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 3n9i_1_B DATA FIRST_RESID 15 DATA SEQUENCE KPIVFSGAQP SGELTIGNYM GALRQWVQMQ DDYDCIYCIV DLHAITARQD DATA SEQUENCE PALLRKRTLD TLALYLACGI DPKKSTIFVQ SHVPEHSQLS WALNCYTYFG DATA SEQUENCE ELSRMTQFKD KSARYAENIN AGLFDYPVLM AADILLYQTN QVPVGEDQKQ DATA SEQUENCE HLELSRDIAS RFNNLYGDIF KIPEPFIPKA GARVMSLQDP TKKMSKSDDN DATA SEQUENCE RNNVIELLED PKSVVKKIKR AMTDSDEPAL IRYDVEKKAG VSNLLDILSG DATA SEQUENCE VTGQSIPELE AQFTGQMYGH LKGAVADAVS GMLSELQERY RTYREDEALL DATA SEQUENCE QDVMREGAAK ARARAQVTLA KVYEAIGFVA QP 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.611 176.600 0.019 0.000 0.988 15 K CA 0.000 56.263 56.287 -0.039 0.000 0.838 15 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 16 P HA 0.371 nan 4.420 nan 0.000 0.268 16 P C -0.390 177.034 177.300 0.207 0.000 1.205 16 P CA -0.396 62.796 63.100 0.153 0.000 0.771 16 P CB 0.289 32.144 31.700 0.259 0.000 0.858 17 I N 2.213 122.872 120.570 0.147 0.000 2.325 17 I HA 0.170 4.340 4.170 0.000 0.000 0.291 17 I C -0.191 175.977 176.117 0.084 0.000 1.019 17 I CA -0.554 60.814 61.300 0.114 0.000 1.302 17 I CB 0.922 38.987 38.000 0.108 0.000 1.401 17 I HN -0.023 nan 8.210 nan 0.000 0.485 18 V N 7.425 127.336 119.914 -0.006 0.000 2.448 18 V HA 0.359 4.479 4.120 0.000 0.000 0.295 18 V C -0.624 175.328 176.094 -0.236 0.000 1.025 18 V CA -0.684 61.511 62.300 -0.175 0.000 0.859 18 V CB 1.714 33.275 31.823 -0.437 0.000 0.988 18 V HN 0.435 nan 8.190 nan 0.000 0.431 19 F N 3.767 123.525 119.950 -0.320 0.000 2.482 19 F HA 0.733 5.260 4.527 0.000 0.000 0.331 19 F C 0.078 175.650 175.800 -0.381 0.000 1.115 19 F CA -0.019 57.797 58.000 -0.306 0.000 0.955 19 F CB 1.925 40.850 39.000 -0.126 0.000 1.136 19 F HN 0.458 nan 8.300 nan 0.000 0.452 20 S N 3.930 119.000 115.700 -1.050 0.000 2.594 20 S HA 0.717 5.187 4.470 0.000 0.000 0.296 20 S C -0.510 173.658 174.600 -0.720 0.000 1.124 20 S CA -0.417 57.354 58.200 -0.715 0.000 1.011 20 S CB 1.044 63.817 63.200 -0.712 0.000 1.016 20 S HN 1.075 nan 8.310 nan 0.000 0.485 21 G N 2.473 111.080 108.800 -0.322 0.000 2.322 21 G HA2 0.639 4.599 3.960 0.000 0.000 0.309 21 G HA3 0.639 4.599 3.960 0.000 0.000 0.309 21 G C -0.455 174.386 174.900 -0.098 0.000 1.121 21 G CA -0.477 44.506 45.100 -0.195 0.000 0.886 21 G HN 1.014 nan 8.290 nan 0.000 0.447 22 A N 3.250 125.981 122.820 -0.148 0.000 2.273 22 A HA 0.583 4.903 4.320 0.000 0.000 0.315 22 A C 0.265 177.777 177.584 -0.119 0.000 1.256 22 A CA -0.634 51.342 52.037 -0.103 0.000 0.851 22 A CB 0.887 19.710 19.000 -0.295 0.000 1.172 22 A HN 0.588 nan 8.150 nan 0.000 0.508 23 Q N 2.666 122.431 119.800 -0.059 0.000 2.330 23 Q HA 0.138 4.478 4.340 0.000 0.000 0.279 23 Q C -2.150 173.810 176.000 -0.067 0.000 1.024 23 Q CA -1.226 54.542 55.803 -0.058 0.000 0.900 23 Q CB 0.461 29.177 28.738 -0.036 0.000 1.221 23 Q HN 0.480 nan 8.270 nan 0.000 0.396 24 P HA -0.000 nan 4.420 nan 0.000 0.266 24 P C 0.049 177.329 177.300 -0.033 0.000 1.419 24 P CA 0.440 63.501 63.100 -0.065 0.000 1.112 24 P CB 0.632 32.293 31.700 -0.065 0.000 1.438 25 S N 2.725 118.413 115.700 -0.020 0.000 2.830 25 S HA 0.305 4.775 4.470 0.000 0.000 0.249 25 S C 1.706 176.303 174.600 -0.004 0.000 1.084 25 S CA 1.033 59.227 58.200 -0.009 0.000 0.852 25 S CB -0.591 62.605 63.200 -0.007 0.000 0.802 25 S HN 0.459 nan 8.310 nan 0.000 0.481 26 G N 1.469 110.273 108.800 0.007 0.000 2.257 26 G HA2 -0.207 3.753 3.960 0.000 0.000 0.267 26 G HA3 -0.207 3.753 3.960 0.000 0.000 0.267 26 G C -0.188 174.673 174.900 -0.065 0.000 0.984 26 G CA 0.684 45.776 45.100 -0.012 0.000 0.626 26 G HN 0.573 nan 8.290 nan 0.000 0.540 27 E N 0.799 120.972 120.200 -0.045 0.000 2.028 27 E HA 0.543 4.893 4.350 0.000 0.000 0.266 27 E C 0.165 176.733 176.600 -0.052 0.000 0.962 27 E CA -0.159 56.205 56.400 -0.060 0.000 0.784 27 E CB 0.993 30.667 29.700 -0.043 0.000 1.114 27 E HN 0.436 nan 8.360 nan 0.000 0.414 28 L N 1.672 122.847 121.223 -0.080 0.000 2.342 28 L HA 0.428 4.768 4.340 0.000 0.000 0.271 28 L C 0.768 177.585 176.870 -0.088 0.000 1.008 28 L CA -0.916 53.878 54.840 -0.076 0.000 0.818 28 L CB 2.018 44.018 42.059 -0.098 0.000 1.296 28 L HN 0.368 nan 8.230 nan 0.000 0.427 29 T N -2.017 112.497 114.554 -0.067 0.000 2.902 29 T HA 0.307 4.657 4.350 0.000 0.000 0.280 29 T C 1.140 175.816 174.700 -0.040 0.000 0.992 29 T CA -0.616 61.450 62.100 -0.056 0.000 1.015 29 T CB 1.579 70.422 68.868 -0.042 0.000 1.044 29 T HN 0.590 nan 8.240 nan 0.000 0.520 30 I N 1.175 121.729 120.570 -0.026 0.000 2.423 30 I HA -0.023 4.147 4.170 0.000 0.000 0.254 30 I C 2.295 178.428 176.117 0.027 0.000 1.151 30 I CA 1.627 62.944 61.300 0.029 0.000 1.421 30 I CB -0.680 37.330 38.000 0.016 0.000 1.079 30 I HN 0.965 nan 8.210 nan 0.000 0.431 31 G N 0.548 109.340 108.800 -0.014 0.000 2.402 31 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 31 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 31 G C 1.401 176.262 174.900 -0.064 0.000 1.162 31 G CA 0.646 45.724 45.100 -0.036 0.000 0.777 31 G HN 0.355 nan 8.290 nan 0.000 0.539 32 N N -0.146 118.513 118.700 -0.068 0.000 2.069 32 N HA -0.158 4.582 4.740 0.000 0.000 0.191 32 N C 1.899 177.315 175.510 -0.157 0.000 1.031 32 N CA 1.399 54.375 53.050 -0.124 0.000 0.852 32 N CB -0.494 37.926 38.487 -0.110 0.000 1.018 32 N HN 0.410 nan 8.380 nan 0.000 0.423 33 Y N 1.511 121.675 120.300 -0.228 0.000 2.089 33 Y HA -0.018 4.532 4.550 0.000 0.000 0.282 33 Y C 2.466 178.237 175.900 -0.216 0.000 1.139 33 Y CA 1.504 59.459 58.100 -0.242 0.000 1.123 33 Y CB -0.476 37.873 38.460 -0.186 0.000 0.980 33 Y HN -0.047 nan 8.280 nan 0.000 0.493 34 M N -0.449 119.009 119.600 -0.236 0.000 2.296 34 M HA -0.047 4.433 4.480 0.000 0.000 0.265 34 M C 1.921 178.076 176.300 -0.241 0.000 1.064 34 M CA 1.214 56.335 55.300 -0.299 0.000 1.109 34 M CB -0.561 31.952 32.600 -0.145 0.000 1.396 34 M HN 0.420 nan 8.290 nan 0.000 0.430 35 G N -0.220 108.455 108.800 -0.210 0.000 2.672 35 G HA2 0.218 4.178 3.960 0.000 0.000 0.200 35 G HA3 0.218 4.178 3.960 0.000 0.000 0.200 35 G C 1.369 176.077 174.900 -0.321 0.000 1.819 35 G CA 0.548 45.533 45.100 -0.191 0.000 0.902 35 G HN 0.394 nan 8.290 nan 0.000 0.512 36 A N -0.022 122.534 122.820 -0.441 0.000 1.848 36 A HA -0.076 4.244 4.320 0.000 0.000 0.217 36 A C 2.431 179.182 177.584 -1.387 0.000 1.220 36 A CA 2.287 53.740 52.037 -0.973 0.000 0.645 36 A CB -1.063 17.297 19.000 -1.067 0.000 0.842 36 A HN 0.564 nan 8.150 nan 0.000 0.451 37 L N -0.253 120.362 121.223 -1.014 0.000 2.042 37 L HA -0.142 4.199 4.340 0.000 0.000 0.210 37 L C 2.550 179.159 176.870 -0.435 0.000 1.076 37 L CA 2.459 56.852 54.840 -0.744 0.000 0.749 37 L CB -0.703 41.073 42.059 -0.473 0.000 0.893 37 L HN 0.517 nan 8.230 nan 0.000 0.432 38 R N -1.090 119.128 120.500 -0.469 0.000 2.115 38 R HA -0.164 4.176 4.340 0.000 0.000 0.226 38 R C 2.234 178.422 176.300 -0.186 0.000 1.100 38 R CA 1.490 57.352 56.100 -0.398 0.000 0.980 38 R CB -0.085 29.819 30.300 -0.661 0.000 0.875 38 R HN 0.600 nan 8.270 nan 0.000 0.445 39 Q N 0.233 119.939 119.800 -0.158 0.000 2.050 39 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 39 Q C 1.714 177.843 176.000 0.215 0.000 0.980 39 Q CA 1.668 57.495 55.803 0.040 0.000 0.840 39 Q CB -1.085 27.715 28.738 0.103 0.000 0.898 39 Q HN 0.528 nan 8.270 nan 0.000 0.424 40 W N 0.351 121.633 121.300 -0.029 0.000 2.363 40 W HA -0.038 4.622 4.660 0.000 0.000 0.296 40 W C 2.169 178.710 176.519 0.036 0.000 1.212 40 W CA 0.607 57.944 57.345 -0.013 0.000 1.260 40 W CB -1.228 28.238 29.460 0.010 0.000 1.131 40 W HN 0.269 nan 8.180 nan 0.000 0.530 41 V N 0.693 120.721 119.914 0.188 0.000 2.233 41 V HA -0.313 3.807 4.120 0.000 0.000 0.247 41 V C 2.174 178.334 176.094 0.110 0.000 1.050 41 V CA 2.233 64.592 62.300 0.098 0.000 1.010 41 V CB -1.097 30.731 31.823 0.009 0.000 0.637 41 V HN 0.169 nan 8.190 nan 0.000 0.444 42 Q N -0.371 119.485 119.800 0.093 0.000 2.500 42 Q HA -0.051 4.289 4.340 0.000 0.000 0.213 42 Q C 1.860 177.942 176.000 0.137 0.000 0.974 42 Q CA 1.148 57.006 55.803 0.092 0.000 0.918 42 Q CB -0.109 28.665 28.738 0.060 0.000 0.980 42 Q HN 0.840 nan 8.270 nan 0.000 0.505 43 M N -2.521 117.194 119.600 0.191 0.000 2.383 43 M HA 0.148 4.628 4.480 0.000 0.000 0.247 43 M C 0.794 177.250 176.300 0.261 0.000 1.117 43 M CA 0.349 55.806 55.300 0.262 0.000 0.995 43 M CB 0.455 33.255 32.600 0.334 0.000 1.480 43 M HN -0.069 nan 8.290 nan 0.000 0.485 44 Q N 1.350 121.267 119.800 0.195 0.000 2.368 44 Q HA -0.126 4.214 4.340 0.000 0.000 0.210 44 Q C 0.806 176.890 176.000 0.141 0.000 0.982 44 Q CA 1.308 57.215 55.803 0.174 0.000 0.884 44 Q CB 0.016 28.843 28.738 0.148 0.000 0.933 44 Q HN 0.668 nan 8.270 nan 0.000 0.460 45 D N -0.022 120.453 120.400 0.125 0.000 2.301 45 D HA -0.055 4.585 4.640 0.000 0.000 0.206 45 D C 0.824 177.155 176.300 0.052 0.000 0.979 45 D CA 0.602 54.650 54.000 0.080 0.000 0.874 45 D CB 0.245 41.082 40.800 0.062 0.000 0.968 45 D HN 0.174 nan 8.370 nan 0.000 0.510 46 D N -0.654 119.787 120.400 0.068 0.000 2.333 46 D HA 0.014 4.654 4.640 0.000 0.000 0.208 46 D C -0.048 176.067 176.300 -0.309 0.000 0.984 46 D CA 0.529 54.466 54.000 -0.105 0.000 0.873 46 D CB 0.530 41.262 40.800 -0.115 0.000 0.935 46 D HN 0.245 nan 8.370 nan 0.000 0.521 47 Y N -0.303 120.029 120.300 0.055 0.000 2.581 47 Y HA 0.250 4.800 4.550 0.000 0.000 0.345 47 Y C -0.343 175.570 175.900 0.021 0.000 1.036 47 Y CA -1.395 56.729 58.100 0.041 0.000 1.042 47 Y CB 1.530 40.014 38.460 0.039 0.000 1.289 47 Y HN -0.375 nan 8.280 nan 0.000 0.471 48 D N 1.522 122.028 120.400 0.176 0.000 2.479 48 D HA 0.299 4.939 4.640 0.000 0.000 0.218 48 D C -1.212 175.118 176.300 0.050 0.000 1.131 48 D CA -0.015 54.044 54.000 0.098 0.000 0.916 48 D CB -0.066 40.782 40.800 0.080 0.000 1.022 48 D HN 0.450 nan 8.370 nan 0.000 0.515 49 C N 4.654 123.967 119.300 0.021 0.000 2.350 49 C HA 0.574 5.034 4.460 0.000 0.000 0.348 49 C C 0.494 175.391 174.990 -0.155 0.000 1.260 49 C CA -0.865 58.071 59.018 -0.136 0.000 1.966 49 C CB -0.116 27.562 27.740 -0.103 0.000 2.380 49 C HN 0.484 nan 8.230 nan 0.000 0.535 50 I N 2.818 123.166 120.570 -0.369 0.000 2.447 50 I HA 0.331 4.502 4.170 0.000 0.000 0.287 50 I C -1.198 174.512 176.117 -0.678 0.000 1.023 50 I CA -0.393 60.724 61.300 -0.306 0.000 1.083 50 I CB 1.018 38.909 38.000 -0.181 0.000 1.245 50 I HN 0.581 nan 8.210 nan 0.000 0.434 51 Y N 5.043 125.166 120.300 -0.295 0.000 2.328 51 Y HA 0.405 4.955 4.550 0.000 0.000 0.336 51 Y C -0.042 175.490 175.900 -0.614 0.000 0.960 51 Y CA -0.580 57.269 58.100 -0.418 0.000 1.134 51 Y CB 1.876 40.213 38.460 -0.205 0.000 1.166 51 Y HN 0.530 nan 8.280 nan 0.000 0.464 52 C N 6.784 125.669 119.300 -0.690 0.000 2.301 52 C HA 0.603 5.064 4.460 0.000 0.000 0.323 52 C C -0.091 174.543 174.990 -0.594 0.000 1.265 52 C CA -0.978 57.485 59.018 -0.926 0.000 1.503 52 C CB -1.247 26.076 27.740 -0.695 0.000 2.195 52 C HN 0.812 nan 8.230 nan 0.000 0.477 53 I N 7.067 127.287 120.570 -0.584 0.000 2.406 53 I HA 0.108 4.278 4.170 0.000 0.000 0.293 53 I C 0.777 176.713 176.117 -0.301 0.000 1.101 53 I CA 0.090 61.151 61.300 -0.398 0.000 1.334 53 I CB 0.912 38.694 38.000 -0.364 0.000 1.421 53 I HN 0.635 nan 8.210 nan 0.000 0.513 54 V N 2.892 122.697 119.914 -0.182 0.000 2.008 54 V HA 0.094 4.214 4.120 0.000 0.000 0.262 54 V C 1.083 177.159 176.094 -0.029 0.000 1.580 54 V CA -0.501 61.768 62.300 -0.051 0.000 1.515 54 V CB -0.549 31.339 31.823 0.109 0.000 1.474 54 V HN 0.793 nan 8.190 nan 0.000 0.504 55 D N 2.368 122.711 120.400 -0.094 0.000 2.178 55 D HA -0.242 4.399 4.640 0.000 0.000 0.201 55 D C 1.583 177.854 176.300 -0.048 0.000 0.980 55 D CA 1.331 55.288 54.000 -0.071 0.000 0.842 55 D CB -0.137 40.606 40.800 -0.094 0.000 0.948 55 D HN 0.550 nan 8.370 nan 0.000 0.472 56 L N -0.259 120.926 121.223 -0.064 0.000 2.131 56 L HA -0.135 4.205 4.340 0.000 0.000 0.210 56 L C 2.722 179.511 176.870 -0.134 0.000 1.092 56 L CA 1.093 55.879 54.840 -0.092 0.000 0.759 56 L CB -0.695 41.292 42.059 -0.120 0.000 0.903 56 L HN 0.142 nan 8.230 nan 0.000 0.435 57 H N -0.041 119.008 119.070 -0.034 0.000 2.423 57 H HA -0.011 4.546 4.556 0.000 0.000 0.297 57 H C 2.329 177.599 175.328 -0.097 0.000 1.075 57 H CA 1.274 57.280 56.048 -0.070 0.000 1.342 57 H CB 0.100 29.804 29.762 -0.097 0.000 1.395 57 H HN 0.349 nan 8.280 nan 0.000 0.530 58 A N 1.767 124.605 122.820 0.030 0.000 1.940 58 A HA -0.134 4.186 4.320 0.000 0.000 0.219 58 A C 2.357 179.933 177.584 -0.014 0.000 1.176 58 A CA 1.481 53.513 52.037 -0.008 0.000 0.631 58 A CB -0.928 18.062 19.000 -0.017 0.000 0.814 58 A HN 0.522 nan 8.150 nan 0.000 0.446 59 I N -1.623 118.940 120.570 -0.011 0.000 3.550 59 I HA -0.006 4.164 4.170 0.000 0.000 0.295 59 I C 1.722 177.843 176.117 0.006 0.000 1.291 59 I CA 1.258 62.556 61.300 -0.003 0.000 1.298 59 I CB -0.771 37.229 38.000 -0.001 0.000 1.026 59 I HN 0.240 nan 8.210 nan 0.000 0.491 60 T N -1.058 113.496 114.554 -0.001 0.000 3.035 60 T HA 0.297 4.647 4.350 0.000 0.000 0.268 60 T C 0.835 175.545 174.700 0.017 0.000 1.109 60 T CA 0.434 62.544 62.100 0.017 0.000 1.119 60 T CB -0.260 68.606 68.868 -0.003 0.000 0.900 60 T HN 0.468 nan 8.240 nan 0.000 0.503 61 A N 0.871 123.693 122.820 0.003 0.000 2.355 61 A HA 0.781 5.101 4.320 0.000 0.000 0.324 61 A C -0.104 177.488 177.584 0.013 0.000 1.117 61 A CA -1.083 50.962 52.037 0.013 0.000 0.785 61 A CB 1.159 20.163 19.000 0.006 0.000 1.254 61 A HN 0.259 nan 8.150 nan 0.000 0.453 62 R N 1.155 121.666 120.500 0.018 0.000 2.537 62 R HA 0.271 4.611 4.340 0.000 0.000 0.280 62 R C -0.635 175.671 176.300 0.010 0.000 1.058 62 R CA 0.709 56.818 56.100 0.015 0.000 1.057 62 R CB 0.160 30.470 30.300 0.017 0.000 0.973 62 R HN 0.667 nan 8.270 nan 0.000 0.438 63 Q N 2.287 122.092 119.800 0.008 0.000 2.353 63 Q HA 0.166 4.506 4.340 0.000 0.000 0.268 63 Q C -1.053 174.951 176.000 0.007 0.000 1.045 63 Q CA -0.733 55.074 55.803 0.005 0.000 0.811 63 Q CB 2.024 30.763 28.738 0.002 0.000 1.305 63 Q HN 0.681 nan 8.270 nan 0.000 0.447 64 D N 3.409 123.812 120.400 0.006 0.000 2.401 64 D HA 0.034 4.674 4.640 0.000 0.000 0.254 64 D C -1.602 174.702 176.300 0.007 0.000 1.192 64 D CA -1.304 52.701 54.000 0.007 0.000 0.885 64 D CB 1.323 42.127 40.800 0.007 0.000 1.147 64 D HN 0.132 nan 8.370 nan 0.000 0.478 65 P HA -0.129 nan 4.420 nan 0.000 0.215 65 P C 0.998 178.304 177.300 0.009 0.000 1.157 65 P CA 1.472 64.577 63.100 0.008 0.000 0.868 65 P CB 0.130 31.836 31.700 0.009 0.000 0.788 66 A N -0.788 122.037 122.820 0.009 0.000 1.933 66 A HA -0.138 4.182 4.320 0.000 0.000 0.218 66 A C 2.229 179.819 177.584 0.010 0.000 1.175 66 A CA 1.339 53.382 52.037 0.010 0.000 0.628 66 A CB -1.577 17.429 19.000 0.010 0.000 0.814 66 A HN 0.116 nan 8.150 nan 0.000 0.444 67 L N -1.134 120.094 121.223 0.009 0.000 2.109 67 L HA -0.112 4.228 4.340 0.000 0.000 0.207 67 L C 2.510 179.383 176.870 0.006 0.000 1.086 67 L CA 0.832 55.676 54.840 0.008 0.000 0.760 67 L CB -0.458 41.605 42.059 0.006 0.000 0.910 67 L HN 0.456 nan 8.230 nan 0.000 0.437 68 L N 0.276 121.501 121.223 0.003 0.000 2.017 68 L HA -0.210 4.130 4.340 0.000 0.000 0.208 68 L C 2.722 179.591 176.870 -0.002 0.000 1.073 68 L CA 1.731 56.570 54.840 -0.002 0.000 0.745 68 L CB -0.582 41.475 42.059 -0.003 0.000 0.894 68 L HN 0.113 nan 8.230 nan 0.000 0.432 69 R N -0.298 120.206 120.500 0.005 0.000 2.073 69 R HA -0.228 4.112 4.340 0.000 0.000 0.234 69 R C 2.497 178.804 176.300 0.011 0.000 1.134 69 R CA 1.989 58.095 56.100 0.010 0.000 0.952 69 R CB -0.330 29.980 30.300 0.016 0.000 0.850 69 R HN 0.424 nan 8.270 nan 0.000 0.433 70 K N 0.343 120.752 120.400 0.014 0.000 2.032 70 K HA -0.197 4.123 4.320 0.000 0.000 0.209 70 K C 2.093 178.709 176.600 0.026 0.000 1.048 70 K CA 1.777 58.077 56.287 0.022 0.000 0.927 70 K CB -0.039 32.475 32.500 0.023 0.000 0.712 70 K HN 0.183 nan 8.250 nan 0.000 0.441 71 R N -0.187 120.323 120.500 0.016 0.000 2.148 71 R HA -0.037 4.303 4.340 0.000 0.000 0.227 71 R C 2.290 178.589 176.300 -0.001 0.000 1.103 71 R CA 1.554 57.661 56.100 0.013 0.000 0.983 71 R CB -0.218 30.082 30.300 0.001 0.000 0.874 71 R HN 0.274 nan 8.270 nan 0.000 0.451 72 T N 1.592 116.136 114.554 -0.017 0.000 2.708 72 T HA -0.102 4.248 4.350 0.000 0.000 0.266 72 T C 1.841 176.521 174.700 -0.032 0.000 1.037 72 T CA 1.139 63.211 62.100 -0.046 0.000 1.146 72 T CB -0.150 68.686 68.868 -0.054 0.000 0.865 72 T HN 0.126 nan 8.240 nan 0.000 0.435 73 L N 0.897 122.118 121.223 -0.002 0.000 2.046 73 L HA -0.117 4.223 4.340 0.000 0.000 0.208 73 L C 2.529 179.424 176.870 0.042 0.000 1.077 73 L CA 1.136 55.982 54.840 0.010 0.000 0.747 73 L CB -0.702 41.364 42.059 0.013 0.000 0.896 73 L HN 0.145 nan 8.230 nan 0.000 0.432 74 D N -0.269 120.183 120.400 0.086 0.000 2.116 74 D HA -0.171 4.469 4.640 0.000 0.000 0.193 74 D C 2.195 178.618 176.300 0.205 0.000 0.998 74 D CA 1.878 56.004 54.000 0.211 0.000 0.836 74 D CB -0.375 40.523 40.800 0.162 0.000 0.951 74 D HN 0.253 nan 8.370 nan 0.000 0.449 75 T N 1.267 115.869 114.554 0.080 0.000 2.652 75 T HA -0.163 4.187 4.350 0.000 0.000 0.267 75 T C 1.921 176.638 174.700 0.028 0.000 1.039 75 T CA 0.776 62.901 62.100 0.041 0.000 1.153 75 T CB -0.454 68.366 68.868 -0.080 0.000 0.863 75 T HN 0.033 nan 8.240 nan 0.000 0.428 76 L N 1.552 122.751 121.223 -0.040 0.000 2.012 76 L HA 0.003 4.343 4.340 0.000 0.000 0.210 76 L C 2.616 179.482 176.870 -0.005 0.000 1.073 76 L CA 2.093 56.896 54.840 -0.062 0.000 0.748 76 L CB -1.165 40.855 42.059 -0.066 0.000 0.891 76 L HN 0.242 nan 8.230 nan 0.000 0.431 77 A N -0.992 121.850 122.820 0.036 0.000 1.933 77 A HA -0.173 4.147 4.320 0.000 0.000 0.218 77 A C 2.221 179.917 177.584 0.187 0.000 1.175 77 A CA 1.776 53.825 52.037 0.019 0.000 0.628 77 A CB -0.920 17.991 19.000 -0.149 0.000 0.814 77 A HN 0.484 nan 8.150 nan 0.000 0.444 78 L N -1.777 119.651 121.223 0.341 0.000 2.056 78 L HA -0.074 4.266 4.340 0.000 0.000 0.207 78 L C 2.220 179.154 176.870 0.106 0.000 1.078 78 L CA 1.804 56.797 54.840 0.254 0.000 0.749 78 L CB -0.871 41.262 42.059 0.124 0.000 0.901 78 L HN 0.440 nan 8.230 nan 0.000 0.433 79 Y N -0.535 119.712 120.300 -0.089 0.000 2.200 79 Y HA -0.185 4.365 4.550 0.000 0.000 0.290 79 Y C 2.383 178.158 175.900 -0.207 0.000 1.137 79 Y CA 1.571 59.571 58.100 -0.166 0.000 1.163 79 Y CB -0.521 37.806 38.460 -0.222 0.000 0.988 79 Y HN 0.132 nan 8.280 nan 0.000 0.518 80 L N -1.087 120.056 121.223 -0.134 0.000 2.017 80 L HA -0.253 4.087 4.340 0.000 0.000 0.208 80 L C 2.697 179.363 176.870 -0.341 0.000 1.073 80 L CA 1.246 55.840 54.840 -0.410 0.000 0.745 80 L CB -1.022 40.513 42.059 -0.873 0.000 0.894 80 L HN 0.178 nan 8.230 nan 0.000 0.432 81 A N -0.839 121.896 122.820 -0.142 0.000 1.948 81 A HA -0.258 4.062 4.320 0.000 0.000 0.220 81 A C 2.278 179.884 177.584 0.037 0.000 1.177 81 A CA 2.065 54.173 52.037 0.119 0.000 0.636 81 A CB -1.241 17.891 19.000 0.219 0.000 0.815 81 A HN 0.595 nan 8.150 nan 0.000 0.449 82 C N -1.803 117.471 119.300 -0.043 0.000 2.472 82 C HA 0.395 4.855 4.460 0.000 0.000 0.278 82 C C 2.022 177.027 174.990 0.024 0.000 1.447 82 C CA 0.558 59.567 59.018 -0.014 0.000 1.773 82 C CB -1.000 26.691 27.740 -0.082 0.000 1.793 82 C HN 1.103 nan 8.230 nan 0.000 0.544 83 G N -0.200 108.586 108.800 -0.022 0.000 2.192 83 G HA2 -0.141 3.819 3.960 0.000 0.000 0.193 83 G HA3 -0.141 3.819 3.960 0.000 0.000 0.193 83 G C -0.085 174.790 174.900 -0.042 0.000 0.999 83 G CA -0.576 44.520 45.100 -0.008 0.000 0.659 83 G HN 0.318 nan 8.290 nan 0.000 0.503 84 I N 2.113 122.620 120.570 -0.106 0.000 2.517 84 I HA 0.250 4.420 4.170 0.000 0.000 0.285 84 I C -0.187 175.885 176.117 -0.075 0.000 1.106 84 I CA -0.219 61.005 61.300 -0.127 0.000 1.402 84 I CB 0.991 38.837 38.000 -0.257 0.000 1.399 84 I HN 0.133 nan 8.210 nan 0.000 0.535 85 D N 9.934 130.325 120.400 -0.015 0.000 2.349 85 D HA 0.294 4.934 4.640 0.000 0.000 0.232 85 D C -1.859 174.458 176.300 0.028 0.000 1.071 85 D CA -1.989 52.016 54.000 0.007 0.000 0.832 85 D CB 2.358 43.178 40.800 0.034 0.000 1.086 85 D HN 0.206 nan 8.370 nan 0.000 0.504 86 P HA -0.020 nan 4.420 nan 0.000 0.237 86 P C 0.829 178.160 177.300 0.051 0.000 1.178 86 P CA 0.373 63.496 63.100 0.039 0.000 0.766 86 P CB 0.580 32.296 31.700 0.026 0.000 0.876 87 K N 0.228 120.656 120.400 0.047 0.000 2.262 87 K HA 0.073 4.393 4.320 0.000 0.000 0.200 87 K C 1.796 178.428 176.600 0.053 0.000 1.049 87 K CA 0.820 57.136 56.287 0.048 0.000 0.979 87 K CB 0.064 32.590 32.500 0.043 0.000 0.773 87 K HN 0.206 nan 8.250 nan 0.000 0.474 88 K N 0.198 120.634 120.400 0.061 0.000 2.211 88 K HA 0.114 4.434 4.320 0.000 0.000 0.201 88 K C 0.620 177.273 176.600 0.089 0.000 1.052 88 K CA 0.339 56.668 56.287 0.071 0.000 0.973 88 K CB 0.456 33.001 32.500 0.075 0.000 0.766 88 K HN -0.119 nan 8.250 nan 0.000 0.466 89 S N -0.198 115.565 115.700 0.105 0.000 2.689 89 S HA 0.342 4.812 4.470 0.000 0.000 0.306 89 S C -0.643 174.036 174.600 0.131 0.000 1.104 89 S CA -0.801 57.485 58.200 0.145 0.000 0.973 89 S CB 2.137 65.480 63.200 0.239 0.000 1.121 89 S HN -0.054 nan 8.310 nan 0.000 0.523 90 T N 1.991 116.632 114.554 0.145 0.000 2.770 90 T HA 0.513 4.864 4.350 0.000 0.000 0.297 90 T C -0.552 174.293 174.700 0.242 0.000 0.997 90 T CA -0.157 62.032 62.100 0.149 0.000 0.949 90 T CB -0.020 68.900 68.868 0.086 0.000 0.941 90 T HN 0.467 nan 8.240 nan 0.000 0.457 91 I N 5.516 126.221 120.570 0.223 0.000 2.433 91 I HA 0.787 4.957 4.170 0.000 0.000 0.292 91 I C -1.384 174.876 176.117 0.238 0.000 1.001 91 I CA -1.216 60.191 61.300 0.178 0.000 1.119 91 I CB 0.836 38.864 38.000 0.047 0.000 1.289 91 I HN 0.665 nan 8.210 nan 0.000 0.438 92 F N 5.673 125.590 119.950 -0.056 0.000 2.713 92 F HA 0.627 5.154 4.527 0.000 0.000 0.311 92 F C -1.971 173.749 175.800 -0.132 0.000 1.141 92 F CA -1.059 56.912 58.000 -0.050 0.000 0.939 92 F CB 0.678 39.684 39.000 0.009 0.000 1.325 92 F HN 0.004 nan 8.300 nan 0.000 0.453 93 V N 3.134 122.947 119.914 -0.169 0.000 2.406 93 V HA 0.180 4.301 4.120 0.000 0.000 0.272 93 V C 1.206 177.124 176.094 -0.292 0.000 1.043 93 V CA -0.071 61.968 62.300 -0.435 0.000 0.915 93 V CB 0.961 32.341 31.823 -0.739 0.000 0.988 93 V HN 1.037 nan 8.190 nan 0.000 0.466 94 Q N 3.567 123.144 119.800 -0.371 0.000 2.082 94 Q HA -0.269 4.071 4.340 0.000 0.000 0.211 94 Q C 2.173 178.111 176.000 -0.104 0.000 1.002 94 Q CA 2.697 58.338 55.803 -0.271 0.000 0.868 94 Q CB -0.055 28.521 28.738 -0.269 0.000 0.931 94 Q HN 0.995 nan 8.270 nan 0.000 0.414 95 S N -1.308 114.329 115.700 -0.104 0.000 2.500 95 S HA -0.164 4.306 4.470 0.000 0.000 0.239 95 S C 1.080 175.792 174.600 0.188 0.000 0.989 95 S CA 1.242 59.456 58.200 0.023 0.000 0.951 95 S CB -0.575 62.638 63.200 0.022 0.000 0.759 95 S HN 0.568 nan 8.310 nan 0.000 0.523 96 H N -0.265 118.863 119.070 0.098 0.000 2.547 96 H HA 0.325 4.881 4.556 0.000 0.000 0.266 96 H C -0.456 174.944 175.328 0.121 0.000 0.988 96 H CA -0.019 56.094 56.048 0.108 0.000 1.147 96 H CB 0.387 30.224 29.762 0.125 0.000 1.365 96 H HN 0.268 nan 8.280 nan 0.000 0.589 97 V N 2.177 122.252 119.914 0.268 0.000 2.340 97 V HA 0.095 4.215 4.120 0.000 0.000 0.277 97 V C -1.786 174.457 176.094 0.248 0.000 1.017 97 V CA -1.254 61.195 62.300 0.248 0.000 0.820 97 V CB 1.760 33.783 31.823 0.333 0.000 1.028 97 V HN 0.060 nan 8.190 nan 0.000 0.436 98 P HA -0.135 nan 4.420 nan 0.000 0.217 98 