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 1ao0_1_C DATA FIRST_RESID 1 DATA SEQUENCE CGVFGIWGHE EAPQITYYGL HSLQHRGQEG AGIVATDGEK LTAHKGQGLI DATA SEQUENCE TEVFQNGELS KVKGKGAIGH VRYATXXXXG YENVQPLLFR SQNNGSLALA DATA SEQUENCE HNGNLVNATQ LKQQLENQGS IFQTSSDTEV LAHLIKRSGH FTLKDQIKNS DATA SEQUENCE LSMLKGAYAF LIMTETEMIV ALDPNGLRPL SIGMMGDAYV VASETCAFDV DATA SEQUENCE VGATYLREVE PGEMLIINDE GMKSERFSMN INRSICSMEY IYFSRPDSNI DATA SEQUENCE DGINVHSARK NLGKMLAQES AVEADVVTGV PDSSISAAIG YAEATGIPYE DATA SEQUENCE LGLIKNRYVG RTFIQPSQAL REQGVRMKLS AVRGVVEGKR VVMVDDSIVR DATA SEQUENCE GTTSRRIVTM LREAGATEVH VKISSPPIAH PCFYGIDTST HEELIASSHS DATA SEQUENCE VEEIRQEIGA DTLSFLSVEG LLKGIGRKYD DSNCGQCLAC FTGKYPTEIY DATA SEQUENCE QDTVLPHVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.896 174.990 -0.157 0.000 1.270 1 C CA 0.000 58.953 59.018 -0.109 0.000 1.963 1 C CB 0.000 27.692 27.740 -0.080 0.000 2.134 2 G N -0.234 108.393 108.800 -0.288 0.000 2.706 2 G HA2 0.869 4.829 3.960 -0.000 0.000 0.297 2 G HA3 0.869 4.829 3.960 -0.000 0.000 0.297 2 G C -1.350 173.453 174.900 -0.162 0.000 1.403 2 G CA -0.089 44.904 45.100 -0.180 0.000 0.954 2 G HN 1.868 nan 8.290 nan 0.000 0.500 3 V N -1.117 118.786 119.914 -0.018 0.000 2.876 3 V HA 0.916 5.036 4.120 -0.000 0.000 0.312 3 V C -1.441 174.740 176.094 0.146 0.000 1.085 3 V CA -1.294 61.059 62.300 0.089 0.000 0.945 3 V CB 1.799 33.705 31.823 0.138 0.000 1.017 3 V HN 0.940 nan 8.190 nan 0.000 0.428 4 F N 2.266 122.240 119.950 0.040 0.000 2.573 4 F HA 0.915 5.442 4.527 -0.000 0.000 0.316 4 F C 0.066 175.925 175.800 0.100 0.000 1.148 4 F CA 0.105 58.134 58.000 0.050 0.000 0.940 4 F CB 1.936 40.943 39.000 0.012 0.000 1.214 4 F HN 1.067 nan 8.300 nan 0.000 0.448 5 G N 5.843 114.411 108.800 -0.386 0.000 2.612 5 G HA2 0.687 4.646 3.960 -0.000 0.000 0.298 5 G HA3 0.687 4.646 3.960 -0.000 0.000 0.298 5 G C -2.248 172.507 174.900 -0.242 0.000 1.336 5 G CA -0.865 44.170 45.100 -0.109 0.000 0.953 5 G HN 0.891 nan 8.290 nan 0.000 0.482 6 I N 0.213 120.824 120.570 0.068 0.000 2.752 6 I HA 0.620 4.790 4.170 -0.000 0.000 0.295 6 I C -1.933 174.332 176.117 0.248 0.000 1.219 6 I CA -1.223 60.166 61.300 0.148 0.000 1.030 6 I CB 2.353 40.480 38.000 0.212 0.000 1.259 6 I HN 0.627 nan 8.210 nan 0.000 0.423 7 W N 7.652 129.044 121.300 0.154 0.000 2.600 7 W HA 0.577 5.237 4.660 -0.000 0.000 0.325 7 W C -0.016 176.617 176.519 0.191 0.000 1.034 7 W CA -0.191 57.249 57.345 0.158 0.000 1.226 7 W CB 1.808 31.346 29.460 0.131 0.000 1.379 7 W HN 0.887 nan 8.180 nan 0.000 0.466 8 G N 4.388 112.961 108.800 -0.378 0.000 2.754 8 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 8 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 8 G C -1.211 173.693 174.900 0.006 0.000 1.121 8 G CA -0.308 44.699 45.100 -0.155 0.000 0.954 8 G HN 0.852 nan 8.290 nan 0.000 0.511 9 H N -0.318 118.675 119.070 -0.129 0.000 3.128 9 H HA 0.249 4.805 4.556 -0.000 0.000 0.336 9 H C 0.990 176.285 175.328 -0.055 0.000 1.026 9 H CA -0.114 55.905 56.048 -0.047 0.000 1.376 9 H CB 1.085 30.853 29.762 0.010 0.000 1.882 9 H HN 0.284 nan 8.280 nan 0.000 0.479 10 E N 2.468 122.777 120.200 0.181 0.000 2.136 10 E HA -0.179 4.171 4.350 -0.000 0.000 0.202 10 E C 0.036 176.748 176.600 0.188 0.000 1.019 10 E CA 1.380 57.862 56.400 0.137 0.000 0.819 10 E CB 0.348 30.092 29.700 0.073 0.000 0.739 10 E HN 0.515 nan 8.360 nan 0.000 0.458 11 E N -0.513 119.913 120.200 0.377 0.000 2.511 11 E HA 0.229 4.579 4.350 -0.000 0.000 0.214 11 E C 0.876 177.411 176.600 -0.108 0.000 1.062 11 E CA 0.071 56.537 56.400 0.110 0.000 1.213 11 E CB 0.819 30.605 29.700 0.143 0.000 1.214 11 E HN 0.188 nan 8.360 nan 0.000 0.441 12 A N 2.707 125.487 122.820 -0.065 0.000 1.948 12 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 12 A C -0.209 177.351 177.584 -0.041 0.000 1.177 12 A CA 1.330 53.313 52.037 -0.091 0.000 0.636 12 A CB -1.052 17.930 19.000 -0.030 0.000 0.815 12 A HN 0.217 nan 8.150 nan 0.000 0.449 13 P HA -0.094 nan 4.420 nan 0.000 0.220 13 P C 1.068 178.302 177.300 -0.109 0.000 1.152 13 P CA 1.168 64.250 63.100 -0.030 0.000 0.812 13 P CB -0.029 31.672 31.700 0.001 0.000 0.792 14 Q N -0.238 119.493 119.800 -0.115 0.000 2.046 14 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 14 Q C 2.261 178.179 176.000 -0.137 0.000 0.975 14 Q CA 1.220 56.924 55.803 -0.165 0.000 0.836 14 Q CB -1.081 27.647 28.738 -0.017 0.000 0.896 14 Q HN 0.157 nan 8.270 nan 0.000 0.428 15 I N 0.449 120.980 120.570 -0.066 0.000 2.248 15 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 15 I C 1.836 177.814 176.117 -0.232 0.000 1.107 15 I CA 1.645 62.924 61.300 -0.034 0.000 1.373 15 I CB -1.596 36.343 38.000 -0.101 0.000 1.055 15 I HN 0.239 nan 8.210 nan 0.000 0.418 16 T N 0.226 114.667 114.554 -0.188 0.000 2.777 16 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 16 T C 1.843 176.293 174.700 -0.416 0.000 1.040 16 T CA 1.200 63.119 62.100 -0.303 0.000 1.141 16 T CB -0.529 68.368 68.868 0.047 0.000 0.868 16 T HN 0.309 nan 8.240 nan 0.000 0.444 17 Y N 1.105 121.090 120.300 -0.524 0.000 2.081 17 Y HA -0.289 4.260 4.550 -0.000 0.000 0.280 17 Y C 2.022 177.602 175.900 -0.534 0.000 1.163 17 Y CA 1.324 59.033 58.100 -0.653 0.000 1.135 17 Y CB -0.552 37.358 38.460 -0.917 0.000 0.970 17 Y HN 0.228 nan 8.280 nan 0.000 0.498 18 Y N -0.491 119.662 120.300 -0.244 0.000 2.220 18 Y HA 0.030 4.579 4.550 -0.000 0.000 0.291 18 Y C 2.740 178.429 175.900 -0.350 0.000 1.129 18 Y CA 0.968 58.911 58.100 -0.262 0.000 1.161 18 Y CB -1.218 37.164 38.460 -0.130 0.000 0.997 18 Y HN 0.162 nan 8.280 nan 0.000 0.522 19 G N -0.029 108.452 108.800 -0.532 0.000 2.440 19 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.218 19 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.218 19 G C 1.747 176.358 174.900 -0.481 0.000 1.154 19 G CA 0.983 45.584 45.100 -0.832 0.000 0.767 19 G HN 0.356 nan 8.290 nan 0.000 0.552 20 L N -0.773 120.161 121.223 -0.483 0.000 2.141 20 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 20 L C 2.639 179.344 176.870 -0.275 0.000 1.094 20 L CA 0.825 55.499 54.840 -0.276 0.000 0.763 20 L CB -0.465 41.449 42.059 -0.242 0.000 0.908 20 L HN 0.309 nan 8.230 nan 0.000 0.437 21 H N 0.042 118.887 119.070 -0.375 0.000 2.290 21 H HA -0.182 4.374 4.556 -0.000 0.000 0.298 21 H C 2.458 177.691 175.328 -0.157 0.000 1.087 21 H CA 2.090 57.948 56.048 -0.316 0.000 1.291 21 H CB 0.164 29.688 29.762 -0.396 0.000 1.369 21 H HN 0.385 nan 8.280 nan 0.000 0.492 22 S N 0.264 115.933 115.700 -0.051 0.000 2.469 22 S HA -0.086 4.384 4.470 -0.000 0.000 0.238 22 S C 1.944 176.571 174.600 0.046 0.000 0.998 22 S CA 0.972 59.173 58.200 0.001 0.000 0.957 22 S CB -0.495 62.714 63.200 0.014 0.000 0.764 22 S HN 0.388 nan 8.310 nan 0.000 0.514 23 L N 0.525 121.703 121.223 -0.074 0.000 2.667 23 L HA 0.331 4.671 4.340 -0.000 0.000 0.232 23 L C 2.319 178.960 176.870 -0.381 0.000 1.138 23 L CA -0.027 54.695 54.840 -0.197 0.000 0.921 23 L CB -0.262 41.690 42.059 -0.179 0.000 1.180 23 L HN 0.248 nan 8.230 nan 0.000 0.487 24 Q N 1.039 120.678 119.800 -0.269 0.000 2.268 24 Q HA -0.258 4.082 4.340 -0.000 0.000 0.210 24 Q C 2.197 178.053 176.000 -0.240 0.000 0.988 24 Q CA 2.041 57.669 55.803 -0.291 0.000 0.883 24 Q CB -0.147 28.349 28.738 -0.404 0.000 0.911 24 Q HN 0.676 nan 8.270 nan 0.000 0.430 25 H N -1.261 117.689 119.070 -0.200 0.000 2.491 25 H HA 0.038 4.594 4.556 -0.000 0.000 0.290 25 H C 1.282 176.500 175.328 -0.182 0.000 1.050 25 H CA 1.125 57.049 56.048 -0.206 0.000 1.309 25 H CB -0.160 29.446 29.762 -0.259 0.000 1.392 25 H HN 0.180 nan 8.280 nan 0.000 0.554 26 R N 1.390 121.522 120.500 -0.614 0.000 2.152 26 R HA 0.085 4.425 4.340 -0.000 0.000 0.232 26 R C 0.918 177.302 176.300 0.139 0.000 1.117 26 R CA 0.978 56.951 56.100 -0.211 0.000 0.981 26 R CB -0.257 29.902 30.300 -0.236 0.000 0.870 26 R HN 0.566 nan 8.270 nan 0.000 0.451 27 G N -0.639 108.161 108.800 -0.001 0.000 2.377 27 G HA2 0.265 4.224 3.960 -0.000 0.000 0.297 27 G HA3 0.265 4.224 3.960 -0.000 0.000 0.297 27 G C -1.172 173.687 174.900 -0.068 0.000 1.547 27 G CA -0.680 44.442 45.100 0.037 0.000 0.833 27 G HN -0.012 nan 8.290 nan 0.000 0.583 28 Q N -0.298 119.447 119.800 -0.092 0.000 2.110 28 Q HA 0.248 4.588 4.340 -0.000 0.000 0.232 28 Q C 0.835 176.807 176.000 -0.047 0.000 0.810 28 Q CA -0.249 55.509 55.803 -0.075 0.000 1.083 28 Q CB 1.284 29.975 28.738 -0.079 0.000 1.193 28 Q HN 0.529 nan 8.270 nan 0.000 0.471 29 E N -0.129 120.050 120.200 -0.035 0.000 2.474 29 E HA 0.297 4.647 4.350 -0.000 0.000 0.195 29 E C 0.652 177.261 176.600 0.015 0.000 1.039 29 E CA 0.476 56.869 56.400 -0.011 0.000 0.881 29 E CB 1.023 30.718 29.700 -0.009 0.000 0.970 29 E HN 0.312 nan 8.360 nan 0.000 0.486 30 G N -0.027 108.784 108.800 0.019 0.000 2.342 30 G HA2 0.589 4.549 3.960 -0.000 0.000 0.297 30 G HA3 0.589 4.549 3.960 -0.000 0.000 0.297 30 G C -1.704 173.214 174.900 0.031 0.000 1.313 30 G CA -0.093 45.018 45.100 0.020 0.000 0.830 30 G HN 0.216 nan 8.290 nan 0.000 0.506 31 A N -1.742 121.100 122.820 0.036 0.000 2.590 31 A HA 1.015 5.335 4.320 -0.000 0.000 0.294 31 A C -0.364 177.269 177.584 0.081 0.000 1.046 31 A CA 0.418 52.500 52.037 0.075 0.000 0.684 31 A CB 1.326 20.380 19.000 0.091 0.000 1.279 31 A HN 2.533 nan 8.150 nan 0.000 0.415 32 G N -0.229 108.648 108.800 0.128 0.000 2.703 32 G HA2 0.637 4.597 3.960 -0.000 0.000 0.294 32 G HA3 0.637 4.597 3.960 -0.000 0.000 0.294 32 G C -1.663 173.342 174.900 0.176 0.000 1.451 32 G CA -0.449 44.725 45.100 0.123 0.000 0.869 32 G HN 0.854 nan 8.290 nan 0.000 0.516 33 I N 0.484 121.190 120.570 0.227 0.000 2.545 33 I HA 0.547 4.717 4.170 -0.000 0.000 0.292 33 I C -0.579 175.638 176.117 0.166 0.000 1.040 33 I CA -1.163 60.250 61.300 0.189 0.000 1.068 33 I CB 2.547 40.653 38.000 0.178 0.000 1.251 33 I HN 0.218 nan 8.210 nan 0.000 0.424 34 V N 4.532 124.530 119.914 0.139 0.000 2.604 34 V HA 0.861 4.980 4.120 -0.000 0.000 0.305 34 V C -0.222 175.948 176.094 0.125 0.000 1.043 34 V CA -0.457 61.916 62.300 0.122 0.000 0.888 34 V CB 1.698 33.580 31.823 0.099 0.000 0.995 34 V HN 0.841 nan 8.190 nan 0.000 0.429 35 A N 2.599 125.485 122.820 0.109 0.000 2.454 35 A HA 0.918 5.238 4.320 -0.000 0.000 0.302 35 A C -0.543 177.087 177.584 0.077 0.000 1.079 35 A CA -0.637 51.452 52.037 0.087 0.000 0.731 35 A CB 2.308 21.348 19.000 0.066 0.000 1.299 35 A HN 0.730 nan 8.150 nan 0.000 0.413 36 T N -0.129 114.455 114.554 0.050 0.000 2.886 36 T HA 0.462 4.812 4.350 -0.000 0.000 0.292 36 T C -0.156 174.538 174.700 -0.010 0.000 1.012 36 T CA 0.015 62.149 62.100 0.057 0.000 0.982 36 T CB 1.100 70.057 68.868 0.148 0.000 1.018 36 T HN 0.704 nan 8.240 nan 0.000 0.451 37 D N 2.289 122.699 120.400 0.017 0.000 2.367 37 D HA 0.221 4.861 4.640 -0.000 0.000 0.207 37 D C 1.364 177.678 176.300 0.023 0.000 1.034 37 D CA 0.801 54.800 54.000 -0.001 0.000 0.861 37 D CB 0.259 41.068 40.800 0.014 0.000 0.943 37 D HN 0.948 nan 8.370 nan 0.000 0.515 38 G N 0.437 109.280 108.800 0.071 0.000 2.380 38 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.197 38 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.197 38 G C 1.019 175.977 174.900 0.095 0.000 1.001 38 G CA 0.127 45.293 45.100 0.111 0.000 0.668 38 G HN 0.280 nan 8.290 nan 0.000 0.483 39 E N 0.271 120.514 120.200 0.072 0.000 2.290 39 E HA 0.196 4.546 4.350 -0.000 0.000 0.195 39 E C 0.681 177.318 176.600 0.061 0.000 0.938 39 E CA 0.503 56.939 56.400 0.060 0.000 1.018 39 E CB 0.303 30.030 29.700 0.046 0.000 1.042 39 E HN 0.496 nan 8.360 nan 0.000 0.483 40 K N 1.370 121.805 120.400 0.058 0.000 2.208 40 K HA 0.549 4.869 4.320 -0.000 0.000 0.247 40 K C -0.244 176.396 176.600 0.066 0.000 0.953 40 K CA -0.515 55.806 56.287 0.056 0.000 0.837 40 K CB 2.032 34.560 32.500 0.046 0.000 1.131 40 K HN -0.071 nan 8.250 nan 0.000 0.431 41 L N 2.433 123.698 121.223 0.070 0.000 2.282 41 L HA 0.323 4.663 4.340 -0.000 0.000 0.288 41 L C -0.111 176.801 176.870 0.070 0.000 1.033 41 L CA -0.647 54.240 54.840 0.078 0.000 0.807 41 L CB 1.420 43.531 42.059 0.086 0.000 1.209 41 L HN 0.712 nan 8.230 nan 0.000 0.423 42 T N 1.524 116.122 114.554 0.073 0.000 2.934 42 T HA 0.765 5.114 4.350 -0.000 0.000 0.283 42 T C -0.113 174.646 174.700 0.098 0.000 1.005 42 T CA -0.694 61.453 62.100 0.078 0.000 1.041 42 T CB 2.222 71.135 68.868 0.075 0.000 1.042 42 T HN 0.721 nan 8.240 nan 0.000 0.505 43 A N 1.786 124.674 122.820 0.114 0.000 2.500 43 A HA 0.558 4.878 4.320 -0.000 0.000 0.291 43 A C -1.231 176.465 177.584 0.187 0.000 1.048 43 A CA -0.720 51.397 