 2.499 392 H HA 0.317 4.870 4.556 -0.005 0.000 0.340 392 H C -0.690 174.734 175.328 0.161 0.000 1.148 392 H CA -0.457 55.664 56.048 0.120 0.000 1.215 392 H CB 1.269 31.137 29.762 0.177 0.000 1.529 392 H HN 0.452 nan 8.280 nan 0.000 0.510 393 H N 2.601 121.824 119.070 0.255 0.000 2.668 393 H HA 0.062 4.615 4.556 -0.005 0.000 0.303 393 H C -0.653 174.900 175.328 0.375 0.000 1.074 393 H CA -0.401 55.783 56.048 0.226 0.000 1.406 393 H CB 0.243 30.112 29.762 0.178 0.000 1.442 393 H HN 0.506 nan 8.280 nan 0.000 0.482 394 H N 4.865 123.758 119.070 -0.295 0.000 2.724 394 H HA 0.141 4.694 4.556 -0.005 0.000 0.278 394 H C 0.446 175.533 175.328 -0.403 0.000 1.159 394 H CA -0.331 55.587 56.048 -0.217 0.000 1.254 394 H CB -0.240 29.461 29.762 -0.100 0.000 1.412 394 H HN 0.603 nan 8.280 nan 0.000 0.488 395 H N 0.000 118.910 119.070 -0.267 0.000 2.539 395 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 395 H CA 0.000 55.947 56.048 -0.168 0.000 1.023 395 H CB 0.000 29.788 29.762 0.043 0.000 1.292 395 H HN 0.000 nan 8.280 nan 0.000 0.496