P C 1.311 178.690 177.300 0.131 0.000 1.148 98 P CA 1.031 64.210 63.100 0.130 0.000 0.828 98 P CB 0.440 32.191 31.700 0.085 0.000 0.783 99 E N -1.722 118.542 120.200 0.106 0.000 2.219 99 E HA -0.222 4.128 4.350 0.000 0.000 0.198 99 E C 1.951 178.554 176.600 0.005 0.000 0.998 99 E CA 1.028 57.432 56.400 0.007 0.000 0.818 99 E CB -0.780 28.860 29.700 -0.100 0.000 0.741 99 E HN 0.516 nan 8.360 nan 0.000 0.477 100 H N -0.529 118.567 119.070 0.044 0.000 2.321 100 H HA -0.029 4.527 4.556 0.000 0.000 0.300 100 H C 2.118 177.475 175.328 0.049 0.000 1.087 100 H CA 1.574 57.656 56.048 0.056 0.000 1.319 100 H CB 0.054 29.896 29.762 0.132 0.000 1.379 100 H HN 0.133 nan 8.280 nan 0.000 0.501 101 S N 0.683 116.502 115.700 0.198 0.000 2.383 101 S HA -0.125 4.345 4.470 0.000 0.000 0.227 101 S C 2.142 176.849 174.600 0.178 0.000 1.026 101 S CA 0.829 59.123 58.200 0.157 0.000 0.981 101 S CB -0.095 63.184 63.200 0.132 0.000 0.818 101 S HN 0.454 nan 8.310 nan 0.000 0.472 102 Q N 0.369 120.262 119.800 0.155 0.000 2.020 102 Q HA -0.060 4.281 4.340 0.000 0.000 0.202 102 Q C 2.253 178.387 176.000 0.223 0.000 0.982 102 Q CA 1.144 57.071 55.803 0.206 0.000 0.838 102 Q CB -0.353 28.462 28.738 0.129 0.000 0.899 102 Q HN 0.340 nan 8.270 nan 0.000 0.423 103 L N 0.356 121.620 121.223 0.068 0.000 2.083 103 L HA -0.147 4.193 4.340 0.000 0.000 0.209 103 L C 2.326 179.225 176.870 0.048 0.000 1.083 103 L CA 1.663 56.514 54.840 0.019 0.000 0.752 103 L CB -0.677 41.306 42.059 -0.127 0.000 0.899 103 L HN 0.071 nan 8.230 nan 0.000 0.433 104 S N -1.026 114.715 115.700 0.069 0.000 2.370 104 S HA -0.261 4.209 4.470 0.000 0.000 0.226 104 S C 1.801 176.454 174.600 0.088 0.000 1.033 104 S CA 1.471 59.707 58.200 0.060 0.000 1.011 104 S CB -0.655 62.595 63.200 0.084 0.000 0.852 104 S HN 0.722 nan 8.310 nan 0.000 0.457 105 W N 2.122 123.477 121.300 0.092 0.000 2.335 105 W HA -0.188 4.472 4.660 0.000 0.000 0.311 105 W C 2.275 178.886 176.519 0.154 0.000 1.213 105 W CA 1.556 58.968 57.345 0.112 0.000 1.274 105 W CB -0.922 28.609 29.460 0.118 0.000 1.148 105 W HN 0.425 nan 8.180 nan 0.000 0.498 106 A N 1.197 124.056 122.820 0.065 0.000 1.883 106 A HA -0.209 4.111 4.320 0.000 0.000 0.217 106 A C 2.217 179.840 177.584 0.065 0.000 1.186 106 A CA 1.992 54.102 52.037 0.122 0.000 0.624 106 A CB -1.259 17.965 19.000 0.373 0.000 0.822 106 A HN 0.385 nan 8.150 nan 0.000 0.444 107 L N -0.566 120.667 121.223 0.017 0.000 2.201 107 L HA -0.187 4.153 4.340 0.000 0.000 0.212 107 L C 2.245 179.067 176.870 -0.080 0.000 1.105 107 L CA 1.185 56.041 54.840 0.025 0.000 0.775 107 L CB -0.752 41.253 42.059 -0.091 0.000 0.913 107 L HN 0.516 nan 8.230 nan 0.000 0.440 108 N N -0.453 118.092 118.700 -0.257 0.000 2.137 108 N HA -0.222 4.518 4.740 0.000 0.000 0.190 108 N C 1.727 177.017 175.510 -0.367 0.000 1.017 108 N CA 1.528 54.370 53.050 -0.347 0.000 0.859 108 N CB -0.140 37.978 38.487 -0.616 0.000 1.002 108 N HN 0.380 nan 8.380 nan 0.000 0.428 109 C N -0.557 118.463 119.300 -0.466 0.000 2.472 109 C HA -0.013 4.447 4.460 0.000 0.000 0.278 109 C C 0.955 175.520 174.990 -0.708 0.000 1.447 109 C CA 0.145 58.834 59.018 -0.549 0.000 1.773 109 C CB -1.396 25.997 27.740 -0.580 0.000 1.793 109 C HN 0.469 nan 8.230 nan 0.000 0.544 110 Y N -0.092 120.128 120.300 -0.134 0.000 2.660 110 Y HA 0.230 4.780 4.550 0.000 0.000 0.254 110 Y C 0.825 176.562 175.900 -0.273 0.000 1.176 110 Y CA -0.019 58.001 58.100 -0.133 0.000 1.195 110 Y CB -0.054 38.461 38.460 0.091 0.000 1.190 110 Y HN 0.064 nan 8.280 nan 0.000 0.535 111 T N 0.084 114.506 114.554 -0.220 0.000 2.807 111 T HA 0.363 4.713 4.350 0.000 0.000 0.279 111 T C -0.992 173.562 174.700 -0.244 0.000 0.993 111 T CA -0.552 61.416 62.100 -0.220 0.000 0.970 111 T CB 0.841 69.627 68.868 -0.138 0.000 0.950 111 T HN -0.126 nan 8.240 nan 0.000 0.441 112 Y N 1.701 122.020 120.300 0.031 0.000 2.319 112 Y HA 0.271 4.821 4.550 0.000 0.000 0.328 112 Y C 1.174 177.142 175.900 0.114 0.000 1.133 112 Y CA -1.369 56.777 58.100 0.077 0.000 1.265 112 Y CB 0.304 38.807 38.460 0.071 0.000 1.218 112 Y HN 0.755 nan 8.280 nan 0.000 0.508 113 F N 2.024 122.109 119.950 0.224 0.000 2.120 113 F HA -0.188 4.339 4.527 0.000 0.000 0.300 113 F C 2.087 178.020 175.800 0.222 0.000 1.095 113 F CA 2.158 60.300 58.000 0.238 0.000 1.249 113 F CB -0.492 38.647 39.000 0.233 0.000 0.995 113 F HN 0.677 nan 8.300 nan 0.000 0.480 114 G N -0.435 108.562 108.800 0.328 0.000 2.442 114 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 114 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 114 G C 1.517 176.435 174.900 0.030 0.000 1.141 114 G CA 1.029 46.228 45.100 0.165 0.000 0.763 114 G HN 0.481 nan 8.290 nan 0.000 0.554 115 E N -0.162 120.066 120.200 0.046 0.000 2.072 115 E HA -0.011 4.339 4.350 0.000 0.000 0.191 115 E C 2.582 179.072 176.600 -0.185 0.000 0.985 115 E CA 0.506 56.885 56.400 -0.034 0.000 0.801 115 E CB -0.141 29.570 29.700 0.019 0.000 0.750 115 E HN 0.406 nan 8.360 nan 0.000 0.452 116 L N 0.280 121.310 121.223 -0.322 0.000 2.072 116 L HA -0.123 4.217 4.340 0.000 0.000 0.205 116 L C 2.666 179.154 176.870 -0.637 0.000 1.079 116 L CA 0.663 55.103 54.840 -0.667 0.000 0.752 116 L CB -0.399 40.943 42.059 -1.195 0.000 0.906 116 L HN 0.117 nan 8.230 nan 0.000 0.436 117 S N 0.202 115.666 115.700 -0.393 0.000 2.370 117 S HA -0.198 4.273 4.470 0.000 0.000 0.226 117 S C 2.090 176.558 174.600 -0.220 0.000 1.033 117 S CA 1.385 59.450 58.200 -0.226 0.000 1.011 117 S CB -0.113 63.032 63.200 -0.092 0.000 0.852 117 S HN 0.341 nan 8.310 nan 0.000 0.457 118 R N -0.095 120.313 120.500 -0.153 0.000 2.235 118 R HA 0.147 4.487 4.340 0.000 0.000 0.213 118 R C 2.038 178.250 176.300 -0.146 0.000 1.059 118 R CA 0.807 56.843 56.100 -0.106 0.000 0.997 118 R CB -0.149 30.116 30.300 -0.059 0.000 0.884 118 R HN 0.460 nan 8.270 nan 0.000 0.462 119 M N 0.506 119.973 119.600 -0.223 0.000 2.492 119 M HA -0.020 4.460 4.480 0.000 0.000 0.262 119 M C 1.250 177.429 176.300 -0.201 0.000 1.090 119 M CA 0.807 55.972 55.300 -0.224 0.000 1.110 119 M CB -0.537 31.899 32.600 -0.272 0.000 1.407 119 M HN 0.089 nan 8.290 nan 0.000 0.470 120 T N -1.671 112.717 114.554 -0.277 0.000 2.810 120 T HA 0.153 4.503 4.350 0.000 0.000 0.277 120 T C 0.803 175.474 174.700 -0.049 0.000 0.973 120 T CA -0.497 61.464 62.100 -0.232 0.000 0.949 120 T CB 1.096 69.502 68.868 -0.770 0.000 1.075 120 T HN 0.256 nan 8.240 nan 0.000 0.537 121 Q N -0.436 119.441 119.800 0.128 0.000 2.322 121 Q HA 0.124 4.464 4.340 0.000 0.000 0.203 121 Q C 0.934 177.120 176.000 0.310 0.000 0.923 121 Q CA -0.113 55.793 55.803 0.171 0.000 0.949 121 Q CB -0.212 28.599 28.738 0.122 0.000 1.039 121 Q HN 0.609 nan 8.270 nan 0.000 0.496 122 F N 1.937 121.977 119.950 0.151 0.000 2.161 122 F HA -0.238 4.289 4.527 0.000 0.000 0.300 122 F C 2.254 178.108 175.800 0.091 0.000 1.089 122 F CA 1.319 59.415 58.000 0.160 0.000 1.282 122 F CB -0.669 38.425 39.000 0.157 0.000 1.010 122 F HN 0.206 nan 8.300 nan 0.000 0.485 123 K N -0.304 120.249 120.400 0.256 0.000 2.281 123 K HA -0.169 4.152 4.320 0.000 0.000 0.203 123 K C 0.759 177.416 176.600 0.095 0.000 1.046 123 K CA 1.887 58.261 56.287 0.145 0.000 0.938 123 K CB -0.316 32.242 32.500 0.096 0.000 0.737 123 K HN 0.183 nan 8.250 nan 0.000 0.458 124 D N 0.067 120.519 120.400 0.086 0.000 2.389 124 D HA 0.103 4.743 4.640 0.000 0.000 0.206 124 D C 0.100 176.405 176.300 0.007 0.000 1.055 124 D CA 0.409 54.429 54.000 0.032 0.000 0.856 124 D CB 0.527 41.332 40.800 0.008 0.000 0.957 124 D HN 0.081 nan 8.370 nan 0.000 0.509 125 K N 0.466 120.886 120.400 0.033 0.000 2.395 125 K HA 0.351 4.671 4.320 0.000 0.000 0.245 125 K C 0.080 176.704 176.600 0.039 0.000 1.017 125 K CA -0.590 55.688 56.287 -0.015 0.000 0.852 125 K CB 2.047 34.468 32.500 -0.131 0.000 1.311 125 K HN -0.058 nan 8.250 nan 0.000 0.452 126 S N -0.487 115.238 115.700 0.042 0.000 2.614 126 S HA 0.266 4.736 4.470 0.000 0.000 0.265 126 S C 1.228 175.840 174.600 0.020 0.000 1.303 126 S CA 0.110 58.333 58.200 0.038 0.000 1.000 126 S CB 1.139 64.366 63.200 0.045 0.000 0.935 126 S HN 0.592 nan 8.310 nan 0.000 0.551 127 A N 1.410 124.217 122.820 -0.021 0.000 1.933 127 A HA -0.091 4.230 4.320 0.000 0.000 0.218 127 A C 2.280 179.819 177.584 -0.075 0.000 1.175 127 A CA 1.500 53.491 52.037 -0.076 0.000 0.628 127 A CB -0.841 18.127 19.000 -0.052 0.000 0.814 127 A HN 0.942 nan 8.150 nan 0.000 0.444 128 R N -1.700 118.789 120.500 -0.018 0.000 2.091 128 R HA -0.219 4.121 4.340 0.000 0.000 0.238 128 R C 2.069 178.365 176.300 -0.007 0.000 1.136 128 R CA 2.090 58.183 56.100 -0.011 0.000 0.959 128 R CB -0.565 29.746 30.300 0.018 0.000 0.856 128 R HN 0.620 nan 8.270 nan 0.000 0.437 129 Y N 0.723 120.979 120.300 -0.074 0.000 2.097 129 Y HA -0.213 4.337 4.550 0.000 0.000 0.282 129 Y C 2.180 178.014 175.900 -0.110 0.000 1.152 129 Y CA 1.894 59.961 58.100 -0.056 0.000 1.136 129 Y CB -0.663 37.783 38.460 -0.023 0.000 0.975 129 Y HN 0.181 nan 8.280 nan 0.000 0.498 130 A N 0.301 122.923 122.820 -0.329 0.000 1.940 130 A HA -0.235 4.085 4.320 0.000 0.000 0.219 130 A C 2.060 179.371 177.584 -0.454 0.000 1.176 130 A CA 2.066 53.665 52.037 -0.729 0.000 0.631 130 A CB -0.787 17.447 19.000 -1.277 0.000 0.814 130 A HN 0.695 nan 8.150 nan 0.000 0.446 131 E N -0.382 119.646 120.200 -0.287 0.000 2.208 131 E HA -0.075 4.275 4.350 0.000 0.000 0.193 131 E C 1.240 177.754 176.600 -0.143 0.000 0.988 131 E CA 0.746 57.040 56.400 -0.177 0.000 0.828 131 E CB -0.077 29.553 29.700 -0.116 0.000 0.763 131 E HN 0.593 nan 8.360 nan 0.000 0.478 132 N N 1.015 119.610 118.700 -0.174 0.000 2.353 132 N HA 0.051 4.792 4.740 0.000 0.000 0.185 132 N C 0.752 176.179 175.510 -0.138 0.000 1.098 132 N CA 0.078 53.052 53.050 -0.127 0.000 0.872 132 N CB 0.406 38.841 38.487 -0.088 0.000 0.970 132 N HN 0.237 nan 8.380 nan 0.000 0.467 133 I N 0.115 120.560 120.570 -0.208 0.000 2.882 133 I HA 0.121 4.291 4.170 0.000 0.000 0.286 133 I C 0.240 176.351 176.117 -0.009 0.000 1.139 133 I CA -0.938 60.291 61.300 -0.118 0.000 1.379 133 I CB 0.428 38.371 38.000 -0.094 0.000 1.410 133 I HN -0.061 nan 8.210 nan 0.000 0.594 134 N N 3.442 122.168 118.700 0.044 0.000 2.493 134 N HA 0.416 5.156 4.740 0.000 0.000 0.275 134 N C 0.594 176.184 175.510 0.134 0.000 1.186 134 N CA -0.196 52.897 53.050 0.072 0.000 0.978 134 N CB 1.415 39.942 38.487 0.067 0.000 1.184 134 N HN 0.813 nan 8.380 nan 0.000 0.487 135 A N 0.973 123.875 122.820 0.137 0.000 2.019 135 A HA 0.011 4.332 4.320 0.000 0.000 0.219 135 A C 1.997 179.732 177.584 0.251 0.000 1.164 135 A CA 1.493 53.654 52.037 0.205 0.000 0.644 135 A CB -1.488 17.617 19.000 0.175 0.000 0.805 135 A HN 0.848 nan 8.150 nan 0.000 0.449 136 G N -0.164 108.749 108.800 0.188 0.000 2.418 136 G HA2 -0.144 3.817 3.960 0.000 0.000 0.217 136 G HA3 -0.144 3.817 3.960 0.000 0.000 0.217 136 G C 1.447 176.498 174.900 0.252 0.000 1.158 136 G CA 1.135 46.344 45.100 0.181 0.000 0.771 136 G HN 0.459 nan 8.290 nan 0.000 0.545 137 L N -0.411 120.965 121.223 0.255 0.000 2.083 137 L HA 0.158 4.499 4.340 0.000 0.000 0.209 137 L C 2.443 179.547 176.870 0.390 0.000 1.083 137 L CA 1.459 56.503 54.840 0.339 0.000 0.752 137 L CB -0.510 41.698 42.059 0.249 0.000 0.899 137 L HN 0.273 nan 8.230 nan 0.000 0.433 138 F N -0.121 119.916 119.950 0.146 0.000 2.146 138 F HA -0.228 4.299 4.527 0.000 0.000 0.298 138 F C 2.086 177.869 175.800 -0.028 0.000 1.096 138 F CA 1.865 59.884 58.000 0.032 0.000 1.275 138 F CB 0.033 39.071 39.000 0.063 0.000 1.008 138 F HN 0.202 nan 8.300 nan 0.000 0.480 139 D N -1.414 119.034 120.400 0.080 0.000 2.350 139 D HA -0.107 4.533 4.640 0.000 0.000 0.213 139 D C 1.834 178.110 