52.037 0.133 0.000 0.791 43 A CB 0.964 20.016 19.000 0.087 0.000 1.309 43 A HN 0.963 nan 8.150 nan 0.000 0.397 44 H N 2.361 121.495 119.070 0.107 0.000 2.572 44 H HA 0.757 5.313 4.556 -0.000 0.000 0.359 44 H C -0.935 174.412 175.328 0.031 0.000 1.134 44 H CA -0.339 55.717 56.048 0.013 0.000 1.187 44 H CB 1.692 31.368 29.762 -0.144 0.000 1.597 44 H HN 0.878 nan 8.280 nan 0.000 0.524 45 K N 3.028 122.947 120.400 -0.801 0.000 2.562 45 K HA 0.584 4.904 4.320 -0.000 0.000 0.267 45 K C -1.713 174.562 176.600 -0.542 0.000 0.938 45 K CA -0.802 55.175 56.287 -0.517 0.000 0.840 45 K CB 2.250 34.576 32.500 -0.291 0.000 1.390 45 K HN 0.703 nan 8.250 nan 0.000 0.428 46 G N 1.318 109.921 108.800 -0.329 0.000 2.606 46 G HA2 0.314 4.273 3.960 -0.000 0.000 0.300 46 G HA3 0.314 4.273 3.960 -0.000 0.000 0.300 46 G C -1.584 173.282 174.900 -0.057 0.000 1.360 46 G CA -0.775 44.251 45.100 -0.122 0.000 0.783 46 G HN 0.557 nan 8.290 nan 0.000 0.484 47 Q N -0.951 118.866 119.800 0.028 0.000 2.318 47 Q HA 0.535 4.875 4.340 -0.000 0.000 0.222 47 Q C 0.868 176.891 176.000 0.038 0.000 1.003 47 Q CA 0.981 56.803 55.803 0.032 0.000 0.936 47 Q CB 1.098 29.871 28.738 0.058 0.000 1.204 47 Q HN 1.715 nan 8.270 nan 0.000 0.524 48 G N -0.617 108.202 108.800 0.032 0.000 2.693 48 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.226 48 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.226 48 G C -0.664 174.256 174.900 0.033 0.000 1.354 48 G CA -0.614 44.506 45.100 0.033 0.000 0.873 48 G HN 0.496 nan 8.290 nan 0.000 0.562 49 L N 0.287 121.534 121.223 0.040 0.000 2.476 49 L HA 0.343 4.683 4.340 -0.000 0.000 0.255 49 L C 2.318 179.247 176.870 0.097 0.000 1.218 49 L CA -0.332 54.528 54.840 0.033 0.000 0.819 49 L CB 0.211 42.289 42.059 0.031 0.000 1.119 49 L HN 0.566 nan 8.230 nan 0.000 0.485 50 I N -0.540 120.074 120.570 0.074 0.000 2.361 50 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 50 I C 2.308 178.665 176.117 0.400 0.000 1.133 50 I CA 1.659 63.072 61.300 0.189 0.000 1.413 50 I CB -0.690 37.288 38.000 -0.037 0.000 1.073 50 I HN 0.920 nan 8.210 nan 0.000 0.424 51 T N -1.732 113.005 114.554 0.306 0.000 2.896 51 T HA -0.047 4.302 4.350 -0.000 0.000 0.263 51 T C 1.614 176.473 174.700 0.264 0.000 1.050 51 T CA 0.677 62.984 62.100 0.346 0.000 1.140 51 T CB -0.432 68.603 68.868 0.278 0.000 0.877 51 T HN 0.378 nan 8.240 nan 0.000 0.457 52 E N 0.885 121.199 120.200 0.191 0.000 2.267 52 E HA -0.047 4.303 4.350 -0.000 0.000 0.197 52 E C 2.023 178.712 176.600 0.148 0.000 0.998 52 E CA 0.767 57.253 56.400 0.142 0.000 0.830 52 E CB -0.190 29.571 29.700 0.102 0.000 0.751 52 E HN 0.369 nan 8.360 nan 0.000 0.491 53 V N 0.100 120.141 119.914 0.211 0.000 2.825 53 V HA -0.004 4.116 4.120 -0.000 0.000 0.246 53 V C 0.267 176.374 176.094 0.022 0.000 1.068 53 V CA 0.751 63.124 62.300 0.120 0.000 1.088 53 V CB 0.045 31.945 31.823 0.128 0.000 0.733 53 V HN 0.043 nan 8.190 nan 0.000 0.468 54 F N 0.453 120.529 119.950 0.210 0.000 2.469 54 F HA 0.656 5.183 4.527 -0.000 0.000 0.332 54 F C 0.636 176.480 175.800 0.073 0.000 1.103 54 F CA -1.102 56.990 58.000 0.153 0.000 0.979 54 F CB 1.595 40.662 39.000 0.112 0.000 1.137 54 F HN -0.154 nan 8.300 nan 0.000 0.463 55 Q N 1.601 121.489 119.800 0.148 0.000 2.506 55 Q HA -0.230 4.109 4.340 -0.000 0.000 0.268 55 Q C -0.829 175.201 176.000 0.050 0.000 1.002 55 Q CA 0.550 56.394 55.803 0.069 0.000 1.052 55 Q CB -1.828 26.957 28.738 0.078 0.000 1.383 55 Q HN 0.840 nan 8.270 nan 0.000 0.537 56 N N -0.756 117.959 118.700 0.025 0.000 2.577 56 N HA 0.389 5.129 4.740 -0.000 0.000 0.285 56 N C -0.229 175.246 175.510 -0.058 0.000 1.658 56 N CA 0.585 53.639 53.050 0.007 0.000 0.865 56 N CB 1.594 40.113 38.487 0.052 0.000 1.419 56 N HN 0.324 nan 8.380 nan 0.000 0.495 57 G N 1.125 109.824 108.800 -0.169 0.000 3.162 57 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.599 57 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.599 57 G C -1.139 173.510 174.900 -0.419 0.000 1.335 57 G CA -0.840 43.971 45.100 -0.480 0.000 1.091 57 G HN -0.053 nan 8.290 nan 0.000 0.570 58 E N 1.420 121.429 120.200 -0.318 0.000 2.313 58 E HA 0.254 4.603 4.350 -0.000 0.000 0.276 58 E C 1.363 177.979 176.600 0.026 0.000 1.031 58 E CA -0.764 55.572 56.400 -0.106 0.000 0.857 58 E CB 1.973 31.625 29.700 -0.078 0.000 1.040 58 E HN 0.554 nan 8.360 nan 0.000 0.408 59 L N 3.077 124.415 121.223 0.192 0.000 2.217 59 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 59 L C 2.016 178.940 176.870 0.089 0.000 1.107 59 L CA 1.452 56.457 54.840 0.274 0.000 0.783 59 L CB -0.297 41.777 42.059 0.025 0.000 0.919 59 L HN 0.441 nan 8.230 nan 0.000 0.442 60 S N -0.705 115.012 115.700 0.029 0.000 2.382 60 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 60 S C 2.022 176.635 174.600 0.020 0.000 1.027 60 S CA 1.140 59.345 58.200 0.009 0.000 0.991 60 S CB -0.197 62.999 63.200 -0.006 0.000 0.823 60 S HN 0.469 nan 8.310 nan 0.000 0.469 61 K N 0.801 121.212 120.400 0.018 0.000 2.063 61 K HA -0.027 4.293 4.320 -0.000 0.000 0.208 61 K C 0.729 177.360 176.600 0.052 0.000 1.048 61 K CA 0.707 57.005 56.287 0.018 0.000 0.928 61 K CB -0.848 31.643 32.500 -0.014 0.000 0.713 61 K HN 0.288 nan 8.250 nan 0.000 0.442 62 V N 2.772 122.744 119.914 0.096 0.000 2.427 62 V HA 0.131 4.251 4.120 -0.000 0.000 0.268 62 V C 0.183 176.321 176.094 0.073 0.000 1.046 62 V CA -0.188 62.180 62.300 0.115 0.000 0.970 62 V CB 0.575 32.519 31.823 0.202 0.000 1.001 62 V HN 0.157 nan 8.190 nan 0.000 0.476 63 K N 3.019 123.452 120.400 0.055 0.000 2.477 63 K HA 0.824 5.144 4.320 -0.000 0.000 0.255 63 K C -0.165 176.450 176.600 0.025 0.000 0.952 63 K CA -0.081 56.226 56.287 0.033 0.000 0.826 63 K CB 2.505 35.020 32.500 0.027 0.000 1.331 63 K HN 0.862 nan 8.250 nan 0.000 0.437 64 G N 1.216 110.020 108.800 0.007 0.000 2.323 64 G HA2 0.107 4.067 3.960 -0.000 0.000 0.291 64 G HA3 0.107 4.067 3.960 -0.000 0.000 0.291 64 G C -1.124 173.740 174.900 -0.060 0.000 1.278 64 G CA -0.313 44.773 45.100 -0.023 0.000 0.860 64 G HN 0.588 nan 8.290 nan 0.000 0.504 65 K N -1.404 118.902 120.400 -0.157 0.000 2.481 65 K HA 0.542 4.862 4.320 -0.000 0.000 0.210 65 K C 0.714 177.033 176.600 -0.468 0.000 1.161 65 K CA 0.451 56.592 56.287 -0.243 0.000 1.023 65 K CB 1.634 33.963 32.500 -0.285 0.000 0.971 65 K HN 1.045 nan 8.250 nan 0.000 0.577 66 G N 0.336 108.859 108.800 -0.462 0.000 2.620 66 G HA2 0.742 4.702 3.960 -0.000 0.000 0.301 66 G HA3 0.742 4.702 3.960 -0.000 0.000 0.301 66 G C -1.692 173.187 174.900 -0.035 0.000 1.347 66 G CA -0.668 44.198 45.100 -0.390 0.000 0.971 66 G HN 0.275 nan 8.290 nan 0.000 0.488 67 A N 0.413 123.296 122.820 0.105 0.000 2.606 67 A HA 0.842 5.162 4.320 -0.000 0.000 0.293 67 A C -0.973 176.738 177.584 0.211 0.000 1.082 67 A CA -0.593 51.537 52.037 0.155 0.000 0.685 67 A CB 1.352 20.427 19.000 0.125 0.000 1.284 67 A HN 1.818 nan 8.150 nan 0.000 0.408 68 I N -1.474 119.217 120.570 0.203 0.000 2.730 68 I HA 0.970 5.140 4.170 -0.000 0.000 0.298 68 I C 0.010 176.252 176.117 0.208 0.000 1.089 68 I CA -0.766 60.660 61.300 0.211 0.000 1.041 68 I CB 2.465 40.578 38.000 0.188 0.000 1.235 68 I HN 0.965 nan 8.210 nan 0.000 0.423 69 G N 2.518 111.459 108.800 0.235 0.000 2.690 69 G HA2 0.529 4.489 3.960 -0.000 0.000 0.293 69 G HA3 0.529 4.489 3.960 -0.000 0.000 0.293 69 G C -2.245 172.794 174.900 0.231 0.000 1.399 69 G CA -0.490 44.735 45.100 0.207 0.000 0.890 69 G HN 0.933 nan 8.290 nan 0.000 0.485 70 H N -0.075 119.040 119.070 0.075 0.000 2.894 70 H HA 0.607 5.163 4.556 -0.000 0.000 0.367 70 H C -1.710 173.629 175.328 0.019 0.000 1.144 70 H CA -0.485 55.594 56.048 0.052 0.000 1.180 70 H CB 2.479 32.270 29.762 0.049 0.000 1.758 70 H HN 0.340 nan 8.280 nan 0.000 0.541 71 V N 5.888 125.484 119.914 -0.530 0.000 2.409 71 V HA 0.322 4.442 4.120 -0.000 0.000 0.291 71 V C 0.244 176.062 176.094 -0.460 0.000 1.020 71 V CA -0.737 61.359 62.300 -0.339 0.000 0.848 71 V CB 1.496 33.171 31.823 -0.248 0.000 0.990 71 V HN 0.659 nan 8.190 nan 0.000 0.430 72 R N 4.014 124.443 120.500 -0.118 0.000 2.346 72 R HA 0.443 4.783 4.340 -0.000 0.000 0.311 72 R C -1.249 175.124 176.300 0.121 0.000 0.983 72 R CA -0.467 55.690 56.100 0.096 0.000 0.880 72 R CB 1.003 31.465 30.300 0.269 0.000 1.100 72 R HN 0.660 nan 8.270 nan 0.000 0.453 73 Y N 3.293 123.605 120.300 0.020 0.000 2.307 73 Y HA 0.570 5.119 4.550 -0.000 0.000 0.324 73 Y C -0.951 174.984 175.900 0.058 0.000 1.238 73 Y CA -0.127 58.001 58.100 0.047 0.000 1.280 73 Y CB 1.547 40.054 38.460 0.079 0.000 1.248 73 Y HN 0.810 nan 8.280 nan 0.000 0.508 74 A N 2.829 125.746 122.820 0.163 0.000 2.604 74 A HA 0.609 4.928 4.320 -0.000 0.000 0.295 74 A C -0.596 177.045 177.584 0.096 0.000 1.067 74 A CA -0.344 51.822 52.037 0.215 0.000 0.683 74 A CB 0.572 19.638 19.000 0.109 0.000 1.281 74 A HN 0.838 nan 8.150 nan 0.000 0.407 81 Y N 1.354 121.660 120.300 0.010 0.000 2.207 81 Y HA -0.222 4.328 4.550 -0.000 0.000 0.287 81 Y C 2.736 178.634 175.900 -0.003 0.000 1.156 81 Y CA 2.692 60.793 58.100 0.001 0.000 1.182 81 Y CB 0.299 38.757 38.460 -0.004 0.000 0.979 81 Y HN 0.665 nan 8.280 nan 0.000 0.521 82 E N -0.339 120.014 120.200 0.255 0.000 2.273 82 E HA -0.259 4.091 4.350 -0.000 0.000 0.198 82 E C 0.876 177.485 176.600 0.016 0.000 1.002 82 E CA 1.650 58.142 56.400 0.153 0.000 0.828 82 E CB -0.641 29.139 29.700 0.134 0.000 0.747 82 E HN 0.591 nan 8.360 nan 0.000 0.491 83 N N 0.692 119.388 118.700 -0.007 0.000 2.299 83 N HA 0.063 4.803 4.740 -0.000 0.000 0.187 83 N C -0.011 175.452 175.510 -0.078 0.000 1.099 83 N CA 0.083 53.120 53.050 -0.022 0.000 0.867 83 N CB 0.930 39.429 38.487 0.020 0.000 0.974 83 N HN -0.012 nan 8.380 nan 0.000 0.477 84 V N 2.510 122.329 119.914 -0.159 0.000 2.521 84 V HA 0.042 4.162 4.120 -0.000 0.000 0.286 84 V C 0.486 176.454 176.094 -0.209 0.000 1.034 84 V CA 0.104 62.298 62.300 -0.176 0.000 1.045 84 V CB 0.912 32.557 31.823 -0.297 0.000 0.974 84 V HN 0.135 nan 8.190 nan 0.000 0.480 85 Q N 5.708 125.413 119.800 -0.160 0.000 2.240 85 Q HA 0.450 4.790 4.340 -0.000 0.000 0.260 85 Q C -2.507 173.467 176.000 -0.043 0.000 1.018 85 Q CA -1.986 53.687 55.803 -0.216 0.000 0.898 85 Q CB 1.206 29.613 28.738 -0.552 0.000 1.301 85 Q HN 0.451 nan 8.270 nan 0.000 0.469 86 P HA -0.019 nan 4.420 nan 0.000 0.269 86 P C -0.932 176.299 177.300 -0.115 0.000 1.215 86 P CA 0.239 63.315 63.100 -0.040 0.000 0.780 86 P CB 0.432 32.157 31.700 0.042 0.000 0.898 87 L N 2.301 123.448 121.223 -0.126 0.000 2.305 87 L HA 0.364 4.703 4.340 -0.000 0.000 0.281 87 L C 0.182 176.849 176.870 -0.339 0.000 1.085 87 L CA -0.623 54.057 54.840 -0.267 0.000 0.813 87 L CB 0.431 42.359 42.059 -0.218 0.000 1.157 87 L HN 0.262 nan 8.230 nan 0.000 0.436 88 L N 4.015 124.948 121.223 -0.484 0.000 2.346 88 L HA 0.647 4.987 4.340 -0.000 0.000 0.276 88 L C -1.280 175.245 176.870 -0.574 0.000 1.006 88 L CA 0.043 54.684 54.840 -0.332 0.000 0.817 88 L CB 1.502 43.484 42.059 -0.128 0.000 1.272 88 L HN 0.202 nan 8.230 nan 0.000 0.421 89 F N 3.827 123.796 119.950 0.030 0.000 2.547 89 F HA 0.676 5.203 4.527 -0.000 0.000 0.316 89 F C 0.152 175.964 175.800 0.021 0.000 1.121 89 F CA -0.615 57.400 58.000 0.024 0.000 0.911 89 F CB 1.857 40.866 39.000 0.015 0.000 1.179 89 F HN 0.343 nan 8.300 nan 0.000 0.443 90 R N 0.877 121.508 120.500 0.218 0.000 2.873 90 R HA 0.868 5.207 4.340 -0.000 0.000 0.264 90 R C -0.834 175.525 176.300 0.098 0.000 1.026 90 R CA -1.055 55.121 56.100 0.126 0.000 1.002 90 R CB 2.303 32.654 30.300 0.085 0.000 1.174 90 R HN 0.739 nan 8.270 nan 0.000 0.488 91 S N -0.492 115.244 115.700 0.060 0.000 2.579 91 S HA 0.128 4.598 4.470 -0.000 0.000 0.272 91 S C 0.356 174.970 174.600 0.023 0.000 1.141 91 S CA -0.861 57.359 58.200 0.033 0.000 0.843 91 S CB 2.094 65.302 63.200 0.014 0.000 1.122 91 S HN 0.501 nan 8.310 nan 0.000 0.468 92 Q N 1.876 121.685 119.800 0.013 0.000 2.084 92 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 92 Q C 0.737 176.742 176.000 0.010 0.000 0.978 92 Q CA 1.794 57.603 55.803 0.011 0.000 0.844 92 Q CB -0.476 28.265 28.738 0.005 0.000 0.898 92 Q HN 0.815 nan 8.270 nan 0.000 0.426 93 N N -0.575 118.127 118.700 0.004 0.000 2.239 93 N HA 0.058 4.798 4.740 -0.000 0.000 0.208 93 N C 0.390 175.899 175.510 -0.003 0.000 1.200 93 N CA 0.074 53.125 53.050 0.002 0.000 0.895 93 N CB 0.405 38.891 38.487 -0.001 0.000 1.085 93 N HN 0.230 nan 8.380 nan 0.000 0.500 94 N N 0.969 119.665 118.700 -0.007 0.000 2.200 94 N HA 0.168 4.908 4.740 -0.000 0.000 0.224 94 N C 1.071 176.575 175.510 -0.009 0.000 1.179 