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 1h21_1_A DATA FIRST_RESID 8 DATA SEQUENCE GRFDQVGGAF GWKPHKLDPK ECAQVAYDGY WYKGFGCGFG AFYSIVGLMG DATA SEQUENCE EKYGAPYNQF PFAMLEANKG GISDWGTICG ALYGAAATFS LFWGRKEVHP DATA SEQUENCE MVNELFRWYE VTKLPIFNPG DAAQGVKGDL PMSASDSVLC HISVSKWCYE DATA SEQUENCE NKIEATSKQR SERCGRLTAD AAFKAAEIIN TKIDQGKDFK STFPMQASVS DATA SEQUENCE SCGECHMTKG NDANWAKGIM DCTPCHSGTA ATQNKFVNHP 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 8 G C 0.000 174.832 174.900 -0.114 0.000 0.946 8 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 9 R N -0.707 119.671 120.500 -0.204 0.000 2.679 9 R HA 0.395 4.736 4.340 0.001 0.000 0.268 9 R C 0.434 176.534 176.300 -0.334 0.000 1.044 9 R CA 0.970 56.837 56.100 -0.387 0.000 1.105 9 R CB -0.272 29.638 30.300 -0.650 0.000 0.989 9 R HN 1.008 nan 8.270 nan 0.000 0.447 10 F N -1.717 118.204 119.950 -0.047 0.000 2.502 10 F HA -0.348 4.180 4.527 0.001 0.000 0.480 10 F C 0.567 176.322 175.800 -0.075 0.000 0.543 10 F CA 0.880 58.846 58.000 -0.057 0.000 1.350 10 F CB -1.145 37.825 39.000 -0.049 0.000 1.999 10 F HN 0.614 nan 8.300 nan 0.000 0.267 11 D N 0.791 121.233 120.400 0.069 0.000 2.451 11 D HA 0.492 5.133 4.640 0.001 0.000 0.259 11 D C -0.128 176.157 176.300 -0.024 0.000 1.201 11 D CA 0.300 54.303 54.000 0.004 0.000 1.028 11 D CB 0.727 41.520 40.800 -0.012 0.000 1.095 11 D HN 0.349 nan 8.370 nan 0.000 0.539 12 Q N -0.975 118.796 119.800 -0.049 0.000 2.534 12 Q HA 0.413 4.754 4.340 0.001 0.000 0.290 12 Q C -1.346 174.637 176.000 -0.028 0.000 0.991 12 Q CA -1.021 54.755 55.803 -0.045 0.000 0.783 12 Q CB 0.923 29.617 28.738 -0.074 0.000 1.470 12 Q HN 0.181 nan 8.270 nan 0.000 0.406 13 V N 1.694 121.606 119.914 -0.003 0.000 2.557 13 V HA 0.230 4.351 4.120 0.001 0.000 0.301 13 V C 1.473 177.599 176.094 0.053 0.000 1.026 13 V CA 2.099 64.410 62.300 0.020 0.000 1.137 13 V CB -0.038 31.804 31.823 0.032 0.000 0.917 13 V HN 1.130 nan 8.190 nan 0.000 0.484 14 G N 3.217 112.040 108.800 0.038 0.000 2.225 14 G HA2 0.066 4.027 3.960 0.001 0.000 0.254 14 G HA3 0.066 4.027 3.960 0.001 0.000 0.254 14 G C 0.933 175.853 174.900 0.033 0.000 0.988 14 G CA 0.124 45.263 45.100 0.065 0.000 0.625 14 G HN 2.489 nan 8.290 nan 0.000 0.527 15 G N -0.724 108.065 108.800 -0.019 0.000 2.733 15 G HA2 0.409 4.370 3.960 0.001 0.000 0.686 15 G HA3 0.409 4.370 3.960 0.001 0.000 0.686 15 G C 0.329 175.125 174.900 -0.174 0.000 1.373 15 G CA 0.851 45.905 45.100 -0.076 0.000 0.838 15 G HN 2.199 nan 8.290 nan 0.000 0.588 16 A N 0.626 123.261 122.820 -0.308 0.000 2.522 16 A HA 0.645 4.966 4.320 0.001 0.000 0.256 16 A C 1.065 178.252 177.584 -0.663 0.000 1.086 16 A CA 1.152 52.769 52.037 -0.701 0.000 0.763 16 A CB -0.832 17.632 19.000 -0.892 0.000 1.024 16 A HN 2.037 nan 8.150 nan 0.000 0.502 17 F N 0.213 120.070 119.950 -0.155 0.000 3.057 17 F HA -0.266 4.262 4.527 0.001 0.000 0.287 17 F C 1.464 177.195 175.800 -0.115 0.000 0.834 17 F CA 0.370 58.261 58.000 -0.180 0.000 1.147 17 F CB -1.531 37.408 39.000 -0.101 0.000 1.245 17 F HN 0.707 nan 8.300 nan 0.000 0.509 18 G N -1.303 107.510 108.800 0.021 0.000 3.141 18 G HA2 0.076 4.037 3.960 0.001 0.000 0.218 18 G HA3 0.076 4.037 3.960 0.001 0.000 0.218 18 G C 0.204 175.250 174.900 0.242 0.000 1.170 18 G CA -0.225 44.938 45.100 0.105 0.000 0.769 18 G HN 0.273 nan 8.290 nan 0.000 0.546 19 W N 0.809 122.065 121.300 -0.074 0.000 2.184 19 W HA 0.461 5.122 4.660 0.002 0.000 0.338 19 W C 0.624 177.239 176.519 0.159 0.000 1.257 19 W CA -1.676 55.671 57.345 0.003 0.000 1.243 19 W CB 0.748 30.161 29.460 -0.079 0.000 1.122 19 W HN -0.123 nan 8.180 nan 0.000 0.585 20 K N 5.253 125.826 120.400 0.288 0.000 2.262 20 K HA 0.261 4.582 4.320 0.001 0.000 0.282 20 K C -2.163 174.283 176.600 -0.257 0.000 1.066 20 K CA -1.476 54.801 56.287 -0.016 0.000 0.901 20 K CB 0.660 33.067 32.500 -0.154 0.000 1.089 20 K HN 0.009 nan 8.250 nan 0.000 0.476 21 P HA 0.067 nan 4.420 nan 0.000 0.274 21 P C -1.129 175.685 177.300 -0.810 0.000 1.231 21 P CA -0.028 62.492 63.100 -0.967 0.000 0.790 21 P CB 0.790 31.958 31.700 -0.886 0.000 0.951 22 H N 0.480 119.252 119.070 -0.498 0.000 2.679 22 H HA 0.266 4.822 4.556 0.002 0.000 0.360 22 H C 0.366 175.543 175.328 -0.252 0.000 1.105 22 H CA -0.746 55.061 56.048 -0.403 0.000 1.196 22 H CB 1.913 31.311 29.762 -0.607 0.000 1.636 22 H HN 0.345 nan 8.280 nan 0.000 0.531 23 K N 2.291 122.663 120.400 -0.047 0.000 2.440 23 K HA 0.183 4.504 4.320 0.001 0.000 0.270 23 K C -0.124 176.463 176.600 -0.023 0.000 0.980 23 K CA 0.050 56.310 56.287 -0.046 0.000 0.953 23 K CB 0.665 33.145 32.500 -0.032 0.000 0.925 23 K HN 0.325 nan 8.250 nan 0.000 0.497 24 L N 0.548 121.739 121.223 -0.053 0.000 2.279 24 L HA 0.286 4.627 4.340 0.001 0.000 0.262 24 L C -0.315 176.515 176.870 -0.066 0.000 1.019 24 L CA -0.929 53.879 54.840 -0.053 0.000 0.823 24 L CB 1.350 43.365 42.059 -0.073 0.000 1.358 24 L HN 0.504 nan 8.230 nan 0.000 0.432 25 D N 0.432 120.798 120.400 -0.057 0.000 2.443 25 D HA 0.291 4.932 4.640 0.001 0.000 0.221 25 D C -1.986 174.270 176.300 -0.073 0.000 1.097 25 D CA -2.096 51.873 54.000 -0.051 0.000 0.865 25 D CB 1.707 42.499 40.800 -0.015 0.000 1.034 25 D HN 0.083 nan 8.370 nan 0.000 0.511 26 P HA -0.219 nan 4.420 nan 0.000 0.216 26 P C 1.210 178.513 177.300 0.004 0.000 1.157 26 P CA 1.436 64.326 63.100 -0.350 0.000 0.880 26 P CB 0.321 31.462 31.700 -0.932 0.000 0.791 27 K N -0.162 120.338 120.400 0.166 0.000 2.063 27 K HA -0.196 4.125 4.320 0.001 0.000 0.208 27 K C 2.067 178.799 176.600 0.220 0.000 1.048 27 K CA 1.416 57.894 56.287 0.319 0.000 0.928 27 K CB -1.041 31.602 32.500 0.238 0.000 0.713 27 K HN 0.351 nan 8.250 nan 0.000 0.442 28 E N 0.577 120.851 120.200 0.122 0.000 2.077 28 E HA -0.177 4.174 4.350 0.001 0.000 0.193 28 E C 2.070 178.727 176.600 0.096 0.000 0.989 28 E CA 1.301 57.758 56.400 0.094 0.000 0.800 28 E CB 0.021 29.746 29.700 0.042 0.000 0.746 28 E HN 0.231 nan 8.360 nan 0.000 0.452 29 C N 0.512 119.852 119.300 0.067 0.000 2.432 29 C HA -0.106 4.355 4.460 0.001 0.000 0.277 29 C C 2.903 177.943 174.990 0.083 0.000 1.249 29 C CA 1.001 60.050 59.018 0.051 0.000 1.725 29 C CB -1.162 26.579 27.740 0.002 0.000 2.028 29 C HN 0.629 nan 8.230 nan 0.000 0.477 30 A N -0.012 122.895 122.820 0.146 0.000 1.917 30 A HA -0.306 4.015 4.320 0.001 0.000 0.219 30 A C 2.035 179.551 177.584 -0.114 0.000 1.182 30 A CA 2.425 54.493 52.037 0.052 0.000 0.633 30 A CB -0.778 18.376 19.000 0.256 0.000 0.819 30 A HN 0.683 nan 8.150 nan 0.000 0.448 31 Q N -0.197 119.673 119.800 0.118 0.000 1.993 31 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 31 Q C 1.866 177.990 176.000 0.207 0.000 0.984 31 Q CA 2.512 58.444 55.803 0.217 0.000 0.837 31 Q CB -0.558 28.328 28.738 0.247 0.000 0.902 31 Q HN 0.323 nan 8.270 nan 0.000 0.423 32 V N 1.089 121.099 119.914 0.160 0.000 2.407 32 V HA -0.265 3.856 4.120 0.001 0.000 0.248 32 V C 2.337 178.530 176.094 0.164 0.000 1.055 32 V CA 1.696 64.092 62.300 0.160 0.000 1.049 32 V CB -1.405 30.501 31.823 0.139 0.000 0.662 32 V HN 0.550 nan 8.190 nan 0.000 0.455 33 A N -0.576 122.319 122.820 0.124 0.000 1.877 33 A HA -0.286 4.035 4.320 0.001 0.000 0.216 33 A C 2.182 179.857 177.584 0.151 0.000 1.186 33 A CA 2.161 54.267 52.037 0.114 0.000 0.620 33 A CB -0.843 18.191 19.000 0.056 0.000 0.822 33 A HN 0.643 nan 8.150 nan 0.000 0.443 34 Y N 1.072 121.363 120.300 -0.016 0.000 2.165 34 Y HA -0.250 4.301 4.550 0.001 0.000 0.286 34 Y C 1.848 177.968 175.900 0.366 0.000 1.155 34 Y CA 2.168 60.312 58.100 0.073 0.000 1.164 34 Y CB -0.126 38.313 38.460 -0.035 0.000 0.978 34 Y HN 0.357 nan 8.280 nan 0.000 0.513 35 D N -0.434 120.243 120.400 0.462 0.000 2.117 35 D HA -0.109 4.532 4.640 0.001 0.000 0.198 35 D C 2.377 178.886 176.300 0.348 0.000 0.982 35 D CA 1.468 55.730 54.000 0.436 0.000 0.828 35 D CB -0.960 40.030 40.800 0.318 0.000 0.967 35 D HN 0.518 nan 8.370 nan 0.000 0.464 36 G N -0.064 108.892 108.800 0.261 0.000 2.442 36 G HA2 -0.330 3.631 3.960 0.001 0.000 0.219 36 G HA3 -0.330 3.631 3.960 0.001 0.000 0.219 36 G C 1.587 176.731 174.900 0.408 0.000 1.141 36 G CA 0.805 46.094 45.100 0.315 0.000 0.763 36 G HN 0.330 nan 8.290 nan 0.000 0.554 37 Y N 0.321 120.675 120.300 0.091 0.000 2.151 37 Y HA -0.227 4.323 4.550 0.001 0.000 0.284 37 Y C 2.360 178.116 175.900 -0.240 0.000 1.166 37 Y CA 1.959 59.970 58.100 -0.148 0.000 1.163 37 Y CB -0.246 37.915 38.460 -0.497 0.000 0.974 37 Y HN 0.313 nan 8.280 nan 0.000 0.511 38 W N -1.645 119.644 121.300 -0.019 0.000 2.576 38 W HA -0.026 4.634 4.660 0.001 0.000 0.270 38 W C 0.502 176.931 176.519 -0.149 0.000 1.255 38 W CA 0.231 57.501 57.345 -0.124 0.000 1.314 38 W CB -0.960 28.493 29.460 -0.013 0.000 1.101 38 W HN -0.055 nan 8.180 nan 0.000 0.595 39 Y N 3.732 124.035 120.300 0.005 0.000 2.846 39 Y HA -0.163 4.387 4.550 0.001 0.000 0.352 39 Y C 1.221 176.744 175.900 -0.629 0.000 1.298 39 Y CA 0.244 58.218 58.100 -0.210 0.000 1.634 39 Y CB -0.295 38.092 38.460 -0.123 0.000 1.214 39 Y HN 0.109 nan 8.280 nan 0.000 0.529 40 K N 3.800 123.550 120.400 -1.083 0.000 3.104 40 K HA -0.268 4.053 4.320 0.001 0.000 0.285 40 K C 0.904 177.063 176.600 -0.736 0.000 1.136 40 K CA 0.837 56.437 56.287 -1.146 0.000 0.842 40 K CB -1.810 29.502 32.500 -1.979 0.000 1.217 40 K HN 1.300 nan 8.250 nan 0.000 0.467 41 G N 0.002 108.527 108.800 -0.459 0.000 2.225 41 G HA2 -0.317 3.644 3.960 0.001 0.000 0.267 41 G HA3 -0.317 3.644 3.960 0.001 0.000 0.267 41 G C 0.489 175.288 174.900 -0.167 0.000 1.024 41 G CA 0.392 45.327 45.100 -0.276 0.000 0.784 41 G HN 0.259 nan 8.290 nan 0.000 0.507 42 F N 0.706 120.448 119.950 -0.347 0.000 2.216 42 F HA 0.289 4.817 4.527 0.001 0.000 0.300 42 F C 2.173 177.859 175.800 -0.191 0.000 1.085 42 F CA 1.651 59.451 58.000 -0.333 0.000 1.326 42 F CB -0.920 37.641 39.000 -0.731 0.000 1.027 42 F HN 1.226 nan 8.300 nan 0.000 0.497 43 G N -1.008 107.713 108.800 -0.132 0.000 2.660 43 G HA2 -0.231 3.730 3.960 0.001 0.000 0.247 43 G HA3 -0.231 3.730 3.960 0.001 0.000 0.247 43 G C 0.860 175.868 174.900 0.182 0.000 1.328 43 G CA -0.597 44.382 45.100 -0.201 0.000 0.884 43 G HN 0.312 nan 8.290 nan 0.000 0.531 44 C N -0.389 119.087 119.300 0.293 0.000 2.393 44 C HA 0.158 4.619 4.460 0.001 0.000 0.276 44 C C 3.192 178.332 174.990 0.249 0.000 1.215 44 C CA 2.070 61.263 59.018 0.291 0.000 1.743 44 C CB -1.806 26.043 27.740 0.183 0.000 2.044 44 C HN 1.815 nan 8.230 nan 0.000 0.464 45 G N -0.426 108.522 108.800 0.246 0.000 2.402 45 G HA2 -0.163 3.798 3.960 0.001 0.000 0.216 45 G HA3 -0.163 3.798 3.960 0.001 0.000 0.216 45 G C 1.398 176.510 174.900 0.354 0.000 1.162 45 G CA 0.858 46.124 45.100 0.276 0.000 0.777 45 G HN 0.523 nan 8.290 nan 0.000 0.539 46 F N 2.224 122.315 119.950 0.236 0.000 2.051 46 F HA 0.041 4.568 4.527 0.001 0.000 0.296 46 F C 2.652 178.657 175.800 0.342 0.000 1.122 46 F CA 1.924 60.113 58.000 0.315 0.000 1.201 46 F CB -0.546 38.647 39.000 0.322 0.000 0.978 46 F HN 0.127 nan 8.300 nan 0.000 0.472 47 G N -0.168 108.879 108.800 0.410 0.000 2.476 47 G HA2 -0.320 3.641 3.960 0.001 0.000 0.218 47 G HA3 -0.320 3.641 3.960 0.001 0.000 0.218 47 G C 1.783 176.771 174.900 0.146 0.000 1.164 47 G CA 1.152 46.397 45.100 0.242 0.000 0.768 47 G HN 0.658 nan 8.290 nan 0.000 0.560 48 A N 0.186 123.105 122.820 0.165 0.000 1.873 48 A HA 0.108 4.429 4.320 0.001 0.000 0.215 48 A C 2.213 179.846 177.584 0.081 0.000 1.186 48 A CA 1.606 53.710 52.037 0.112 0.000 0.616 48 A CB -0.611 18.457 19.000 0.115 0.000 0.823 48 A HN 0.382 nan 8.150 nan 0.000 0.442 49 F N -0.965 118.989 119.950 0.007 0.000 2.069 49 F HA -0.239 4.289 4.527 0.001 0.000 0.298 49 F C 2.206 177.978 175.800 -0.046 0.000 1.113 49 F CA 2.208 60.192 58.000 -0.028 0.000 1.214 49 F CB -0.622 38.384 39.000 0.009 0.000 0.978 49 F HN 0.373 nan 8.300 nan 0.000 0.474 50 Y N 1.002 121.242 120.300 -0.099 0.000 2.165 50 Y HA -0.293 4.258 4.550 0.001 0.000 0.286 50 Y C 2.864 178.586 175.900 -0.297 0.000 1.155 50 Y CA 2.018 59.903 58.100 -0.359 0.000 1.164 50 Y CB -0.739 37.305 38.460 -0.693 0.000 0.978 50 Y HN 0.217 nan 8.280 nan 0.000 0.513 51 S N -0.668 115.027 115.700 -0.007 0.000 2.465 51 S HA -0.188 4.282 4.470 0.001 0.000 0.241 51 S C 1.654 176.172 174.600 -0.138 0.000 1.000 51 S CA 1.595 59.781 58.200 -0.024 0.000 0.964 51 S CB -0.739 62.481 63.200 0.035 0.000 0.763 51 S HN 0.580 nan 8.310 nan 0.000 0.512 52 I N -0.130 120.303 120.570 -0.228 0.000 2.962 52 I HA 0.074 4.245 4.170 0.001 0.000 0.246 52 I C 2.107 178.079 176.117 -0.242 0.000 1.091 52 I CA 0.425 61.602 61.300 -0.206 0.000 1.469 52 I CB -0.043 37.851 38.000 -0.176 0.000 1.324 52 I HN 0.157 nan 8.210 nan 0.000 0.461 53 V N 0.940 120.618 119.914 -0.392 0.000 2.788 53 V HA -0.008 4.113 4.120 0.001 0.000 0.251 53 V C 2.407 178.393 176.094 -0.181 0.000 1.068 53 V CA 1.677 63.874 62.300 -0.171 0.000 1.090 53 V CB -0.832 30.814 31.823 -0.295 0.000 0.710 53 V HN 0.545 nan 8.190 nan 0.000 0.467 54 G N 0.070 108.448 108.800 -0.703 0.000 2.402 54 G HA2 -0.146 3.815 3.960 0.001 0.000 0.216 54 G HA3 -0.146 3.815 3.960 0.001 0.000 0.216 54 G C 1.538 175.880 174.900 -0.930 0.000 1.162 54 G CA 0.608 44.730 45.100 -1.630 0.000 0.777 54 G HN 0.442 nan 8.290 nan 0.000 0.539 55 L N -0.112 120.757 121.223 -0.589 0.000 2.156 55 L HA 0.040 4.381 4.340 0.001 0.000 0.208 55 L C 3.030 179.762 176.870 -0.231 0.000 1.095 55 L CA 0.665 55.328 54.840 -0.295 0.000 0.770 55 L CB -0.339 41.614 42.059 -0.178 0.000 0.914 55 L HN 0.239 nan 8.230 nan 0.000 0.439 56 M N -0.532 118.943 119.600 -0.208 0.000 2.229 56 M HA -0.105 4.376 4.480 0.001 0.000 0.264 56 M C 2.248 178.463 176.300 -0.142 0.000 1.063 56 M CA 1.683 56.862 55.300 -0.201 0.000 1.114 56 M CB -0.709 31.645 32.600 -0.410 0.000 1.387 56 M HN 0.334 nan 8.290 nan 0.000 0.420 57 G N 0.206 108.990 108.800 -0.027 0.000 2.394 57 G HA2 -0.169 3.792 3.960 0.001 0.000 0.215 57 G HA3 -0.169 3.792 3.960 0.001 0.000 0.215 57 G C 1.314 176.227 174.900 0.021 0.000 1.165 57 G CA 0.493 45.669 45.100 0.127 0.000 0.784 57 G HN 0.466 nan 8.290 nan 0.000 0.535 58 E N 0.368 120.524 120.200 -0.073 0.000 2.077 58 E HA -0.115 4.236 4.350 0.001 0.000 0.193 58 E C 2.486 178.989 176.600 -0.161 0.000 0.989 58 E CA 1.058 57.411 56.400 -0.078 0.000 0.800 58 E CB -0.040 29.613 29.700 -0.078 0.000 0.746 58 E HN 0.392 nan 8.360 nan 0.000 0.452 59 K N -0.377 119.835 120.400 -0.314 0.000 2.098 59 K HA -0.029 4.292 4.320 0.001 0.000 0.203 59 K C 1.005 177.190 176.600 -0.691 0.000 1.051 59 K CA 0.879 56.806 56.287 -0.600 0.000 0.957 59 K CB 0.226 32.144 32.500 -0.970 0.000 0.738 59 K HN 0.175 nan 8.250 nan 0.000 0.447 60 Y N -0.036 120.147 120.300 -0.195 0.000 2.612 60 Y HA 0.277 4.828 4.550 0.002 0.000 0.250 60 Y C 1.072 176.989 175.900 0.027 0.000 1.175 60 Y CA -0.282 57.732 58.100 -0.145 0.000 1.205 60 Y CB 0.718 38.965 38.460 -0.356 0.000 1.201 60 Y HN 0.179 nan 8.280 nan 0.000 0.532 61 G N 1.655 110.540 108.800 0.142 0.000 2.547 61 G HA2 -0.237 3.724 3.960 0.001 0.000 0.271 61 G HA3 -0.237 3.724 3.960 0.001 0.000 0.271 61 G C 0.367 175.377 174.900 0.182 0.000 1.209 61 G CA -0.395 44.789 45.100 0.139 0.000 0.959 61 G HN 0.702 nan 8.290 nan 0.000 0.563 62 A N 1.280 124.126 122.820 0.044 0.000 2.406 62 A HA 0.620 4.941 4.320 0.001 0.000 0.243 62 A C 0.003 177.338 177.584 -0.415 0.000 1.082 62 A CA 0.454 52.409 52.037 -0.137 0.000 0.786 62 A CB 0.351 19.283 19.000 -0.113 0.000 1.029 62 A HN 0.760 nan 8.150 nan 0.000 0.495 63 P HA -0.076 nan 4.420 nan 0.000 0.235 63 P C 0.668 177.500 177.300 -0.779 0.000 1.177 63 P CA 1.033 63.627 63.100 -0.844 0.000 0.785 63 P CB -0.100 30.926 31.700 -1.124 0.000 0.885 64 Y N 2.961 122.892 120.300 -0.615 0.000 2.096 64 Y HA -0.250 4.300 4.550 0.001 0.000 0.278 64 Y C 2.227 178.227 175.900 0.167 0.000 1.192 64 Y CA 1.680 59.663 58.100 -0.196 0.000 1.143 64 Y CB -2.089 36.349 38.460 -0.038 0.000 0.963 64 Y HN 0.138 nan 8.280 nan 0.000 0.505 65 N N 0.014 118.878 118.700 0.273 0.000 2.515 65 N HA -0.103 4.638 4.740 0.001 0.000 0.191 65 N C 0.708 176.375 175.510 0.262 0.000 1.182 65 N CA 0.588 53.840 53.050 0.337 0.000 0.879 65 N CB -0.234 38.399 38.487 0.243 0.000 0.984 65 N HN 0.433 nan 8.380 nan 0.000 0.453 66 Q N -0.473 119.426 119.800 0.166 0.000 2.282 66 Q HA 0.190 4.531 4.340 0.001 0.000 0.206 66 Q C -0.580 175.461 176.000 0.067 0.000 0.878 66 Q CA -0.353 55.513 55.803 0.104 0.000 0.944 66 Q CB 0.086 28.855 28.738 0.052 0.000 1.100 66 Q HN 0.386 nan 8.270 nan 0.000 0.509 67 F N 4.631 124.502 119.950 -0.131 0.000 2.484 67 F HA 0.143 4.671 4.527 0.001 0.000 0.360 67 F C -1.641 173.809 175.800 -0.583 0.000 1.101 67 F CA -2.013 55.780 58.000 -0.345 0.000 1.251 67 F CB 0.963 39.741 39.000 -0.370 0.000 1.132 67 F HN -0.114 nan 