176.300 -0.040 0.000 1.031 139 D CA 0.524 54.503 54.000 -0.035 0.000 0.861 139 D CB -0.338 40.546 40.800 0.139 0.000 0.926 139 D HN 0.506 nan 8.370 nan 0.000 0.520 140 Y N -0.225 120.064 120.300 -0.020 0.000 2.256 140 Y HA 0.039 4.589 4.550 0.000 0.000 0.288 140 Y C -1.179 174.716 175.900 -0.008 0.000 1.155 140 Y CA 0.731 58.845 58.100 0.025 0.000 1.203 140 Y CB -1.893 36.645 38.460 0.129 0.000 0.980 140 Y HN 0.026 nan 8.280 nan 0.000 0.530 141 P HA -0.176 nan 4.420 nan 0.000 0.219 141 P C 1.821 178.991 177.300 -0.216 0.000 1.146 141 P CA 1.847 64.653 63.100 -0.490 0.000 0.808 141 P CB -0.006 31.420 31.700 -0.456 0.000 0.779 142 V N -0.594 119.216 119.914 -0.174 0.000 2.379 142 V HA -0.191 3.930 4.120 0.000 0.000 0.245 142 V C 2.332 178.394 176.094 -0.053 0.000 1.044 142 V CA 1.384 63.614 62.300 -0.117 0.000 1.036 142 V CB -1.227 30.528 31.823 -0.113 0.000 0.664 142 V HN 0.062 nan 8.190 nan 0.000 0.453 143 L N -0.141 121.093 121.223 0.017 0.000 2.079 143 L HA -0.186 4.154 4.340 0.000 0.000 0.210 143 L C 2.333 179.299 176.870 0.160 0.000 1.081 143 L CA 2.296 57.173 54.840 0.062 0.000 0.752 143 L CB -0.604 41.438 42.059 -0.029 0.000 0.896 143 L HN 0.357 nan 8.230 nan 0.000 0.433 144 M N -1.136 118.600 119.600 0.227 0.000 2.117 144 M HA -0.169 4.311 4.480 0.000 0.000 0.262 144 M C 2.144 178.428 176.300 -0.028 0.000 1.065 144 M CA 1.984 57.361 55.300 0.128 0.000 1.114 144 M CB -0.184 32.401 32.600 -0.025 0.000 1.361 144 M HN 0.317 nan 8.290 nan 0.000 0.408 145 A N 0.315 123.080 122.820 -0.091 0.000 1.877 145 A HA -0.071 4.250 4.320 0.000 0.000 0.216 145 A C 2.342 179.772 177.584 -0.256 0.000 1.186 145 A CA 2.009 53.938 52.037 -0.181 0.000 0.620 145 A CB -1.343 17.542 19.000 -0.192 0.000 0.822 145 A HN 0.673 nan 8.150 nan 0.000 0.443 146 A N 0.107 122.806 122.820 -0.201 0.000 1.902 146 A HA -0.207 4.113 4.320 0.000 0.000 0.217 146 A C 1.780 179.183 177.584 -0.302 0.000 1.181 146 A CA 1.908 53.797 52.037 -0.246 0.000 0.623 146 A CB -0.667 18.253 19.000 -0.133 0.000 0.818 146 A HN 0.494 nan 8.150 nan 0.000 0.443 147 D N 0.155 120.454 120.400 -0.169 0.000 2.116 147 D HA -0.167 4.473 4.640 0.000 0.000 0.193 147 D C 1.887 177.766 176.300 -0.702 0.000 0.998 147 D CA 1.587 55.469 54.000 -0.197 0.000 0.836 147 D CB -0.408 40.461 40.800 0.114 0.000 0.951 147 D HN 0.550 nan 8.370 nan 0.000 0.449 148 I N 0.557 120.753 120.570 -0.623 0.000 2.163 148 I HA -0.213 3.957 4.170 0.000 0.000 0.240 148 I C 2.462 178.353 176.117 -0.377 0.000 1.081 148 I CA 0.742 61.693 61.300 -0.581 0.000 1.353 148 I CB -0.189 37.637 38.000 -0.290 0.000 1.054 148 I HN -0.055 nan 8.210 nan 0.000 0.407 149 L N -0.095 120.885 121.223 -0.406 0.000 2.275 149 L HA -0.165 4.175 4.340 0.000 0.000 0.215 149 L C 2.459 179.151 176.870 -0.296 0.000 1.119 149 L CA 0.466 55.048 54.840 -0.430 0.000 0.790 149 L CB -0.420 41.088 42.059 -0.919 0.000 0.919 149 L HN 0.293 nan 8.230 nan 0.000 0.443 150 L N -0.781 120.188 121.223 -0.424 0.000 2.191 150 L HA -0.191 4.149 4.340 0.000 0.000 0.212 150 L C 1.564 178.049 176.870 -0.642 0.000 1.103 150 L CA 1.818 56.320 54.840 -0.563 0.000 0.769 150 L CB -0.443 41.087 42.059 -0.881 0.000 0.908 150 L HN 0.173 nan 8.230 nan 0.000 0.438 151 Y N -0.558 119.654 120.300 -0.147 0.000 2.524 151 Y HA 0.225 4.775 4.550 0.000 0.000 0.266 151 Y C 0.689 176.580 175.900 -0.015 0.000 1.180 151 Y CA -0.708 57.360 58.100 -0.054 0.000 1.244 151 Y CB -0.105 38.363 38.460 0.013 0.000 1.125 151 Y HN 0.143 nan 8.280 nan 0.000 0.524 152 Q N -0.393 119.440 119.800 0.056 0.000 2.475 152 Q HA -0.184 4.156 4.340 0.000 0.000 0.280 152 Q C -0.276 175.774 176.000 0.083 0.000 1.234 152 Q CA 1.014 56.861 55.803 0.072 0.000 0.873 152 Q CB -2.536 26.239 28.738 0.062 0.000 1.256 152 Q HN 0.361 nan 8.270 nan 0.000 0.475 153 T N 0.314 114.913 114.554 0.075 0.000 2.902 153 T HA 0.122 4.473 4.350 0.000 0.000 0.301 153 T C 1.464 176.202 174.700 0.063 0.000 1.012 153 T CA 0.454 62.603 62.100 0.082 0.000 1.151 153 T CB 0.383 69.289 68.868 0.064 0.000 0.946 153 T HN 0.317 nan 8.240 nan 0.000 0.542 154 N N 1.646 120.393 118.700 0.079 0.000 2.387 154 N HA 0.050 4.790 4.740 0.000 0.000 0.176 154 N C 0.307 175.864 175.510 0.079 0.000 1.022 154 N CA 0.469 53.566 53.050 0.079 0.000 0.883 154 N CB 0.394 38.942 38.487 0.101 0.000 1.019 154 N HN 0.584 nan 8.380 nan 0.000 0.435 155 Q N 0.273 120.125 119.800 0.087 0.000 2.359 155 Q HA 0.574 4.914 4.340 0.000 0.000 0.274 155 Q C -1.673 174.350 176.000 0.038 0.000 1.074 155 Q CA -0.689 55.171 55.803 0.096 0.000 0.810 155 Q CB 3.450 32.307 28.738 0.199 0.000 1.342 155 Q HN -0.148 nan 8.270 nan 0.000 0.427 156 V N 2.232 122.172 119.914 0.043 0.000 2.531 156 V HA 0.405 4.525 4.120 0.000 0.000 0.301 156 V C -2.498 173.591 176.094 -0.008 0.000 1.034 156 V CA -2.109 60.181 62.300 -0.017 0.000 0.865 156 V CB 1.805 33.650 31.823 0.037 0.000 0.995 156 V HN 0.634 nan 8.190 nan 0.000 0.424 157 P HA 0.193 nan 4.420 nan 0.000 0.276 157 P C -0.769 176.572 177.300 0.069 0.000 1.264 157 P CA 0.156 63.224 63.100 -0.053 0.000 0.769 157 P CB 1.084 32.550 31.700 -0.390 0.000 0.840 158 V N 4.644 124.634 119.914 0.125 0.000 2.444 158 V HA 0.712 4.833 4.120 0.000 0.000 0.294 158 V C 0.270 176.437 176.094 0.122 0.000 1.022 158 V CA -0.493 61.874 62.300 0.112 0.000 0.850 158 V CB 1.395 33.269 31.823 0.084 0.000 0.992 158 V HN 0.646 nan 8.190 nan 0.000 0.426 159 G N 3.743 112.615 108.800 0.119 0.000 2.539 159 G HA2 0.450 4.410 3.960 0.000 0.000 0.258 159 G HA3 0.450 4.410 3.960 0.000 0.000 0.258 159 G C 0.779 175.719 174.900 0.067 0.000 1.202 159 G CA 0.386 45.543 45.100 0.094 0.000 0.851 159 G HN 1.296 nan 8.290 nan 0.000 0.556 160 E N 0.812 121.041 120.200 0.048 0.000 2.114 160 E HA -0.265 4.086 4.350 0.000 0.000 0.199 160 E C 1.921 178.528 176.600 0.013 0.000 1.008 160 E CA 2.070 58.487 56.400 0.027 0.000 0.810 160 E CB -0.743 28.969 29.700 0.020 0.000 0.739 160 E HN 0.765 nan 8.360 nan 0.000 0.456 161 D N -0.207 120.205 120.400 0.020 0.000 2.310 161 D HA -0.152 4.488 4.640 0.000 0.000 0.212 161 D C 1.415 177.715 176.300 0.000 0.000 0.965 161 D CA 1.020 55.025 54.000 0.008 0.000 0.879 161 D CB -0.175 40.645 40.800 0.033 0.000 0.921 161 D HN 0.512 nan 8.370 nan 0.000 0.510 162 Q N 0.034 119.863 119.800 0.048 0.000 2.247 162 Q HA 0.157 4.497 4.340 0.000 0.000 0.204 162 Q C 1.459 177.481 176.000 0.037 0.000 0.872 162 Q CA -0.108 55.758 55.803 0.105 0.000 0.951 162 Q CB 0.588 29.426 28.738 0.167 0.000 1.099 162 Q HN 0.389 nan 8.270 nan 0.000 0.501 163 K N 0.916 121.308 120.400 -0.014 0.000 2.026 163 K HA -0.124 4.196 4.320 0.000 0.000 0.208 163 K C 2.002 178.572 176.600 -0.050 0.000 1.048 163 K CA 1.026 57.304 56.287 -0.016 0.000 0.929 163 K CB 0.161 32.651 32.500 -0.016 0.000 0.713 163 K HN 0.211 nan 8.250 nan 0.000 0.439 164 Q N -0.150 119.574 119.800 -0.127 0.000 2.112 164 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 164 Q C 1.956 177.885 176.000 -0.118 0.000 0.987 164 Q CA 1.736 57.443 55.803 -0.160 0.000 0.858 164 Q CB -0.232 28.348 28.738 -0.263 0.000 0.905 164 Q HN 0.589 nan 8.270 nan 0.000 0.420 165 H N -0.296 118.741 119.070 -0.054 0.000 2.326 165 H HA -0.132 4.425 4.556 0.000 0.000 0.301 165 H C 2.059 177.351 175.328 -0.060 0.000 1.081 165 H CA 0.975 56.979 56.048 -0.072 0.000 1.334 165 H CB 0.085 29.821 29.762 -0.043 0.000 1.385 165 H HN 0.096 nan 8.280 nan 0.000 0.504 166 L N 1.398 122.674 121.223 0.089 0.000 2.083 166 L HA -0.156 4.184 4.340 0.000 0.000 0.209 166 L C 1.823 178.694 176.870 0.003 0.000 1.083 166 L CA 1.663 56.523 54.840 0.033 0.000 0.752 166 L CB -0.304 41.775 42.059 0.034 0.000 0.899 166 L HN 0.239 nan 8.230 nan 0.000 0.433 167 E N -0.925 119.273 120.200 -0.004 0.000 2.106 167 E HA -0.243 4.107 4.350 0.000 0.000 0.192 167 E C 2.095 178.683 176.600 -0.020 0.000 0.984 167 E CA 1.278 57.670 56.400 -0.014 0.000 0.806 167 E CB -0.288 29.399 29.700 -0.021 0.000 0.750 167 E HN 0.410 nan 8.360 nan 0.000 0.458 168 L N 0.865 122.072 121.223 -0.026 0.000 2.046 168 L HA -0.165 4.175 4.340 0.000 0.000 0.208 168 L C 2.107 178.943 176.870 -0.056 0.000 1.077 168 L CA 1.687 56.503 54.840 -0.039 0.000 0.747 168 L CB -0.381 41.647 42.059 -0.051 0.000 0.896 168 L HN -0.074 nan 8.230 nan 0.000 0.432 169 S N -0.281 115.381 115.700 -0.064 0.000 2.359 169 S HA -0.201 4.269 4.470 0.000 0.000 0.224 169 S C 1.986 176.523 174.600 -0.105 0.000 1.035 169 S CA 1.628 59.761 58.200 -0.111 0.000 1.018 169 S CB -0.349 62.786 63.200 -0.109 0.000 0.876 169 S HN 0.475 nan 8.310 nan 0.000 0.448 170 R N 1.083 121.548 120.500 -0.058 0.000 2.096 170 R HA -0.060 4.280 4.340 0.000 0.000 0.235 170 R C 1.810 178.102 176.300 -0.013 0.000 1.127 170 R CA 1.495 57.576 56.100 -0.033 0.000 0.968 170 R CB -0.330 29.963 30.300 -0.012 0.000 0.861 170 R HN 0.320 nan 8.270 nan 0.000 0.440 171 D N 0.518 120.912 120.400 -0.010 0.000 2.117 171 D HA -0.096 4.544 4.640 0.000 0.000 0.198 171 D C 1.898 178.213 176.300 0.024 0.000 0.982 171 D CA 1.040 55.049 54.000 0.016 0.000 0.828 171 D CB -0.099 40.713 40.800 0.021 0.000 0.967 171 D HN 0.193 nan 8.370 nan 0.000 0.464 172 I N 1.259 121.821 120.570 -0.013 0.000 2.179 172 I HA -0.266 3.904 4.170 0.000 0.000 0.242 172 I C 2.506 178.643 176.117 0.032 0.000 1.088 172 I CA 1.129 62.423 61.300 -0.009 0.000 1.357 172 I CB -0.258 37.686 38.000 -0.092 0.000 1.051 172 I HN -0.079 nan 8.210 nan 0.000 0.409 173 A N 0.235 123.028 122.820 -0.044 0.000 1.908 173 A HA -0.220 4.100 4.320 0.000 0.000 0.218 173 A C 2.486 180.194 177.584 0.207 0.000 1.181 173 A CA 2.425 54.494 52.037 0.053 0.000 0.627 173 A CB -0.796 18.173 19.000 -0.052 0.000 0.818 173 A HN 0.426 nan 8.150 nan 0.000 0.445 174 S N -0.929 114.840 115.700 0.115 0.000 2.368 174 S HA -0.134 4.336 4.470 0.000 0.000 0.224 174 S C 2.048 176.713 174.600 0.108 0.000 1.029 174 S CA 1.186 59.449 58.200 0.104 0.000 0.988 174 S CB -0.345 62.893 63.200 0.063 0.000 0.838 174 S HN 0.654 nan 8.310 nan 0.000 0.462 175 R N 0.173 120.741 120.500 0.114 0.000 2.083 175 R HA -0.127 4.213 4.340 0.000 0.000 0.237 175 R C 2.101 178.461 176.300 0.101 0.000 1.137 175 R CA 1.550 57.713 56.100 0.105 0.000 0.951 175 R CB -0.416 29.957 30.300 0.122 0.000 0.851 175 R HN 0.419 nan 8.270 nan 0.000 0.434 176 F N 1.649 121.618 119.950 0.032 0.000 2.113 176 F HA -0.173 4.354 4.527 0.000 0.000 0.297 176 F C 1.908 177.736 175.800 0.047 0.000 1.103 176 F CA 1.683 59.695 58.000 0.021 0.000 1.248 176 F CB -0.224 38.849 39.000 0.123 0.000 0.999 176 F HN 0.092 nan 8.300 nan 0.000 0.475 177 N N 0.728 119.589 118.700 0.268 0.000 2.166 177 N HA -0.186 4.554 4.740 0.000 0.000 0.186 177 N C 1.397 176.891 175.510 -0.028 0.000 1.019 177 N CA 1.308 54.431 53.050 0.121 0.000 0.856 177 N CB -0.770 37.800 38.487 0.138 0.000 0.993 177 N HN 0.284 nan 8.380 nan 0.000 0.426 178 N N 0.602 119.279 118.700 -0.039 0.000 2.223 178 N HA -0.036 4.704 4.740 0.000 0.000 0.185 178 N C 1.698 177.088 175.510 -0.201 0.000 1.016 178 N CA 0.508 53.506 53.050 -0.086 0.000 0.863 178 N CB -0.211 38.248 38.487 -0.047 0.000 0.983 178 N HN 0.312 nan 8.380 nan 0.000 0.429 179 L N -1.623 119.378 121.223 -0.369 0.000 2.162 179 L HA -0.024 4.316 4.340 0.000 0.000 0.205 179 L C 0.925 177.323 176.870 -0.787 0.000 1.086 179 L CA 0.886 55.311 54.840 -0.691 0.000 0.778 179 L CB -0.071 41.307 42.059 -1.135 0.000 0.928 179 L HN 0.133 nan 8.230 nan 0.000 0.446 180 Y N -0.856 119.223 120.300 -0.368 0.000 2.471 180 Y HA 0.479 5.029 4.550 0.000 0.000 0.249 180 Y C 1.069 176.840 175.900 -0.215 0.000 1.116 180 Y CA -0.007 57.874 58.100 -0.365 0.000 1.240 180 Y CB 0.679 38.738 38.460 -0.668 0.000 1.251 180 Y HN 0.109 nan 8.280 nan 