94 N CA 0.386 53.424 53.050 -0.020 0.000 0.877 94 N CB 1.892 40.358 38.487 -0.036 0.000 1.072 94 N HN 0.174 nan 8.380 nan 0.000 0.519 95 G N 1.122 109.928 108.800 0.009 0.000 2.601 95 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.261 95 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.261 95 G C -0.580 174.343 174.900 0.039 0.000 1.289 95 G CA -0.107 45.008 45.100 0.025 0.000 0.920 95 G HN 0.292 nan 8.290 nan 0.000 0.571 96 S N -1.106 114.626 115.700 0.053 0.000 2.607 96 S HA 0.769 5.239 4.470 -0.000 0.000 0.303 96 S C -0.749 173.903 174.600 0.087 0.000 1.086 96 S CA -0.287 57.962 58.200 0.082 0.000 0.995 96 S CB 1.973 65.224 63.200 0.086 0.000 1.084 96 S HN 1.318 nan 8.310 nan 0.000 0.507 97 L N 1.839 123.143 121.223 0.136 0.000 2.476 97 L HA 0.783 5.123 4.340 -0.000 0.000 0.269 97 L C -0.967 176.022 176.870 0.199 0.000 0.965 97 L CA -0.115 54.810 54.840 0.143 0.000 0.845 97 L CB 1.282 43.413 42.059 0.120 0.000 1.259 97 L HN 0.802 nan 8.230 nan 0.000 0.403 98 A N 5.604 128.504 122.820 0.134 0.000 2.337 98 A HA 0.947 5.267 4.320 -0.000 0.000 0.329 98 A C -1.484 176.169 177.584 0.116 0.000 1.146 98 A CA -0.478 51.624 52.037 0.108 0.000 0.800 98 A CB 1.089 20.140 19.000 0.084 0.000 1.220 98 A HN 0.657 nan 8.150 nan 0.000 0.472 99 L N 0.907 122.199 121.223 0.115 0.000 2.445 99 L HA 0.832 5.172 4.340 -0.000 0.000 0.262 99 L C -0.103 176.853 176.870 0.145 0.000 0.974 99 L CA -0.512 54.410 54.840 0.136 0.000 0.822 99 L CB 2.390 44.527 42.059 0.131 0.000 1.339 99 L HN 0.864 nan 8.230 nan 0.000 0.409 100 A N 0.807 123.763 122.820 0.226 0.000 2.455 100 A HA 0.667 4.987 4.320 -0.000 0.000 0.300 100 A C -1.817 175.983 177.584 0.361 0.000 1.040 100 A CA -0.428 51.729 52.037 0.199 0.000 0.697 100 A CB 1.509 20.630 19.000 0.201 0.000 1.265 100 A HN 0.868 nan 8.150 nan 0.000 0.407 101 H N 2.161 121.302 119.070 0.120 0.000 2.572 101 H HA 0.573 5.129 4.556 -0.000 0.000 0.359 101 H C -1.268 174.078 175.328 0.029 0.000 1.134 101 H CA -0.585 55.443 56.048 -0.035 0.000 1.187 101 H CB 1.525 31.274 29.762 -0.022 0.000 1.597 101 H HN 0.790 nan 8.280 nan 0.000 0.524 102 N N 3.617 122.094 118.700 -0.371 0.000 2.461 102 N HA 0.456 5.196 4.740 -0.000 0.000 0.284 102 N C -0.810 174.337 175.510 -0.606 0.000 1.049 102 N CA 0.175 52.976 53.050 -0.415 0.000 0.889 102 N CB 1.900 40.297 38.487 -0.150 0.000 1.365 102 N HN 0.993 nan 8.380 nan 0.000 0.499 103 G N 2.211 110.613 108.800 -0.664 0.000 2.291 103 G HA2 0.018 3.978 3.960 -0.000 0.000 0.249 103 G HA3 0.018 3.978 3.960 -0.000 0.000 0.249 103 G C -1.949 172.861 174.900 -0.150 0.000 1.340 103 G CA -0.845 44.078 45.100 -0.294 0.000 1.017 103 G HN 0.738 nan 8.290 nan 0.000 0.470 104 N N -1.033 117.786 118.700 0.197 0.000 2.431 104 N HA 0.535 5.275 4.740 -0.000 0.000 0.275 104 N C -1.131 174.573 175.510 0.323 0.000 1.091 104 N CA -0.662 52.551 53.050 0.271 0.000 0.922 104 N CB 1.565 40.129 38.487 0.129 0.000 1.666 104 N HN 0.595 nan 8.380 nan 0.000 0.484 105 L N 3.395 124.781 121.223 0.272 0.000 2.268 105 L HA 0.371 4.711 4.340 -0.000 0.000 0.289 105 L C 1.171 178.131 176.870 0.149 0.000 1.064 105 L CA -0.575 54.389 54.840 0.207 0.000 0.824 105 L CB 1.340 43.468 42.059 0.115 0.000 1.202 105 L HN 0.496 nan 8.230 nan 0.000 0.433 106 V N 3.848 123.859 119.914 0.162 0.000 3.305 106 V HA -0.122 3.998 4.120 -0.000 0.000 0.269 106 V C 1.503 177.690 176.094 0.154 0.000 1.157 106 V CA 1.583 63.931 62.300 0.079 0.000 1.157 106 V CB -0.511 31.308 31.823 -0.008 0.000 0.772 106 V HN 1.033 nan 8.190 nan 0.000 0.498 107 N N -0.507 118.303 118.700 0.185 0.000 2.177 107 N HA 0.218 4.957 4.740 -0.000 0.000 0.218 107 N C 1.299 176.821 175.510 0.020 0.000 1.182 107 N CA 0.639 53.769 53.050 0.133 0.000 0.882 107 N CB 0.324 38.874 38.487 0.104 0.000 1.052 107 N HN 0.231 nan 8.380 nan 0.000 0.519 108 A N 1.092 123.922 122.820 0.017 0.000 1.917 108 A HA -0.193 4.126 4.320 -0.000 0.000 0.219 108 A C 2.114 179.644 177.584 -0.089 0.000 1.182 108 A CA 2.376 54.389 52.037 -0.040 0.000 0.633 108 A CB -1.394 17.586 19.000 -0.033 0.000 0.819 108 A HN 0.389 nan 8.150 nan 0.000 0.448 109 T N -0.231 114.281 114.554 -0.070 0.000 2.607 109 T HA -0.260 4.089 4.350 -0.000 0.000 0.267 109 T C 2.026 176.677 174.700 -0.083 0.000 1.049 109 T CA 1.733 63.782 62.100 -0.084 0.000 1.162 109 T CB -0.403 68.431 68.868 -0.058 0.000 0.863 109 T HN 0.622 nan 8.240 nan 0.000 0.424 110 Q N 0.267 120.022 119.800 -0.075 0.000 2.012 110 Q HA -0.174 4.166 4.340 -0.000 0.000 0.211 110 Q C 2.405 178.365 176.000 -0.066 0.000 1.009 110 Q CA 1.797 57.548 55.803 -0.086 0.000 0.866 110 Q CB -0.506 28.151 28.738 -0.134 0.000 0.945 110 Q HN 0.403 nan 8.270 nan 0.000 0.414 111 L N 0.535 121.721 121.223 -0.062 0.000 2.131 111 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 111 L C 2.283 179.154 176.870 0.000 0.000 1.092 111 L CA 1.497 56.319 54.840 -0.029 0.000 0.759 111 L CB -0.327 41.718 42.059 -0.024 0.000 0.903 111 L HN 0.103 nan 8.230 nan 0.000 0.435 112 K N -0.548 119.797 120.400 -0.091 0.000 2.026 112 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 112 K C 2.214 178.833 176.600 0.032 0.000 1.048 112 K CA 1.560 57.741 56.287 -0.177 0.000 0.929 112 K CB -0.176 32.047 32.500 -0.461 0.000 0.713 112 K HN 0.396 nan 8.250 nan 0.000 0.439 113 Q N 0.639 120.434 119.800 -0.009 0.000 2.061 113 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 113 Q C 2.208 178.237 176.000 0.048 0.000 0.984 113 Q CA 1.638 57.456 55.803 0.025 0.000 0.846 113 Q CB -0.105 28.629 28.738 -0.007 0.000 0.902 113 Q HN 0.368 nan 8.270 nan 0.000 0.421 114 Q N 0.409 120.228 119.800 0.032 0.000 2.061 114 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 114 Q C 2.125 178.163 176.000 0.063 0.000 0.984 114 Q CA 1.202 57.023 55.803 0.031 0.000 0.846 114 Q CB -0.183 28.560 28.738 0.009 0.000 0.902 114 Q HN 0.363 nan 8.270 nan 0.000 0.421 115 L N 0.362 121.663 121.223 0.130 0.000 2.201 115 L HA -0.154 4.185 4.340 -0.000 0.000 0.212 115 L C 2.162 179.124 176.870 0.154 0.000 1.105 115 L CA 0.927 55.866 54.840 0.164 0.000 0.775 115 L CB -0.112 42.152 42.059 0.343 0.000 0.913 115 L HN 0.241 nan 8.230 nan 0.000 0.440 116 E N -0.304 120.030 120.200 0.224 0.000 2.112 116 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 116 E C 1.747 178.390 176.600 0.072 0.000 0.979 116 E CA 0.577 57.081 56.400 0.175 0.000 0.814 116 E CB 0.135 29.962 29.700 0.210 0.000 0.762 116 E HN 0.437 nan 8.360 nan 0.000 0.460 117 N N 0.933 119.666 118.700 0.055 0.000 2.309 117 N HA -0.134 4.605 4.740 -0.000 0.000 0.182 117 N C 1.260 176.773 175.510 0.004 0.000 1.018 117 N CA 0.903 53.966 53.050 0.022 0.000 0.876 117 N CB -0.011 38.485 38.487 0.015 0.000 0.972 117 N HN 0.279 nan 8.380 nan 0.000 0.434 118 Q N -0.756 119.044 119.800 0.000 0.000 2.444 118 Q HA 0.215 4.555 4.340 -0.000 0.000 0.206 118 Q C 0.540 176.510 176.000 -0.051 0.000 0.948 118 Q CA 0.466 56.253 55.803 -0.027 0.000 0.946 118 Q CB 0.493 29.211 28.738 -0.033 0.000 1.027 118 Q HN 0.386 nan 8.270 nan 0.000 0.513 119 G N 0.517 109.290 108.800 -0.045 0.000 2.138 119 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.193 119 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.193 119 G C -0.085 174.735 174.900 -0.133 0.000 0.998 119 G CA -0.189 44.869 45.100 -0.069 0.000 0.668 119 G HN 0.195 nan 8.290 nan 0.000 0.516 120 S N 0.347 115.946 115.700 -0.168 0.000 2.545 120 S HA 0.620 5.090 4.470 -0.000 0.000 0.275 120 S C 0.790 175.249 174.600 -0.234 0.000 1.299 120 S CA -0.275 57.708 58.200 -0.361 0.000 1.048 120 S CB 0.752 63.633 63.200 -0.533 0.000 0.938 120 S HN 0.335 nan 8.310 nan 0.000 0.496 121 I N 3.575 123.999 120.570 -0.243 0.000 2.353 121 I HA 0.324 4.494 4.170 -0.000 0.000 0.293 121 I C -0.921 175.143 176.117 -0.090 0.000 0.992 121 I CA -0.319 60.937 61.300 -0.074 0.000 1.268 121 I CB 0.843 38.828 38.000 -0.025 0.000 1.387 121 I HN 0.467 nan 8.210 nan 0.000 0.478 122 F N 4.542 124.581 119.950 0.147 0.000 2.427 122 F HA 0.327 4.853 4.527 -0.000 0.000 0.346 122 F C 1.225 177.069 175.800 0.074 0.000 1.120 122 F CA -0.286 57.773 58.000 0.099 0.000 1.033 122 F CB 1.423 40.446 39.000 0.039 0.000 1.126 122 F HN 0.450 nan 8.300 nan 0.000 0.462 123 Q N 0.615 120.565 119.800 0.250 0.000 2.378 123 Q HA 0.102 4.442 4.340 -0.000 0.000 0.229 123 Q C 0.785 176.875 176.000 0.150 0.000 0.882 123 Q CA 0.298 56.205 55.803 0.173 0.000 0.936 123 Q CB 0.913 29.744 28.738 0.156 0.000 1.092 123 Q HN 0.765 nan 8.270 nan 0.000 0.535 124 T N -3.247 111.406 114.554 0.164 0.000 2.919 124 T HA 0.353 4.703 4.350 -0.000 0.000 0.282 124 T C 0.582 175.337 174.700 0.091 0.000 1.020 124 T CA -0.620 61.547 62.100 0.112 0.000 0.994 124 T CB 1.799 70.723 68.868 0.093 0.000 1.180 124 T HN -0.183 nan 8.240 nan 0.000 0.566 125 S N 0.112 115.845 115.700 0.054 0.000 2.539 125 S HA 0.304 4.774 4.470 -0.000 0.000 0.221 125 S C 0.769 175.375 174.600 0.010 0.000 0.987 125 S CA -0.194 58.017 58.200 0.019 0.000 0.929 125 S CB -0.582 62.632 63.200 0.023 0.000 0.832 125 S HN 0.959 nan 8.310 nan 0.000 0.492 126 S N 0.738 116.460 115.700 0.036 0.000 2.584 126 S HA 0.285 4.755 4.470 -0.000 0.000 0.273 126 S C 0.490 175.122 174.600 0.053 0.000 1.311 126 S CA -0.542 57.693 58.200 0.058 0.000 1.034 126 S CB 0.856 64.096 63.200 0.067 0.000 0.939 126 S HN 0.117 nan 8.310 nan 0.000 0.513 127 D N 2.317 122.778 120.400 0.101 0.000 2.144 127 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 127 D C 1.829 178.181 176.300 0.087 0.000 0.984 127 D CA 1.590 55.639 54.000 0.081 0.000 0.834 127 D CB -0.905 39.979 40.800 0.139 0.000 0.955 127 D HN 0.732 nan 8.370 nan 0.000 0.465 128 T N 0.599 115.258 114.554 0.175 0.000 2.778 128 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 128 T C 1.735 176.495 174.700 0.101 0.000 1.050 128 T CA 1.226 63.445 62.100 0.198 0.000 1.137 128 T CB -0.065 68.929 68.868 0.209 0.000 0.860 128 T HN 0.303 nan 8.240 nan 0.000 0.468 129 E N 0.197 120.459 120.200 0.104 0.000 2.107 129 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 129 E C 2.275 178.861 176.600 -0.023 0.000 0.982 129 E CA 0.579 57.031 56.400 0.086 0.000 0.809 129 E CB 0.022 29.808 29.700 0.143 0.000 0.756 129 E HN 0.267 nan 8.360 nan 0.000 0.459 130 V N 1.681 121.629 119.914 0.057 0.000 2.282 130 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 130 V C 2.503 178.587 176.094 -0.017 0.000 1.057 130 V CA 1.717 64.069 62.300 0.087 0.000 1.032 130 V CB -0.578 31.238 31.823 -0.013 0.000 0.645 130 V HN 0.336 nan 8.190 nan 0.000 0.447 131 L N 0.916 122.057 121.223 -0.136 0.000 2.042 131 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 131 L C 2.427 179.165 176.870 -0.220 0.000 1.076 131 L CA 2.441 57.108 54.840 -0.289 0.000 0.749 131 L CB -0.971 40.721 42.059 -0.612 0.000 0.893 131 L HN 0.233 nan 8.230 nan 0.000 0.432 132 A N -1.566 121.154 122.820 -0.166 0.000 1.933 132 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 132 A C 2.208 179.709 177.584 -0.138 0.000 1.175 132 A CA 1.899 53.809 52.037 -0.211 0.000 0.628 132 A CB -1.022 17.768 19.000 -0.350 0.000 0.814 132 A HN 0.738 nan 8.150 nan 0.000 0.444 133 H N -0.628 118.305 119.070 -0.229 0.000 2.363 133 H HA 0.025 4.581 4.556 -0.000 0.000 0.301 133 H C 2.023 177.254 175.328 -0.162 0.000 1.074 133 H CA 1.058 56.971 56.048 -0.225 0.000 1.354 133 H CB -0.075 29.570 29.762 -0.195 0.000 1.397 133 H HN 0.372 nan 8.280 nan 0.000 0.516 134 L N 0.493 121.719 121.223 0.004 0.000 2.042 134 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 134 L C 2.398 179.208 176.870 -0.100 0.000 1.076 134 L CA 1.096 55.901 54.840 -0.057 0.000 0.749 134 L CB -0.432 41.572 42.059 -0.091 0.000 0.893 134 L HN 0.285 nan 8.230 nan 0.000 0.432 135 I N -0.018 120.469 120.570 -0.139 0.000 2.163 135 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 135 I C 2.722 178.762 176.117 -0.127 0.000 1.085 135 I CA 1.268 62.477 61.300 -0.151 0.000 1.347 135 I CB -0.214 37.676 38.000 -0.182 0.000 1.044 135 I HN 0.198 nan 8.210 nan 0.000 0.408 136 K N 1.846 122.160 120.400 -0.144 0.000 1.984 136 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 136 K C 1.235 177.762 176.600 -0.121 0.000 1.046 136 K CA 1.465 57.662 56.287 -0.151 0.000 0.934 136 K CB -0.167 32.207 32.500 -0.211 0.000 0.717 136 K HN 0.120 nan 8.250 nan 0.000 0.438 137 R N 0.844 121.268 120.500 -0.127 0.000 4.902 137 R HA 0.121 4.461 4.340 -0.000 0.000 0.201 137 R C -0.365 175.903 176.300 -0.054 0.000 2.020 137 R CA -0.069 55.973 56.100 -0.097 0.000 1.674 137 R CB -0.231 30.001 30.300 -0.112 0.000 1.349 137 R HN 0.046 nan 8.270 nan 0.000 0.813 138 S N -1.432 114.248 115.700 -0.033 0.000 2.542 138 S HA 0.457 4.927 4.470 -0.000 0.000 0.293 138 S C 1.169 175.801 174.600 0.054 0.000 1.089 138 S CA -0.700 57.515 58.200 0.025 0.000 0.961 138 S CB 1.785 64.998 63.200 0.023 0.000 1.062 138 S HN 0.321 nan 8.310 nan 0.000 0.483 139 G N 1.656 110.505 108.800 0.083 0.000 2.403 139 G HA2 0.052 4.012 3.960 -0.000 0.000 0.216 139 G HA3 0.052 4.012 3.960 -0.000 0.000 0.216 139 G C 0.256 175.180 174.900 0.040 0.000 1.154 139 G CA 0.542 45.644 45.100 0.004 0.000 0.784 139 G HN 0.809 nan 8.290 nan 0.000 0.538 140 H N -1.329 117.744 119.070 0.004 0.000 2.836 140 H HA 0.215 4.771 4.556 -0.000 0.000 0.368 140 H C 0.848 176.219 175.328 0.072 0.000 1.164 140 H CA -0.535 55.537 56.048 0.040 0.000 1.425 140 H CB 0.474 30.247 29.762 0.019 0.000 1.414 140 H HN 0.015 nan 8.280 nan 0.000 0.614 141 F N 0.888 120.899 119.950 0.102 0.000 2.084 141 F HA -0.101 4.426 4.527 -0.000 0.000 0.296 141 F C 1.083 176.900 175.800 0.027 0.000 1.111 141 F CA 1.341 59.364 58.000 0.038 0.000 1.224 141 F CB -0.260 38.753 39.000 0.021 0.000 0.991 141 F HN 0.610 nan 8.300 nan 0.000 0.471 142 T N -1.111 113.375 114.554 -0.113 0.000 2.934 142 T HA 0.316 4.665 4.350 -0.000 0.000 0.283 142 T C 0.938 175.545 174.700 -0.156 0.000 1.005 142 T CA -0.400 61.559 62.100 -0.234 0.000 1.041 142 T CB 1.565 70.363 68.868 -0.117 0.000 1.042 142 T HN 0.189 nan 8.240 nan 0.000 0.505 143 L N 1.370 122.487 121.223 -0.177 0.000 2.017 143 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 143 L C 2.659 179.438 176.870 -0.152 0.000 1.073 143 L CA 1.945 56.693 54.840 -0.154 0.000 0.745 143 L CB -1.109 40.864 42.059 -0.144 0.000 0.894 143 L HN 0.956 nan 8.230 nan 0.000 0.432 144 K N -0.732 119.588 120.400 -0.134 0.000 2.059 144 K HA -0.263 4.057 4.320 -0.000 0.000 0.212 144 K C 1.701 178.213 176.600 -0.147 0.000 1.050 144 K CA 2.200 58.413 56.287 -0.123 0.000 0.927 144 K CB -0.286 32.160 32.500 -0.090 0.000 0.714 144 K HN 0.461 nan 8.250 nan 0.000 0.447 145 D N 0.245 120.554 120.400 -0.153 0.000 2.137 145 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 145 D C 2.115 178.143 176.300 -0.453 0.000 0.970 145 D CA 0.947 54.794 54.000 -0.254 0.000 0.837 145 D CB -0.075 40.643 40.800 -0.137 0.000 0.981 145 D HN 0.381 nan 8.370 nan 0.000 0.475 146 Q N 0.334 119.953 119.800 -0.301 0.000 2.096 146 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 146 Q C 2.391 178.236 176.000 -0.259 0.000 0.982 146 Q CA 0.961 56.614 55.803 -0.249 0.000 0.850 146 Q CB 0.008 28.662 28.738 -0.141 0.000 0.901 146 Q HN 0.329 nan 8.270 nan 0.000 0.422 147 I N 0.554 120.974 120.570 -0.251 0.000 2.163 147 I HA -0.300 3.870 4.170 -0.000 0.000 0.240 147 I C 2.146 178.077 176.117 -0.310 0.000 1.081 147 I CA 1.258 62.390 61.300 -0.281 0.000 1.353 147 I CB -0.214 37.632 38.000 -0.257 0.000 1.054 147 I HN 0.115 nan 8.210 nan 0.000 0.407 148 K N 0.550 120.790 120.400 -0.266 0.000 2.044 148 K HA -0.272 4.048 4.320 -0.000 0.000 0.210 148 K C 1.947 178.433 176.600 -0.190 0.000 1.049 148 K CA 2.040 58.200 56.287 -0.211 0.000 0.927 148 K CB -0.565 31.874 32.500 -0.102 0.000 0.713 148 K HN 0.440 nan 8.250 nan 0.000 0.443 149 N N 0.514 119.065 118.700 -0.249 0.000 2.084 149 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 149 N C 1.592 177.022 175.510 -0.133 0.000 1.030 149 N CA 1.522 54.467 53.050 -0.176 0.000 0.849 149 N CB 0.062 38.380 38.487 -0.282 0.000 1.012 149 N HN 0.012 nan 8.380 nan 0.000 0.423 150 S N 1.136 116.720 115.700 -0.193 0.000 2.382 150 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 150 S C 2.086 176.547 174.600 -0.232 0.000 1.027 150 S CA 0.687 58.770 58.200 -0.195 0.000 0.991 150 S CB -0.241 62.813 63.200 -0.243 0.000 0.823 150 S HN 0.299 nan 8.310 nan 0.000 0.469 151 L N 1.797 122.831 121.223 -0.314 0.000 2.046 151 L HA -0.119 4.220 4.340 -0.000 0.000 0.208 151 L C 2.625 179.419 176.870 -0.127 0.000 1.077 151 L CA 1.452 56.053 54.840 -0.399 0.000 0.747 151 L CB -0.785 40.815 42.059 -0.764 0.000 0.896 151 L HN 0.420 nan 8.230 nan 0.000 0.432 152 S N -0.863 114.829 115.700 -0.014 0.000 2.547 152 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 152 S C 1.684 176.335 174.600 0.084 0.000 0.980 152 S CA 0.808 59.087 58.200 0.131 0.000 0.941 152 S CB -0.286 62.988 63.200 0.124 0.000 0.763 152 S HN 0.425 nan 8.310 nan 0.000 0.532 153 M N 0.632 120.238 119.600 0.011 0.000 2.465 153 M HA 0.329 4.809 4.480 -0.000 0.000 0.249 153 M C -0.120 176.190 176.300 0.017 0.000 1.130 153 M CA 0.178 55.483 55.300 0.009 0.000 1.067 153 M CB -0.178 32.408 32.600 -0.024 0.000 1.394 153 M HN 0.220 nan 8.290 nan 0.000 0.483 154 L N 1.996 123.218 121.223 -0.002 0.000 2.380 154 L HA 0.258 4.598 4.340 -0.000 0.000 0.273 154 L C 0.182 177.174 176.870 0.202 0.000 1.138 154 L CA -0.205 54.643 54.840 0.014 0.000 0.832 154 L CB 0.219 42.132 42.059 -0.244 0.000 1.124 154 L HN 0.022 nan 8.230 nan 0.000 0.454 155 K N 2.703 123.246 120.400 0.239 0.000 2.345 155 K HA 0.788 5.108 4.320 -0.000 0.000 0.255 155 K C 0.092 176.895 176.600 0.339 0.000 0.934 155 K CA -0.295 56.183 56.287 0.318 0.000 0.801 155 K CB 2.142 34.869 32.500 0.380 0.000 1.137 155 K HN 0.874 nan 8.250 nan 0.000 0.424 156 G N 1.061 110.084 108.800 0.372 0.000 2.265 156 G HA2 0.158 4.118 3.960 -0.000 0.000 0.246 156 G HA3 0.158 4.118 3.960 -0.000 0.000 0.246 156 G C -1.612 173.506 174.900 0.364 0.000 1.299 156 G CA -0.408 44.942 45.100 0.417 0.000 1.117 156 G HN 0.648 nan 8.290 nan 0.000 0.485 157 A N -0.174 122.885 122.820 0.399 0.000 2.290 157 A HA 0.909 5.229 4.320 -0.000 0.000 0.310 157 A C -0.650 177.121 177.584 0.312 0.000 1.202 157 A CA 0.261 52.404 52.037 0.177 0.000 0.837 157 A CB 0.348 19.450 19.000 0.170 0.000 1.139 157 A HN 2.183 nan 8.150 nan 0.000 0.509 158 Y N -0.694 119.660 120.300 0.089 0.000 2.333 158 Y HA 0.648 5.198 4.550 -0.000 0.000 0.319 158 Y C -0.521 175.308 175.900 -0.118 0.000 1.200 158 Y CA -1.021 57.066 58.100 -0.023 0.000 1.084 158 Y CB 0.538 38.852 38.460 -0.243 0.000 1.268 158 Y HN 0.873 nan 8.280 nan 0.000 0.422 159 A N 4.200 126.996 122.820 -0.041 0.000 2.288 159 A HA 0.845 5.164 4.320 -0.000 0.000 0.320 159 A C -1.869 175.699 177.584 -0.028 0.000 1.217 159 A CA -0.522 51.523 52.037 0.014 0.000 0.840 159 A CB 0.445 19.445 19.000 0.001 0.000 1.179 159 A HN 0.577 nan 8.150 nan 0.000 0.504 160 F N 1.515 121.621 119.950 0.261 0.000 2.507 160 F HA 0.556 5.083 4.527 -0.000 0.000 0.325 160 F C -0.180 175.697 175.800 0.128 0.000 1.116 160 F CA -0.641 57.474 58.000 0.193 0.000 0.930 160 F CB 2.072 41.139 39.000 0.112 0.000 1.146 160 F HN 0.389 nan 8.300 nan 0.000 0.447 161 L N 5.101 126.533 121.223 0.348 0.000 2.322 161 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 161 L C -0.865 176.121 176.870 0.194 0.000 1.014 161 L CA -0.517 54.457 54.840 0.224 0.000 0.815 161 L CB 1.736 43.909 42.059 0.190 0.000 1.247 161 L HN 0.492 nan 8.230 nan 0.000 0.421 162 I N 4.516 125.158 120.570 0.118 0.000 2.686 162 I HA 0.585 4.755 4.170 -0.000 0.000 0.295 162 I C -0.493 175.659 176.117 0.059 0.000 1.114 162 I CA -0.446 60.895 61.300 0.068 0.000 1.038 162 I CB 2.223 40.216 38.000 -0.012 0.000 1.238 162 I HN 0.634 nan 8.210 nan 0.000 0.420 163 M N 3.865 123.511 119.600 0.077 0.000 2.534 163 M HA 0.719 5.198 4.480 -0.000 0.000 0.280 163 M C -1.245 175.113 176.300 0.097 0.000 1.217 163 M CA -0.309 55.042 55.300 0.085 0.000 0.893 163 M CB 2.511 35.218 32.600 0.179 0.000 1.730 163 M HN 0.570 nan 8.290 nan 0.000 0.483 164 T N -1.914 112.692 114.554 0.087 0.000 2.773 164 T HA 0.543 4.893 4.350 -0.000 0.000 0.278 164 T C 0.455 175.246 174.700 0.152 0.000 1.011 164 T CA -0.335 61.815 62.100 0.083 0.000 1.014 164 T CB 1.385 70.265 68.868 0.020 0.000 1.293 164 T HN 0.782 nan 8.240 nan 0.000 0.554 165 E N 0.504 120.783 120.200 0.131 0.000 2.187 165 E HA -0.082 4.268 4.350 -0.000 0.000 0.199 165 E C 1.910 178.668 176.600 0.263 0.000 1.004 165 E CA 2.350 58.852 56.400 0.170 0.000 0.813 165 E CB -0.353 29.412 29.700 0.109 0.000 0.736 165 E HN 0.867 nan 8.360 nan 0.000 0.468 166 T N -3.839 110.814 114.554 0.165 0.000 2.959 166 T HA 0.278 4.627 4.350 -0.000 0.000 0.254 166 T C 0.470 175.063 174.700 -0.178 0.000 1.003 166 T CA -0.351 61.823 62.100 0.123 0.000 0.950 166 T CB 0.577 69.467 68.868 0.037 0.000 1.090 166 T HN -0.076 nan 8.240 nan 0.000 0.503 167 E N 0.092 120.055 120.200 -0.396 0.000 2.449 167 E HA 0.615 4.965 4.350 -0.000 0.000 0.278 167 E C -1.735 174.451 176.600 -0.691 0.000 0.992 167 E CA -0.893 55.024 56.400 -0.805 0.000 0.807 167 E CB 2.637 32.082 29.700 -0.425 0.000 1.350 167 E HN 0.176 nan 8.360 nan 0.000 0.462 168 M N 2.100 121.280 119.600 -0.701 0.000 2.395 168 M HA 0.566 5.046 4.480 -0.000 0.000 0.307 168 M C -1.949 174.233 176.300 -0.196 0.000 1.091 168 M CA -0.516 54.637 55.300 -0.245 0.000 0.919 168 M CB 1.233 33.826 32.600 -0.010 0.000 1.662 168 M HN 0.522 nan 8.290 nan 0.000 0.440 169 I N 4.522 125.038 120.570 -0.090 0.000 2.498 169 I HA 0.551 4.721 4.170 -0.000 0.000 0.290 169 I C -1.262 174.859 176.117 0.007 0.000 1.032 169 I CA -0.721 60.537 61.300 -0.070 0.000 1.073 169 I CB 2.336 40.281 38.000 -0.091 0.000 1.251 169 I HN 0.413 nan 8.210 nan 0.000 0.426 170 V N 5.068 124.999 119.914 0.030 0.000 2.735 170 V HA 0.924 5.044 4.120 -0.000 0.000 0.310 170 V C -0.396 175.783 176.094 0.142 0.000 1.061 170 V CA -0.537 61.822 62.300 0.099 0.000 0.913 170 V CB 1.747 33.616 31.823 0.076 0.000 1.005 170 V HN 0.804 nan 8.190 nan 0.000 0.428 171 A N 3.952 126.912 122.820 0.233 0.000 2.547 171 A HA 0.894 5.214 4.320 -0.000 0.000 0.297 171 A C -1.853 175.974 177.584 0.406 0.000 1.056 171 A CA -0.477 51.759 52.037 0.332 0.000 0.688 171 A CB 1.819 20.945 19.000 0.209 0.000 1.282 171 A HN 0.927 nan 8.150 nan 0.000 0.400 172 L N 1.764 123.237 121.223 0.417 0.000 2.365 172 L HA 0.635 4.974 4.340 -0.000 0.000 0.273 172 L C -0.199 176.743 176.870 0.120 0.000 1.000 172 L CA -0.275 54.683 54.840 0.198 0.000 0.819 172 L CB 1.673 43.779 42.059 0.078 0.000 1.284 172 L HN 0.907 nan 8.230 nan 0.000 0.418 173 D N 5.012 125.142 120.400 -0.449 0.000 2.419 173 D HA 0.075 4.715 4.640 -0.000 0.000 0.236 173 D C -2.005 174.131 176.300 -0.274 0.000 1.165 173 D CA -0.852 52.689 54.000 -0.765 0.000 0.882 173 D CB 0.459 40.520 40.800 -1.233 0.000 1.201 173 D HN 0.500 nan 8.370 nan 0.000 0.443 174 P HA -0.043 nan 4.420 nan 0.000 0.247 174 P C -0.318 176.888 177.300 -0.157 0.000 1.225 174 P CA 0.450 63.439 63.100 -0.185 0.000 0.768 174 P CB 0.057 31.666 31.700 -0.152 0.000 1.020 175 N N -0.261 118.337 118.700 -0.170 0.000 2.254 175 N HA 0.157 4.897 4.740 -0.000 0.000 0.190 175 N C 1.218 176.623 175.510 -0.175 0.000 1.107 175 N CA 0.642 53.592 53.050 -0.166 0.000 0.869 175 N CB -0.582 37.797 38.487 -0.180 0.000 0.983 175 N HN 0.017 nan 8.380 nan 0.000 0.487 176 G N 1.201 109.894 108.800 -0.178 0.000 2.395 176 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.300 176 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.300 176 G C 0.721 175.537 174.900 -0.140 0.000 0.998 176 G CA 0.368 45.382 45.100 -0.144 0.000 1.046 176 G HN 0.324 nan 8.290 nan 0.000 0.513 177 L N -1.429 119.684 121.223 -0.184 0.000 2.046 177 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 177 L C 1.948 178.738 176.870 -0.133 0.000 1.077 177 L CA 1.093 55.817 54.840 -0.194 0.000 0.747 177 L CB -0.180 41.700 42.059 -0.297 0.000 0.896 177 L HN 0.227 nan 8.230 nan 0.000 0.432 178 R N 0.078 120.506 120.500 -0.120 0.000 2.486 178 R HA 0.370 4.709 4.340 -0.000 0.000 0.286 178 R C -2.269 173.991 176.300 -0.067 0.000 0.999 178 R CA -2.966 53.077 56.100 -0.095 0.000 0.993 178 R CB -0.394 29.845 30.300 -0.101 0.000 1.084 178 R HN -0.134 nan 8.270 nan 0.000 0.487 179 P HA 0.284 nan 4.420 nan 0.000 0.274 179 P C -0.891 176.407 177.300 -0.002 0.000 1.237 179 P CA -0.449 62.636 63.100 -0.024 0.000 0.793 179 P CB 0.855 32.532 31.700 -0.038 0.000 0.977 180 L N 1.159 122.402 121.223 0.034 0.000 2.565 180 L HA 0.431 4.771 4.340 -0.000 0.000 0.261 180 L C -1.055 175.878 176.870 0.105 0.000 0.932 180 L CA 0.058 54.930 54.840 0.053 0.000 0.878 180 L CB 1.831 43.921 42.059 0.052 0.000 1.333 180 L HN 0.415 nan 8.230 nan 0.000 0.409 181 S N 4.000 119.789 115.700 0.148 0.000 2.667 181 S HA 0.836 5.306 4.470 -0.000 0.000 0.292 181 S C -0.831 173.966 174.600 0.328 0.000 1.126 181 S CA -0.639 57.717 58.200 0.259 0.000 0.881 181 S CB 2.021 65.508 63.200 0.480 0.000 1.132 181 S HN 0.464 nan 