8.300 nan 0.000 0.570 68 P HA 0.039 nan 4.420 nan 0.000 0.244 68 P C 0.495 177.738 177.300 -0.095 0.000 1.769 68 P CA 0.296 63.183 63.100 -0.354 0.000 1.102 68 P CB -0.508 30.949 31.700 -0.405 0.000 1.937 69 F N 1.880 122.133 119.950 0.506 0.000 2.115 69 F HA -0.271 4.257 4.527 0.001 0.000 0.300 69 F C 2.563 178.707 175.800 0.573 0.000 1.092 69 F CA 1.663 60.050 58.000 0.645 0.000 1.245 69 F CB -1.249 38.175 39.000 0.708 0.000 0.995 69 F HN 0.219 nan 8.300 nan 0.000 0.481 70 A N -0.192 122.969 122.820 0.568 0.000 2.186 70 A HA -0.224 4.097 4.320 0.001 0.000 0.219 70 A C 2.169 179.709 177.584 -0.073 0.000 1.159 70 A CA 1.328 53.373 52.037 0.013 0.000 0.680 70 A CB -0.936 17.859 19.000 -0.342 0.000 0.787 70 A HN 0.537 nan 8.150 nan 0.000 0.467 71 M N -0.922 118.696 119.600 0.030 0.000 2.267 71 M HA -0.130 4.351 4.480 0.001 0.000 0.263 71 M C 1.139 177.441 176.300 0.003 0.000 1.063 71 M CA 1.544 56.819 55.300 -0.041 0.000 1.090 71 M CB -0.213 32.331 32.600 -0.093 0.000 1.392 71 M HN 0.363 nan 8.290 nan 0.000 0.422 72 L N 0.220 121.511 121.223 0.114 0.000 2.622 72 L HA -0.075 4.266 4.340 0.001 0.000 0.233 72 L C 2.182 179.139 176.870 0.145 0.000 1.156 72 L CA 0.760 55.691 54.840 0.150 0.000 0.866 72 L CB -0.613 41.564 42.059 0.198 0.000 0.980 72 L HN 0.392 nan 8.230 nan 0.000 0.448 73 E N 0.573 120.771 120.200 -0.003 0.000 2.268 73 E HA -0.226 4.124 4.350 0.001 0.000 0.195 73 E C 2.240 178.820 176.600 -0.034 0.000 0.995 73 E CA 0.829 57.171 56.400 -0.096 0.000 0.836 73 E CB 0.133 29.599 29.700 -0.391 0.000 0.763 73 E HN 0.523 nan 8.360 nan 0.000 0.491 74 A N 1.447 124.245 122.820 -0.037 0.000 2.032 74 A HA -0.196 4.125 4.320 0.001 0.000 0.221 74 A C 1.782 179.356 177.584 -0.016 0.000 1.165 74 A CA 1.449 53.462 52.037 -0.039 0.000 0.645 74 A CB -0.456 18.508 19.000 -0.061 0.000 0.807 74 A HN 0.304 nan 8.150 nan 0.000 0.453 75 N N -0.570 118.146 118.700 0.026 0.000 2.398 75 N HA -0.001 4.740 4.740 0.001 0.000 0.188 75 N C 0.319 175.870 175.510 0.068 0.000 1.122 75 N CA 0.084 53.161 53.050 0.045 0.000 0.866 75 N CB 0.125 38.682 38.487 0.116 0.000 0.970 75 N HN 0.487 nan 8.380 nan 0.000 0.462 76 K N 0.579 121.016 120.400 0.062 0.000 2.448 76 K HA 0.041 4.362 4.320 0.001 0.000 0.278 76 K C 0.801 177.440 176.600 0.065 0.000 1.009 76 K CA 0.594 56.918 56.287 0.061 0.000 0.995 76 K CB 0.313 32.832 32.500 0.031 0.000 0.917 76 K HN 0.231 nan 8.250 nan 0.000 0.481 77 G N 2.591 111.432 108.800 0.069 0.000 2.225 77 G HA2 -0.262 3.699 3.960 0.001 0.000 0.267 77 G HA3 -0.262 3.699 3.960 0.001 0.000 0.267 77 G C 0.627 175.580 174.900 0.089 0.000 1.024 77 G CA 0.667 45.811 45.100 0.073 0.000 0.784 77 G HN 1.330 nan 8.290 nan 0.000 0.507 78 G N -0.840 108.006 108.800 0.076 0.000 2.198 78 G HA2 0.011 3.972 3.960 0.001 0.000 0.257 78 G HA3 0.011 3.972 3.960 0.001 0.000 0.257 78 G C 0.547 175.504 174.900 0.096 0.000 1.042 78 G CA 0.205 45.351 45.100 0.076 0.000 0.791 78 G HN 2.142 nan 8.290 nan 0.000 0.502 79 I N -1.781 118.833 120.570 0.072 0.000 6.895 79 I HA -0.208 3.963 4.170 0.001 0.000 0.126 79 I C 1.017 177.223 176.117 0.147 0.000 1.832 79 I CA 0.466 61.794 61.300 0.046 0.000 2.037 79 I CB -1.700 36.274 38.000 -0.042 0.000 3.561 79 I HN 0.964 nan 8.210 nan 0.000 0.169 80 S N 3.523 119.299 115.700 0.127 0.000 3.559 80 S HA -0.184 4.287 4.470 0.001 0.000 0.369 80 S C 0.767 175.540 174.600 0.288 0.000 0.987 80 S CA 1.293 59.605 58.200 0.187 0.000 1.187 80 S CB -0.748 62.564 63.200 0.187 0.000 0.914 80 S HN 0.915 nan 8.310 nan 0.000 0.480 81 D N -2.809 117.698 120.400 0.179 0.000 3.012 81 D HA -0.206 4.435 4.640 0.001 0.000 0.222 81 D C 0.172 176.501 176.300 0.048 0.000 1.167 81 D CA 1.380 55.437 54.000 0.095 0.000 0.854 81 D CB -1.508 39.303 40.800 0.019 0.000 1.107 81 D HN 0.798 nan 8.370 nan 0.000 0.421 82 W N 0.869 122.168 121.300 -0.002 0.000 3.180 82 W HA 0.341 5.002 4.660 0.001 0.000 0.254 82 W C 1.954 178.475 176.519 0.004 0.000 1.318 82 W CA 0.989 58.329 57.345 -0.008 0.000 1.608 82 W CB -0.020 29.427 29.460 -0.021 0.000 1.124 82 W HN 0.295 nan 8.180 nan 0.000 0.694 83 G N 0.998 109.896 108.800 0.163 0.000 2.283 83 G HA2 -0.385 3.576 3.960 0.001 0.000 0.280 83 G HA3 -0.385 3.576 3.960 0.001 0.000 0.280 83 G C 0.755 175.738 174.900 0.139 0.000 1.029 83 G CA 0.971 46.154 45.100 0.139 0.000 0.840 83 G HN 0.321 nan 8.290 nan 0.000 0.505 84 T N -1.920 112.713 114.554 0.132 0.000 4.593 84 T HA 0.553 4.904 4.350 0.001 0.000 0.269 84 T C 1.329 176.048 174.700 0.033 0.000 0.942 84 T CA 0.224 62.376 62.100 0.087 0.000 1.517 84 T CB 0.214 69.128 68.868 0.076 0.000 2.123 84 T HN 1.088 nan 8.240 nan 0.000 0.377 85 I N 1.311 121.882 120.570 0.001 0.000 2.826 85 I HA 0.139 4.310 4.170 0.001 0.000 0.295 85 I C 0.238 176.322 176.117 -0.055 0.000 1.213 85 I CA -1.026 60.246 61.300 -0.047 0.000 1.436 85 I CB -0.481 37.512 38.000 -0.011 0.000 1.348 85 I HN 0.707 nan 8.210 nan 0.000 0.570 86 C N 8.216 127.430 119.300 -0.144 0.000 2.638 86 C HA 0.200 4.661 4.460 0.001 0.000 0.410 86 C C 2.014 176.972 174.990 -0.053 0.000 1.404 86 C CA 0.484 59.423 59.018 -0.131 0.000 1.651 86 C CB -0.778 26.791 27.740 -0.285 0.000 2.495 86 C HN 1.046 nan 8.230 nan 0.000 0.606 87 G N 3.528 112.345 108.800 0.028 0.000 2.505 87 G HA2 -0.254 3.707 3.960 0.001 0.000 0.220 87 G HA3 -0.254 3.707 3.960 0.001 0.000 0.220 87 G C 1.728 176.706 174.900 0.130 0.000 1.145 87 G CA 1.115 46.280 45.100 0.109 0.000 0.761 87 G HN 0.955 nan 8.290 nan 0.000 0.571 88 A N 0.417 123.280 122.820 0.072 0.000 1.933 88 A HA 0.080 4.401 4.320 0.001 0.000 0.218 88 A C 2.461 180.079 177.584 0.056 0.000 1.175 88 A CA 1.374 53.457 52.037 0.078 0.000 0.628 88 A CB -0.356 18.677 19.000 0.055 0.000 0.814 88 A HN 0.381 nan 8.150 nan 0.000 0.444 89 L N -2.300 118.912 121.223 -0.019 0.000 2.056 89 L HA -0.182 4.159 4.340 0.001 0.000 0.207 89 L C 2.622 179.574 176.870 0.138 0.000 1.078 89 L CA 1.858 56.704 54.840 0.010 0.000 0.749 89 L CB -0.680 41.198 42.059 -0.302 0.000 0.901 89 L HN 0.592 nan 8.230 nan 0.000 0.433 90 Y N 1.000 121.334 120.300 0.056 0.000 2.133 90 Y HA -0.149 4.402 4.550 0.001 0.000 0.287 90 Y C 2.393 178.339 175.900 0.076 0.000 1.134 90 Y CA 1.461 59.614 58.100 0.087 0.000 1.133 90 Y CB -0.781 37.714 38.460 0.060 0.000 0.987 90 Y HN 0.067 nan 8.280 nan 0.000 0.502 91 G N -0.065 108.764 108.800 0.049 0.000 2.505 91 G HA2 -0.346 3.614 3.960 0.001 0.000 0.220 91 G HA3 -0.346 3.614 3.960 0.001 0.000 0.220 91 G C 1.777 176.670 174.900 -0.012 0.000 1.145 91 G CA 1.342 46.502 45.100 0.100 0.000 0.761 91 G HN 0.632 nan 8.290 nan 0.000 0.571 92 A N 0.892 123.652 122.820 -0.100 0.000 1.872 92 A HA 0.433 4.754 4.320 0.001 0.000 0.214 92 A C 2.793 179.983 177.584 -0.657 0.000 1.187 92 A CA 2.003 53.906 52.037 -0.223 0.000 0.614 92 A CB -0.725 18.224 19.000 -0.086 0.000 0.826 92 A HN 0.821 nan 8.150 nan 0.000 0.442 93 A N -0.203 122.217 122.820 -0.665 0.000 2.015 93 A HA 0.253 4.574 4.320 0.001 0.000 0.219 93 A C 2.378 179.475 177.584 -0.812 0.000 1.163 93 A CA 1.698 53.111 52.037 -1.041 0.000 0.646 93 A CB -0.776 17.930 19.000 -0.490 0.000 0.806 93 A HN 0.964 nan 8.150 nan 0.000 0.448 94 A N 0.028 122.457 122.820 -0.651 0.000 1.972 94 A HA -0.098 4.223 4.320 0.001 0.000 0.219 94 A C 2.419 179.900 177.584 -0.173 0.000 1.169 94 A CA 2.352 54.116 52.037 -0.455 0.000 0.635 94 A CB -1.370 17.265 19.000 -0.608 0.000 0.810 94 A HN 0.778 nan 8.150 nan 0.000 0.446 95 T N -2.750 111.702 114.554 -0.170 0.000 2.833 95 T HA -0.156 4.195 4.350 0.001 0.000 0.269 95 T C 1.534 176.375 174.700 0.236 0.000 1.054 95 T CA 1.453 63.523 62.100 -0.049 0.000 1.135 95 T CB -0.644 68.180 68.868 -0.074 0.000 0.869 95 T HN 0.241 nan 8.240 nan 0.000 0.466 96 F N 2.236 122.263 119.950 0.129 0.000 2.202 96 F HA 0.113 4.641 4.527 0.001 0.000 0.301 96 F C 2.744 178.658 175.800 0.191 0.000 1.082 96 F CA -0.035 58.153 58.000 0.315 0.000 1.313 96 F CB -1.437 37.655 39.000 0.154 0.000 1.024 96 F HN 0.209 nan 8.300 nan 0.000 0.495 97 S N -0.004 115.799 115.700 0.171 0.000 2.607 97 S HA 0.073 4.544 4.470 0.001 0.000 0.224 97 S C 2.008 176.596 174.600 -0.020 0.000 0.969 97 S CA 0.130 58.368 58.200 0.063 0.000 0.927 97 S CB -0.274 62.970 63.200 0.073 0.000 0.772 97 S HN 0.292 nan 8.310 nan 0.000 0.533 98 L N -0.701 120.296 121.223 -0.376 0.000 2.418 98 L HA 0.153 4.494 4.340 0.001 0.000 0.218 98 L