0.000 0.527 181 G N 0.265 109.037 108.800 -0.047 0.000 2.498 181 G HA2 -0.185 3.775 3.960 0.000 0.000 0.651 181 G HA3 -0.185 3.775 3.960 0.000 0.000 0.651 181 G C -1.312 173.584 174.900 -0.007 0.000 1.284 181 G CA -0.857 44.228 45.100 -0.025 0.000 0.950 181 G HN -0.031 nan 8.290 nan 0.000 0.511 182 D N 1.275 121.669 120.400 -0.009 0.000 2.688 182 D HA 0.288 4.928 4.640 0.000 0.000 0.228 182 D C 1.820 178.098 176.300 -0.036 0.000 1.116 182 D CA -0.357 53.643 54.000 0.001 0.000 1.023 182 D CB 0.148 40.951 40.800 0.005 0.000 1.100 182 D HN 0.356 nan 8.370 nan 0.000 0.487 183 I N -0.103 120.412 120.570 -0.091 0.000 2.400 183 I HA -0.040 4.130 4.170 0.000 0.000 0.248 183 I C 0.699 176.614 176.117 -0.337 0.000 1.109 183 I CA 0.769 61.901 61.300 -0.279 0.000 1.425 183 I CB -0.216 37.519 38.000 -0.442 0.000 1.094 183 I HN -0.002 nan 8.210 nan 0.000 0.425 184 F N 1.700 121.655 119.950 0.008 0.000 2.458 184 F HA 0.394 4.921 4.527 0.000 0.000 0.330 184 F C 0.832 176.620 175.800 -0.019 0.000 1.082 184 F CA -1.219 56.755 58.000 -0.044 0.000 0.995 184 F CB 0.628 39.586 39.000 -0.071 0.000 1.170 184 F HN -0.260 nan 8.300 nan 0.000 0.478 185 K N 3.000 123.513 120.400 0.187 0.000 2.326 185 K HA 0.258 4.578 4.320 0.000 0.000 0.275 185 K C -0.332 176.318 176.600 0.085 0.000 1.018 185 K CA -0.303 56.047 56.287 0.105 0.000 0.962 185 K CB 0.902 33.446 32.500 0.073 0.000 0.953 185 K HN 0.363 nan 8.250 nan 0.000 0.475 186 I N 5.787 126.395 120.570 0.063 0.000 2.379 186 I HA 0.119 4.289 4.170 0.000 0.000 0.290 186 I C -1.672 174.458 176.117 0.021 0.000 1.063 186 I CA -2.773 58.548 61.300 0.035 0.000 1.351 186 I CB 0.099 38.121 38.000 0.037 0.000 1.410 186 I HN 0.271 nan 8.210 nan 0.000 0.505 187 P HA 0.295 nan 4.420 nan 0.000 0.277 187 P C -0.477 176.833 177.300 0.017 0.000 1.240 187 P CA -0.369 62.737 63.100 0.009 0.000 0.798 187 P CB 1.678 33.370 31.700 -0.014 0.000 0.979 188 E N 1.546 121.764 120.200 0.030 0.000 2.263 188 E HA 0.414 4.764 4.350 0.000 0.000 0.264 188 E C -2.352 174.272 176.600 0.041 0.000 0.923 188 E CA -2.297 54.120 56.400 0.029 0.000 0.802 188 E CB 1.004 30.720 29.700 0.027 0.000 1.228 188 E HN 0.365 nan 8.360 nan 0.000 0.417 189 P HA 0.058 nan 4.420 nan 0.000 0.268 189 P C -0.391 176.948 177.300 0.065 0.000 1.204 189 P CA -0.041 63.091 63.100 0.054 0.000 0.768 189 P CB 0.168 31.890 31.700 0.036 0.000 0.842 190 F N 3.914 123.827 119.950 -0.060 0.000 2.467 190 F HA 0.248 4.775 4.527 0.000 0.000 0.362 190 F C 0.218 175.994 175.800 -0.040 0.000 1.090 190 F CA -0.433 57.509 58.000 -0.096 0.000 1.202 190 F CB 0.157 39.033 39.000 -0.206 0.000 1.113 190 F HN 0.114 nan 8.300 nan 0.000 0.541 191 I N 8.830 129.079 120.570 -0.535 0.000 2.291 191 I HA 0.235 4.406 4.170 0.000 0.000 0.292 191 I C -1.812 174.122 176.117 -0.306 0.000 1.064 191 I CA -1.685 59.436 61.300 -0.297 0.000 1.269 191 I CB -0.157 37.702 38.000 -0.236 0.000 1.418 191 I HN 0.448 nan 8.210 nan 0.000 0.485 192 P HA 0.150 nan 4.420 nan 0.000 0.272 192 P C -0.847 176.492 177.300 0.064 0.000 1.240 192 P CA -0.787 62.410 63.100 0.161 0.000 0.791 192 P CB 0.401 32.242 31.700 0.235 0.000 0.978 193 K N 0.328 120.791 120.400 0.104 0.000 2.511 193 K HA 0.326 4.646 4.320 0.000 0.000 0.280 193 K C 0.120 176.743 176.600 0.038 0.000 1.008 193 K CA -0.242 56.080 56.287 0.058 0.000 1.050 193 K CB -0.649 31.893 32.500 0.069 0.000 0.889 193 K HN 0.460 nan 8.250 nan 0.000 0.484 194 A N 3.021 125.853 122.820 0.019 0.000 2.488 194 A HA 0.523 4.844 4.320 0.000 0.000 0.249 194 A C 0.595 178.186 177.584 0.012 0.000 1.083 194 A CA 0.550 52.596 52.037 0.014 0.000 0.768 194 A CB -0.429 18.575 19.000 0.007 0.000 1.017 194 A HN 1.074 nan 8.150 nan 0.000 0.496 195 G N -0.305 108.503 108.800 0.013 0.000 2.338 195 G HA2 0.651 4.611 3.960 0.000 0.000 0.295 195 G HA3 0.651 4.611 3.960 0.000 0.000 0.295 195 G C -0.505 174.405 174.900 0.016 0.000 1.461 195 G CA -0.114 44.990 45.100 0.007 0.000 0.817 195 G HN 1.709 nan 8.290 nan 0.000 0.556 196 A N 0.730 123.563 122.820 0.022 0.000 2.477 196 A HA 0.644 4.964 4.320 0.000 0.000 0.246 196 A C 0.615 178.212 177.584 0.022 0.000 1.078 196 A CA -0.076 51.989 52.037 0.047 0.000 0.770 196 A CB 0.227 19.285 19.000 0.096 0.000 1.011 196 A HN 0.560 nan 8.150 nan 0.000 0.494 197 R N 1.589 122.100 120.500 0.019 0.000 2.410 197 R HA 0.303 4.643 4.340 0.000 0.000 0.288 197 R C -0.482 175.817 176.300 -0.000 0.000 1.051 197 R CA -0.626 55.474 56.100 0.001 0.000 1.021 197 R CB 0.957 31.257 30.300 -0.000 0.000 1.032 197 R HN 0.479 nan 8.270 nan 0.000 0.481 198 V N 5.300 125.206 119.914 -0.013 0.000 2.540 198 V HA -0.020 4.100 4.120 0.000 0.000 0.297 198 V C 0.858 176.941 176.094 -0.018 0.000 1.024 198 V CA 0.602 62.893 62.300 -0.015 0.000 1.105 198 V CB 0.266 32.077 31.823 -0.021 0.000 0.938 198 V HN 0.522 nan 8.190 nan 0.000 0.482 199 M N 2.710 122.298 119.600 -0.021 0.000 2.706 199 M HA 0.429 4.909 4.480 0.000 0.000 0.304 199 M C 0.360 176.642 176.300 -0.030 0.000 1.217 199 M CA -0.574 54.710 55.300 -0.026 0.000 0.922 199 M CB 1.355 33.936 32.600 -0.032 0.000 1.637 199 M HN 0.510 nan 8.290 nan 0.000 0.492 200 S N 1.206 116.888 115.700 -0.029 0.000 2.549 200 S HA 0.164 4.634 4.470 0.000 0.000 0.286 200 S C 1.540 176.119 174.600 -0.036 0.000 1.314 200 S CA -0.343 57.839 58.200 -0.030 0.000 1.062 200 S CB 0.261 63.446 63.200 -0.026 0.000 0.865 200 S HN 0.552 nan 8.310 nan 0.000 0.498 201 L N 1.853 123.055 121.223 -0.035 0.000 2.217 201 L HA -0.065 4.275 4.340 0.000 0.000 0.211 201 L C 1.979 178.826 176.870 -0.040 0.000 1.107 201 L CA 0.897 55.713 54.840 -0.040 0.000 0.783 201 L CB -0.214 41.823 42.059 -0.036 0.000 0.919 201 L HN 0.578 nan 8.230 nan 0.000 0.442 202 Q N -1.202 118.578 119.800 -0.033 0.000 2.282 202 Q HA 0.121 4.461 4.340 0.000 0.000 0.206 202 Q C -0.283 175.700 176.000 -0.029 0.000 0.878 202 Q CA 0.347 56.132 55.803 -0.029 0.000 0.944 202 Q CB 0.844 29.569 28.738 -0.023 0.000 1.100 202 Q HN 0.188 nan 8.270 nan 0.000 0.509 203 D N 0.387 120.768 120.400 -0.032 0.000 2.586 203 D HA 0.135 4.775 4.640 0.000 0.000 0.254 203 D C -2.143 174.135 176.300 -0.036 0.000 1.248 203 D CA -1.510 52.471 54.000 -0.031 0.000 0.843 203 D CB 1.291 42.076 40.800 -0.024 0.000 1.332 203 D HN -0.131 nan 8.370 nan 0.000 0.523 204 P HA -0.044 nan 4.420 nan 0.000 0.242 204 P C 1.092 178.361 177.300 -0.051 0.000 1.197 204 P CA 0.623 63.691 63.100 -0.054 0.000 0.765 204 P CB -0.123 31.532 31.700 -0.074 0.000 0.936 205 T N -3.874 110.654 114.554 -0.043 0.000 3.129 205 T HA 0.133 4.483 4.350 0.000 0.000 0.251 205 T C 0.669 175.353 174.700 -0.027 0.000 1.117 205 T CA 0.131 62.209 62.100 -0.037 0.000 1.034 205 T CB -0.292 68.557 68.868 -0.032 0.000 0.968 205 T HN 0.061 nan 8.240 nan 0.000 0.526 206 K N 1.211 121.596 120.400 -0.025 0.000 2.270 206 K HA 0.439 4.759 4.320 0.000 0.000 0.255 206 K C -0.447 176.142 176.600 -0.019 0.000 0.936 206 K CA -0.830 55.446 56.287 -0.019 0.000 0.809 206 K CB 2.076 34.566 32.500 -0.017 0.000 1.131 206 K HN 0.027 nan 8.250 nan 0.000 0.427 207 K N 2.588 122.980 120.400 -0.014 0.000 2.485 207 K HA 0.017 4.337 4.320 0.000 0.000 0.277 207 K C 0.066 176.656 176.600 -0.016 0.000 0.990 207 K CA 0.086 56.365 56.287 -0.014 0.000 0.994 207 K CB 0.531 33.026 32.500 -0.009 0.000 0.906 207 K HN 0.578 nan 8.250 nan 0.000 0.488 208 M N 2.835 122.423 119.600 -0.019 0.000 2.246 208 M HA -0.028 4.452 4.480 0.000 0.000 0.350 208 M C -0.540 175.748 176.300 -0.020 0.000 1.406 208 M CA 0.724 56.011 55.300 -0.021 0.000 1.089 208 M CB 0.597 33.182 32.600 -0.025 0.000 1.782 208 M HN 0.470 nan 8.290 nan 0.000 0.457 209 S N 3.864 119.553 115.700 -0.018 0.000 2.557 209 S HA 0.329 4.799 4.470 0.000 0.000 0.291 209 S C 0.539 175.130 174.600 -0.016 0.000 1.116 209 S CA -0.815 57.377 58.200 -0.014 0.000 0.992 209 S CB 1.638 64.833 63.200 -0.009 0.000 1.028 209 S HN 0.961 nan 8.310 nan 0.000 0.484 210 K N 1.887 122.277 120.400 -0.017 0.000 2.089 210 K HA -0.128 4.193 4.320 0.000 0.000 0.210 210 K C 1.833 178.425 176.600 -0.014 0.000 1.048 210 K CA 2.101 58.378 56.287 -0.018 0.000 0.926 210 K CB -0.215 32.276 32.500 -0.015 0.000 0.714 210 K HN 0.758 nan 8.250 nan 0.000 0.448 211 S N 0.361 116.056 115.700 -0.008 0.000 2.593 211 S HA -0.025 4.445 4.470 0.000 0.000 0.217 211 S C 0.355 174.952 174.600 -0.005 0.000 0.966 211 S CA -0.299 57.899 58.200 -0.004 0.000 0.914 211 S CB 0.013 63.214 63.200 0.001 0.000 0.776 211 S HN 0.108 nan 8.310 nan 0.000 0.523 212 D N 2.366 122.761 120.400 -0.008 0.000 2.493 212 D HA 0.026 4.666 4.640 0.000 0.000 0.240 212 D C 0.145 176.439 176.300 -0.009 0.000 1.142 212 D CA 0.283 54.278 54.000 -0.009 0.000 0.872 212 D CB 0.782 41.575 40.800 -0.012 0.000 1.173 212 D HN 0.103 nan 8.370 nan 0.000 0.467 213 D N 1.619 122.015 120.400 -0.007 0.000 2.317 213 D HA -0.118 4.522 4.640 0.000 0.000 0.211 213 D C 0.462 176.757 176.300 -0.008 0.000 0.966 213 D CA 0.522 54.518 54.000 -0.006 0.000 0.876 213 D CB 0.024 40.822 40.800 -0.004 0.000 0.927 213 D HN 0.307 nan 8.370 nan 0.000 0.519 214 N N 1.340 120.034 118.700 -0.010 0.000 2.521 214 N HA 0.013 4.754 4.740 0.000 0.000 0.236 214 N C 0.782 176.284 175.510 -0.014 0.000 1.067 214 N CA -0.228 52.815 53.050 -0.011 0.000 0.939 214 N CB 0.387 38.867 38.487 -0.012 0.000 1.201 214 N HN -0.240 nan 8.380 nan 0.000 0.511 215 R N 2.262 122.753 120.500 -0.015 0.000 2.237 215 R HA 0.029 4.370 4.340 0.000 0.000 0.219 215 R C 0.649 176.937 176.300 -0.020 0.000 1.080 215 R CA 0.399 56.488 56.100 -0.018 0.000 0.995 215 R CB -0.377 29.912 30.300 -0.017 0.000 0.875 215 R HN 0.560 nan 8.270 nan 0.000 0.462 216 N N 1.084 119.773 118.700 -0.018 0.000 2.453 216 N HA -0.089 4.651 4.740 0.000 0.000 0.183 216 N C 0.973 176.470 175.510 -0.022 0.000 1.041 216 N CA 0.705 53.744 53.050 -0.020 0.000 0.900 216 N CB -0.244 38.233 38.487 -0.017 0.000 0.961 216 N HN 0.456 nan 8.380 nan 0.000 0.443 217 N N -0.409 118.277 118.700 -0.022 0.000 2.409 217 N HA -0.007 4.733 4.740 0.000 0.000 0.179 217 N C -0.313 175.182 175.510 -0.026 0.000 1.032 217 N CA 0.213 53.249 53.050 -0.024 0.000 0.898 217 N CB 0.571 39.045 38.487 -0.021 0.000 0.971 217 N HN -0.080 nan 8.380 nan 0.000 0.441 218 V N 1.719 121.618 119.914 -0.026 0.000 2.555 218 V HA 0.354 4.474 4.120 0.000 0.000 0.302 218 V C -0.580 175.495 176.094 -0.033 0.000 1.038 218 V CA -0.760 61.523 62.300 -0.029 0.000 0.887 218 V CB 2.345 34.151 31.823 -0.028 0.000 0.991 218 V HN 0.003 nan 8.190 nan 0.000 0.434 219 I N 3.313 123.861 120.570 -0.036 0.000 2.389 219 I HA 0.489 4.660 4.170 0.000 0.000 0.288 219 I C 0.222 176.307 176.117 -0.054 0.000 0.999 219 I CA -0.519 60.756 61.300 -0.042 0.000 1.129 219 I CB 1.585 39.562 38.000 -0.037 0.000 1.288 219 I HN 0.725 nan 8.210 nan 0.000 0.444 220 E N 5.233 125.394 120.200 -0.066 0.000 2.248 220 E HA 0.377 4.727 4.350 0.000 0.000 0.272 220 E C 0.803 177.331 176.600 -0.120 0.000 1.008 220 E CA -0.731 55.616 56.400 -0.089 0.000 0.856 220 E CB 2.243 31.890 29.700 -0.087 0.000 1.120 220 E HN 0.435 nan 8.360 nan 0.000 0.397 221 L N 1.385 122.509 121.223 -0.164 0.000 2.131 221 L HA -0.159 4.181 4.340 0.000 0.000 0.210 221 L C 1.681 178.418 176.870 -0.223 0.000 1.092 221 L CA 1.126 55.830 54.840 -0.225 0.000 0.759 221 L CB -0.217 41.651 42.059 -0.318 0.000 0.903 221 L HN 0.508 nan 8.230 nan 0.000 0.435 222 L N -0.565 120.522 121.223 -0.227 0.000 2.653 222 L HA 0.137 4.478 4.340 0.000 0.000 0.231 222 L C 0.825 177.608 176.870 -0.145 0.000 1.153 222 L CA -0.237 54.461 54.840 -0.237 0.000 0.933 222 L CB -0.081 41.767 42.059 -0.351 0.000 1.175 222 L HN 0.197 nan 8.230 nan 0.000 0.473 223 E N 1.290 121.422 120.200 -0.114 