8.310 nan 0.000 0.492 182 I N 0.675 121.362 120.570 0.196 0.000 2.646 182 I HA 0.778 4.948 4.170 -0.000 0.000 0.299 182 I C 0.429 176.411 176.117 -0.226 0.000 1.036 182 I CA -0.409 60.953 61.300 0.104 0.000 1.074 182 I CB 2.245 40.261 38.000 0.027 0.000 1.258 182 I HN 0.788 nan 8.210 nan 0.000 0.430 183 G N 5.052 113.627 108.800 -0.374 0.000 2.708 183 G HA2 0.752 4.711 3.960 -0.000 0.000 0.289 183 G HA3 0.752 4.711 3.960 -0.000 0.000 0.289 183 G C -1.415 173.268 174.900 -0.361 0.000 1.416 183 G CA -0.629 44.019 45.100 -0.753 0.000 0.829 183 G HN 0.231 nan 8.290 nan 0.000 0.480 184 M N 0.799 120.198 119.600 -0.336 0.000 2.321 184 M HA 0.489 4.969 4.480 -0.000 0.000 0.315 184 M C -0.636 175.580 176.300 -0.140 0.000 1.052 184 M CA -0.498 54.650 55.300 -0.255 0.000 0.936 184 M CB 1.735 34.177 32.600 -0.264 0.000 1.639 184 M HN 0.389 nan 8.290 nan 0.000 0.433 185 M N 2.321 121.879 119.600 -0.070 0.000 2.325 185 M HA 0.414 4.894 4.480 -0.000 0.000 0.305 185 M C 0.842 177.125 176.300 -0.028 0.000 1.047 185 M CA -0.103 55.203 55.300 0.010 0.000 0.981 185 M CB 0.825 33.512 32.600 0.145 0.000 1.307 185 M HN 1.045 nan 8.290 nan 0.000 0.418 186 G N 1.939 110.702 108.800 -0.062 0.000 2.609 186 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.288 186 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.288 186 G C 0.311 175.146 174.900 -0.110 0.000 1.211 186 G CA 0.407 45.464 45.100 -0.072 0.000 0.963 186 G HN 0.575 nan 8.290 nan 0.000 0.541 187 D N 2.149 122.493 120.400 -0.094 0.000 2.379 187 D HA 0.491 5.131 4.640 -0.000 0.000 0.208 187 D C 1.451 177.673 176.300 -0.130 0.000 1.065 187 D CA 0.872 54.805 54.000 -0.111 0.000 0.848 187 D CB 0.221 41.001 40.800 -0.034 0.000 0.949 187 D HN 0.800 nan 8.370 nan 0.000 0.509 188 A N 0.276 123.054 122.820 -0.070 0.000 2.366 188 A HA 0.352 4.672 4.320 -0.000 0.000 0.249 188 A C -0.726 176.813 177.584 -0.074 0.000 1.084 188 A CA 0.053 52.112 52.037 0.037 0.000 0.794 188 A CB 0.248 19.329 19.000 0.136 0.000 1.034 188 A HN 0.029 nan 8.150 nan 0.000 0.491 189 Y N -0.382 120.002 120.300 0.140 0.000 2.429 189 Y HA 0.542 5.092 4.550 -0.000 0.000 0.342 189 Y C -0.046 175.907 175.900 0.088 0.000 1.004 189 Y CA -0.403 57.754 58.100 0.095 0.000 1.075 189 Y CB 2.421 40.952 38.460 0.117 0.000 1.214 189 Y HN 0.438 nan 8.280 nan 0.000 0.455 190 V N 3.339 123.370 119.914 0.195 0.000 2.841 190 V HA 0.670 4.790 4.120 -0.000 0.000 0.310 190 V C -1.177 175.010 176.094 0.154 0.000 1.090 190 V CA -0.934 61.427 62.300 0.102 0.000 0.930 190 V CB 2.077 34.004 31.823 0.172 0.000 1.014 190 V HN 0.462 nan 8.190 nan 0.000 0.425 191 V N 2.345 122.230 119.914 -0.049 0.000 2.733 191 V HA 0.962 5.082 4.120 -0.000 0.000 0.306 191 V C -0.203 175.790 176.094 -0.168 0.000 1.084 191 V CA -0.194 62.120 62.300 0.024 0.000 0.905 191 V CB 1.838 33.677 31.823 0.027 0.000 1.010 191 V HN 1.226 nan 8.190 nan 0.000 0.424 192 A N 2.765 125.529 122.820 -0.093 0.000 2.594 192 A HA 0.706 5.026 4.320 -0.000 0.000 0.295 192 A C 0.668 178.198 177.584 -0.091 0.000 1.071 192 A CA -0.010 51.932 52.037 -0.157 0.000 0.685 192 A CB 1.803 20.599 19.000 -0.340 0.000 1.285 192 A HN 0.694 nan 8.150 nan 0.000 0.405 193 S N 0.273 115.945 115.700 -0.047 0.000 2.383 193 S HA -0.061 4.409 4.470 -0.000 0.000 0.229 193 S C 0.590 175.160 174.600 -0.052 0.000 1.030 193 S CA 1.617 59.794 58.200 -0.038 0.000 1.002 193 S CB -0.144 63.034 63.200 -0.036 0.000 0.829 193 S HN 0.720 nan 8.310 nan 0.000 0.467 194 E N -0.287 119.858 120.200 -0.091 0.000 2.312 194 E HA 0.273 4.622 4.350 -0.000 0.000 0.267 194 E C 0.511 176.974 176.600 -0.229 0.000 0.894 194 E CA -0.114 56.233 56.400 -0.090 0.000 0.773 194 E CB 1.522 31.211 29.700 -0.018 0.000 1.241 194 E HN 0.212 nan 8.360 nan 0.000 0.432 195 T N -2.816 111.654 114.554 -0.139 0.000 2.995 195 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 195 T C 2.100 176.752 174.700 -0.080 0.000 1.091 195 T CA 1.169 63.189 62.100 -0.133 0.000 1.128 195 T CB -0.817 68.150 68.868 0.166 0.000 0.891 195 T HN 0.708 nan 8.240 nan 0.000 0.492 196 C N 1.919 121.193 119.300 -0.045 0.000 2.413 196 C HA 0.262 4.722 4.460 -0.000 0.000 0.277 196 C C 3.128 178.131 174.990 0.022 0.000 1.265 196 C CA 0.045 59.065 59.018 0.004 0.000 1.752 196 C CB -1.821 25.910 27.740 -0.015 0.000 1.998 196 C HN 0.643 nan 8.230 nan 0.000 0.489 197 A N 0.900 123.703 122.820 -0.029 0.000 1.958 197 A HA -0.101 4.219 4.320 -0.000 0.000 0.221 197 A C 1.842 179.544 177.584 0.197 0.000 1.178 197 A CA 2.170 54.231 52.037 0.040 0.000 0.642 197 A CB -0.867 18.181 19.000 0.079 0.000 0.816 197 A HN 0.592 nan 8.150 nan 0.000 0.453 198 F N 0.252 120.329 119.950 0.212 0.000 2.098 198 F HA -0.038 4.489 4.527 -0.000 0.000 0.294 198 F C 2.015 177.894 175.800 0.132 0.000 1.107 198 F CA 0.967 59.083 58.000 0.194 0.000 1.234 198 F CB -1.355 37.756 39.000 0.185 0.000 1.002 198 F HN 0.217 nan 8.300 nan 0.000 0.472 199 D N 0.468 121.050 120.400 0.304 0.000 2.204 199 D HA -0.208 4.432 4.640 -0.000 0.000 0.189 199 D C 2.408 178.780 176.300 0.119 0.000 1.006 199 D CA 1.915 56.014 54.000 0.165 0.000 0.855 199 D CB -0.796 40.067 40.800 0.105 0.000 0.946 199 D HN 0.042 nan 8.370 nan 0.000 0.448 200 V N 0.187 120.164 119.914 0.104 0.000 2.407 200 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 200 V C 2.207 178.336 176.094 0.058 0.000 1.055 200 V CA 1.744 64.080 62.300 0.059 0.000 1.049 200 V CB -0.384 31.467 31.823 0.046 0.000 0.662 200 V HN 0.307 nan 8.190 nan 0.000 0.455 201 V N -2.516 117.476 119.914 0.129 0.000 3.621 201 V HA 0.638 4.757 4.120 -0.000 0.000 0.285 201 V C 1.334 177.513 176.094 0.142 0.000 1.346 201 V CA 0.607 62.986 62.300 0.131 0.000 1.104 201 V CB -0.240 31.703 31.823 0.200 0.000 0.913 201 V HN 0.680 nan 8.190 nan 0.000 0.432 202 G N 0.084 108.966 108.800 0.137 0.000 2.132 202 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.228 202 G HA3 -0.007 3.952 3.960 -0.000 0.000 0.228 202 G C 0.246 175.220 174.900 0.123 0.000 1.000 202 G CA 0.204 45.371 45.100 0.111 0.000 0.693 202 G HN 1.622 nan 8.290 nan 0.000 0.515 203 A N -0.139 122.789 122.820 0.180 0.000 2.304 203 A HA 0.808 5.128 4.320 -0.000 0.000 0.301 203 A C 0.587 178.166 177.584 -0.008 0.000 1.132 203 A CA 0.550 52.641 52.037 0.090 0.000 0.819 203 A CB 0.786 19.894 19.000 0.180 0.000 1.094 203 A HN 0.674 nan 8.150 nan 0.000 0.492 204 T N 1.906 116.390 114.554 -0.118 0.000 2.806 204 T HA 0.331 4.681 4.350 -0.000 0.000 0.290 204 T C -0.292 174.250 174.700 -0.265 0.000 0.966 204 T CA 0.255 62.290 62.100 -0.108 0.000 1.060 204 T CB 0.184 69.004 68.868 -0.079 0.000 0.927 204 T HN 0.437 nan 8.240 nan 0.000 0.485 205 Y N 3.399 123.545 120.300 -0.257 0.000 2.712 205 Y HA 0.168 4.718 4.550 -0.000 0.000 0.333 205 Y C 0.516 176.323 175.900 -0.155 0.000 1.225 205 Y CA -0.054 57.907 58.100 -0.231 0.000 1.499 205 Y CB 0.361 38.825 38.460 0.007 0.000 1.288 205 Y HN 0.554 nan 8.280 nan 0.000 0.575 206 L N 5.130 125.929 121.223 -0.706 0.000 2.670 206 L HA 0.439 4.779 4.340 -0.000 0.000 0.177 206 L C -0.211 176.247 176.870 -0.687 0.000 1.181 206 L CA 0.884 55.430 54.840 -0.489 0.000 0.856 206 L CB -0.034 41.843 42.059 -0.304 0.000 1.205 206 L HN 0.856 nan 8.230 nan 0.000 0.506 207 R N -1.727 118.250 120.500 -0.873 0.000 2.789 207 R HA 0.356 4.696 4.340 -0.000 0.000 0.279 207 R C -1.284 174.846 176.300 -0.284 0.000 1.010 207 R CA -0.871 54.901 56.100 -0.546 0.000 0.855 207 R CB 0.442 30.653 30.300 -0.148 0.000 1.312 207 R HN -0.223 nan 8.270 nan 0.000 0.479 208 E N 0.954 121.173 120.200 0.030 0.000 2.343 208 E HA 0.225 4.575 4.350 -0.000 0.000 0.269 208 E C -0.122 176.510 176.600 0.053 0.000 1.047 208 E CA -0.732 55.732 56.400 0.108 0.000 0.874 208 E CB 1.662 31.462 29.700 0.168 0.000 1.033 208 E HN 0.296 nan 8.360 nan 0.000 0.409 209 V N 3.176 123.127 119.914 0.061 0.000 2.585 209 V HA -0.054 4.066 4.120 -0.000 0.000 0.296 209 V C 0.772 176.886 176.094 0.033 0.000 1.035 209 V CA 0.155 62.484 62.300 0.049 0.000 1.084 209 V CB 0.444 32.308 31.823 0.068 0.000 0.953 209 V HN 0.462 nan 8.190 nan 0.000 0.483 210 E N 6.311 126.518 120.200 0.012 0.000 2.338 210 E HA 0.253 4.603 4.350 -0.000 0.000 0.272 210 E C -2.371 174.193 176.600 -0.059 0.000 1.029 210 E CA -2.315 54.071 56.400 -0.024 0.000 0.872 210 E CB 0.992 30.671 29.700 -0.034 0.000 1.015 210 E HN 0.416 nan 8.360 nan 0.000 0.417 211 P HA 0.019 nan 4.420 nan 0.000 0.263 211 P C 0.599 177.758 177.300 -0.236 0.000 1.195 211 P CA 0.660 63.676 63.100 -0.141 0.000 0.762 211 P CB 0.363 31.971 31.700 -0.153 0.000 0.799 212 G N 1.403 109.987 108.800 -0.359 0.000 2.143 212 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.249 212 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.249 212 G C 0.071 174.444 174.900 -0.879 0.000 0.981 212 G CA 0.042 44.590 45.100 -0.920 0.000 0.665 212 G HN 0.643 nan 8.290 nan 0.000 0.528 213 E N -0.566 119.477 120.200 -0.260 0.000 2.232 213 E HA 0.775 5.125 4.350 -0.000 0.000 0.265 213 E C -0.029 176.760 176.600 0.314 0.000 1.001 213 E CA -1.038 55.353 56.400 -0.014 0.000 0.870 213 E CB 0.862 30.564 29.700 0.002 0.000 1.175 213 E HN 0.347 nan 8.360 nan 0.000 0.407 214 M N 3.895 123.653 119.600 0.264 0.000 2.324 214 M HA 0.364 4.844 4.480 -0.000 0.000 0.288 214 M C -2.179 174.178 176.300 0.095 0.000 1.097 214 M CA -0.600 54.849 55.300 0.248 0.000 0.928 214 M CB 1.288 34.063 32.600 0.291 0.000 1.648 214 M HN 0.474 nan 8.290 nan 0.000 0.460 215 L N 5.181 126.431 121.223 0.044 0.000 2.346 215 L HA 0.664 5.004 4.340 -0.000 0.000 0.274 215 L C -1.256 175.566 176.870 -0.079 0.000 1.007 215 L CA -0.911 53.910 54.840 -0.032 0.000 0.818 215 L CB 2.106 44.137 42.059 -0.046 0.000 1.284 215 L HN 0.644 nan 8.230 nan 0.000 0.424 216 I N 3.562 124.055 120.570 -0.129 0.000 2.418 216 I HA 0.450 4.620 4.170 -0.000 0.000 0.287 216 I C -0.557 175.401 176.117 -0.264 0.000 1.008 216 I CA 0.098 61.290 61.300 -0.180 0.000 1.104 216 I CB 1.848 39.759 38.000 -0.149 0.000 1.264 216 I HN 0.358 nan 8.210 nan 0.000 0.438 217 I N 7.004 127.358 120.570 -0.359 0.000 2.509 217 I HA 0.560 4.730 4.170 -0.000 0.000 0.293 217 I C -0.470 175.198 176.117 -0.749 0.000 1.020 217 I CA -0.198 60.816 61.300 -0.477 0.000 1.088 217 I CB 1.704 39.461 38.000 -0.405 0.000 1.267 217 I HN 0.798 nan 8.210 nan 0.000 0.430 218 N N 1.472 119.789 118.700 -0.638 0.000 3.378 218 N HA 0.268 5.008 4.740 -0.000 0.000 0.294 218 N C -0.562 174.939 175.510 -0.016 0.000 1.544 218 N CA -0.755 51.910 53.050 -0.640 0.000 0.872 218 N CB 0.329 38.606 38.487 -0.349 0.000 1.670 218 N HN 0.218 nan 8.380 nan 0.000 0.551 219 D N -0.901 119.648 120.400 0.249 0.000 2.392 219 D HA 0.025 4.665 4.640 -0.000 0.000 0.228 219 D C -0.085 176.331 176.300 0.193 0.000 1.003 219 D CA 1.048 55.255 54.000 0.345 0.000 0.917 219 D CB 0.051 41.025 40.800 0.291 0.000 0.890 219 D HN 0.552 nan 8.370 nan 0.000 0.532 220 E N -1.069 119.197 120.200 0.112 0.000 2.601 220 E HA 0.447 4.796 4.350 -0.000 0.000 0.219 220 E C 0.753 177.397 176.600 0.074 0.000 0.964 220 E CA -0.040 56.410 56.400 0.084 0.000 1.050 220 E CB 1.492 31.221 29.700 0.048 0.000 1.068 220 E HN 0.139 nan 8.360 nan 0.000 0.496 221 G N 0.619 109.456 108.800 0.062 0.000 2.270 221 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.268 221 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.268 221 G C -1.405 173.382 174.900 -0.189 0.000 1.312 221 G CA -0.507 44.623 45.100 0.051 0.000 1.050 221 G HN 0.053 nan 8.290 nan 0.000 0.474 222 M N 0.403 119.833 119.600 -0.285 0.000 2.383 222 M HA 0.756 5.236 4.480 -0.000 0.000 0.325 222 M C -0.987 175.199 176.300 -0.190 0.000 1.092 222 M CA -0.698 54.361 55.300 -0.402 0.000 0.961 222 M CB 1.625 33.783 32.600 -0.737 0.000 1.672 222 M HN 0.511 nan 8.290 nan 0.000 0.438 223 K N 2.144 122.449 120.400 -0.159 0.000 2.422 223 K HA 0.474 4.794 4.320 -0.000 0.000 0.251 223 K C -1.291 175.267 176.600 -0.070 0.000 0.933 223 K CA -0.677 55.557 56.287 -0.089 0.000 0.798 223 K CB 2.425 34.885 32.500 -0.068 0.000 1.238 223 K HN 0.715 nan 8.250 nan 0.000 0.428 224 S N 1.633 117.310 115.700 -0.038 0.000 2.608 224 S HA 0.428 4.897 4.470 -0.000 0.000 0.291 224 S C -1.100 173.502 174.600 0.003 0.000 1.146 224 S CA -0.404 57.788 58.200 -0.013 0.000 1.043 224 S CB 1.140 64.335 63.200 -0.009 0.000 1.037 224 S HN 0.637 nan 8.310 nan 0.000 0.520 225 E N 1.089 121.306 120.200 0.029 0.000 2.381 225 E HA 0.319 4.669 4.350 -0.000 0.000 0.286 225 E C -1.189 175.454 176.600 0.072 0.000 0.960 225 E CA -0.802 55.623 56.400 0.042 0.000 0.793 225 