C 1.166 177.472 176.870 -0.940 0.000 1.125 98 L CA 0.930 55.220 54.840 -0.916 0.000 0.835 98 L CB -0.144 41.062 42.059 -1.421 0.000 0.953 98 L HN 0.360 nan 8.230 nan 0.000 0.454 99 F N -2.903 116.910 119.950 -0.228 0.000 2.619 99 F HA 0.166 4.694 4.527 0.001 0.000 0.281 99 F C 0.887 176.233 175.800 -0.756 0.000 1.065 99 F CA -0.536 57.076 58.000 -0.647 0.000 1.304 99 F CB 0.298 38.450 39.000 -1.414 0.000 1.059 99 F HN -0.120 nan 8.300 nan 0.000 0.648 100 W N 0.955 122.288 121.300 0.055 0.000 2.882 100 W HA 0.642 5.303 4.660 0.001 0.000 0.345 100 W C 0.265 176.284 176.519 -0.833 0.000 1.125 100 W CA -1.605 55.608 57.345 -0.220 0.000 1.167 100 W CB 0.859 30.215 29.460 -0.175 0.000 1.431 100 W HN -0.115 nan 8.180 nan 0.000 0.543 101 G N 0.574 108.942 108.800 -0.720 0.000 2.511 101 G HA2 0.311 4.272 3.960 0.001 0.000 0.316 101 G HA3 0.311 4.272 3.960 0.001 0.000 0.316 101 G C 0.767 175.411 174.900 -0.428 0.000 1.210 101 G CA -0.510 43.880 45.100 -1.184 0.000 0.969 101 G HN 0.566 nan 8.290 nan 0.000 0.492 102 R N -0.048 120.271 120.500 -0.302 0.000 2.234 102 R HA -0.262 4.078 4.340 0.001 0.000 0.241 102 R C 2.421 178.679 176.300 -0.070 0.000 1.115 102 R CA 2.665 58.694 56.100 -0.119 0.000 0.913 102 R CB -0.413 29.851 30.300 -0.060 0.000 0.911 102 R HN 0.587 nan 8.270 nan 0.000 0.430 103 K N -0.298 120.071 120.400 -0.051 0.000 2.074 103 K HA -0.211 4.110 4.320 0.001 0.000 0.209 103 K C 2.187 178.784 176.600 -0.005 0.000 1.048 103 K CA 2.242 58.522 56.287 -0.012 0.000 0.926 103 K CB -0.136 32.363 32.500 -0.002 0.000 0.713 103 K HN 0.455 nan 8.250 nan 0.000 0.444 104 E N 0.017 120.185 120.200 -0.053 0.000 2.158 104 E HA -0.097 4.254 4.350 0.001 0.000 0.191 104 E C 1.931 178.416 176.600 -0.192 0.000 0.982 104 E CA 0.729 57.057 56.400 -0.120 0.000 0.823 104 E CB 0.244 29.863 29.700 -0.136 0.000 0.766 104 E HN 0.046 nan 8.360 nan 0.000 0.468 105 V N 0.949 120.797 119.914 -0.110 0.000 2.667 105 V HA -0.210 3.911 4.120 0.001 0.000 0.252 105 V C 2.104 178.195 176.094 -0.005 0.000 1.065 105 V CA 1.567 63.822 62.300 -0.075 0.000 1.083 105 V CB -0.576 31.269 31.823 0.037 0.000 0.692 105 V HN 0.292 nan 8.190 nan 0.000 0.468 106 H N 1.991 121.013 119.070 -0.080 0.000 2.252 106 H HA -0.132 4.424 4.556 0.001 0.000 0.292 106 H C -0.037 175.277 175.328 -0.024 0.000 1.082 106 H CA 2.673 58.692 56.048 -0.048 0.000 1.229 106 H CB -1.366 28.382 29.762 -0.024 0.000 1.353 106 H HN 0.321 nan 8.280 nan 0.000 0.488 107 P HA -0.142 nan 4.420 nan 0.000 0.220 107 P C 1.591 178.951 177.300 0.101 0.000 1.148 107 P CA 1.635 64.722 63.100 -0.022 0.000 0.803 107 P CB -0.104 31.677 31.700 0.134 0.000 0.782 108 M N -0.707 118.851 119.600 -0.071 0.000 2.099 108 M HA -0.091 4.390 4.480 0.001 0.000 0.262 108 M C 2.226 178.548 176.300 0.036 0.000 1.067 108 M CA 1.530 56.714 55.300 -0.192 0.000 1.124 108 M CB -0.945 31.231 32.600 -0.705 0.000 1.353 108 M HN -0.235 nan 8.290 nan 0.000 0.410 109 V N 0.897 120.811 119.914 0.000 0.000 2.515 109 V HA -0.211 3.910 4.120 0.001 0.000 0.250 109 V C 1.924 177.864 176.094 -0.257 0.000 1.058 109 V CA 1.477 63.648 62.300 -0.215 0.000 1.064 109 V CB -0.924 30.657 31.823 -0.403 0.000 0.675 109 V HN 0.448 nan 8.190 nan 0.000 0.461 110 N N 0.406 119.023 118.700 -0.137 0.000 2.120 110 N HA -0.197 4.544 4.740 0.001 0.000 0.188 110 N C 1.903 177.453 175.510 0.066 0.000 1.024 110 N CA 1.765 54.779 53.050 -0.060 0.000 0.852 110 N CB -0.216 38.183 38.487 -0.146 0.000 1.003 110 N HN 0.742 nan 8.380 nan 0.000 0.424 111 E N 0.286 120.547 120.200 0.101 0.000 2.047 111 E HA -0.122 4.228 4.350 0.001 0.000 0.191 111 E C 1.944 178.612 176.600 0.113 0.000 0.987 111 E CA 0.601 57.089 56.400 0.147 0.000 0.799 111 E CB -0.222 29.612 29.700 0.223 0.000 0.752 111 E HN 0.124 nan 8.360 nan 0.000 0.449 112 L N 0.172 121.505 121.223 0.184 0.000 2.012 112 L HA -0.142 4.199 4.340 0.001 0.000 0.210 112 L C 2.040 179.253 176.870 0.571 0.000 1.073 112 L CA 1.787 56.820 54.840 0.322 0.000 0.748 112 L CB -0.719 41.532 42.059 0.320 0.000 0.891 112 L HN 0.198 nan 8.230 nan 0.000 0.431 113 F N 0.152 120.199 119.950 0.163 0.000 2.113 113 F HA -0.064 4.464 4.527 0.001 0.000 0.297 113 F C 2.698 178.563 175.800 0.109 0.000 1.103 113 F CA 1.223 59.310 58.000 0.145 0.000 1.248 113 F CB -1.040 38.022 39.000 0.103 0.000 0.999 113 F HN 0.090 nan 8.300 nan 0.000 0.475 114 R N -1.257 119.370 120.500 0.212 0.000 2.096 114 R HA -0.224 4.117 4.340 0.001 0.000 0.235 114 R C 2.136 178.302 176.300 -0.224 0.000 1.127 114 R CA 1.603 57.729 56.100 0.043 0.000 0.968 114 R CB -0.868 29.481 30.300 0.081 0.000 0.861 114 R HN 0.430 nan 8.270 nan 0.000 0.440 115 W N 0.597 121.469 121.300 -0.713 0.000 2.355 115 W HA -0.269 4.392 4.660 0.001 0.000 0.309 115 W C 1.936 178.325 176.519 -0.218 0.000 1.206 115 W CA 1.300 58.107 57.345 -0.897 0.000 1.284 115 W CB -0.669 28.381 29.460 -0.684 0.000 1.145 115 W HN 0.061 nan 8.180 nan 0.000 0.502 116 Y N 1.723 121.865 120.300 -0.264 0.000 2.128 116 Y HA -0.273 4.278 4.550 0.001 0.000 0.284 116 Y C 2.378 178.062 175.900 -0.361 0.000 1.154 116 Y CA 2.831 60.649 58.100 -0.471 0.000 1.149 116 Y CB -0.647 37.745 38.460 -0.113 0.000 0.976 116 Y HN 0.118 nan 8.280 nan 0.000 0.505 117 E N -0.764 119.388 120.200 -0.081 0.000 2.085 117 E HA -0.209 4.142 4.350 0.001 0.000 0.194 117 E C 2.144 178.641 176.600 -0.172 0.000 0.994 117 E CA 2.102 58.451 56.400 -0.085 0.000 0.801 117 E CB -0.253 29.466 29.700 0.033 0.000 0.743 117 E HN 0.553 nan 8.360 nan 0.000 0.453 118 V N -1.764 118.048 119.914 -0.170 0.000 3.125 118 V HA 0.066 4.186 4.120 0.001 0.000 0.249 118 V C 1.076 177.065 176.094 -0.175 0.000 1.113 118 V CA 0.146 62.385 62.300 -0.101 0.000 1.106 118 V CB 0.101 31.965 31.823 0.068 0.000 0.768 118 V HN -0.080 nan 8.190 nan 0.000 0.468 119 T N 2.828 117.158 114.554 -0.374 0.000 2.901 119 T HA 0.211 4.562 4.350 0.001 0.000 0.301 119 T C 0.056 174.548 174.700 -0.346 0.000 1.012 119 T CA 0.043 61.914 62.100 -0.382 0.000 1.135 119 T CB 0.464 68.891 68.868 -0.736 0.000 0.936 119 T HN 0.448 nan 8.240 nan 0.000 0.539 120 K N 3.687 123.977 120.400 -0.182 0.000 2.316 120 K HA 0.409 4.730 4.320 0.001 0.000 0.289 120 K C -0.477 176.042 176.600 -0.135 0.000 1.070 120 K CA -0.132 56.077 56.287 -0.131 0.000 0.928 120 K CB 0.403 32.873 32.500 -0.050 0.000 1.039 120 K HN 0.433 nan 8.250 nan 0.000 0.480 121 L N 4.434 125.556 121.223 -0.168 0.000 2.309 121 L HA 0.565 4.905 4.340 0.001 0.000 0.261 121 L C -2.235 174.595 176.870 -0.067 0.000 1.021 121 L CA -2.449 52.312 54.840 -0.131 0.000 0.823 121 L CB 2.025 43.935 42.059 -0.249 0.000 1.366 121 L HN 0.477 nan 8.230 nan 0.000 0.423 122 P HA 0.285 nan 4.420 nan 0.000 0.276 122 P C 0.015 177.349 177.300 0.058 0.000 1.252 122 P CA -0.181 62.935 63.100 0.027 0.000 0.802 122 P CB 1.918 33.654 31.700 0.061 0.000 1.035 123 I N -1.173 119.455 120.570 0.097 0.000 3.812 123 I HA 0.123 4.294 4.170 0.001 0.000 0.292 123 I C 1.252 177.416 176.117 0.079 0.000 1.206 123 I CA -0.127 61.216 61.300 0.071 0.000 1.370 123 I CB -0.011 38.031 38.000 0.070 0.000 1.328 123 I HN 0.174 nan 8.210 nan 0.000 0.453 124 F N 3.360 123.296 119.950 -0.023 0.000 2.563 124 F HA 0.130 4.657 4.527 0.001 0.000 0.363 124 F C 0.271 176.049 175.800 -0.038 0.000 1.123 124 F CA 0.492 58.468 58.000 -0.040 0.000 1.307 124 F CB 0.327 39.328 39.000 0.003 0.000 1.115 124 F HN -0.007 nan 8.300 nan 0.000 0.592 125 N N 6.548 124.747 118.700 -0.835 0.000 2.454 125 N HA 0.303 5.044 4.740 0.001 0.000 0.291 125 N C -2.262 172.628 175.510 -1.034 0.000 1.079 125 N CA -1.694 50.988 53.050 -0.613 0.000 0.893 125 N CB 2.278 40.573 38.487 -0.320 0.000 1.512 125 N HN 0.329 nan 8.380 nan 0.000 0.497 126 P HA 0.165 nan 4.420 nan 0.000 0.245 126 P C 0.826 177.933 177.300 -0.323 0.000 1.206 126 P CA 0.686 63.402 63.100 -0.639 0.000 0.781 126 P CB 0.461 31.760 31.700 -0.668 0.000 0.994 127 G N 1.974 110.621 108.800 -0.254 0.000 2.543 127 G HA2 -0.271 3.689 3.960 0.001 0.000 0.286 127 G HA3 -0.271 3.689 3.960 0.001 0.000 0.286 127 G C 0.407 175.257 174.900 -0.083 0.000 1.153 127 G CA 0.499 45.512 45.100 -0.145 0.000 0.968 127 G HN 0.274 nan 8.290 nan 0.000 0.544 128 D N 1.757 122.122 120.400 -0.059 0.000 2.339 128 D HA 0.344 4.985 4.640 0.001 0.000 0.217 128 D C 2.155 178.445 176.300 -0.016 0.000 1.050 128 D CA 0.827 54.809 54.000 -0.030 0.000 0.856 128 D CB 