0.000 2.373 223 E HA -0.055 4.295 4.350 0.000 0.000 0.267 223 E C -0.103 176.460 176.600 -0.060 0.000 1.032 223 E CA -0.563 55.791 56.400 -0.077 0.000 0.889 223 E CB 0.754 30.413 29.700 -0.068 0.000 0.984 223 E HN -0.006 nan 8.360 nan 0.000 0.425 224 D N 4.695 125.068 120.400 -0.044 0.000 2.581 224 D HA -0.060 4.580 4.640 0.000 0.000 0.238 224 D C -1.757 174.523 176.300 -0.032 0.000 1.145 224 D CA -1.355 52.625 54.000 -0.032 0.000 0.866 224 D CB 1.052 41.838 40.800 -0.024 0.000 1.151 224 D HN 0.271 nan 8.370 nan 0.000 0.500 225 P HA -0.155 nan 4.420 nan 0.000 0.218 225 P C 1.061 178.348 177.300 -0.021 0.000 1.146 225 P CA 1.404 64.488 63.100 -0.026 0.000 0.813 225 P CB 0.213 31.900 31.700 -0.021 0.000 0.778 226 K N -0.802 119.587 120.400 -0.018 0.000 2.097 226 K HA -0.117 4.203 4.320 0.000 0.000 0.206 226 K C 2.342 178.932 176.600 -0.017 0.000 1.049 226 K CA 1.652 57.930 56.287 -0.015 0.000 0.933 226 K CB -0.670 31.823 32.500 -0.012 0.000 0.717 226 K HN 0.090 nan 8.250 nan 0.000 0.442 227 S N 0.552 116.240 115.700 -0.020 0.000 2.371 227 S HA -0.090 4.381 4.470 0.000 0.000 0.224 227 S C 2.035 176.621 174.600 -0.024 0.000 1.029 227 S CA 0.858 59.045 58.200 -0.021 0.000 0.978 227 S CB -0.120 63.066 63.200 -0.024 0.000 0.833 227 S HN 0.063 nan 8.310 nan 0.000 0.466 228 V N 1.603 121.501 119.914 -0.027 0.000 2.287 228 V HA -0.148 3.973 4.120 0.000 0.000 0.248 228 V C 2.509 178.589 176.094 -0.024 0.000 1.053 228 V CA 1.962 64.245 62.300 -0.029 0.000 1.027 228 V CB -0.822 30.982 31.823 -0.033 0.000 0.646 228 V HN 0.428 nan 8.190 nan 0.000 0.447 229 V N -0.249 119.652 119.914 -0.021 0.000 2.343 229 V HA -0.302 3.818 4.120 0.000 0.000 0.247 229 V C 2.443 178.527 176.094 -0.017 0.000 1.051 229 V CA 2.389 64.678 62.300 -0.018 0.000 1.036 229 V CB -0.664 31.150 31.823 -0.015 0.000 0.654 229 V HN 0.554 nan 8.190 nan 0.000 0.451 230 K N 0.128 120.518 120.400 -0.016 0.000 2.057 230 K HA -0.218 4.102 4.320 0.000 0.000 0.207 230 K C 2.234 178.824 176.600 -0.016 0.000 1.049 230 K CA 1.638 57.916 56.287 -0.014 0.000 0.931 230 K CB -0.099 32.393 32.500 -0.013 0.000 0.714 230 K HN 0.405 nan 8.250 nan 0.000 0.440 231 K N 0.250 120.638 120.400 -0.020 0.000 2.097 231 K HA -0.065 4.255 4.320 0.000 0.000 0.205 231 K C 2.081 178.666 176.600 -0.026 0.000 1.050 231 K CA 1.247 57.520 56.287 -0.022 0.000 0.938 231 K CB -0.038 32.448 32.500 -0.025 0.000 0.718 231 K HN 0.184 nan 8.250 nan 0.000 0.442 232 I N 1.165 121.719 120.570 -0.027 0.000 2.286 232 I HA -0.243 3.927 4.170 0.000 0.000 0.245 232 I C 2.056 178.154 176.117 -0.031 0.000 1.104 232 I CA 1.232 62.513 61.300 -0.032 0.000 1.397 232 I CB -0.118 37.863 38.000 -0.032 0.000 1.072 232 I HN 0.062 nan 8.210 nan 0.000 0.417 233 K N 0.909 121.296 120.400 -0.023 0.000 2.209 233 K HA -0.142 4.178 4.320 0.000 0.000 0.204 233 K C 1.878 178.471 176.600 -0.012 0.000 1.048 233 K CA 0.964 57.241 56.287 -0.016 0.000 0.940 233 K CB -0.104 32.390 32.500 -0.010 0.000 0.729 233 K HN 0.418 nan 8.250 nan 0.000 0.451 234 R N 0.346 120.838 120.500 -0.015 0.000 2.334 234 R HA 0.254 4.594 4.340 0.000 0.000 0.220 234 R C 0.158 176.446 176.300 -0.020 0.000 0.917 234 R CA -0.065 56.028 56.100 -0.012 0.000 1.073 234 R CB 0.173 30.466 30.300 -0.011 0.000 1.056 234 R HN -0.120 nan 8.270 nan 0.000 0.506 235 A N 2.073 124.875 122.820 -0.031 0.000 2.531 235 A HA 0.051 4.371 4.320 0.000 0.000 0.236 235 A C 0.299 177.855 177.584 -0.048 0.000 1.062 235 A CA -0.232 51.778 52.037 -0.044 0.000 0.760 235 A CB 0.055 19.019 19.000 -0.061 0.000 0.995 235 A HN 0.570 nan 8.150 nan 0.000 0.501 236 M N 3.317 122.887 119.600 -0.050 0.000 2.217 236 M HA 0.306 4.786 4.480 0.000 0.000 0.352 236 M C 0.159 176.410 176.300 -0.081 0.000 1.376 236 M CA 0.569 55.841 55.300 -0.048 0.000 1.107 236 M CB 0.055 32.629 32.600 -0.042 0.000 1.723 236 M HN 0.889 nan 8.290 nan 0.000 0.461 237 T N 0.741 115.252 114.554 -0.071 0.000 2.887 237 T HA 0.571 4.922 4.350 0.000 0.000 0.292 237 T C -0.770 173.909 174.700 -0.034 0.000 1.087 237 T CA -1.092 60.926 62.100 -0.137 0.000 1.009 237 T CB 1.231 69.933 68.868 -0.276 0.000 1.203 237 T HN 0.725 nan 8.240 nan 0.000 0.518 238 D N -0.114 120.264 120.400 -0.037 0.000 2.384 238 D HA 0.331 4.971 4.640 0.000 0.000 0.244 238 D C 0.391 176.792 176.300 0.168 0.000 1.251 238 D CA -0.716 53.316 54.000 0.052 0.000 0.961 238 D CB 0.330 41.147 40.800 0.029 0.000 1.116 238 D HN 0.351 nan 8.370 nan 0.000 0.484 239 S N -0.894 114.869 115.700 0.105 0.000 2.582 239 S HA 0.086 4.556 4.470 0.000 0.000 0.234 239 S C -0.687 173.951 174.600 0.063 0.000 0.961 239 S CA -0.470 57.780 58.200 0.083 0.000 0.953 239 S CB -0.442 62.782 63.200 0.040 0.000 0.800 239 S HN 0.377 nan 8.310 nan 0.000 0.471 240 D N 3.243 123.702 120.400 0.099 0.000 2.506 240 D HA 0.079 4.719 4.640 0.000 0.000 0.234 240 D C 0.216 176.515 176.300 -0.002 0.000 1.143 240 D CA 0.897 54.931 54.000 0.058 0.000 0.871 240 D CB 0.402 41.260 40.800 0.097 0.000 1.190 240 D HN 0.325 nan 8.370 nan 0.000 0.459 241 E N 1.830 122.023 120.200 -0.012 0.000 2.244 241 E HA 0.296 4.646 4.350 0.000 0.000 0.260 241 E C -1.957 174.629 176.600 -0.023 0.000 0.884 241 E CA -1.541 54.838 56.400 -0.036 0.000 0.777 241 E CB 1.587 31.269 29.700 -0.029 0.000 1.197 241 E HN 0.324 nan 8.360 nan 0.000 0.416 242 P HA 0.207 nan 4.420 nan 0.000 0.272 242 P C -0.903 176.347 177.300 -0.083 0.000 1.230 242 P CA -0.573 62.492 63.100 -0.058 0.000 0.788 242 P CB 0.790 32.466 31.700 -0.040 0.000 0.949 243 A N 2.657 125.363 122.820 -0.190 0.000 2.396 243 A HA 0.427 4.748 4.320 0.000 0.000 0.279 243 A C 0.056 177.557 177.584 -0.139 0.000 1.165 243 A CA -0.413 51.398 52.037 -0.376 0.000 0.824 243 A CB -0.535 17.895 19.000 -0.949 0.000 1.100 243 A HN 0.536 nan 8.150 nan 0.000 0.516 244 L N 3.482 124.770 121.223 0.108 0.000 2.341 244 L HA 0.428 4.768 4.340 0.000 0.000 0.278 244 L C -0.472 176.571 176.870 0.289 0.000 1.005 244 L CA -0.470 54.468 54.840 0.162 0.000 0.818 244 L CB 1.951 44.071 42.059 0.103 0.000 1.259 244 L HN 0.618 nan 8.230 nan 0.000 0.418 245 I N 4.665 125.374 120.570 0.233 0.000 2.241 245 I HA 0.236 4.406 4.170 0.000 0.000 0.294 245 I C -0.214 175.982 176.117 0.130 0.000 1.145 245 I CA -0.127 61.274 61.300 0.170 0.000 1.261 245 I CB -0.307 37.779 38.000 0.145 0.000 1.475 245 I HN 0.427 nan 8.210 nan 0.000 0.533 246 R N 4.099 124.658 120.500 0.098 0.000 2.673 246 R HA 0.312 4.653 4.340 0.000 0.000 0.281 246 R C -1.166 175.189 176.300 0.091 0.000 0.991 246 R CA -1.121 55.044 56.100 0.108 0.000 0.896 246 R CB 1.923 32.277 30.300 0.091 0.000 1.201 246 R HN 0.257 nan 8.270 nan 0.000 0.457 247 Y N 1.972 122.276 120.300 0.008 0.000 2.436 247 Y HA 0.136 4.686 4.550 0.000 0.000 0.336 247 Y C -0.302 175.595 175.900 -0.005 0.000 1.049 247 Y CA 0.720 58.816 58.100 -0.007 0.000 1.294 247 Y CB 0.501 38.962 38.460 0.000 0.000 1.179 247 Y HN 0.423 nan 8.280 nan 0.000 0.520 248 D N 4.853 125.051 120.400 -0.336 0.000 2.333 248 D HA 0.070 4.710 4.640 0.000 0.000 0.225 248 D C -0.224 175.883 176.300 -0.321 0.000 1.345 248 D CA -0.256 53.615 54.000 -0.214 0.000 0.971 248 D CB 1.047 41.798 40.800 -0.082 0.000 1.451 248 D HN 0.418 nan 8.370 nan 0.000 0.561 249 V N 3.472 123.181 119.914 -0.341 0.000 2.515 249 V HA -0.134 3.986 4.120 0.000 0.000 0.250 249 V C 2.303 178.307 176.094 -0.150 0.000 1.058 249 V CA 2.045 64.180 62.300 -0.276 0.000 1.064 249 V CB -0.201 31.513 31.823 -0.182 0.000 0.675 249 V HN 0.642 nan 8.190 nan 0.000 0.461 250 E N 0.516 120.656 120.200 -0.101 0.000 2.028 250 E HA -0.232 4.118 4.350 0.000 0.000 0.191 250 E C 2.028 178.590 176.600 -0.064 0.000 0.988 250 E CA 1.466 57.828 56.400 -0.063 0.000 0.799 250 E CB 0.015 29.693 29.700 -0.037 0.000 0.755 250 E HN 0.547 nan 8.360 nan 0.000 0.447 251 K N -0.609 119.751 120.400 -0.067 0.000 2.354 251 K HA 0.133 4.453 4.320 0.000 0.000 0.194 251 K C 0.270 176.830 176.600 -0.067 0.000 1.045 251 K CA 0.150 56.406 56.287 -0.052 0.000 1.026 251 K CB 0.660 33.142 32.500 -0.030 0.000 0.866 251 K HN -0.101 nan 8.250 nan 0.000 0.530 252 K N 0.258 120.592 120.400 -0.110 0.000 3.271 252 K HA 0.302 4.623 4.320 0.000 0.000 0.192 252 K C 0.279 176.759 176.600 -0.200 0.000 1.108 252 K CA -0.191 56.013 56.287 -0.139 0.000 0.902 252 K CB 1.451 33.874 32.500 -0.129 0.000 0.889 252 K HN -0.024 nan 8.250 nan 0.000 0.520 253 A N 0.877 123.598 122.820 -0.165 0.000 1.883 253 A HA -0.131 4.189 4.320 0.000 0.000 0.217 253 A C 2.097 179.576 177.584 -0.174 0.000 1.186 253 A CA 2.275 54.210 52.037 -0.170 0.000 0.624 253 A CB -0.767 18.164 19.000 -0.115 0.000 0.822 253 A HN 0.568 nan 8.150 nan 0.000 0.444 254 G N -0.818 107.884 108.800 -0.163 0.000 2.404 254 G HA2 -0.075 3.885 3.960 0.000 0.000 0.215 254 G HA3 -0.075 3.885 3.960 0.000 0.000 0.215 254 G C 1.525 176.297 174.900 -0.214 0.000 1.174 254 G CA 1.160 46.161 45.100 -0.166 0.000 0.780 254 G HN 0.317 nan 8.290 nan 0.000 0.537 255 V N 1.226 120.966 119.914 -0.289 0.000 2.332 255 V HA -0.201 3.920 4.120 0.000 0.000 0.248 255 V C 3.160 179.125 176.094 -0.214 0.000 1.055 255 V CA 2.282 64.386 62.300 -0.328 0.000 1.038 255 V CB -0.546 31.028 31.823 -0.416 0.000 0.651 255 V HN 0.365 nan 8.190 nan 0.000 0.450 256 S N -0.137 115.411 115.700 -0.253 0.000 2.356 256 S HA -0.247 4.223 4.470 0.000 0.000 0.223 256 S C 1.955 176.509 174.600 -0.077 0.000 1.032 256 S CA 1.824 59.830 58.200 -0.322 0.000 1.005 256 S CB -0.671 62.088 63.200 -0.734 0.000 0.867 256 S HN 0.724 nan 8.310 nan 0.000 0.449 257 N N 1.033 119.670 118.700 -0.106 0.000 2.104 257 N HA -0.111 4.629 4.740 0.000 0.000 0.190 257 N C 1.737 177.231 175.510 -0.028 0.000 1.024 257 N CA 1.095 54.120 53.050 -0.042 0.000 0.853 257 N CB -0.168 38.278 38.487 -0.069 0.000 1.008 257 N HN 0.331 nan 8.380 nan 0.000 0.424 258 L N 0.865 122.046 121.223 -0.071 0.000 2.046 258 L HA -0.153 4.188 4.340 0.000 0.000 0.208 258 L C 2.420 179.266 176.870 -0.040 0.000 1.077 258 L CA 0.780 55.574 54.840 -0.077 0.000 0.747 258 L CB -0.364 41.610 42.059 -0.142 0.000 0.896 258 L HN 0.222 nan 8.230 nan 0.000 0.432 259 L N -0.721 120.498 121.223 -0.006 0.000 2.046 259 L HA -0.228 4.112 4.340 0.000 0.000 0.208 259 L C 2.286 179.205 176.870 0.082 0.000 1.077 259 L CA 1.075 55.952 54.840 0.061 0.000 0.747 259 L CB -0.671 41.479 42.059 0.152 0.000 0.896 259 L HN 0.278 nan 8.230 nan 0.000 0.432 260 D N 0.351 120.825 120.400 0.124 0.000 2.123 260 D HA -0.175 4.465 4.640 0.000 0.000 0.196 260 D C 2.285 178.603 176.300 0.030 0.000 0.992 260 D CA 1.406 55.455 54.000 0.082 0.000 0.833 260 D CB -0.044 40.828 40.800 0.119 0.000 0.954 260 D HN 0.328 nan 8.370 nan 0.000 0.455 261 I N 0.346 120.928 120.570 0.020 0.000 2.202 261 I HA -0.237 3.933 4.170 0.000 0.000 0.242 261 I C 2.379 178.504 176.117 0.012 0.000 1.091 261 I CA 0.400 61.704 61.300 0.006 0.000 1.368 261 I CB -0.111 37.886 38.000 -0.005 0.000 1.058 261 I HN 0.012 nan 8.210 nan 0.000 0.410 262 L N 0.314 121.549 121.223 0.021 0.000 2.017 262 L HA -0.221 4.119 4.340 0.000 0.000 0.208 262 L C 2.671 179.565 176.870 0.040 0.000 1.073 262 L CA 1.983 56.848 54.840 0.041 0.000 0.745 262 L CB -0.814 41.290 42.059 0.074 0.000 0.894 262 L HN 0.163 nan 8.230 nan 0.000 0.432 263 S N -0.709 115.011 115.700 0.034 0.000 2.383 263 S HA -0.140 4.330 4.470 0.000 0.000 0.229 263 S C 2.055 176.653 174.600 -0.004 0.000 1.030 263 S CA 1.258 59.467 58.200 0.014 0.000 1.002 263 S CB -0.810 62.386 63.200 -0.005 0.000 0.829 263 S HN 0.656 nan 8.310 nan 0.000 0.467 264 G N 0.438 109.231 108.800 -0.010 0.000 2.432 264 G HA2 -0.108 3.852 3.960 0.000 0.000 0.219 264 G HA3 -0.108 3.852 3.960 0.000 0.000 0.219 264 G C 1.423 176.309 