E CB 0.907 30.634 29.700 0.045 0.000 1.225 225 E HN 0.546 nan 8.360 nan 0.000 0.420 226 R N 2.036 122.557 120.500 0.036 0.000 2.560 226 R HA 0.322 4.662 4.340 -0.000 0.000 0.270 226 R C 0.462 176.822 176.300 0.101 0.000 1.074 226 R CA -0.102 55.989 56.100 -0.014 0.000 1.140 226 R CB 0.017 30.279 30.300 -0.063 0.000 1.073 226 R HN 0.654 nan 8.270 nan 0.000 0.527 227 F N -3.271 116.693 119.950 0.023 0.000 2.915 227 F HA 0.448 4.975 4.527 -0.000 0.000 0.347 227 F C -0.124 175.700 175.800 0.040 0.000 1.104 227 F CA -0.720 57.296 58.000 0.026 0.000 1.126 227 F CB 0.723 39.744 39.000 0.034 0.000 1.145 227 F HN 0.217 nan 8.300 nan 0.000 0.541 228 S N 1.536 117.075 115.700 -0.268 0.000 2.536 228 S HA 0.378 4.848 4.470 -0.000 0.000 0.246 228 S C 0.538 175.037 174.600 -0.169 0.000 1.077 228 S CA -0.484 57.617 58.200 -0.166 0.000 1.091 228 S CB 0.491 63.565 63.200 -0.209 0.000 1.148 228 S HN 0.165 nan 8.310 nan 0.000 0.447 229 M N 2.246 121.799 119.600 -0.079 0.000 2.132 229 M HA 0.032 4.511 4.480 -0.000 0.000 0.263 229 M C 0.997 177.256 176.300 -0.070 0.000 1.065 229 M CA 1.161 56.420 55.300 -0.068 0.000 1.122 229 M CB -1.213 31.368 32.600 -0.031 0.000 1.365 229 M HN 0.745 nan 8.290 nan 0.000 0.411 230 N N 2.264 120.932 118.700 -0.053 0.000 2.422 230 N HA 0.328 5.068 4.740 -0.000 0.000 0.264 230 N C -0.662 174.807 175.510 -0.069 0.000 1.063 230 N CA -0.231 52.790 53.050 -0.048 0.000 0.959 230 N CB 1.154 39.627 38.487 -0.024 0.000 1.087 230 N HN 0.434 nan 8.380 nan 0.000 0.483 231 I N -0.874 119.648 120.570 -0.080 0.000 2.646 231 I HA 0.517 4.687 4.170 -0.000 0.000 0.299 231 I C -0.907 175.158 176.117 -0.087 0.000 1.036 231 I CA -0.953 60.287 61.300 -0.101 0.000 1.074 231 I CB 2.273 40.194 38.000 -0.132 0.000 1.258 231 I HN 0.553 nan 8.210 nan 0.000 0.430 232 N N 5.432 124.077 118.700 -0.092 0.000 2.716 232 N HA 0.240 4.980 4.740 -0.000 0.000 0.253 232 N C -0.798 174.645 175.510 -0.113 0.000 1.170 232 N CA -0.644 52.355 53.050 -0.085 0.000 0.807 232 N CB 1.096 39.549 38.487 -0.057 0.000 1.183 232 N HN 0.762 nan 8.380 nan 0.000 0.524 233 R N 1.668 122.079 120.500 -0.149 0.000 2.614 233 R HA -0.092 4.247 4.340 -0.000 0.000 0.335 233 R C -0.480 175.735 176.300 -0.142 0.000 0.859 233 R CA 0.869 56.852 56.100 -0.195 0.000 1.123 233 R CB -0.056 30.050 30.300 -0.325 0.000 0.887 233 R HN 0.586 nan 8.270 nan 0.000 0.407 234 S N 4.178 119.800 115.700 -0.130 0.000 2.564 234 S HA 0.176 4.646 4.470 -0.000 0.000 0.141 234 S C -0.158 174.385 174.600 -0.095 0.000 1.474 234 S CA -0.938 57.205 58.200 -0.095 0.000 1.236 234 S CB 0.055 63.194 63.200 -0.101 0.000 1.481 234 S HN 0.597 nan 8.310 nan 0.000 0.397 235 I N 2.333 122.880 120.570 -0.037 0.000 2.648 235 I HA 0.214 4.384 4.170 -0.000 0.000 0.284 235 I C 0.949 177.084 176.117 0.030 0.000 1.153 235 I CA -0.338 60.958 61.300 -0.007 0.000 1.426 235 I CB 0.529 38.571 38.000 0.069 0.000 1.381 235 I HN 0.873 nan 8.210 nan 0.000 0.571 236 C N 6.570 125.861 119.300 -0.014 0.000 2.437 236 C HA -0.029 4.431 4.460 -0.000 0.000 0.399 236 C C 1.900 176.971 174.990 0.134 0.000 1.478 236 C CA 0.447 59.474 59.018 0.016 0.000 1.538 236 C CB -0.501 27.221 27.740 -0.029 0.000 2.506 236 C HN 0.983 nan 8.230 nan 0.000 0.603 237 S N 4.357 120.169 115.700 0.187 0.000 2.402 237 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 237 S C 1.947 176.750 174.600 0.338 0.000 1.021 237 S CA 1.303 59.697 58.200 0.323 0.000 0.974 237 S CB -0.143 63.316 63.200 0.431 0.000 0.800 237 S HN 0.860 nan 8.310 nan 0.000 0.484 238 M N 1.333 121.083 119.600 0.250 0.000 2.296 238 M HA 0.017 4.497 4.480 -0.000 0.000 0.265 238 M C 1.845 178.327 176.300 0.304 0.000 1.064 238 M CA 0.949 56.425 55.300 0.294 0.000 1.109 238 M CB -1.237 31.503 32.600 0.233 0.000 1.396 238 M HN 0.224 nan 8.290 nan 0.000 0.430 239 E N -0.466 119.850 120.200 0.194 0.000 2.097 239 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 239 E C 1.981 178.614 176.600 0.054 0.000 1.000 239 E CA 1.590 58.057 56.400 0.112 0.000 0.804 239 E CB -0.414 29.254 29.700 -0.053 0.000 0.740 239 E HN 0.536 nan 8.360 nan 0.000 0.454 240 Y N 0.259 120.641 120.300 0.136 0.000 2.243 240 Y HA -0.000 4.550 4.550 -0.000 0.000 0.293 240 Y C 2.362 178.331 175.900 0.115 0.000 1.124 240 Y CA 0.634 58.796 58.100 0.103 0.000 1.159 240 Y CB -0.165 38.350 38.460 0.092 0.000 1.008 240 Y HN -0.034 nan 8.280 nan 0.000 0.527 241 I N -2.235 118.538 120.570 0.338 0.000 2.439 241 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 241 I C 1.617 177.917 176.117 0.304 0.000 1.139 241 I CA 1.742 63.217 61.300 0.291 0.000 1.438 241 I CB 0.056 38.254 38.000 0.330 0.000 1.085 241 I HN 0.279 nan 8.210 nan 0.000 0.427 242 Y N -1.737 118.660 120.300 0.162 0.000 2.855 242 Y HA 0.088 4.638 4.550 -0.000 0.000 0.251 242 Y C 1.520 177.467 175.900 0.078 0.000 1.152 242 Y CA -0.431 57.743 58.100 0.124 0.000 1.201 242 Y CB -0.290 38.271 38.460 0.168 0.000 1.392 242 Y HN -0.086 nan 8.280 nan 0.000 0.470 243 F N 1.242 121.057 119.950 -0.225 0.000 2.335 243 F HA 0.276 4.803 4.527 -0.000 0.000 0.296 243 F C 1.241 176.941 175.800 -0.167 0.000 1.091 243 F CA 0.927 58.745 58.000 -0.303 0.000 1.399 243 F CB 0.021 39.001 39.000 -0.033 0.000 1.067 243 F HN -0.076 nan 8.300 nan 0.000 0.520 244 S N 0.032 115.703 115.700 -0.049 0.000 2.645 244 S HA 0.324 4.793 4.470 -0.000 0.000 0.266 244 S C -0.013 174.494 174.600 -0.154 0.000 1.258 244 S CA -0.678 57.505 58.200 -0.029 0.000 0.990 244 S CB 1.088 64.272 63.200 -0.026 0.000 0.967 244 S HN 0.114 nan 8.310 nan 0.000 0.556 245 R N 0.605 121.006 120.500 -0.166 0.000 2.490 245 R HA 0.239 4.579 4.340 -0.000 0.000 0.278 245 R C -1.987 174.217 176.300 -0.159 0.000 1.069 245 R CA -1.778 54.126 56.100 -0.327 0.000 1.080 245 R CB 0.352 30.369 30.300 -0.473 0.000 1.030 245 R HN 0.318 nan 8.270 nan 0.000 0.491 246 P HA -0.085 nan 4.420 nan 0.000 0.229 246 P C -0.182 177.117 177.300 -0.002 0.000 1.160 246 P CA 0.890 63.973 63.100 -0.029 0.000 0.777 246 P CB 0.228 31.919 31.700 -0.014 0.000 0.814 247 D N -2.078 118.292 120.400 -0.051 0.000 2.340 247 D HA 0.015 4.655 4.640 -0.000 0.000 0.220 247 D C 0.148 176.441 176.300 -0.011 0.000 1.039 247 D CA 0.339 54.323 54.000 -0.026 0.000 0.866 247 D CB -0.446 40.330 40.800 -0.040 0.000 0.913 247 D HN -0.028 nan 8.370 nan 0.000 0.523 248 S N 0.905 116.591 115.700 -0.023 0.000 2.565 248 S HA 0.241 4.711 4.470 -0.000 0.000 0.274 248 S C 0.040 174.633 174.600 -0.013 0.000 1.309 248 S CA -0.664 57.525 58.200 -0.018 0.000 1.043 248 S CB 0.721 63.902 63.200 -0.033 0.000 0.939 248 S HN 0.170 nan 8.310 nan 0.000 0.504 249 N N 2.707 121.394 118.700 -0.021 0.000 2.501 249 N HA 0.312 5.052 4.740 -0.000 0.000 0.245 249 N C -0.823 174.670 175.510 -0.028 0.000 0.974 249 N CA -0.233 52.800 53.050 -0.028 0.000 0.941 249 N CB 0.838 39.268 38.487 -0.095 0.000 1.122 249 N HN 0.492 nan 8.380 nan 0.000 0.507 250 I N 1.959 122.505 120.570 -0.041 0.000 2.406 250 I HA -0.019 4.151 4.170 -0.000 0.000 0.293 250 I C 0.320 176.501 176.117 0.107 0.000 1.101 250 I CA 0.165 61.414 61.300 -0.085 0.000 1.334 250 I CB -0.025 37.652 38.000 -0.539 0.000 1.421 250 I HN 0.372 nan 8.210 nan 0.000 0.513 251 D N 5.806 126.286 120.400 0.133 0.000 2.716 251 D HA -0.174 4.466 4.640 -0.000 0.000 0.239 251 D C 1.162 177.540 176.300 0.129 0.000 1.125 251 D CA 1.244 55.365 54.000 0.201 0.000 0.681 251 D CB -0.733 40.241 40.800 0.290 0.000 1.070 251 D HN 1.097 nan 8.370 nan 0.000 0.432 252 G N -0.551 108.248 108.800 -0.002 0.000 2.220 252 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.269 252 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.269 252 G C 0.558 175.451 174.900 -0.012 0.000 0.977 252 G CA 0.525 45.581 45.100 -0.073 0.000 0.634 252 G HN 0.561 nan 8.290 nan 0.000 0.539 253 I N 1.735 122.349 120.570 0.073 0.000 2.315 253 I HA 0.169 4.339 4.170 -0.000 0.000 0.291 253 I C 0.647 176.837 176.117 0.123 0.000 1.006 253 I CA -0.680 60.680 61.300 0.100 0.000 1.265 253 I CB 1.103 39.204 38.000 0.168 0.000 1.387 253 I HN 0.219 nan 8.210 nan 0.000 0.475 254 N N 5.176 123.914 118.700 0.063 0.000 2.492 254 N HA 0.027 4.767 4.740 -0.000 0.000 0.262 254 N C 0.790 176.356 175.510 0.093 0.000 1.202 254 N CA -0.112 52.973 53.050 0.059 0.000 0.926 254 N CB 1.719 40.232 38.487 0.042 0.000 1.078 254 N HN 0.379 nan 8.380 nan 0.000 0.454 255 V N 3.070 123.037 119.914 0.088 0.000 2.548 255 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 255 V C 2.039 178.182 176.094 0.082 0.000 1.055 255 V CA 1.618 63.981 62.300 0.105 0.000 1.065 255 V CB -1.035 30.813 31.823 0.042 0.000 0.681 255 V HN 0.777 nan 8.190 nan 0.000 0.462 256 H N 1.167 120.241 119.070 0.007 0.000 2.261 256 H HA -0.124 4.431 4.556 -0.000 0.000 0.301 256 H C 2.435 177.762 175.328 -0.001 0.000 1.067 256 H CA 2.107 58.149 56.048 -0.010 0.000 1.297 256 H CB -0.463 29.283 29.762 -0.027 0.000 1.377 256 H HN 0.321 nan 8.280 nan 0.000 0.492 257 S N 0.617 116.150 115.700 -0.279 0.000 2.381 257 S HA -0.295 4.174 4.470 -0.000 0.000 0.230 257 S C 2.434 176.923 174.600 -0.185 0.000 1.052 257 S CA 1.457 59.504 58.200 -0.256 0.000 1.068 257 S CB -0.951 62.203 63.200 -0.077 0.000 0.918 257 S HN 0.707 nan 8.310 nan 0.000 0.448 258 A N 1.759 124.530 122.820 -0.081 0.000 1.883 258 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 258 A C 2.206 179.752 177.584 -0.064 0.000 1.186 258 A CA 1.613 53.620 52.037 -0.049 0.000 0.624 258 A CB -0.531 18.501 19.000 0.054 0.000 0.822 258 A HN 0.457 nan 8.150 nan 0.000 0.444 259 R N -0.718 119.749 120.500 -0.055 0.000 2.092 259 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 259 R C 2.331 178.571 176.300 -0.100 0.000 1.119 259 R CA 1.481 57.557 56.100 -0.040 0.000 0.970 259 R CB -0.231 30.069 30.300 -0.001 0.000 0.864 259 R HN 0.577 nan 8.270 nan 0.000 0.440 260 K N 0.560 120.828 120.400 -0.219 0.000 2.057 260 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 260 K C 1.636 178.159 176.600 -0.129 0.000 1.049 260 K CA 1.332 57.491 56.287 -0.213 0.000 0.931 260 K CB 0.067 32.354 32.500 -0.355 0.000 0.714 260 K HN 0.089 nan 8.250 nan 0.000 0.440 261 N N 0.830 119.456 118.700 -0.123 0.000 2.244 261 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 261 N C 1.725 177.194 175.510 -0.069 0.000 1.016 261 N CA 0.768 53.763 53.050 -0.092 0.000 0.866 261 N CB -0.044 38.388 38.487 -0.092 0.000 0.980 261 N HN 0.216 nan 8.380 nan 0.000 0.430 262 L N 0.093 121.283 121.223 -0.057 0.000 2.131 262 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 262 L C 2.377 179.248 176.870 0.001 0.000 1.092 262 L CA 1.205 56.028 54.840 -0.028 0.000 0.759 262 L CB -0.829 41.224 42.059 -0.010 0.000 0.903 262 L HN 0.186 nan 8.230 nan 0.000 0.435 263 G N 0.268 109.070 108.800 0.003 0.000 2.414 263 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.215 263 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.215 263 G C 1.655 176.555 174.900 -0.001 0.000 1.188 263 G CA 0.494 45.631 45.100 0.062 0.000 0.783 263 G HN 0.281 nan 8.290 nan 0.000 0.537 264 K N -0.537 119.824 120.400 -0.065 0.000 2.113 264 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 264 K C 2.624 179.162 176.600 -0.104 0.000 1.047 264 K CA 1.388 57.608 56.287 -0.112 0.000 0.928 264 K CB -0.195 32.248 32.500 -0.095 0.000 0.716 264 K HN 0.163 nan 8.250 nan 0.000 0.446 265 M N 0.565 120.127 119.600 -0.064 0.000 2.086 265 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 265 M C 2.176 178.459 176.300 -0.030 0.000 1.067 265 M CA 1.478 56.748 55.300 -0.050 0.000 1.116 265 M CB -0.861 31.715 32.600 -0.040 0.000 1.348 265 M HN 0.171 nan 8.290 nan 0.000 0.407 266 L N -0.363 120.871 121.223 0.018 0.000 2.079 266 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 266 L C 2.504 179.398 176.870 0.041 0.000 1.081 266 L CA 1.310 56.209 54.840 0.098 0.000 0.752 266 L CB -0.620 41.588 42.059 0.248 0.000 0.896 266 L HN 0.295 nan 8.230 nan 0.000 0.433 267 A N -0.862 121.834 122.820 -0.208 0.000 1.930 267 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 267 A C 2.122 179.571 177.584 -0.225 0.000 1.175 267 A CA 1.280 53.015 52.037 -0.503 0.000 0.627 267 A CB -0.336 18.226 19.000 -0.730 0.000 0.815 267 A HN 0.505 nan 8.150 nan 0.000 0.443 268 Q N -0.613 119.100 119.800 -0.145 0.000 2.230 268 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 268 Q C 1.798 177.765 176.000 -0.054 0.000 0.963 268 Q CA 1.353 57.100 55.803 -0.092 0.000 0.866 268 Q CB -0.060 28.631 28.738 -0.078 0.000 0.931 268 Q HN 0.756 nan 8.270 nan 0.000 0.452 269 E N 0.331 120.511 