0.112 40.897 40.800 -0.024 0.000 0.922 128 D HN 0.669 nan 8.370 nan 0.000 0.518 129 A N 0.827 123.636 122.820 -0.018 0.000 2.238 129 A HA 0.317 4.638 4.320 0.001 0.000 0.208 129 A C 1.283 178.920 177.584 0.090 0.000 1.177 129 A CA -0.059 51.998 52.037 0.033 0.000 0.804 129 A CB -0.164 18.865 19.000 0.048 0.000 0.823 129 A HN 0.148 nan 8.150 nan 0.000 0.482 130 A N 0.083 122.937 122.820 0.056 0.000 2.545 130 A HA 0.238 4.559 4.320 0.001 0.000 0.253 130 A C 0.861 178.416 177.584 -0.048 0.000 1.074 130 A CA 0.115 52.229 52.037 0.129 0.000 0.760 130 A CB -0.026 19.026 19.000 0.086 0.000 1.005 130 A HN 0.609 nan 8.150 nan 0.000 0.506 131 Q N 2.255 121.870 119.800 -0.308 0.000 2.384 131 Q HA 0.080 4.421 4.340 0.001 0.000 0.207 131 Q C 1.620 177.129 176.000 -0.819 0.000 0.904 131 Q CA 0.694 56.029 55.803 -0.779 0.000 0.933 131 Q CB 0.571 28.440 28.738 -1.449 0.000 1.077 131 Q HN 0.899 nan 8.270 nan 0.000 0.522 132 G N 0.942 109.419 108.800 -0.539 0.000 2.728 132 G HA2 0.222 4.183 3.960 0.001 0.000 0.223 132 G HA3 0.222 4.183 3.960 0.001 0.000 0.223 132 G C 0.143 175.066 174.900 0.040 0.000 1.379 132 G CA 0.523 45.571 45.100 -0.086 0.000 0.870 132 G HN 0.190 nan 8.290 nan 0.000 0.591 133 V N -1.536 118.451 119.914 0.121 0.000 2.686 133 V HA 0.696 4.816 4.120 0.001 0.000 0.306 133 V C -0.864 175.289 176.094 0.099 0.000 1.065 133 V CA -1.406 60.954 62.300 0.100 0.000 0.894 133 V CB 1.693 33.591 31.823 0.125 0.000 1.004 133 V HN 0.225 nan 8.190 nan 0.000 0.424 134 K N 2.629 123.064 120.400 0.058 0.000 2.237 134 K HA 0.766 5.087 4.320 0.001 0.000 0.270 134 K C 0.632 177.260 176.600 0.047 0.000 1.015 134 K CA 0.920 57.233 56.287 0.043 0.000 0.949 134 K CB 1.235 33.745 32.500 0.017 0.000 0.976 134 K HN 1.501 nan 8.250 nan 0.000 0.472 135 G N 2.133 110.954 108.800 0.035 0.000 2.225 135 G HA2 -0.113 3.848 3.960 0.001 0.000 0.203 135 G HA3 -0.113 3.848 3.960 0.001 0.000 0.203 135 G C -1.655 173.266 174.900 0.036 0.000 1.335 135 G CA -0.805 44.315 45.100 0.033 0.000 1.183 135 G HN 0.586 nan 8.290 nan 0.000 0.488 136 D N -0.266 120.163 120.400 0.048 0.000 2.457 136 D HA 0.774 5.415 4.640 0.001 0.000 0.240 136 D C -0.263 176.092 176.300 0.092 0.000 1.041 136 D CA -0.256 53.776 54.000 0.053 0.000 0.861 136 D CB 2.002 42.822 40.800 0.034 0.000 1.394 136 D HN 0.461 nan 8.370 nan 0.000 0.473 137 L N 2.224 123.518 121.223 0.118 0.000 2.401 137 L HA 0.543 4.884 4.340 0.001 0.000 0.266 137 L C -2.282 174.705 176.870 0.194 0.000 0.991 137 L CA -1.893 53.065 54.840 0.196 0.000 0.818 137 L CB 2.037 44.254 42.059 0.263 0.000 1.321 137 L HN 0.246 nan 8.230 nan 0.000 0.413 138 P HA 0.289 nan 4.420 nan 0.000 0.269 138 P C -0.982 176.499 177.300 0.302 0.000 1.209 138 P CA -0.006 63.187 63.100 0.154 0.000 0.776 138 P CB 0.549 32.242 31.700 -0.010 0.000 0.876 139 M N 1.414 121.121 119.600 0.179 0.000 2.578 139 M HA 0.569 5.050 4.480 0.001 0.000 0.321 139 M C -0.108 176.275 176.300 0.139 0.000 1.182 139 M CA -0.192 55.205 55.300 0.161 0.000 0.965 139 M CB 2.064 34.705 32.600 0.068 0.000 1.694 139 M HN 0.451 nan 8.290 nan 0.000 0.461 140 S N 0.552 116.321 115.700 0.115 0.000 2.567 140 S HA 0.846 5.316 4.470 0.001 0.000 0.270 140 S C -1.398 173.178 174.600 -0.039 0.000 1.152 140 S CA -1.135 57.108 58.200 0.072 0.000 0.835 140 S CB 1.516 64.820 63.200 0.174 0.000 1.115 140 S HN 0.872 nan 8.310 nan 0.000 0.459 141 A N 1.292 124.075 122.820 -0.062 0.000 2.274 141 A HA 0.693 5.014 4.320 0.001 0.000 0.309 141 A C 1.113 178.633 177.584 -0.107 0.000 1.226 141 A CA -0.148 51.804 52.037 -0.142 0.000 0.853 141 A CB 0.526 19.462 19.000 -0.107 0.000 1.146 141 A HN 1.566 nan 8.150 nan 0.000 0.518 142 S N 1.530 117.123 115.700 -0.178 0.000 2.395 142 S HA -0.023 4.448 4.470 0.001 0.000 0.225 142 S C 0.777 175.357 174.600 -0.033 0.000 1.027 142 S CA 1.077 59.227 58.200 -0.083 0.000 0.965 142 S CB -0.267 62.883 63.200 -0.083 0.000 0.812 142 S HN 1.037 nan 8.310 nan 0.000 0.482 143 D N 0.304 120.674 120.400 -0.051 0.000 3.041 143 D HA -0.163 4.478 4.640 0.001 0.000 0.220 143 D C -0.398 175.923 176.300 0.035 0.000 1.157 143 D CA 1.093 55.093 54.000 -0.001 0.000 0.876 143 D CB -1.509 39.299 40.800 0.012 0.000 1.107 143 D HN 0.517 nan 8.370 nan 0.000 0.422 144 S N -1.812 113.923 115.700 0.057 0.000 2.543 144 S HA 0.478 4.949 4.470 0.001 0.000 0.273 144 S C 0.224 174.906 174.600 0.137 0.000 1.152 144 S CA -0.232 58.015 58.200 0.079 0.000 0.910 144 S CB 1.745 64.978 63.200 0.056 0.000 1.105 144 S HN -0.012 nan 8.310 nan 0.000 0.465 145 V N 4.509 124.436 119.914 0.021 0.000 3.541 145 V HA 0.285 4.406 4.120 0.001 0.000 0.267 145 V C 0.409 176.388 176.094 -0.192 0.000 1.213 145 V CA 0.691 62.874 62.300 -0.195 0.000 1.149 145 V CB -0.351 31.253 31.823 -0.365 0.000 0.822 145 V HN 0.676 nan 8.190 nan 0.000 0.462 146 L N -0.920 120.274 121.223 -0.049 0.000 2.290 146 L HA 0.153 4.494 4.340 0.001 0.000 0.284 146 L C 1.546 178.427 176.870 0.018 0.000 1.078 146 L CA -0.309 54.525 54.840 -0.009 0.000 0.815 146 L CB 0.949 43.034 42.059 0.044 0.000 1.162 146 L HN 0.189 nan 8.230 nan 0.000 0.435 147 C N 1.865 121.174 119.300 0.015 0.000 2.401 147 C HA -0.239 4.222 4.460 0.001 0.000 0.276 147 C C 2.686 177.705 174.990 0.048 0.000 1.233 147 C CA 1.402 60.438 59.018 0.029 0.000 1.753 147 C CB -0.828 26.935 27.740 0.039 0.000 2.029 147 C HN 1.042 nan 8.230 nan 0.000 0.478 148 H N 0.327 119.409 119.070 0.019 0.000 2.290 148 H HA -0.095 4.462 4.556 0.001 0.000 0.298 148 H C 1.910 177.254 175.328 0.026 0.000 1.087 148 H CA 2.494 58.552 56.048 0.017 0.000 1.291 148 H CB -0.392 29.373 29.762 0.004 0.000 1.369 148 H HN 0.505 nan 8.280 nan 0.000 0.492 149 I N -0.714 119.788 120.570 -0.115 0.000 2.252 149 I HA -0.258 3.912 4.170 0.001 0.000 0.245 149 I C 2.727 178.800 176.117 -0.074 0.000 1.102 149 I CA 1.331 62.555 61.300 -0.127 0.000 1.385 149 I CB -0.551 37.456 38.000 0.012 0.000 1.064 149 I HN 0.336 nan 8.210 nan 0.000 0.414 150 S N 0.745 116.440 115.700 -0.008 0.000 2.343 150 S HA -0.145 4.326 4.470 0.001 0.000 0.219 150 S C 2.082 176.695 174.600 0.021 0.000 1.033 150 S CA 1.739 59.957 58.200 0.030 0.000 1.014 150 S CB -0.314 62.946 63.200 0.099 0.000 0.915 150 S HN 0.207 nan 8.310 nan 0.000 0.435 151 V N 1.508 121.418 119.914 -0.008 0.000 2.244 151 V HA -0.104 4.016 4.120 0.001 0.000 0.244 151 V C 2.728 178.879 176.094 0.094 0.000 1.042 151 V CA 2.167 64.484 62.300 0.028 0.000 1.006 151 V CB -1.230 30.598 31.823 0.008 0.000 0.641 151 V HN 0.517 nan 8.190 nan 0.000 0.446 152 S N -0.448 115.217 115.700 -0.058 0.000 2.365 152 S HA -0.315 4.156 4.470 0.001 0.000 0.225 152 S C 2.008 176.637 174.600 0.047 0.000 1.039 152 S CA 2.143 60.300 58.200 -0.073 0.000 1.033 152 S CB -0.375 62.599 63.200 -0.378 0.000 0.887 152 S HN 0.571 nan 8.310 nan 0.000 0.447 153 K N -0.267 120.158 120.400 0.041 0.000 2.002 153 K HA -0.184 4.136 4.320 0.001 0.000 0.209 153 K C 2.004 178.740 176.600 0.227 0.000 1.048 153 K CA 1.532 57.900 56.287 0.135 0.000 0.930 153 K CB -0.299 32.254 32.500 0.088 0.000 0.714 153 K HN 0.508 nan 8.250 nan 0.000 0.438 154 W N 1.162 122.472 121.300 0.018 0.000 2.335 154 W HA -0.298 4.362 4.660 0.001 0.000 0.311 154 W C 2.066 178.601 176.519 0.027 0.000 1.213 154 W CA 1.620 58.972 57.345 0.012 0.000 1.274 154 W CB -0.542 28.915 29.460 -0.005 0.000 1.148 154 W HN 0.151 nan 8.180 nan 0.000 0.498 155 C N -0.661 118.840 119.300 0.335 0.000 2.432 155 C HA -0.223 4.237 4.460 0.001 0.000 0.277 155 C C 2.500 177.500 174.990 0.017 0.000 1.249 155 C CA 1.266 60.358 59.018 0.123 0.000 1.725 155 C CB -1.843 26.043 27.740 0.244 0.000 2.028 155 C HN 0.556 nan 8.230 nan 0.000 0.477 156 Y N 2.070 122.351 120.300 -0.032 0.000 2.049 156 Y HA -0.212 4.339 4.550 0.001 0.000 0.277 156 Y C 2.363 178.209 175.900 -0.089 0.000 1.143 156 Y CA 2.082 60.155 58.100 -0.046 0.000 1.115 156 Y CB -0.866 37.582 38.460 -0.020 0.000 0.975 156 Y HN 0.415 nan 8.280 nan 0.000 0.487 157 E N -0.332 119.744 120.200 -0.207 0.000 2.118 157 E HA -0.220 4.131 4.350 0.001 0.000 0.195 157 E C 1.384 177.770 176.600 -0.357 0.000 0.992 157 E CA 1.270 57.469 56.400 -0.334 0.000 0.804 157 E CB -0.193 29.416 29.700 -0.152 0.000 0.741 157 E HN 0.564 nan 8.360 nan 0.000 0.458 158 N N 0.381 118.835 118.700 -0.410 0.000 2.270 158 N HA 0.009 4.750 4.740 0.001 0.000 0.198 158 N C -0.343 174.964 175.510 -0.338 0.000 