174.900 -0.023 0.000 1.135 264 G CA 1.106 46.187 45.100 -0.031 0.000 0.767 264 G HN 0.486 nan 8.290 nan 0.000 0.550 265 V N 1.235 121.151 119.914 0.003 0.000 2.302 265 V HA -0.100 4.021 4.120 0.000 0.000 0.243 265 V C 3.208 179.311 176.094 0.015 0.000 1.036 265 V CA 2.358 64.669 62.300 0.018 0.000 1.020 265 V CB -0.676 31.164 31.823 0.029 0.000 0.657 265 V HN 0.605 nan 8.190 nan 0.000 0.453 266 T N -2.747 111.818 114.554 0.018 0.000 3.067 266 T HA 0.256 4.606 4.350 0.000 0.000 0.257 266 T C 1.638 176.343 174.700 0.008 0.000 1.105 266 T CA 1.198 63.309 62.100 0.018 0.000 1.104 266 T CB 0.589 69.473 68.868 0.027 0.000 0.925 266 T HN 0.995 nan 8.240 nan 0.000 0.498 267 G N 0.998 109.799 108.800 0.001 0.000 2.199 267 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 267 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 267 G C -0.054 174.843 174.900 -0.004 0.000 0.982 267 G CA 0.106 45.203 45.100 -0.006 0.000 0.632 267 G HN 0.692 nan 8.290 nan 0.000 0.529 268 Q N 1.412 121.214 119.800 0.004 0.000 2.337 268 Q HA 0.480 4.820 4.340 0.000 0.000 0.270 268 Q C 1.080 177.079 176.000 -0.002 0.000 1.002 268 Q CA 0.378 56.184 55.803 0.005 0.000 0.888 268 Q CB 0.956 29.705 28.738 0.019 0.000 1.222 268 Q HN 0.705 nan 8.270 nan 0.000 0.400 269 S N 2.121 117.815 115.700 -0.011 0.000 2.589 269 S HA 0.083 4.553 4.470 0.000 0.000 0.265 269 S C 1.243 175.826 174.600 -0.028 0.000 1.342 269 S CA -0.729 57.454 58.200 -0.029 0.000 1.005 269 S CB 0.546 63.727 63.200 -0.031 0.000 0.909 269 S HN 0.545 nan 8.310 nan 0.000 0.555 270 I N 1.651 122.176 120.570 -0.075 0.000 2.163 270 I HA -0.042 4.128 4.170 0.000 0.000 0.243 270 I C -0.600 175.508 176.117 -0.015 0.000 1.085 270 I CA 0.768 62.020 61.300 -0.081 0.000 1.347 270 I CB -3.082 34.756 38.000 -0.271 0.000 1.044 270 I HN 0.527 nan 8.210 nan 0.000 0.408 271 P HA -0.189 nan 4.420 nan 0.000 0.216 271 P C 1.682 178.997 177.300 0.025 0.000 1.150 271 P CA 1.430 64.534 63.100 0.008 0.000 0.837 271 P CB -0.040 31.656 31.700 -0.006 0.000 0.786 272 E N -0.159 120.049 120.200 0.015 0.000 2.085 272 E HA -0.178 4.172 4.350 0.000 0.000 0.194 272 E C 1.805 178.426 176.600 0.036 0.000 0.994 272 E CA 1.031 57.440 56.400 0.015 0.000 0.801 272 E CB -0.581 29.121 29.700 0.004 0.000 0.743 272 E HN 0.159 nan 8.360 nan 0.000 0.453 273 L N 0.434 121.705 121.223 0.080 0.000 2.109 273 L HA -0.114 4.226 4.340 0.000 0.000 0.207 273 L C 2.452 179.486 176.870 0.274 0.000 1.086 273 L CA 1.131 56.082 54.840 0.185 0.000 0.760 273 L CB -0.339 41.873 42.059 0.255 0.000 0.910 273 L HN 0.158 nan 8.230 nan 0.000 0.437 274 E N 0.406 120.722 120.200 0.192 0.000 2.085 274 E HA -0.241 4.110 4.350 0.000 0.000 0.194 274 E C 2.323 179.013 176.600 0.150 0.000 0.994 274 E CA 1.277 57.791 56.400 0.191 0.000 0.801 274 E CB -0.185 29.593 29.700 0.129 0.000 0.743 274 E HN 0.500 nan 8.360 nan 0.000 0.453 275 A N 1.140 124.009 122.820 0.082 0.000 1.902 275 A HA -0.286 4.034 4.320 0.000 0.000 0.217 275 A C 2.127 179.712 177.584 0.001 0.000 1.181 275 A CA 1.692 53.752 52.037 0.039 0.000 0.623 275 A CB -0.581 18.428 19.000 0.015 0.000 0.818 275 A HN 0.233 nan 8.150 nan 0.000 0.443 276 Q N -1.574 118.194 119.800 -0.053 0.000 2.112 276 Q HA -0.184 4.157 4.340 0.000 0.000 0.206 276 Q C 0.845 176.662 176.000 -0.305 0.000 0.987 276 Q CA 1.804 57.470 55.803 -0.229 0.000 0.858 276 Q CB -0.168 28.334 28.738 -0.392 0.000 0.905 276 Q HN 0.644 nan 8.270 nan 0.000 0.420 277 F N 0.422 120.410 119.950 0.064 0.000 2.692 277 F HA 0.154 4.681 4.527 0.000 0.000 0.303 277 F C 0.349 176.175 175.800 0.044 0.000 1.114 277 F CA -0.001 58.045 58.000 0.077 0.000 1.361 277 F CB 0.146 39.216 39.000 0.117 0.000 1.063 277 F HN -0.217 nan 8.300 nan 0.000 0.550 278 T N 0.511 115.142 114.554 0.128 0.000 2.905 278 T HA 0.274 4.624 4.350 0.000 0.000 0.299 278 T C 1.330 176.064 174.700 0.057 0.000 1.024 278 T CA 1.223 63.373 62.100 0.084 0.000 1.151 278 T CB 0.266 69.156 68.868 0.037 0.000 0.987 278 T HN 0.661 nan 8.240 nan 0.000 0.535 279 G N 2.668 111.499 108.800 0.052 0.000 2.184 279 G HA2 -0.220 3.740 3.960 0.000 0.000 0.264 279 G HA3 -0.220 3.740 3.960 0.000 0.000 0.264 279 G C 0.161 175.067 174.900 0.010 0.000 0.975 279 G CA -0.128 44.983 45.100 0.017 0.000 0.642 279 G HN 0.643 nan 8.290 nan 0.000 0.536 280 Q N -0.095 119.741 119.800 0.060 0.000 2.212 280 Q HA 0.710 5.050 4.340 0.000 0.000 0.238 280 Q C 0.935 176.982 176.000 0.078 0.000 0.955 280 Q CA -0.311 55.520 55.803 0.046 0.000 0.906 280 Q CB 0.813 29.632 28.738 0.135 0.000 1.215 280 Q HN 0.544 nan 8.270 nan 0.000 0.478 281 M N 0.694 120.338 119.600 0.073 0.000 2.359 281 M HA 0.183 4.663 4.480 0.000 0.000 0.322 281 M C 0.649 177.057 176.300 0.180 0.000 1.166 281 M CA -0.511 54.815 55.300 0.044 0.000 1.067 281 M CB 0.411 33.022 32.600 0.018 0.000 1.523 281 M HN 0.463 nan 8.290 nan 0.000 0.467 282 Y N 1.076 121.386 120.300 0.017 0.000 2.207 282 Y HA -0.118 4.432 4.550 0.000 0.000 0.287 282 Y C 2.274 178.167 175.900 -0.011 0.000 1.156 282 Y CA 1.604 59.691 58.100 -0.021 0.000 1.182 282 Y CB -1.728 36.714 38.460 -0.030 0.000 0.979 282 Y HN 0.919 nan 8.280 nan 0.000 0.521 283 G N -1.096 107.811 108.800 0.179 0.000 2.469 283 G HA2 -0.320 3.641 3.960 0.000 0.000 0.220 283 G HA3 -0.320 3.641 3.960 0.000 0.000 0.220 283 G C 1.752 176.722 174.900 0.117 0.000 1.136 283 G CA 1.254 46.422 45.100 0.113 0.000 0.759 283 G HN 0.464 nan 8.290 nan 0.000 0.562 284 H N -0.074 119.042 119.070 0.076 0.000 2.326 284 H HA -0.029 4.527 4.556 0.000 0.000 0.301 284 H C 2.565 177.943 175.328 0.085 0.000 1.081 284 H CA 1.488 57.602 56.048 0.110 0.000 1.334 284 H CB -0.044 29.821 29.762 0.173 0.000 1.385 284 H HN 0.278 nan 8.280 nan 0.000 0.504 285 L N 1.714 122.942 121.223 0.008 0.000 2.012 285 L HA -0.166 4.174 4.340 0.000 0.000 0.210 285 L C 2.303 179.060 176.870 -0.187 0.000 1.073 285 L CA 1.814 56.454 54.840 -0.334 0.000 0.748 285 L CB -0.462 41.332 42.059 -0.440 0.000 0.891 285 L HN 0.074 nan 8.230 nan 0.000 0.431 286 K N -0.614 119.729 120.400 -0.096 0.000 2.057 286 K HA -0.060 4.260 4.320 0.000 0.000 0.207 286 K C 2.028 178.592 176.600 -0.060 0.000 1.049 286 K CA 1.180 57.424 56.287 -0.072 0.000 0.931 286 K CB -0.747 31.730 32.500 -0.038 0.000 0.714 286 K HN 0.552 nan 8.250 nan 0.000 0.440 287 G N 1.114 109.878 108.800 -0.060 0.000 2.422 287 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 287 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 287 G C 1.617 176.473 174.900 -0.074 0.000 1.146 287 G CA 0.937 45.999 45.100 -0.064 0.000 0.769 287 G HN 0.352 nan 8.290 nan 0.000 0.547 288 A N 0.206 122.969 122.820 -0.096 0.000 1.873 288 A HA 0.087 4.407 4.320 0.000 0.000 0.215 288 A C 2.605 180.197 177.584 0.012 0.000 1.186 288 A CA 1.811 53.840 52.037 -0.015 0.000 0.616 288 A CB -0.651 18.441 19.000 0.154 0.000 0.823 288 A HN 0.257 nan 8.150 nan 0.000 0.442 289 V N 0.017 119.922 119.914 -0.015 0.000 2.343 289 V HA -0.267 3.853 4.120 0.000 0.000 0.247 289 V C 3.044 179.130 176.094 -0.014 0.000 1.051 289 V CA 1.980 64.272 62.300 -0.015 0.000 1.036 289 V CB -1.353 30.443 31.823 -0.044 0.000 0.654 289 V HN 0.615 nan 8.190 nan 0.000 0.451 290 A N -0.013 122.793 122.820 -0.024 0.000 1.877 290 A HA -0.259 4.062 4.320 0.000 0.000 0.216 290 A C 1.999 179.576 177.584 -0.013 0.000 1.186 290 A CA 2.065 54.090 52.037 -0.020 0.000 0.620 290 A CB -0.695 18.291 19.000 -0.023 0.000 0.822 290 A HN 0.524 nan 8.150 nan 0.000 0.443 291 D N 0.083 120.476 120.400 -0.012 0.000 2.104 291 D HA -0.098 4.542 4.640 0.000 0.000 0.194 291 D C 2.227 178.528 176.300 0.002 0.000 0.994 291 D CA 1.750 55.746 54.000 -0.006 0.000 0.830 291 D CB -0.437 40.358 40.800 -0.007 0.000 0.959 291 D HN 0.431 nan 8.370 nan 0.000 0.452 292 A N 0.308 123.133 122.820 0.009 0.000 1.872 292 A HA -0.092 4.228 4.320 0.000 0.000 0.214 292 A C 2.527 180.119 177.584 0.013 0.000 1.187 292 A CA 1.157 53.204 52.037 0.016 0.000 0.614 292 A CB -0.677 18.341 19.000 0.029 0.000 0.826 292 A HN 0.141 nan 8.150 nan 0.000 0.442 293 V N -0.433 119.486 119.914 0.007 0.000 2.307 293 V HA -0.204 3.917 4.120 0.000 0.000 0.245 293 V C 2.797 178.887 176.094 -0.006 0.000 1.045 293 V CA 2.253 64.556 62.300 0.004 0.000 1.024 293 V CB -0.846 30.975 31.823 -0.004 0.000 0.651 293 V HN 0.650 nan 8.190 nan 0.000 0.449 294 S N 0.494 116.188 115.700 -0.010 0.000 2.365 294 S HA -0.182 4.288 4.470 0.000 0.000 0.225 294 S C 2.095 176.689 174.600 -0.010 0.000 1.039 294 S CA 1.990 60.181 58.200 -0.014 0.000 1.033 294 S CB -0.741 62.451 63.200 -0.012 0.000 0.887 294 S HN 0.650 nan 8.310 nan 0.000 0.447 295 G N 1.203 110.002 108.800 -0.003 0.000 2.421 295 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 295 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 295 G C 1.496 176.398 174.900 0.003 0.000 1.171 295 G CA 1.069 46.170 45.100 0.001 0.000 0.775 295 G HN 0.557 nan 8.290 nan 0.000 0.543 296 M N -0.054 119.551 119.600 0.008 0.000 2.086 296 M HA 0.068 4.548 4.480 0.000 0.000 0.261 296 M C 2.476 178.768 176.300 -0.013 0.000 1.067 296 M CA 1.323 56.633 55.300 0.016 0.000 1.116 296 M CB -0.177 32.448 32.600 0.042 0.000 1.348 296 M HN 0.191 nan 8.290 nan 0.000 0.407 297 L N -0.691 120.512 121.223 -0.033 0.000 2.141 297 L HA -0.154 4.186 4.340 0.000 0.000 0.209 297 L C 2.424 179.263 176.870 -0.052 0.000 1.094 297 L CA 0.880 55.679 54.840 -0.069 0.000 0.763 297 L CB -0.714 41.299 42.059 -0.076 0.000 0.908 297 L HN 0.328 nan 8.230 nan 0.000 0.437 298 S N -0.326 115.357 115.700 -0.028 0.000 2.368 298 S HA -0.234 4.236 4.470 0.000 0.000 0.225 298 S C 1.892 176.487 174.600 -0.008 0.000 1.030 298 S CA 1.459 59.649 58.200 -0.017 0.000 0.999 298 S CB -0.119 63.075 63.200 -0.010 0.000 0.844 298 S HN 0.431 nan 8.310 nan 0.000 0.459 299 E N 0.823 121.020 120.200 -0.006 0.000 2.047 299 E HA -0.097 4.253 4.350 0.000 0.000 0.191 299 E C 2.124 178.729 176.600 0.008 0.000 0.987 299 E CA 0.770 57.172 56.400 0.005 0.000 0.799 299 E CB -0.179 29.527 29.700 0.011 0.000 0.752 299 E HN 0.411 nan 8.360 nan 0.000 0.449 300 L N 0.797 122.012 121.223 -0.014 0.000 2.042 300 L HA -0.270 4.070 4.340 0.000 0.000 0.210 300 L C 2.379 179.258 176.870 0.014 0.000 1.076 300 L CA 1.629 56.450 54.840 -0.030 0.000 0.749 300 L CB -0.123 41.852 42.059 -0.140 0.000 0.893 300 L HN 0.208 nan 8.230 nan 0.000 0.432 301 Q N -0.518 119.281 119.800 -0.001 0.000 2.167 301 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 301 Q C 2.019 178.083 176.000 0.106 0.000 0.970 301 Q CA 1.858 57.690 55.803 0.049 0.000 0.855 301 Q CB -0.079 28.659 28.738 -0.001 0.000 0.911 301 Q HN 0.629 nan 8.270 nan 0.000 0.438 302 E N 0.492 120.724 120.200 0.053 0.000 2.051 302 E HA -0.156 4.194 4.350 0.000 0.000 0.192 302 E C 2.062 178.679 176.600 0.029 0.000 0.991 302 E CA 0.747 57.166 56.400 0.032 0.000 0.799 302 E CB -0.015 29.690 29.700 0.008 0.000 0.748 302 E HN 0.236 nan 8.360 nan 0.000 0.449 303 R N -0.027 120.504 120.500 0.051 0.000 2.081 303 R HA -0.172 4.168 4.340 0.000 0.000 0.235 303 R C 2.393 178.782 176.300 0.149 0.000 1.131 303 R CA 1.454 57.589 56.100 0.058 0.000 0.960 303 R CB -0.508 29.871 30.300 0.132 0.000 0.856 303 R HN 0.278 nan 8.270 nan 0.000 0.436 304 Y N 1.849 122.199 120.300 0.083 0.000 2.128 304 Y HA -0.291 4.260 4.550 0.000 0.000 0.284 304 Y C 2.562 178.509 175.900 0.078 0.000 1.154 304 Y CA 1.839 60.005 58.100 0.109 0.000 1.149 304 Y CB -0.224 38.253 38.460 0.029 0.000 0.976 304 Y HN -0.099 nan 8.280 nan 0.000 0.505 305 R N -0.483 120.026 120.500 0.015 0.000 2.081 305 R HA -0.144 4.196 4.340 0.000 0.000 0.235 305 R C 2.019 178.225 176.300 -0.157 0.000 1.131 305 R CA 1.979 58.018 56.100 -0.103 