120.200 -0.033 0.000 2.060 269 E HA -0.040 4.309 4.350 -0.000 0.000 0.189 269 E C 0.549 177.152 176.600 0.005 0.000 0.974 269 E CA 1.121 57.516 56.400 -0.008 0.000 0.808 269 E CB 0.423 30.129 29.700 0.009 0.000 0.768 269 E HN 0.174 nan 8.360 nan 0.000 0.453 270 S N -0.151 115.564 115.700 0.025 0.000 2.539 270 S HA 0.556 5.026 4.470 -0.000 0.000 0.185 270 S C -0.199 174.442 174.600 0.068 0.000 1.181 270 S CA -0.686 57.538 58.200 0.040 0.000 1.216 270 S CB 0.884 64.117 63.200 0.055 0.000 1.476 270 S HN 0.238 nan 8.310 nan 0.000 0.395 271 A N 1.097 123.926 122.820 0.016 0.000 2.531 271 A HA 0.644 4.964 4.320 -0.000 0.000 0.236 271 A C 0.246 177.837 177.584 0.011 0.000 1.062 271 A CA -0.201 51.847 52.037 0.018 0.000 0.760 271 A CB 0.605 19.570 19.000 -0.058 0.000 0.995 271 A HN 1.284 nan 8.150 nan 0.000 0.501 272 V N 1.550 121.476 119.914 0.020 0.000 3.130 272 V HA 0.464 4.584 4.120 -0.000 0.000 0.310 272 V C -0.361 175.696 176.094 -0.062 0.000 1.158 272 V CA -0.753 61.490 62.300 -0.096 0.000 1.029 272 V CB 2.086 33.734 31.823 -0.291 0.000 1.057 272 V HN 1.031 nan 8.190 nan 0.000 0.436 273 E N 2.039 122.183 120.200 -0.093 0.000 2.167 273 E HA 0.697 5.046 4.350 -0.000 0.000 0.284 273 E C -0.538 176.062 176.600 0.000 0.000 1.016 273 E CA 0.106 56.489 56.400 -0.029 0.000 0.817 273 E CB 1.481 31.168 29.700 -0.021 0.000 1.080 273 E HN 0.969 nan 8.360 nan 0.000 0.397 274 A N 3.707 126.557 122.820 0.049 0.000 2.557 274 A HA 0.321 4.640 4.320 -0.000 0.000 0.292 274 A C -0.572 177.057 177.584 0.074 0.000 1.139 274 A CA -0.644 51.448 52.037 0.092 0.000 0.665 274 A CB 1.267 20.351 19.000 0.140 0.000 1.285 274 A HN 0.645 nan 8.150 nan 0.000 0.433 275 D N -1.051 119.390 120.400 0.069 0.000 2.463 275 D HA 0.252 4.892 4.640 -0.000 0.000 0.237 275 D C 0.489 176.817 176.300 0.046 0.000 1.013 275 D CA 1.848 55.877 54.000 0.048 0.000 0.910 275 D CB 0.913 41.732 40.800 0.032 0.000 1.080 275 D HN 0.776 nan 8.370 nan 0.000 0.498 276 V N -1.194 118.750 119.914 0.049 0.000 2.971 276 V HA 0.643 4.763 4.120 -0.000 0.000 0.309 276 V C -0.597 175.535 176.094 0.064 0.000 1.130 276 V CA -0.996 61.330 62.300 0.043 0.000 0.964 276 V CB 2.550 34.375 31.823 0.003 0.000 1.029 276 V HN -0.244 nan 8.190 nan 0.000 0.427 277 V N 2.236 122.211 119.914 0.103 0.000 2.384 277 V HA 0.666 4.786 4.120 -0.000 0.000 0.287 277 V C 0.265 176.465 176.094 0.176 0.000 1.020 277 V CA 0.039 62.420 62.300 0.134 0.000 0.850 277 V CB 1.464 33.426 31.823 0.233 0.000 0.987 277 V HN 1.141 nan 8.190 nan 0.000 0.436 278 T N 3.655 118.272 114.554 0.106 0.000 2.856 278 T HA 0.719 5.069 4.350 -0.000 0.000 0.283 278 T C 0.351 175.166 174.700 0.191 0.000 1.008 278 T CA 0.139 62.323 62.100 0.141 0.000 0.997 278 T CB 1.436 70.311 68.868 0.012 0.000 0.992 278 T HN 0.903 nan 8.240 nan 0.000 0.454 279 G N 1.511 110.510 108.800 0.332 0.000 2.537 279 G HA2 0.567 4.527 3.960 -0.000 0.000 0.297 279 G HA3 0.567 4.527 3.960 -0.000 0.000 0.297 279 G C -0.891 174.065 174.900 0.093 0.000 1.310 279 G CA -0.517 44.679 45.100 0.160 0.000 1.027 279 G HN 0.743 nan 8.290 nan 0.000 0.505 280 V N 2.320 122.267 119.914 0.055 0.000 2.347 280 V HA 0.336 4.456 4.120 -0.000 0.000 0.280 280 V C -1.981 174.136 176.094 0.039 0.000 1.021 280 V CA -1.505 60.815 62.300 0.033 0.000 0.847 280 V CB 1.612 33.444 31.823 0.014 0.000 0.990 280 V HN 0.607 nan 8.190 nan 0.000 0.444 281 P HA 0.274 nan 4.420 nan 0.000 0.276 281 P C -0.590 176.711 177.300 0.000 0.000 1.235 281 P CA -0.072 63.036 63.100 0.014 0.000 0.772 281 P CB 1.316 33.017 31.700 0.001 0.000 0.871 282 D N 0.996 121.396 120.400 -0.001 0.000 2.433 282 D HA -0.020 4.619 4.640 -0.000 0.000 0.211 282 D C 1.534 177.844 176.300 0.016 0.000 1.114 282 D CA 0.405 54.401 54.000 -0.007 0.000 0.837 282 D CB 0.113 40.882 40.800 -0.051 0.000 0.984 282 D HN 0.307 nan 8.370 nan 0.000 0.505 283 S N 0.493 116.233 115.700 0.066 0.000 2.382 283 S HA -0.132 4.337 4.470 -0.000 0.000 0.228 283 S C 1.635 176.304 174.600 0.116 0.000 1.027 283 S CA 1.010 59.300 58.200 0.150 0.000 0.991 283 S CB -0.189 63.158 63.200 0.245 0.000 0.823 283 S HN 0.221 nan 8.310 nan 0.000 0.469 284 S N -0.545 115.199 115.700 0.073 0.000 2.835 284 S HA 0.427 4.897 4.470 -0.000 0.000 0.248 284 S C 0.705 175.322 174.600 0.028 0.000 1.070 284 S CA -0.576 57.657 58.200 0.054 0.000 1.090 284 S CB -0.156 63.068 63.200 0.039 0.000 0.978 284 S HN 0.141 nan 8.310 nan 0.000 0.510 285 I N 2.311 122.899 120.570 0.029 0.000 2.233 285 I HA -0.029 4.141 4.170 -0.000 0.000 0.243 285 I C 2.504 178.580 176.117 -0.069 0.000 1.093 285 I CA 0.934 62.236 61.300 0.004 0.000 1.380 285 I CB -1.546 36.478 38.000 0.040 0.000 1.067 285 I HN 0.373 nan 8.210 nan 0.000 0.413 286 S N 1.169 116.883 115.700 0.023 0.000 2.368 286 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 286 S C 2.241 176.806 174.600 -0.058 0.000 1.030 286 S CA 1.211 59.447 58.200 0.059 0.000 0.999 286 S CB -0.477 62.822 63.200 0.165 0.000 0.844 286 S HN 0.522 nan 8.310 nan 0.000 0.459 287 A N 2.060 124.859 122.820 -0.035 0.000 1.865 287 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 287 A C 2.438 180.003 177.584 -0.032 0.000 1.191 287 A CA 1.923 53.946 52.037 -0.023 0.000 0.623 287 A CB -1.385 17.619 19.000 0.008 0.000 0.826 287 A HN 0.538 nan 8.150 nan 0.000 0.444 288 A N -0.166 122.605 122.820 -0.082 0.000 1.892 288 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 288 A C 2.150 179.572 177.584 -0.269 0.000 1.188 288 A CA 1.784 53.747 52.037 -0.122 0.000 0.631 288 A CB -0.735 18.206 19.000 -0.100 0.000 0.822 288 A HN 0.530 nan 8.150 nan 0.000 0.447 289 I N -0.414 119.856 120.570 -0.499 0.000 2.163 289 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 289 I C 2.743 178.773 176.117 -0.145 0.000 1.085 289 I CA 1.300 62.325 61.300 -0.458 0.000 1.347 289 I CB -0.687 37.131 38.000 -0.302 0.000 1.044 289 I HN 0.406 nan 8.210 nan 0.000 0.408 290 G N -0.354 108.388 108.800 -0.097 0.000 2.446 290 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.217 290 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.217 290 G C 1.631 176.520 174.900 -0.018 0.000 1.168 290 G CA 0.888 45.952 45.100 -0.059 0.000 0.771 290 G HN 0.341 nan 8.290 nan 0.000 0.551 291 Y N 1.973 122.226 120.300 -0.079 0.000 2.070 291 Y HA -0.069 4.481 4.550 -0.000 0.000 0.280 291 Y C 3.035 178.921 175.900 -0.022 0.000 1.148 291 Y CA 1.725 59.798 58.100 -0.045 0.000 1.125 291 Y CB -0.590 37.850 38.460 -0.034 0.000 0.975 291 Y HN 0.263 nan 8.280 nan 0.000 0.492 292 A N 0.059 123.041 122.820 0.270 0.000 1.873 292 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 292 A C 2.216 179.839 177.584 0.065 0.000 1.193 292 A CA 2.232 54.391 52.037 0.204 0.000 0.629 292 A CB -1.149 17.987 19.000 0.226 0.000 0.826 292 A HN 0.664 nan 8.150 nan 0.000 0.447 293 E N -0.472 119.743 120.200 0.024 0.000 2.085 293 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 293 E C 2.170 178.740 176.600 -0.049 0.000 0.994 293 E CA 1.227 57.622 56.400 -0.008 0.000 0.801 293 E CB -0.289 29.400 29.700 -0.017 0.000 0.743 293 E HN 0.572 nan 8.360 nan 0.000 0.453 294 A N 0.278 123.037 122.820 -0.103 0.000 1.858 294 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 294 A C 2.478 179.968 177.584 -0.156 0.000 1.190 294 A CA 2.569 54.515 52.037 -0.151 0.000 0.617 294 A CB -1.298 17.562 19.000 -0.232 0.000 0.827 294 A HN 0.515 nan 8.150 nan 0.000 0.443 295 T N -4.120 110.314 114.554 -0.201 0.000 2.995 295 T HA 0.321 4.671 4.350 -0.000 0.000 0.269 295 T C 1.645 176.315 174.700 -0.050 0.000 1.091 295 T CA 1.310 63.320 62.100 -0.149 0.000 1.128 295 T CB -0.248 68.529 68.868 -0.151 0.000 0.891 295 T HN 1.818 nan 8.240 nan 0.000 0.492 296 G N 1.510 110.297 108.800 -0.022 0.000 2.234 296 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 296 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 296 G C 0.158 175.080 174.900 0.038 0.000 0.987 296 G CA 0.114 45.219 45.100 0.007 0.000 0.625 296 G HN 0.694 nan 8.290 nan 0.000 0.532 297 I N 2.593 123.201 120.570 0.063 0.000 2.692 297 I HA 0.225 4.395 4.170 -0.000 0.000 0.284 297 I C -1.672 174.510 176.117 0.108 0.000 1.159 297 I CA -1.695 59.660 61.300 0.091 0.000 1.423 297 I CB 0.570 38.651 38.000 0.135 0.000 1.380 297 I HN -0.063 nan 8.210 nan 0.000 0.580 298 P HA 0.028 nan 4.420 nan 0.000 0.275 298 P C -0.986 176.391 177.300 0.128 0.000 1.227 298 P CA -0.120 63.034 63.100 0.090 0.000 0.781 298 P CB 0.317 32.043 31.700 0.044 0.000 0.906 299 Y N 3.526 123.848 120.300 0.036 0.000 2.359 299 Y HA 0.245 4.795 4.550 -0.000 0.000 0.334 299 Y C 0.170 176.082 175.900 0.019 0.000 1.058 299 Y CA -0.174 57.946 58.100 0.034 0.000 1.244 299 Y CB 0.381 38.863 38.460 0.037 0.000 1.187 299 Y HN 0.360 nan 8.280 nan 0.000 0.510 300 E N 5.727 125.598 120.200 -0.548 0.000 2.359 300 E HA 0.347 4.697 4.350 -0.000 0.000 0.266 300 E C -1.057 175.177 176.600 -0.611 0.000 0.920 300 E CA -0.958 55.148 56.400 -0.488 0.000 0.788 300 E CB 2.020 31.594 29.700 -0.210 0.000 1.279 300 E HN 0.654 nan 8.360 nan 0.000 0.438 301 L N 1.716 122.713 121.223 -0.377 0.000 2.389 301 L HA 0.307 4.647 4.340 -0.000 0.000 0.265 301 L C 1.164 177.951 176.870 -0.139 0.000 1.167 301 L CA -0.168 54.530 54.840 -0.236 0.000 1.045 301 L CB -0.023 41.942 42.059 -0.157 0.000 1.351 301 L HN 0.687 nan 8.230 nan 0.000 0.419 302 G N 3.235 111.966 108.800 -0.115 0.000 3.042 302 G HA2 0.324 4.284 3.960 -0.000 0.000 0.212 302 G HA3 0.324 4.284 3.960 -0.000 0.000 0.212 302 G C 0.344 175.215 174.900 -0.049 0.000 1.166 302 G CA 0.082 45.139 45.100 -0.072 0.000 0.767 302 G HN 0.358 nan 8.290 nan 0.000 0.546 303 L N 0.816 122.013 121.223 -0.043 0.000 2.445 303 L HA 0.533 4.873 4.340 -0.000 0.000 0.262 303 L C -1.226 175.627 176.870 -0.028 0.000 0.974 303 L CA -0.961 53.862 54.840 -0.029 0.000 0.822 303 L CB 2.714 44.762 42.059 -0.018 0.000 1.339 303 L HN -0.165 nan 8.230 nan 0.000 0.409 304 I N 2.338 122.892 120.570 -0.028 0.000 2.545 304 I HA 0.368 4.538 4.170 -0.000 0.000 0.292 304 I C -0.377 175.720 176.117 -0.034 0.000 1.040 304 I CA -0.620 60.663 61.300 -0.029 0.000 1.068 304 I CB 2.153 40.138 38.000 -0.025 0.000 1.251 304 I HN 0.573 nan 8.210 nan 0.000 0.424 305 K N 5.032 125.407 120.400 -0.042 0.000 2.240 305 K HA 0.230 4.550 4.320 -0.000 0.000 0.271 305 K C -0.019 176.536 176.600 -0.076 0.000 1.018 305 K CA -0.555 55.696 56.287 -0.060 0.000 0.874 305 K CB 0.868 33.331 32.500 -0.062 0.000 1.098 305 K HN 0.488 nan 8.250 nan 0.000 0.458 306 N N 3.611 122.260 118.700 -0.085 0.000 2.440 306 N HA -0.059 4.681 4.740 -0.000 0.000 0.265 306 N C 0.679 176.106 175.510 -0.139 0.000 1.239 306 N CA 0.443 53.446 53.050 -0.078 0.000 0.909 306 N CB 0.798 39.233 38.487 -0.087 0.000 1.066 306 N HN 0.668 nan 8.380 nan 0.000 0.474 307 R N 3.321 123.697 120.500 -0.206 0.000 2.285 307 R HA -0.110 4.230 4.340 -0.000 0.000 0.213 307 R C -0.068 175.883 176.300 -0.580 0.000 1.068 307 R CA 1.257 57.079 56.100 -0.464 0.000 1.004 307 R CB 0.111 29.991 30.300 -0.700 0.000 0.873 307 R HN 0.624 nan 8.270 nan 0.000 0.467 308 Y N -1.241 119.009 120.300 -0.084 0.000 2.716 308 Y HA 0.236 4.786 4.550 -0.000 0.000 0.260 308 Y C -0.092 175.745 175.900 -0.106 0.000 1.141 308 Y CA -0.534 57.532 58.100 -0.056 0.000 1.168 308 Y CB 1.364 39.817 38.460 -0.013 0.000 1.189 308 Y HN -0.221 nan 8.280 nan 0.000 0.549 309 V N 1.348 121.185 119.914 -0.128 0.000 2.224 309 V HA 0.303 4.423 4.120 -0.000 0.000 0.289 309 V C 1.172 177.210 176.094 -0.092 0.000 1.518 309 V CA -0.283 61.824 62.300 -0.322 0.000 1.533 309 V CB -0.704 30.763 31.823 -0.594 0.000 1.460 309 V HN 0.522 nan 8.190 nan 0.000 0.515 310 G N 2.131 110.959 108.800 0.046 0.000 2.583 310 G HA2 0.130 4.090 3.960 -0.000 0.000 0.275 310 G HA3 0.130 4.090 3.960 -0.000 0.000 0.275 310 G C 1.012 175.984 174.900 0.120 0.000 1.342 310 G CA -0.159 44.984 45.100 0.071 0.000 1.030 310 G HN 0.672 nan 8.290 nan 0.000 0.520 311 R N -1.838 118.714 120.500 0.087 0.000 2.189 311 R HA -0.035 4.305 4.340 -0.000 0.000 0.223 311 R C 2.003 178.367 176.300 0.107 0.000 1.092 311 R CA 1.740 57.894 56.100 0.089 0.000 0.989 311 R CB -0.965 29.364 30.300 0.049 0.000 0.876 311 R HN 0.385 nan 8.270 nan 0.000 0.457 312 T N 0.670 115.293 114.554 0.115 0.000 2.881 312 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 312 T C 0.497 175.271 174.700 0.123 0.000 1.068 312 T CA 0.597 62.758 62.100 0.103 0.000 1.131 312 T CB -0.392 68.538 68.868 0.103 0.000 0.871 312 T HN 0.252 nan 8.240 nan 0.000 0.479 313 F N 2.645 122.612 119.950 0.027 0.000 