1.117 158 N CA 0.134 52.911 53.050 -0.455 0.000 0.845 158 N CB 0.685 38.696 38.487 -0.793 0.000 0.980 158 N HN -0.097 nan 8.380 nan 0.000 0.486 159 K N 0.601 120.842 120.400 -0.264 0.000 3.035 159 K HA -0.136 4.185 4.320 0.001 0.000 0.262 159 K C -0.747 175.778 176.600 -0.124 0.000 1.024 159 K CA 0.484 56.672 56.287 -0.164 0.000 0.748 159 K CB -1.714 30.697 32.500 -0.147 0.000 1.247 159 K HN 0.362 nan 8.250 nan 0.000 0.482 160 I N 0.400 120.884 120.570 -0.144 0.000 2.460 160 I HA 0.182 4.353 4.170 0.001 0.000 0.298 160 I C 0.738 176.872 176.117 0.029 0.000 0.989 160 I CA -0.901 60.356 61.300 -0.073 0.000 1.173 160 I CB 1.656 39.569 38.000 -0.144 0.000 1.338 160 I HN 0.052 nan 8.210 nan 0.000 0.456 161 E N 3.077 123.316 120.200 0.065 0.000 2.331 161 E HA 0.236 4.587 4.350 0.001 0.000 0.272 161 E C 0.390 177.071 176.600 0.136 0.000 1.036 161 E CA -0.288 56.164 56.400 0.088 0.000 0.864 161 E CB 1.437 31.177 29.700 0.068 0.000 1.035 161 E HN 0.748 nan 8.360 nan 0.000 0.408 162 A N 2.818 125.716 122.820 0.130 0.000 2.248 162 A HA -0.089 4.232 4.320 0.001 0.000 0.210 162 A C 1.780 179.434 177.584 0.117 0.000 1.174 162 A CA 1.114 53.236 52.037 0.141 0.000 0.750 162 A CB -0.076 18.992 19.000 0.112 0.000 0.780 162 A HN 0.532 nan 8.150 nan 0.000 0.478 163 T N -1.360 113.257 114.554 0.105 0.000 3.014 163 T HA 0.160 4.511 4.350 0.001 0.000 0.250 163 T C 1.045 175.809 174.700 0.107 0.000 1.060 163 T CA 0.653 62.807 62.100 0.091 0.000 1.040 163 T CB -0.192 68.717 68.868 0.068 0.000 0.971 163 T HN 0.412 nan 8.240 nan 0.000 0.497 164 S N 0.879 116.654 115.700 0.125 0.000 2.566 164 S HA 0.063 4.534 4.470 0.001 0.000 0.280 164 S C 1.447 176.144 174.600 0.161 0.000 1.343 164 S CA -0.013 58.268 58.200 0.135 0.000 1.036 164 S CB 0.499 63.788 63.200 0.148 0.000 0.866 164 S HN 0.310 nan 8.310 nan 0.000 0.526 165 K N 2.058 122.552 120.400 0.156 0.000 2.283 165 K HA -0.107 4.214 4.320 0.001 0.000 0.202 165 K C 2.163 178.899 176.600 0.227 0.000 1.048 165 K CA 1.192 57.593 56.287 0.189 0.000 0.948 165 K CB -0.095 32.498 32.500 0.156 0.000 0.742 165 K HN 0.645 nan 8.250 nan 0.000 0.458 166 Q N 0.315 120.248 119.800 0.222 0.000 2.046 166 Q HA -0.189 4.151 4.340 0.001 0.000 0.200 166 Q C 1.995 178.169 176.000 0.289 0.000 0.975 166 Q CA 1.768 57.735 55.803 0.274 0.000 0.836 166 Q CB -0.075 28.845 28.738 0.303 0.000 0.896 166 Q HN 0.236 nan 8.270 nan 0.000 0.428 167 R N 0.214 120.886 120.500 0.287 0.000 2.148 167 R HA -0.046 4.295 4.340 0.001 0.000 0.223 167 R C 1.951 178.264 176.300 0.021 0.000 1.088 167 R CA 1.796 57.974 56.100 0.130 0.000 0.985 167 R CB -0.619 29.835 30.300 0.257 0.000 0.880 167 R HN 0.179 nan 8.270 nan 0.000 0.451 168 S N -0.403 115.371 115.700 0.124 0.000 2.436 168 S HA -0.077 4.394 4.470 0.001 0.000 0.228 168 S C 1.905 176.554 174.600 0.081 0.000 1.014 168 S CA 0.672 58.948 58.200 0.126 0.000 0.950 168 S CB -0.073 63.263 63.200 0.228 0.000 0.784 168 S HN 0.456 nan 8.310 nan 0.000 0.504 169 E N 2.374 122.716 120.200 0.236 0.000 2.072 169 E HA -0.050 4.301 4.350 0.001 0.000 0.190 169 E C 2.247 178.904 176.600 0.095 0.000 0.982 169 E CA 1.124 57.729 56.400 0.342 0.000 0.803 169 E CB -0.432 29.483 29.700 0.357 0.000 0.755 169 E HN 0.569 nan 8.360 nan 0.000 0.453 170 R N -0.183 120.304 120.500 -0.022 0.000 2.080 170 R HA -0.152 4.189 4.340 0.001 0.000 0.236 170 R C 2.185 178.317 176.300 -0.280 0.000 1.137 170 R CA 1.914 57.896 56.100 -0.197 0.000 0.943 170 R CB -0.918 29.037 30.300 -0.575 0.000 0.846 170 R HN 0.359 nan 8.270 nan 0.000 0.431 171 C N 0.050 119.143 119.300 -0.345 0.000 2.419 171 C HA -0.006 4.455 4.460 0.001 0.000 0.281 171 C C 2.670 177.221 174.990 -0.732 0.000 1.336 171 C CA 0.831 59.614 59.018 -0.391 0.000 1.770 171 C CB -1.306 26.302 27.740 -0.221 0.000 1.929 171 C HN 0.792 nan 8.230 nan 0.000 0.509 172 G N 0.224 108.332 108.800 -1.153 0.000 2.408 172 G HA2 -0.168 3.793 3.960 0.001 0.000 0.217 172 G HA3 -0.168 3.793 3.960 0.001 0.000 0.217 172 G C 1.818 176.465 174.900 -0.421 0.000 1.150 172 G CA 0.288 44.442 45.100 -1.578 0.000 0.776 172 G HN 0.583 nan 8.290 nan 0.000 0.542 173 R N -0.244 120.248 120.500 -0.013 0.000 2.090 173 R HA 0.197 4.537 4.340 0.001 0.000 0.228 173 R C 2.551 178.893 176.300 0.071 0.000 1.110 173 R CA 0.441 56.695 56.100 0.256 0.000 0.973 173 R CB -0.405 30.102 30.300 0.346 0.000 0.869 173 R HN 0.296 nan 8.270 nan 0.000 0.440 174 L N 0.273 121.479 121.223 -0.027 0.000 2.083 174 L HA -0.164 4.176 4.340 0.001 0.000 0.209 174 L C 2.187 179.090 176.870 0.054 0.000 1.083 174 L CA 1.320 56.179 54.840 0.032 0.000 0.752 174 L CB -0.716 41.345 42.059 0.003 0.000 0.899 174 L HN 0.232 nan 8.230 nan 0.000 0.433 175 T N -0.002 114.521 114.554 -0.052 0.000 2.759 175 T HA -0.220 4.131 4.350 0.001 0.000 0.269 175 T C 1.985 176.694 174.700 0.014 0.000 1.042 175 T CA 1.444 63.540 62.100 -0.007 0.000 1.140 175 T CB -0.195 68.649 68.868 -0.041 0.000 0.864 175 T HN 0.485 nan 8.240 nan 0.000 0.455 176 A N 1.920 124.690 122.820 -0.083 0.000 1.873 176 A HA -0.124 4.197 4.320 0.001 0.000 0.215 176 A C 2.149 179.740 177.584 0.012 0.000 1.186 176 A CA 1.567 53.471 52.037 -0.222 0.000 0.616 176 A CB -0.612 17.826 19.000 -0.937 0.000 0.823 176 A HN 0.353 nan 8.150 nan 0.000 0.442 177 D N 0.253 120.730 120.400 0.128 0.000 2.123 177 D HA -0.099 4.541 4.640 0.001 0.000 0.196 177 D C 2.173 178.732 176.300 0.432 0.000 0.992 177 D CA 1.583 55.778 54.000 0.325 0.000 0.833 177 D CB -0.361 40.676 40.800 0.395 0.000 0.954 177 D HN 0.439 nan 8.370 nan 0.000 0.455 178 A N 1.021 124.069 122.820 0.380 0.000 1.929 178 A HA 0.059 4.380 4.320 0.001 0.000 0.216 178 A C 2.323 180.011 177.584 0.174 0.000 1.176 178 A CA 1.805 54.050 52.037 0.347 0.000 0.628 178 A CB -0.503 18.673 19.000 0.292 0.000 0.816 178 A HN 0.227 nan 8.150 nan 0.000 0.444 179 A N -0.957 121.950 122.820 0.144 0.000 1.877 179 A HA -0.047 4.274 4.320 0.001 0.000 0.216 179 A C 2.058 179.697 177.584 0.092 0.000 1.186 179 A CA 1.552 53.644 52.037 0.092 0.000 0.620 179 A CB -0.765 18.277 19.000 0.070 0.000 0.822 179 A HN 0.641 nan 8.150 nan 0.000 0.443 180 F N 0.783 120.733 119.950 -0.001 0.000 2.069 180 F HA -0.208 4.319 4.527 0.001 0.000 0.298 180 F C 2.260 178.011 175.800 -0.081 0.000 1.113 180 F CA 2.476 60.471 58.000 -0.009 0.000 1.214 180 F CB -0.082 38.945 39.000 0.044 0.000 0.978 180 F HN 0.187 nan 8.300 nan 0.000 0.474 181 K N 0.978 121.407 120.400 0.049 0.000 2.057 181 K HA -0.091 4.230 4.320 0.001 0.000 0.207 181 K C 2.058 178.537 176.600 -0.202 0.000 1.049 181 K CA 1.626 57.735 56.287 -0.297 0.000 0.931 181 K CB -0.964 30.919 32.500 -1.027 0.000 0.714 181 K HN 0.286 nan 8.250 nan 0.000 0.440 182 A N 0.537 123.324 122.820 -0.055 0.000 1.902 182 A HA -0.058 4.263 4.320 0.001 0.000 0.217 182 A C 2.381 179.994 177.584 0.047 0.000 1.181 182 A CA 2.115 54.222 52.037 0.117 0.000 0.623 182 A CB -1.100 18.001 19.000 0.168 0.000 0.818 182 A HN 0.437 nan 8.150 nan 0.000 0.443 183 A N -0.041 122.742 122.820 -0.062 0.000 1.883 183 A HA -0.212 4.109 4.320 0.001 0.000 0.217 183 A C 1.924 179.396 177.584 -0.187 0.000 1.186 183 A CA 1.703 53.664 52.037 -0.126 0.000 0.624 183 A CB -0.636 18.245 19.000 -0.198 0.000 0.822 183 A HN 0.639 nan 8.150 nan 0.000 0.444 184 E N -0.388 119.650 120.200 -0.269 0.000 2.085 184 E HA -0.185 4.166 4.350 0.001 0.000 0.194 184 E C 1.925 178.442 176.600 -0.139 0.000 0.994 184 E CA 1.330 57.593 56.400 -0.229 0.000 0.801 184 E CB -0.353 29.199 29.700 -0.247 0.000 0.743 184 E HN 0.724 nan 8.360 nan 0.000 0.453 185 I N 0.894 121.390 120.570 -0.124 0.000 2.226 185 I HA -0.269 3.901 4.170 0.001 0.000 0.245 185 I C 2.404 178.349 176.117 -0.288 0.000 1.100 185 I CA 0.977 62.210 61.300 -0.112 0.000 1.374 185 I CB -0.212 37.716 38.000 -0.119 0.000 1.057 185 I HN 0.088 nan 8.210 nan 0.000 0.413 186 I N 0.812 121.200 120.570 -0.303 0.000 2.163 186 I HA -0.323 3.848 4.170 0.001 0.000 0.243 186 I C 2.304 178.287 176.117 -0.224 0.000 1.085 186 I CA 1.374 62.479 61.300 -0.325 0.000 1.347 186 I CB -0.528 37.397 38.000 -0.125 0.000 1.044 186 I HN 0.299 nan 8.210 nan 0.000 0.408 187 N N 0.511 119.120 118.700 -0.152 0.000 2.036 187 N HA -0.173 4.568 4.740 0.001 0.000 0.195 187 N C 1.839 177.295 175.510 -0.090 0.000 1.037 187 N CA 2.135 55.119 53.050 -0.110 0.000 0.855 187 N CB -0.873 37.551 38.487 -0.105 0.000 1.033 187 N HN 0.309 