0.000 0.960 305 R CB -0.587 29.720 30.300 0.011 0.000 0.856 305 R HN 0.356 nan 8.270 nan 0.000 0.436 306 T N 0.342 114.802 114.554 -0.157 0.000 2.665 306 T HA -0.199 4.152 4.350 0.000 0.000 0.268 306 T C 1.374 175.892 174.700 -0.304 0.000 1.035 306 T CA 1.908 63.856 62.100 -0.253 0.000 1.151 306 T CB -0.381 68.274 68.868 -0.354 0.000 0.862 306 T HN 0.340 nan 8.240 nan 0.000 0.438 307 Y N 0.652 120.870 120.300 -0.136 0.000 2.243 307 Y HA 0.108 4.658 4.550 0.000 0.000 0.293 307 Y C 2.696 178.475 175.900 -0.201 0.000 1.124 307 Y CA 0.662 58.678 58.100 -0.141 0.000 1.159 307 Y CB -0.332 38.058 38.460 -0.118 0.000 1.008 307 Y HN -0.048 nan 8.280 nan 0.000 0.527 308 R N 1.122 121.495 120.500 -0.212 0.000 2.115 308 R HA -0.083 4.257 4.340 0.000 0.000 0.230 308 R C 1.320 177.521 176.300 -0.164 0.000 1.111 308 R CA 1.531 57.444 56.100 -0.310 0.000 0.976 308 R CB -0.362 29.492 30.300 -0.744 0.000 0.870 308 R HN 0.388 nan 8.270 nan 0.000 0.445 309 E N -0.291 119.827 120.200 -0.136 0.000 2.489 309 E HA -0.035 4.316 4.350 0.000 0.000 0.193 309 E C -0.384 176.182 176.600 -0.056 0.000 1.057 309 E CA 0.069 56.421 56.400 -0.080 0.000 0.866 309 E CB 0.221 29.877 29.700 -0.072 0.000 0.916 309 E HN 0.174 nan 8.360 nan 0.000 0.500 310 D N 0.861 121.231 120.400 -0.050 0.000 2.557 310 D HA 0.047 4.687 4.640 0.000 0.000 0.236 310 D C 0.326 176.624 176.300 -0.003 0.000 1.154 310 D CA -0.090 53.895 54.000 -0.026 0.000 0.985 310 D CB 0.533 41.318 40.800 -0.025 0.000 1.010 310 D HN -0.090 nan 8.370 nan 0.000 0.516 311 E N 1.184 121.380 120.200 -0.008 0.000 2.118 311 E HA -0.168 4.182 4.350 0.000 0.000 0.195 311 E C 1.954 178.560 176.600 0.010 0.000 0.992 311 E CA 1.461 57.861 56.400 0.001 0.000 0.804 311 E CB -0.005 29.693 29.700 -0.002 0.000 0.741 311 E HN 0.500 nan 8.360 nan 0.000 0.458 312 A N 0.560 123.385 122.820 0.008 0.000 1.898 312 A HA -0.124 4.196 4.320 0.000 0.000 0.216 312 A C 2.132 179.730 177.584 0.023 0.000 1.181 312 A CA 1.136 53.181 52.037 0.012 0.000 0.620 312 A CB -0.583 18.422 19.000 0.007 0.000 0.819 312 A HN 0.258 nan 8.150 nan 0.000 0.442 313 L N 0.019 121.261 121.223 0.031 0.000 2.017 313 L HA -0.113 4.227 4.340 0.000 0.000 0.208 313 L C 2.308 179.213 176.870 0.057 0.000 1.073 313 L CA 1.654 56.527 54.840 0.054 0.000 0.745 313 L CB -0.601 41.508 42.059 0.083 0.000 0.894 313 L HN 0.416 nan 8.230 nan 0.000 0.432 314 L N -0.965 120.288 121.223 0.050 0.000 2.012 314 L HA -0.260 4.080 4.340 0.000 0.000 0.210 314 L C 2.758 179.654 176.870 0.043 0.000 1.073 314 L CA 1.307 56.171 54.840 0.040 0.000 0.748 314 L CB -0.877 41.197 42.059 0.026 0.000 0.891 314 L HN 0.379 nan 8.230 nan 0.000 0.431 315 Q N 0.030 119.852 119.800 0.037 0.000 2.077 315 Q HA -0.234 4.106 4.340 0.000 0.000 0.206 315 Q C 1.899 177.921 176.000 0.036 0.000 0.989 315 Q CA 1.747 57.571 55.803 0.034 0.000 0.853 315 Q CB -0.520 28.230 28.738 0.019 0.000 0.907 315 Q HN 0.537 nan 8.270 nan 0.000 0.418 316 D N 0.107 120.528 120.400 0.035 0.000 2.104 316 D HA -0.112 4.528 4.640 0.000 0.000 0.194 316 D C 2.135 178.462 176.300 0.045 0.000 0.994 316 D CA 0.865 54.886 54.000 0.035 0.000 0.830 316 D CB -0.216 40.605 40.800 0.035 0.000 0.959 316 D HN 0.037 nan 8.370 nan 0.000 0.452 317 V N 0.894 120.837 119.914 0.049 0.000 2.295 317 V HA -0.250 3.870 4.120 0.000 0.000 0.246 317 V C 2.539 178.679 176.094 0.076 0.000 1.049 317 V CA 1.405 63.736 62.300 0.051 0.000 1.024 317 V CB -0.407 31.434 31.823 0.030 0.000 0.648 317 V HN 0.214 nan 8.190 nan 0.000 0.447 318 M N -0.716 118.939 119.600 0.091 0.000 2.117 318 M HA -0.209 4.271 4.480 0.000 0.000 0.262 318 M C 2.459 178.851 176.300 0.154 0.000 1.065 318 M CA 1.937 57.333 55.300 0.159 0.000 1.114 318 M CB -0.539 32.185 32.600 0.207 0.000 1.361 318 M HN 0.216 nan 8.290 nan 0.000 0.408 319 R N 0.766 121.315 120.500 0.081 0.000 2.070 319 R HA -0.171 4.169 4.340 0.000 0.000 0.233 319 R C 1.828 178.160 176.300 0.053 0.000 1.137 319 R CA 1.905 58.032 56.100 0.045 0.000 0.945 319 R CB -0.117 30.194 30.300 0.018 0.000 0.845 319 R HN 0.439 nan 8.270 nan 0.000 0.430 320 E N -1.043 119.190 120.200 0.054 0.000 2.106 320 E HA -0.095 4.255 4.350 0.000 0.000 0.192 320 E C 1.915 178.550 176.600 0.057 0.000 0.984 320 E CA 0.966 57.394 56.400 0.047 0.000 0.806 320 E CB -0.159 29.567 29.700 0.044 0.000 0.750 320 E HN 0.583 nan 8.360 nan 0.000 0.458 321 G N 1.389 110.244 108.800 0.091 0.000 2.421 321 G HA2 -0.268 3.693 3.960 0.000 0.000 0.216 321 G HA3 -0.268 3.693 3.960 0.000 0.000 0.216 321 G C 1.710 176.652 174.900 0.070 0.000 1.171 321 G CA 0.879 46.052 45.100 0.122 0.000 0.775 321 G HN 0.342 nan 8.290 nan 0.000 0.543 322 A N 0.987 123.878 122.820 0.118 0.000 1.933 322 A HA 0.315 4.635 4.320 0.000 0.000 0.218 322 A C 2.765 180.334 177.584 -0.025 0.000 1.175 322 A CA 2.158 54.228 52.037 0.055 0.000 0.628 322 A CB -0.626 18.488 19.000 0.189 0.000 0.814 322 A HN 0.742 nan 8.150 nan 0.000 0.444 323 A N -0.328 122.495 122.820 0.005 0.000 1.897 323 A HA -0.085 4.235 4.320 0.000 0.000 0.215 323 A C 2.103 179.677 177.584 -0.016 0.000 1.181 323 A CA 1.675 53.711 52.037 -0.002 0.000 0.620 323 A CB -0.353 18.653 19.000 0.009 0.000 0.821 323 A HN 0.508 nan 8.150 nan 0.000 0.443 324 K N -0.261 120.128 120.400 -0.019 0.000 2.057 324 K HA -0.052 4.268 4.320 0.000 0.000 0.207 324 K C 2.305 178.878 176.600 -0.046 0.000 1.049 324 K CA 1.138 57.414 56.287 -0.017 0.000 0.931 324 K CB -0.298 32.203 32.500 0.001 0.000 0.714 324 K HN 0.430 nan 8.250 nan 0.000 0.440 325 A N 1.384 124.104 122.820 -0.166 0.000 1.902 325 A HA -0.167 4.153 4.320 0.000 0.000 0.217 325 A C 2.040 179.615 177.584 -0.015 0.000 1.181 325 A CA 1.334 53.234 52.037 -0.228 0.000 0.623 325 A CB -0.369 18.000 19.000 -1.052 0.000 0.818 325 A HN 0.196 nan 8.150 nan 0.000 0.443 326 R N -0.635 119.830 120.500 -0.058 0.000 2.092 326 R HA -0.053 4.287 4.340 0.000 0.000 0.231 326 R C 2.486 178.776 176.300 -0.017 0.000 1.119 326 R CA 1.091 57.181 56.100 -0.017 0.000 0.970 326 R CB -0.454 29.842 30.300 -0.007 0.000 0.864 326 R HN 0.514 nan 8.270 nan 0.000 0.440 327 A N 1.352 124.167 122.820 -0.008 0.000 1.908 327 A HA -0.205 4.115 4.320 0.000 0.000 0.218 327 A C 2.061 179.642 177.584 -0.005 0.000 1.181 327 A CA 1.378 53.412 52.037 -0.005 0.000 0.627 327 A CB -0.338 18.663 19.000 0.003 0.000 0.818 327 A HN 0.240 nan 8.150 nan 0.000 0.445 328 R N -0.908 119.608 120.500 0.026 0.000 2.062 328 R HA 0.071 4.411 4.340 0.000 0.000 0.226 328 R C 2.556 178.807 176.300 -0.082 0.000 1.125 328 R CA 1.020 57.141 56.100 0.034 0.000 0.966 328 R CB -0.514 29.894 30.300 0.181 0.000 0.861 328 R HN 0.479 nan 8.270 nan 0.000 0.433 329 A N 1.286 124.015 122.820 -0.151 0.000 1.940 329 A HA -0.255 4.065 4.320 0.000 0.000 0.219 329 A C 2.137 179.580 177.584 -0.236 0.000 1.176 329 A CA 1.558 53.375 52.037 -0.366 0.000 0.631 329 A CB -0.413 18.377 19.000 -0.350 0.000 0.814 329 A HN 0.190 nan 8.150 nan 0.000 0.446 330 Q N -0.177 119.538 119.800 -0.141 0.000 2.224 330 Q HA -0.063 4.277 4.340 0.000 0.000 0.203 330 Q C 1.806 177.734 176.000 -0.120 0.000 0.970 330 Q CA 1.754 57.484 55.803 -0.123 0.000 0.865 330 Q CB -0.545 28.150 28.738 -0.072 0.000 0.922 330 Q HN 0.378 nan 8.270 nan 0.000 0.445 331 V N -0.341 119.511 119.914 -0.103 0.000 2.270 331 V HA -0.261 3.859 4.120 0.000 0.000 0.245 331 V C 2.114 178.135 176.094 -0.121 0.000 1.043 331 V CA 2.220 64.467 62.300 -0.088 0.000 1.014 331 V CB -0.994 30.792 31.823 -0.062 0.000 0.645 331 V HN 0.407 nan 8.190 nan 0.000 0.447 332 T N 0.433 114.896 114.554 -0.152 0.000 2.746 332 T HA -0.174 4.176 4.350 0.000 0.000 0.267 332 T C 1.898 176.467 174.700 -0.218 0.000 1.039 332 T CA 1.773 63.768 62.100 -0.176 0.000 1.142 332 T CB -0.354 68.413 68.868 -0.168 0.000 0.866 332 T HN 0.268 nan 8.240 nan 0.000 0.444 333 L N 1.429 122.497 121.223 -0.257 0.000 2.046 333 L HA 0.043 4.384 4.340 0.000 0.000 0.208 333 L C 2.594 179.251 176.870 -0.355 0.000 1.077 333 L CA 1.833 56.453 54.840 -0.367 0.000 0.747 333 L CB -1.000 40.804 42.059 -0.424 0.000 0.896 333 L HN 0.227 nan 8.230 nan 0.000 0.432 334 A N -0.713 121.980 122.820 -0.211 0.000 1.908 334 A HA -0.257 4.063 4.320 0.000 0.000 0.218 334 A C 2.356 179.909 177.584 -0.051 0.000 1.181 334 A CA 2.067 54.050 52.037 -0.090 0.000 0.627 334 A CB -0.511 18.460 19.000 -0.048 0.000 0.818 334 A HN 0.504 nan 8.150 nan 0.000 0.445 335 K N -0.591 119.749 120.400 -0.101 0.000 2.097 335 K HA -0.038 4.282 4.320 0.000 0.000 0.205 335 K C 1.877 178.407 176.600 -0.116 0.000 1.050 335 K CA 1.274 57.499 56.287 -0.104 0.000 0.938 335 K CB -0.302 32.115 32.500 -0.138 0.000 0.718 335 K HN 0.300 nan 8.250 nan 0.000 0.442 336 V N 0.577 120.389 119.914 -0.169 0.000 2.261 336 V HA -0.266 3.855 4.120 0.000 0.000 0.246 336 V C 2.044 178.168 176.094 0.051 0.000 1.047 336 V CA 1.648 63.863 62.300 -0.141 0.000 1.015 336 V CB -0.571 31.102 31.823 -0.250 0.000 0.642 336 V HN 0.232 nan 8.190 nan 0.000 0.446 337 Y N 0.644 120.910 120.300 -0.056 0.000 2.165 337 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 337 Y C 2.660 178.500 175.900 -0.100 0.000 1.155 337 Y CA 1.484 59.587 58.100 0.004 0.000 1.164 337 Y CB -0.794 37.807 38.460 0.237 0.000 0.978 337 Y HN 0.433 nan 8.280 nan 0.000 0.513 338 E N -0.249 120.003 120.200 0.087 0.000 2.077 338 E HA -0.183 4.167 4.350 0.000 0.000 0.193 338 E C 2.338 178.886 176.600 -0.086 0.000 0.989 338 E CA 1.084 57.490 56.400 0.009 0.000 0.800 338 E CB -0.098 29.605 29.700 0.005 0.000 0.746 338 E HN 0.342 nan 8.360 nan 0.000 0.452 339 A N 1.034 123.762 122.820 -0.153 0.000 1.898 339 A HA -0.126 4.194 4.320 0.000 0.000 0.216 339 A C 2.158 179.446 177.584 -0.494 0.000 1.181 339 A CA 1.129 52.999 52.037 -0.278 0.000 0.620 339 A CB -0.559 18.237 19.000 -0.339 0.000 0.819 339 A HN 0.326 nan 8.150 nan 0.000 0.442 340 I N -1.313 118.907 120.570 -0.583 0.000 2.286 340 I HA -0.107 4.063 4.170 0.000 0.000 0.248 340 I C 1.825 177.711 176.117 -0.386 0.000 1.115 340 I CA 1.408 62.355 61.300 -0.590 0.000 1.392 340 I CB -0.163 37.450 38.000 -0.645 0.000 1.065 340 I HN 0.538 nan 8.210 nan 0.000 0.418 341 G N -0.447 108.152 108.800 -0.335 0.000 2.164 341 G HA2 -0.170 3.790 3.960 0.000 0.000 0.154 341 G HA3 -0.170 3.790 3.960 0.000 0.000 0.154 341 G C 0.079 174.950 174.900 -0.049 0.000 1.014 341 G CA -0.768 44.242 45.100 -0.151 0.000 0.683 341 G HN 0.039 nan 8.290 nan 0.000 0.500 342 F N 1.002 120.930 119.950 -0.037 0.000 2.459 342 F HA 0.484 5.011 4.527 0.000 0.000 0.346 342 F C 1.371 177.157 175.800 -0.023 0.000 1.128 342 F CA -1.181 56.779 58.000 -0.067 0.000 1.268 342 F CB 0.806 39.695 39.000 -0.184 0.000 1.161 342 F HN -0.058 nan 8.300 nan 0.000 0.583 343 V N 3.416 123.444 119.914 0.190 0.000 2.540 343 V HA 0.178 4.298 4.120 0.000 0.000 0.297 343 V C 0.745 176.909 176.094 0.117 0.000 1.024 343 V CA -0.721 61.642 62.300 0.106 0.000 1.105 343 V CB -0.240 31.616 31.823 0.055 0.000 0.938 343 V HN 0.916 nan 8.190 nan 0.000 0.482 344 A N 4.633 127.516 122.820 0.106 0.000 2.507 344 A HA 0.200 4.520 4.320 0.000 0.000 0.235 344 A C 0.486 178.121 177.584 0.086 0.000 1.070 344 A CA -0.079 52.024 52.037 0.111 0.000 0.768 344 A CB -0.043 19.002 19.000 0.076 0.000 1.011 344 A HN 0.916 nan 8.150 nan 0.000 0.502 345 Q N 1.353 121.211 119.800 0.097 0.000 2.262 345 Q HA 0.270 4.610 4.340 0.000 0.000 0.298 345 Q C -1.707 174.318 176.000 0.041 0.000 1.083 345 Q CA -0.333 55.511 55.803 0.067 0.000 0.962 345 Q CB 0.143 28.921 28.738 0.068 0.000 1.104 345 Q HN 0.631 nan 8.270 nan 0.000 0.376 346 P HA 0.000 nan 4.420 nan 0.000 0.216 346 P CA 0.000 63.112 63.100 0.020 0.000 0.800 346 P CB 0.000 31.708 31.700 0.013 0.000 0.726