nan 8.380 nan 0.000 0.423 188 T N 0.871 115.387 114.554 -0.063 0.000 2.759 188 T HA -0.153 4.198 4.350 0.001 0.000 0.269 188 T C 1.895 176.626 174.700 0.052 0.000 1.042 188 T CA 1.463 63.572 62.100 0.014 0.000 1.140 188 T CB -0.096 68.815 68.868 0.071 0.000 0.864 188 T HN 0.199 nan 8.240 nan 0.000 0.455 189 K N 1.557 121.879 120.400 -0.129 0.000 2.025 189 K HA 0.080 4.401 4.320 0.001 0.000 0.207 189 K C 2.015 178.466 176.600 -0.248 0.000 1.049 189 K CA 1.231 57.273 56.287 -0.408 0.000 0.933 189 K CB -0.763 31.027 32.500 -1.183 0.000 0.714 189 K HN 0.356 nan 8.250 nan 0.000 0.438 190 I N 1.012 121.494 120.570 -0.146 0.000 2.208 190 I HA -0.295 3.876 4.170 0.001 0.000 0.245 190 I C 1.539 177.643 176.117 -0.022 0.000 1.097 190 I CA 1.505 62.796 61.300 -0.015 0.000 1.363 190 I CB -0.406 37.581 38.000 -0.021 0.000 1.051 190 I HN 0.255 nan 8.210 nan 0.000 0.413 191 D N 0.585 120.965 120.400 -0.033 0.000 2.091 191 D HA -0.157 4.483 4.640 0.001 0.000 0.199 191 D C 2.086 178.377 176.300 -0.014 0.000 0.980 191 D CA 1.258 55.245 54.000 -0.022 0.000 0.831 191 D CB -0.301 40.484 40.800 -0.026 0.000 0.987 191 D HN 0.413 nan 8.370 nan 0.000 0.460 192 Q N 0.410 120.208 119.800 -0.004 0.000 2.444 192 Q HA 0.225 4.566 4.340 0.001 0.000 0.206 192 Q C 1.295 177.297 176.000 0.003 0.000 0.948 192 Q CA 0.275 56.078 55.803 0.001 0.000 0.946 192 Q CB 0.445 29.184 28.738 0.002 0.000 1.027 192 Q HN 0.237 nan 8.270 nan 0.000 0.513 193 G N 2.543 111.336 108.800 -0.012 0.000 2.652 193 G HA2 -0.412 3.549 3.960 0.001 0.000 0.318 193 G HA3 -0.412 3.549 3.960 0.001 0.000 0.318 193 G C 0.401 175.283 174.900 -0.030 0.000 1.295 193 G CA 0.580 45.674 45.100 -0.009 0.000 0.999 193 G HN 0.372 nan 8.290 nan 0.000 0.548 194 K N 1.025 121.423 120.400 -0.003 0.000 2.551 194 K HA 0.084 4.405 4.320 0.001 0.000 0.192 194 K C 1.119 177.722 176.600 0.006 0.000 1.027 194 K CA 0.632 56.915 56.287 -0.007 0.000 1.059 194 K CB 0.123 32.631 32.500 0.013 0.000 0.831 194 K HN 0.388 nan 8.250 nan 0.000 0.508 195 D N 0.376 120.782 120.400 0.010 0.000 2.354 195 D HA -0.037 4.604 4.640 0.001 0.000 0.209 195 D C 0.283 176.584 176.300 0.003 0.000 1.015 195 D CA -0.003 53.997 54.000 -0.000 0.000 0.867 195 D CB 0.058 40.847 40.800 -0.018 0.000 0.933 195 D HN 0.075 nan 8.370 nan 0.000 0.520 196 F N 2.368 122.234 119.950 -0.141 0.000 2.623 196 F HA -0.141 4.386 4.527 0.001 0.000 0.381 196 F C 0.434 176.152 175.800 -0.136 0.000 1.081 196 F CA 0.650 58.549 58.000 -0.169 0.000 1.293 196 F CB 0.331 39.172 39.000 -0.265 0.000 1.006 196 F HN -0.366 nan 8.300 nan 0.000 0.578 197 K N 3.950 123.900 120.400 -0.750 0.000 2.469 197 K HA 0.279 4.600 4.320 0.001 0.000 0.254 197 K C -0.961 175.235 176.600 -0.673 0.000 0.939 197 K CA -1.080 54.940 56.287 -0.446 0.000 0.812 197 K CB 2.008 34.353 32.500 -0.257 0.000 1.301 197 K HN 0.551 nan 8.250 nan 0.000 0.433 198 S N 0.425 115.968 115.700 -0.261 0.000 2.549 198 S HA 0.026 4.497 4.470 0.001 0.000 0.279 198 S C 1.135 175.681 174.600 -0.090 0.000 1.321 198 S CA -0.182 57.949 58.200 -0.115 0.000 1.054 198 S CB 0.520 63.748 63.200 0.047 0.000 0.899 198 S HN 0.686 nan 8.310 nan 0.000 0.497 199 T N 2.288 116.833 114.554 -0.014 0.000 3.100 199 T HA 0.249 4.600 4.350 0.001 0.000 0.253 199 T C 0.109 174.793 174.700 -0.027 0.000 1.118 199 T CA 0.160 62.235 62.100 -0.042 0.000 1.058 199 T CB -0.389 68.445 68.868 -0.056 0.000 0.953 199 T HN 0.423 nan 8.240 nan 0.000 0.515 200 F N 3.995 123.958 119.950 0.021 0.000 2.361 200 F HA 0.467 4.995 4.527 0.001 0.000 0.364 200 F C -1.998 173.825 175.800 0.039 0.000 1.117 200 F CA -2.729 55.308 58.000 0.062 0.000 1.071 200 F CB 1.240 40.316 39.000 0.128 0.000 1.188 200 F HN -0.034 nan 8.300 nan 0.000 0.464 201 P HA -0.003 nan 4.420 nan 0.000 0.271 201 P C -0.130 177.246 177.300 0.127 0.000 1.244 201 P CA -0.494 62.663 63.100 0.094 0.000 0.793 201 P CB 0.843 32.571 31.700 0.046 0.000 0.984 202 M N 0.744 120.398 119.600 0.089 0.000 2.250 202 M HA -0.019 4.462 4.480 0.001 0.000 0.325 202 M C 0.137 176.498 176.300 0.102 0.000 1.084 202 M CA 0.305 55.662 55.300 0.094 0.000 1.161 202 M CB 0.136 32.780 32.600 0.073 0.000 1.481 202 M HN 0.243 nan 8.290 nan 0.000 0.449 203 Q N 2.701 122.567 119.800 0.111 0.000 2.392 203 Q HA 0.218 4.559 4.340 0.001 0.000 0.262 203 Q C 0.940 176.992 176.000 0.086 0.000 1.003 203 Q CA 0.507 56.374 55.803 0.106 0.000 0.888 203 Q CB 0.715 29.520 28.738 0.111 0.000 1.260 203 Q HN 0.832 nan 8.270 nan 0.000 0.435 204 A N 1.668 124.535 122.820 0.077 0.000 1.851 204 A HA -0.262 4.059 4.320 0.001 0.000 0.216 204 A C 2.081 179.704 177.584 0.066 0.000 1.195 204 A CA 2.203 54.278 52.037 0.064 0.000 0.622 204 A CB -1.248 17.786 19.000 0.057 0.000 0.831 204 A HN 0.867 nan 8.150 nan 0.000 0.444 205 S N -0.270 115.474 115.700 0.073 0.000 2.370 205 S HA -0.155 4.315 4.470 0.001 0.000 0.226 205 S C 1.776 176.426 174.600 0.084 0.000 1.033 205 S CA 1.622 59.869 58.200 0.078 0.000 1.011 205 S CB -1.203 62.049 63.200 0.088 0.000 0.852 205 S HN 0.315 nan 8.310 nan 0.000 0.457 206 V N 2.297 122.266 119.914 0.091 0.000 2.287 206 V HA -0.186 3.935 4.120 0.001 0.000 0.248 206 V C 2.926 179.068 176.094 0.081 0.000 1.053 206 V CA 2.231 64.588 62.300 0.095 0.000 1.027 206 V CB -1.333 30.552 31.823 0.103 0.000 0.646 206 V HN 0.584 nan 8.190 nan 0.000 0.447 207 S N 0.756 116.499 115.700 0.070 0.000 2.355 207 S HA -0.186 4.285 4.470 0.001 0.000 0.222 207 S C 2.243 176.870 174.600 0.046 0.000 1.031 207 S CA 1.718 59.951 58.200 0.055 0.000 0.993 207 S CB -0.404 62.825 63.200 0.049 0.000 0.859 207 S HN 0.823 nan 8.310 nan 0.000 0.453 208 S N 1.099 116.827 115.700 0.048 0.000 2.357 208 S HA -0.092 4.379 4.470 0.001 0.000 0.221 208 S C 2.116 176.743 174.600 0.045 0.000 1.031 208 S CA 1.154 59.378 58.200 0.039 0.000 0.982 208 S CB -1.090 62.133 63.200 0.039 0.000 0.853 208 S HN 0.582 nan 8.310 nan 0.000 0.458 209 C N 2.179 121.523 119.300 0.073 0.000 2.446 209 C HA 0.167 4.628 4.460 0.001 0.000 0.277 209 C C 3.088 178.144 174.990 0.110 0.000 1.275 209 C CA 0.292 59.381 59.018 0.117 0.000 1.727 209 C CB -1.974 25.844 27.740 0.130 0.000 2.010 209 C HN 0.760 nan 8.230 nan 0.000 0.486 210 G N 0.714 109.564 108.800 0.084 0.000 2.485 210 G HA2 -0.212 3.749 3.960 0.001 0.000 0.221 210 G HA3 -0.212 3.749 3.960 0.001 0.000 0.221 210 G C 1.506 176.409 174.900 0.006 0.000 1.115 210 G CA 0.732 45.870 45.100 0.063 0.000 0.751 210 G HN 0.654 nan 8.290 nan 0.000 0.567 211 E N -0.273 119.920 120.200 -0.012 0.000 2.130 211 E HA -0.153 4.198 4.350 0.001 0.000 0.196 211 E C 2.446 178.978 176.600 -0.113 0.000 0.998 211 E CA 1.402 57.773 56.400 -0.048 0.000 0.806 211 E CB -0.202 29.474 29.700 -0.040 0.000 0.738 211 E HN 0.564 nan 8.360 nan 0.000 0.459 212 C N -0.781 118.408 119.300 -0.185 0.000 2.406 212 C HA 0.108 4.569 4.460 0.001 0.000 0.343 212 C C 2.277 176.994 174.990 -0.455 0.000 1.397 212 C CA -0.274 58.523 59.018 -0.368 0.000 2.069 212 C CB -0.698 26.720 27.740 -0.535 0.000 2.374 212 C HN 0.438 nan 8.230 nan 0.000 0.545 213 H N -0.182 118.812 119.070 -0.126 0.000 2.547 213 H HA 0.161 4.718 4.556 0.001 0.000 0.272 213 H C 0.952 176.238 175.328 -0.069 0.000 0.989 213 H CA 0.979 56.958 56.048 -0.115 0.000 1.214 213 H CB 0.109 29.854 29.762 -0.028 0.000 1.389 213 H HN 0.406 nan 8.280 nan 0.000 0.577 214 M N -0.074 119.542 119.600 0.026 0.000 2.625 214 M HA 0.125 4.606 4.480 0.001 0.000 0.396 214 M C -0.359 175.935 176.300 -0.011 0.000 1.174 214 M CA 0.227 55.544 55.300 0.027 0.000 0.898 214 M CB 1.159 33.795 32.600 0.061 0.000 1.450 214 M HN -0.236 nan 8.290 nan 0.000 0.522 215 T N 0.644 115.164 114.554 -0.058 0.000 2.809 215 T HA 0.301 4.652 4.350 0.001 0.000 0.296 215 T C -0.205 174.450 174.700 -0.075 0.000 1.015 215 T CA -0.726 61.339 62.100 -0.059 0.000 0.954 215 T CB 1.393 70.220 68.868 -0.069 0.000 0.950 215 T HN 0.127 nan 8.240 nan 0.000 0.450 216 K N 1.883 122.255 120.400 -0.047 0.000 2.550 216 K HA 0.206 4.527 4.320 0.001 0.000 0.280 216 K C 1.416 177.983 176.600 -0.056 0.000 0.987 216 K CA 1.571 57.832 56.287 -0.045 0.000 1.048 216 K CB -0.149 32.337 32.500 -0.024 0.000 0.879 216 K HN 0.896 nan 8.250 nan 0.000 0.491 217 G N 2.638 111.401 108.800 -0.061 0.000 2.284 217 G HA2 -0.281 3.679 3.960 0.001 0.000 0.230 217 G HA3 -0.281 3.679 3.960 0.001 0.000 0.230 217 G C 0.172 175.017 174.900 -0.092 0.000 1.021 217 G CA 0.061 45.124 45.100 -0.061 0.000 0.619 217 G HN 0.726 nan 8.290 nan 0.000 0.510 218 N N 1.362 119.983 118.700 -0.132 0.000 2.492 218 N HA 0.212 4.953 4.740 0.001 0.000 0.260 218 N C 0.748 176.107 175.510 -0.251 0.000 1.215 218 N CA 0.631 53.567 53.050 -0.189 0.000 0.923 218 N CB 0.703 39.047 38.487 -0.238 0.000 1.092 218 N HN 0.242 nan 8.380 nan 0.000 0.448 219 D N 2.009 122.268 120.400 -0.234 0.000 2.350 219 D HA -0.026 4.615 4.640 0.001 0.000 0.216 219 D C 0.799 176.802 176.300 -0.495 0.000 0.968 219 D CA 0.756 54.623 54.000 -0.222 0.000 0.894 219 D CB 0.185 40.919 40.800 -0.110 0.000 0.909 219 D HN 0.554 nan 8.370 nan 0.000 0.520 220 A N 0.189 122.540 122.820 -0.782 0.000 2.470 220 A HA 0.104 4.425 4.320 0.001 0.000 0.251 220 A C 0.906 177.614 177.584 -1.459 0.000 1.245 220 A CA -0.422 50.675 52.037 -1.566 0.000 0.932 220 A CB -0.165 18.214 19.000 -1.034 0.000 1.037 220 A HN 0.012 nan 8.150 nan 0.000 0.522 221 N N 0.853 119.018 118.700 -0.892 0.000 2.892 221 N HA -0.010 4.731 4.740 0.001 0.000 0.300 221 N C 0.260 175.590 175.510 -0.301 0.000 1.211 221 N CA 0.073 52.855 53.050 -0.447 0.000 1.158 221 N CB -0.295 38.043 38.487 -0.249 0.000 1.455 221 N HN 0.556 nan 8.380 nan 0.000 0.524 222 W N 0.590 121.964 121.300 0.123 0.000 2.871 222 W HA 0.417 5.078 4.660 0.001 0.000 0.267 222 W C 0.604 177.166 176.519 0.071 0.000 1.180 222 W CA -0.480 56.918 57.345 0.089 0.000 1.463 222 W CB -0.772 28.743 29.460 0.090 0.000 0.966 222 W HN 0.320 nan 8.180 nan 0.000 0.605 223 A N 2.295 125.290 122.820 0.291 0.000 2.388 223 A HA 0.479 4.800 4.320 0.001 0.000 0.257 223 A C 0.156 177.821 177.584 0.135 0.000 1.095 223 A CA 0.224 52.372 52.037 0.185 0.000 0.791 223 A CB 0.465 19.548 19.000 0.137 0.000 1.029 223 A HN -0.163 nan 8.150 nan 0.000 0.489 224 K N 0.555 121.025 120.400 0.117 0.000 2.378 224 K HA 0.700 5.021 4.320 0.001 0.000 0.252 224 K C -0.277 176.384 176.600 0.101 0.000 0.931 224 K CA 0.310 56.655 56.287 0.097 0.000 0.794 224 K CB 1.835 34.384 32.500 0.082 0.000 1.181 224 K HN 1.798 nan 8.250 nan 0.000 0.425 225 G N 1.965 110.829 108.800 0.106 0.000 2.764 225 G HA2 -0.040 3.921 3.960 0.001 0.000 0.678 225 G HA3 -0.040 3.921 3.960 0.001 0.000 0.678 225 G C -0.194 174.786 174.900 0.133 0.000 1.341 225 G CA -0.705 44.467 45.100 0.121 0.000 0.836 225 G HN 0.591 nan 8.290 nan 0.000 0.632 226 I N -0.726 119.937 120.570 0.154 0.000 3.654 226 I HA 0.512 4.683 4.170 0.001 0.000 0.337 226 I C 0.808 177.022 176.117 0.162 0.000 1.568 226 I CA -0.688 60.706 61.300 0.156 0.000 1.115 226 I CB 0.102 38.202 38.000 0.167 0.000 1.300 226 I HN 0.357 nan 8.210 nan 0.000 0.471 227 M N 1.610 121.301 119.600 0.153 0.000 2.240 227 M HA 0.142 4.623 4.480 0.001 0.000 0.333 227 M C 0.043 176.419 176.300 0.127 0.000 1.110 227 M CA 0.083 55.467 55.300 0.139 0.000 1.173 227 M CB 0.559 33.228 32.600 0.115 0.000 1.458 227 M HN 0.175 nan 8.290 nan 0.000 0.458 228 D N 0.703 121.172 120.400 0.115 0.000 2.450 228 D HA 0.020 4.661 4.640 0.001 0.000 0.247 228 D C 0.369 176.735 176.300 0.110 0.000 1.162 228 D CA -0.087 53.978 54.000 0.107 0.000 0.879 228 D CB 0.788 41.644 40.800 0.092 0.000 1.163 228 D HN 0.569 nan 8.370 nan 0.000 0.472 229 C N 2.256 121.633 119.300 0.129 0.000 2.456 229 C HA -0.051 4.410 4.460 0.001 0.000 0.279 229 C C 2.435 177.517 174.990 0.154 0.000 1.427 229 C CA 0.206 59.331 59.018 0.179 0.000 1.778 229 C CB -1.129 26.729 27.740 0.197 0.000 1.842 229 C HN 0.729 nan 8.230 nan 0.000 0.531 230 T N 2.588 117.206 114.554 0.108 0.000 2.624 230 T HA -0.158 4.192 4.350 0.001 0.000 0.268 230 T C -0.231 174.504 174.700 0.058 0.000 1.041 230 T CA 2.204 64.355 62.100 0.085 0.000 1.159 230 T CB -1.453 67.456 68.868 0.068 0.000 0.863 230 T HN 0.424 nan 8.240 nan 0.000 0.434 231 P HA -0.016 nan 4.420 nan 0.000 0.216 231 P C 1.299 178.585 177.300 -0.023 0.000 1.153 231 P CA 1.001 64.109 63.100 0.013 0.000 0.858 231 P CB -0.139 31.571 31.700 0.015 0.000 0.789 232 C N -3.665 115.586 119.300 -0.082 0.000 2.611 232 C HA 0.124 4.585 4.460 0.001 0.000 0.282 232 C C 1.540 176.361 174.990 -0.281 0.000 1.321 232 C CA 0.163 59.045 59.018 -0.226 0.000 1.747 232 C CB -1.464 26.044 27.740 -0.388 0.000 2.124 232 C HN 0.313 nan 8.230 nan 0.000 0.531 233 H N 0.214 119.301 119.070 0.028 0.000 2.490 233 H HA 0.267 4.824 4.556 0.001 0.000 0.285 233 H C 0.841 176.187 175.328 0.030 0.000 1.127 233 H CA 0.104 56.167 56.048 0.025 0.000 0.993 233 H CB 0.267 30.042 29.762 0.021 0.000 1.653 233 H HN 0.302 nan 8.280 nan 0.000 0.557 234 S N -0.709 115.053 115.700 0.105 0.000 2.629 234 S HA 0.180 4.651 4.470 0.001 0.000 0.236 234 S C 1.621 176.256 174.600 0.058 0.000 1.010 234 S CA 0.312 58.559 58.200 0.078 0.000 0.981 234 S CB 0.787 64.023 63.200 0.060 0.000 0.919 234 S HN 0.720 nan 8.310 nan 0.000 0.514 235 G N 3.575 112.408 108.800 0.055 0.000 2.258 235 G HA2 -0.322 3.639 3.960 0.001 0.000 0.274 235 G HA3 -0.322 3.639 3.960 0.001 0.000 0.274 235 G C 0.319 175.238 174.900 0.031 0.000 1.021 235 G CA 0.711 45.837 45.100 0.042 0.000 0.798 235 G HN 0.677 nan 8.290 nan 0.000 0.507 236 T N -3.387 111.182 114.554 0.026 0.000 2.748 236 T HA 0.609 4.960 4.350 0.001 0.000 0.304 236 T C 1.885 176.593 174.700 0.013 0.000 1.041 236 T CA 0.490 62.603 62.100 0.022 0.000 1.033 236 T CB 1.305 70.185 68.868 0.019 0.000 0.995 236 T HN 1.351 nan 8.240 nan 0.000 0.536 237 A N 1.044 123.873 122.820 0.016 0.000 1.908 237 A HA 0.130 4.451 4.320 0.001 0.000 0.218 237 A C 2.714 180.285 177.584 -0.021 0.000 1.181 237 A CA 1.979 54.023 52.037 0.011 0.000 0.627 237 A CB -1.631 17.386 19.000 0.029 0.000 0.818 237 A HN 1.279 nan 8.150 nan 0.000 0.445 238 A N -0.358 122.440 122.820 -0.037 0.000 1.917 238 A HA -0.135 4.186 4.320 0.001 0.000 0.219 238 A C 2.247 179.788 177.584 -0.072 0.000 1.182 238 A CA 2.450 54.438 52.037 -0.081 0.000 0.633 238 A CB -1.292 17.660 19.000 -0.080 0.000 0.819 238 A HN 0.915 nan 8.150 nan 0.000 0.448 239 T N -2.853 111.678 114.554 -0.038 0.000 3.188 239 T HA 0.211 4.562 4.350 0.001 0.000 0.250 239 T C 0.537 175.230 174.700 -0.012 0.000 1.077 239 T CA -0.285 61.799 62.100 -0.027 0.000 0.967 239 T CB -0.075 68.779 68.868 -0.023 0.000 1.006 239 T HN 0.301 nan 8.240 nan 0.000 0.552 240 Q N 1.990 121.780 119.800 -0.017 0.000 2.318 240 Q HA 0.304 4.645 4.340 0.001 0.000 0.222 240 Q C -0.018 175.981 176.000 -0.001 0.000 1.003 240 Q CA -0.554 55.249 55.803 0.000 0.000 0.936 240 Q CB 0.393 29.135 28.738 0.006 0.000 1.204 240 Q HN 0.313 nan 8.270 nan 0.000 0.524 241 N N 1.633 120.351 118.700 0.030 0.000 2.423 241 N HA -0.081 4.660 4.740 0.001 0.000 0.275 241 N C 0.258 175.788 175.510 0.033 0.000 1.283 241 N CA 0.394 53.487 53.050 0.072 0.000 0.932 241 N CB 0.412 38.952 38.487 0.088 0.000 1.185 241 N HN 0.222 nan 8.380 nan 0.000 0.483 242 K N 3.007 123.383 120.400 -0.041 0.000 2.426 242 K HA 0.032 4.353 4.320 0.001 0.000 0.193 242 K C 0.745 177.236 176.600 -0.181 0.000 1.028 242 K CA 0.352 56.470 56.287 -0.281 0.000 1.047 242 K CB 0.079 32.224 32.500 -0.591 0.000 0.821 242 K HN 0.512 nan 8.250 nan 0.000 0.513 243 F N 0.804 120.729 119.950 -0.042 0.000 2.661 243 F HA -0.030 4.498 4.527 0.001 0.000 0.298 243 F C 0.889 176.701 175.800 0.019 0.000 1.137 243 F CA 0.220 58.216 58.000 -0.007 0.000 1.454 243 F CB 0.288 39.277 39.000 -0.018 0.000 1.103 243 F HN -0.348 nan 8.300 nan 0.000 0.577 244 V N -0.201 119.814 119.914 0.169 0.000 2.709 244 V HA 0.230 4.351 4.120 0.001 0.000 0.308 244 V C -0.361 175.795 176.094 0.103 0.000 1.062 244 V CA -1.591 60.780 62.300 0.118 0.000 0.901 244 V CB 1.615 33.496 31.823 0.096 0.000 1.003 244 V HN 0.230 nan 8.190 nan 0.000 0.425 245 N N 2.953 121.702 118.700 0.082 0.000 2.650 245 N HA -0.272 4.469 4.740 0.001 0.000 0.272 245 N C -0.716 174.858 175.510 0.106 0.000 1.058 245 N CA 1.127 54.218 53.050 0.068 0.000 0.765 245 N CB -0.906 37.612 38.487 0.052 0.000 0.902 245 N HN 0.993 nan 8.380 nan 0.000 0.551 246 H N 1.530 120.593 119.070 -0.012 0.000 3.092 246 H HA 0.489 5.046 4.556 0.001 0.000 0.308 246 H C -1.878 173.432 175.328 -0.029 0.000 1.047 246 H CA -1.336 54.695 56.048 -0.028 0.000 1.466 246 H CB 0.685 30.414 29.762 -0.055 0.000 1.597 246 H HN 0.331 nan 8.280 nan 0.000 0.512 247 P HA 0.000 nan 4.420 nan 0.000 0.216 247 P CA 0.000 62.922 63.100 -0.296 0.000 0.800 247 P CB 0.000 31.594 31.700 -0.177 0.000 0.726