2.578 313 F HA 0.272 4.799 4.527 -0.000 0.000 0.376 313 F C 0.196 176.007 175.800 0.018 0.000 1.085 313 F CA -1.620 56.397 58.000 0.027 0.000 1.260 313 F CB -0.070 38.951 39.000 0.035 0.000 1.095 313 F HN 0.025 nan 8.300 nan 0.000 0.573 314 I N 6.860 126.987 120.570 -0.739 0.000 2.436 314 I HA 0.004 4.174 4.170 -0.000 0.000 0.289 314 I C 0.195 175.845 176.117 -0.778 0.000 1.083 314 I CA -0.450 60.497 61.300 -0.588 0.000 1.372 314 I CB 0.232 37.980 38.000 -0.421 0.000 1.408 314 I HN 0.444 nan 8.210 nan 0.000 0.516 315 Q N 8.387 128.005 119.800 -0.304 0.000 2.274 315 Q HA 0.139 4.479 4.340 -0.000 0.000 0.280 315 Q C -1.976 173.955 176.000 -0.115 0.000 1.047 315 Q CA -1.526 54.216 55.803 -0.102 0.000 0.907 315 Q CB 0.114 28.859 28.738 0.012 0.000 1.171 315 Q HN 0.361 nan 8.270 nan 0.000 0.381 316 P HA -0.078 nan 4.420 nan 0.000 0.264 316 P C -0.164 177.131 177.300 -0.009 0.000 1.183 316 P CA 0.120 63.209 63.100 -0.019 0.000 0.763 316 P CB 0.364 32.090 31.700 0.045 0.000 0.807 317 S N 2.345 118.034 115.700 -0.018 0.000 2.559 317 S HA -0.063 4.407 4.470 -0.000 0.000 0.282 317 S C 1.316 175.917 174.600 0.003 0.000 1.336 317 S CA -0.059 58.136 58.200 -0.010 0.000 1.037 317 S CB 0.259 63.452 63.200 -0.012 0.000 0.853 317 S HN 0.479 nan 8.310 nan 0.000 0.523 318 Q N 2.162 121.965 119.800 0.005 0.000 2.226 318 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 318 Q C 2.470 178.475 176.000 0.007 0.000 0.975 318 Q CA 1.467 57.275 55.803 0.009 0.000 0.866 318 Q CB -0.541 28.202 28.738 0.008 0.000 0.915 318 Q HN 0.948 nan 8.270 nan 0.000 0.440 319 A N 0.910 123.732 122.820 0.004 0.000 1.930 319 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 319 A C 2.042 179.629 177.584 0.004 0.000 1.175 319 A CA 0.851 52.890 52.037 0.003 0.000 0.627 319 A CB -0.506 18.494 19.000 0.000 0.000 0.815 319 A HN 0.283 nan 8.150 nan 0.000 0.443 320 L N -0.889 120.337 121.223 0.005 0.000 2.046 320 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 320 L C 2.870 179.749 176.870 0.015 0.000 1.077 320 L CA 1.368 56.213 54.840 0.008 0.000 0.747 320 L CB -0.421 41.642 42.059 0.007 0.000 0.896 320 L HN 0.387 nan 8.230 nan 0.000 0.432 321 R N -0.039 120.472 120.500 0.018 0.000 2.096 321 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 321 R C 2.053 178.361 176.300 0.015 0.000 1.127 321 R CA 1.250 57.364 56.100 0.022 0.000 0.968 321 R CB -0.297 30.019 30.300 0.027 0.000 0.861 321 R HN 0.451 nan 8.270 nan 0.000 0.440 322 E N 0.523 120.729 120.200 0.010 0.000 2.153 322 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 322 E C 2.090 178.693 176.600 0.006 0.000 0.988 322 E CA 0.914 57.318 56.400 0.007 0.000 0.811 322 E CB 0.095 29.798 29.700 0.005 0.000 0.746 322 E HN 0.296 nan 8.360 nan 0.000 0.466 323 Q N -1.011 118.793 119.800 0.007 0.000 2.119 323 Q HA -0.043 4.297 4.340 -0.000 0.000 0.201 323 Q C 1.602 177.607 176.000 0.008 0.000 0.972 323 Q CA 1.439 57.246 55.803 0.007 0.000 0.847 323 Q CB 0.405 29.147 28.738 0.007 0.000 0.903 323 Q HN 0.441 nan 8.270 nan 0.000 0.433 324 G N -0.554 108.253 108.800 0.012 0.000 2.321 324 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.174 324 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.174 324 G C -0.107 174.805 174.900 0.019 0.000 1.008 324 G CA -0.070 45.037 45.100 0.012 0.000 0.739 324 G HN 0.123 nan 8.290 nan 0.000 0.502 325 V N 3.109 123.039 119.914 0.026 0.000 2.529 325 V HA 0.371 4.491 4.120 -0.000 0.000 0.292 325 V C 0.916 177.041 176.094 0.052 0.000 1.028 325 V CA -0.250 62.075 62.300 0.042 0.000 1.074 325 V CB 0.675 32.526 31.823 0.047 0.000 0.958 325 V HN 0.321 nan 8.190 nan 0.000 0.481 326 R N 3.873 124.406 120.500 0.056 0.000 2.532 326 R HA 0.582 4.922 4.340 -0.000 0.000 0.272 326 R C 0.138 176.491 176.300 0.088 0.000 1.032 326 R CA -0.567 55.563 56.100 0.050 0.000 1.089 326 R CB 1.008 31.323 30.300 0.024 0.000 1.098 326 R HN 0.604 nan 8.270 nan 0.000 0.526 327 M N 0.665 120.302 119.600 0.061 0.000 2.808 327 M HA 0.210 4.689 4.480 -0.000 0.000 0.184 327 M C 1.937 178.158 176.300 -0.132 0.000 1.446 327 M CA 0.915 56.241 55.300 0.043 0.000 1.397 327 M CB -0.281 32.376 32.600 0.094 0.000 0.918 327 M HN 0.444 nan 8.290 nan 0.000 0.515 328 K N -0.157 120.175 120.400 -0.114 0.000 2.128 328 K HA 0.249 4.569 4.320 -0.000 0.000 0.202 328 K C -0.168 176.375 176.600 -0.095 0.000 1.050 328 K CA 0.591 56.787 56.287 -0.151 0.000 0.966 328 K CB 0.405 32.838 32.500 -0.113 0.000 0.759 328 K HN 0.154 nan 8.250 nan 0.000 0.454 329 L N 0.438 121.627 121.223 -0.057 0.000 2.333 329 L HA 0.336 4.676 4.340 -0.000 0.000 0.269 329 L C -0.545 176.308 176.870 -0.027 0.000 1.010 329 L CA -0.853 53.963 54.840 -0.040 0.000 0.818 329 L CB 2.052 44.092 42.059 -0.031 0.000 1.306 329 L HN 0.085 nan 8.230 nan 0.000 0.430 330 S N 0.523 116.209 115.700 -0.024 0.000 2.579 330 S HA 0.842 5.312 4.470 -0.000 0.000 0.272 330 S C -0.912 173.676 174.600 -0.021 0.000 1.141 330 S CA -0.803 57.387 58.200 -0.018 0.000 0.843 330 S CB 1.830 65.024 63.200 -0.011 0.000 1.122 330 S HN 0.732 nan 8.310 nan 0.000 0.468 331 A N 1.152 123.959 122.820 -0.021 0.000 2.331 331 A HA 0.653 4.972 4.320 -0.000 0.000 0.283 331 A C -0.192 177.377 177.584 -0.025 0.000 1.142 331 A CA -0.716 51.306 52.037 -0.026 0.000 0.812 331 A CB 0.295 19.278 19.000 -0.027 0.000 1.074 331 A HN 1.101 nan 8.150 nan 0.000 0.497 332 V N 4.929 124.825 119.914 -0.031 0.000 2.338 332 V HA 0.083 4.203 4.120 -0.000 0.000 0.255 332 V C 1.746 177.823 176.094 -0.030 0.000 1.082 332 V CA 0.161 62.442 62.300 -0.030 0.000 0.951 332 V CB -0.023 31.776 31.823 -0.040 0.000 1.102 332 V HN 1.086 nan 8.190 nan 0.000 0.489 333 R N 3.805 124.291 120.500 -0.023 0.000 2.189 333 R HA -0.017 4.323 4.340 -0.000 0.000 0.218 333 R C 1.878 178.165 176.300 -0.021 0.000 1.074 333 R CA 1.387 57.474 56.100 -0.022 0.000 0.991 333 R CB -0.358 29.932 30.300 -0.018 0.000 0.883 333 R HN 0.626 nan 8.270 nan 0.000 0.457 334 G N 0.644 109.431 108.800 -0.022 0.000 2.516 334 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.221 334 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.221 334 G C 1.146 176.030 174.900 -0.027 0.000 1.107 334 G CA 1.025 46.112 45.100 -0.022 0.000 0.747 334 G HN 0.279 nan 8.290 nan 0.000 0.567 335 V N -0.733 119.162 119.914 -0.032 0.000 3.250 335 V HA 0.036 4.155 4.120 -0.000 0.000 0.240 335 V C 2.366 178.439 176.094 -0.034 0.000 1.275 335 V CA 1.006 63.282 62.300 -0.039 0.000 1.206 335 V CB 1.079 32.868 31.823 -0.057 0.000 0.976 335 V HN 0.303 nan 8.190 nan 0.000 0.467 336 V N -2.075 117.820 119.914 -0.032 0.000 3.565 336 V HA 0.305 4.425 4.120 -0.000 0.000 0.260 336 V C 0.921 177.001 176.094 -0.023 0.000 1.231 336 V CA 0.250 62.533 62.300 -0.029 0.000 1.100 336 V CB -0.018 31.785 31.823 -0.033 0.000 0.807 336 V HN 0.477 nan 8.190 nan 0.000 0.454 337 E N 1.572 121.759 120.200 -0.021 0.000 2.498 337 E HA 0.279 4.629 4.350 -0.000 0.000 0.252 337 E C 1.348 177.940 176.600 -0.014 0.000 1.025 337 E CA 0.988 57.378 56.400 -0.017 0.000 0.938 337 E CB -0.099 29.592 29.700 -0.015 0.000 0.947 337 E HN 0.849 nan 8.360 nan 0.000 0.478 338 G N 4.103 112.895 108.800 -0.013 0.000 2.179 338 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 338 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 338 G C 0.008 174.905 174.900 -0.005 0.000 0.977 338 G CA 0.335 45.430 45.100 -0.008 0.000 0.641 338 G HN 0.474 nan 8.290 nan 0.000 0.533 339 K N 0.619 121.015 120.400 -0.008 0.000 2.095 339 K HA 0.533 4.853 4.320 -0.000 0.000 0.252 339 K C 0.690 177.290 176.600 -0.001 0.000 0.977 339 K CA -0.719 55.568 56.287 -0.001 0.000 0.900 339 K CB 1.062 33.560 32.500 -0.003 0.000 1.060 339 K HN 0.625 nan 8.250 nan 0.000 0.449 340 R N -0.026 120.485 120.500 0.018 0.000 2.294 340 R HA 0.466 4.805 4.340 -0.000 0.000 0.319 340 R C -0.840 175.490 176.300 0.049 0.000 0.984 340 R CA -0.698 55.419 56.100 0.029 0.000 0.861 340 R CB 0.566 30.912 30.300 0.077 0.000 1.104 340 R HN 0.160 nan 8.270 nan 0.000 0.451 341 V N 3.702 123.623 119.914 0.011 0.000 2.495 341 V HA 0.265 4.385 4.120 -0.000 0.000 0.298 341 V C -0.082 176.025 176.094 0.020 0.000 1.031 341 V CA -0.943 61.359 62.300 0.003 0.000 0.871 341 V CB 2.019 33.817 31.823 -0.042 0.000 0.988 341 V HN 0.576 nan 8.190 nan 0.000 0.432 342 V N 5.761 125.690 119.914 0.025 0.000 2.364 342 V HA 0.383 4.503 4.120 -0.000 0.000 0.272 342 V C 0.188 176.219 176.094 -0.105 0.000 1.036 342 V CA -0.311 61.960 62.300 -0.048 0.000 0.880 342 V CB 1.377 33.101 31.823 -0.165 0.000 0.991 342 V HN 0.794 nan 8.190 nan 0.000 0.460 343 M N 6.512 126.042 119.600 -0.116 0.000 2.061 343 M HA 0.432 4.912 4.480 -0.000 0.000 0.346 343 M C -1.089 175.120 176.300 -0.152 0.000 1.112 343 M CA -0.282 54.954 55.300 -0.106 0.000 1.021 343 M CB 1.282 33.830 32.600 -0.087 0.000 1.530 343 M HN 0.418 nan 8.290 nan 0.000 0.437 344 V N 5.215 125.041 119.914 -0.146 0.000 2.407 344 V HA 0.352 4.471 4.120 -0.000 0.000 0.278 344 V C -0.185 175.863 176.094 -0.078 0.000 1.037 344 V CA -0.496 61.712 62.300 -0.154 0.000 0.900 344 V CB 1.529 33.256 31.823 -0.159 0.000 0.983 344 V HN 0.693 nan 8.190 nan 0.000 0.459 345 D N 2.211 122.562 120.400 -0.081 0.000 2.527 345 D HA 0.243 4.882 4.640 -0.000 0.000 0.233 345 D C 0.806 177.099 176.300 -0.013 0.000 1.063 345 D CA -0.511 53.465 54.000 -0.040 0.000 0.880 345 D CB 2.231 42.997 40.800 -0.057 0.000 1.457 345 D HN 0.672 nan 8.370 nan 0.000 0.475 346 D N 0.514 120.937 120.400 0.039 0.000 2.144 346 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 346 D C 0.255 176.608 176.300 0.088 0.000 0.984 346 D CA 0.703 54.757 54.000 0.090 0.000 0.834 346 D CB 0.188 41.100 40.800 0.187 0.000 0.955 346 D HN 0.264 nan 8.370 nan 0.000 0.465 347 S N -1.148 114.579 115.700 0.044 0.000 2.611 347 S HA 0.607 5.077 4.470 -0.000 0.000 0.268 347 S C -1.187 173.437 174.600 0.041 0.000 1.156 347 S CA -1.100 57.151 58.200 0.084 0.000 0.817 347 S CB 1.488 64.734 63.200 0.077 0.000 1.122 347 S HN 0.147 nan 8.310 nan 0.000 0.466 348 I N 1.411 122.058 120.570 0.128 0.000 2.545 348 I HA 0.549 4.719 4.170 -0.000 0.000 0.292 348 I C -0.174 175.983 176.117 0.066 0.000 1.040 348 I CA -0.766 60.587 61.300 0.087 0.000 1.068 348 I CB 2.187 40.283 38.000 0.161 0.000 1.251 348 I HN 0.621 nan 8.210 nan 0.000 0.424 349 V N 4.523 124.432 119.914 -0.007 0.000 3.938 349 V HA 0.145 4.264 4.120 -0.000 0.000 0.193 349 V C 1.778 177.840 176.094 -0.053 0.000 1.148 349 V CA 0.127 62.402 62.300 -0.042 0.000 1.354 349 V CB -0.274 31.500 31.823 -0.082 0.000 1.627 349 V HN 0.685 nan 8.190 nan 0.000 0.512 350 R N 0.830 121.288 120.500 -0.070 0.000 2.115 350 R HA 0.188 4.527 4.340 -0.000 0.000 0.226 350 R C 1.671 177.927 176.300 -0.073 0.000 1.100 350 R CA 1.179 57.234 56.100 -0.076 0.000 0.980 350 R CB -0.260 29.993 30.300 -0.078 0.000 0.875 350 R HN 0.773 nan 8.270 nan 0.000 0.445 351 G N -0.629 108.138 108.800 -0.055 0.000 2.176 351 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.232 351 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.232 351 G C 0.948 175.816 174.900 -0.054 0.000 0.986 351 G CA 0.563 45.632 45.100 -0.052 0.000 0.643 351 G HN 0.324 nan 8.290 nan 0.000 0.522 352 T N 0.920 115.443 114.554 -0.052 0.000 2.812 352 T HA -0.021 4.328 4.350 -0.000 0.000 0.264 352 T C 2.583 177.261 174.700 -0.036 0.000 1.042 352 T CA 2.284 64.358 62.100 -0.042 0.000 1.140 352 T CB -0.349 68.497 68.868 -0.037 0.000 0.870 352 T HN 0.444 nan 8.240 nan 0.000 0.445 353 T N 2.025 116.557 114.554 -0.037 0.000 2.684 353 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 353 T C 2.351 177.028 174.700 -0.039 0.000 1.036 353 T CA 1.643 63.723 62.100 -0.034 0.000 1.148 353 T CB -0.389 68.458 68.868 -0.035 0.000 0.863 353 T HN 0.376 nan 8.240 nan 0.000 0.436 354 S N 0.942 116.614 115.700 -0.046 0.000 2.402 354 S HA -0.031 4.439 4.470 -0.000 0.000 0.229 354 S C 1.994 176.563 174.600 -0.051 0.000 1.021 354 S CA 0.635 58.802 58.200 -0.055 0.000 0.974 354 S CB -0.215 62.945 63.200 -0.066 0.000 0.800 354 S HN 0.411 nan 8.310 nan 0.000 0.484 355 R N 1.529 122.002 120.500 -0.045 0.000 2.073 355 R HA -0.020 4.320 4.340 -0.000 0.000 0.234 355 R C 2.459 178.737 176.300 -0.035 0.000 1.134 355 R CA 1.174 57.250 56.100 -0.041 0.000 0.952 355 R CB -0.147 30.130 30.300 -0.038 0.000 0.850 355 R HN 0.299 nan 8.270 nan 0.000 0.433 356 R N 0.226 120.707 120.500 -0.031 0.000 2.094 356 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 356 R C 2.409 178.692 176.300 -0.029 0.000 1.137 356 R CA 2.043 58.128 56.100 -0.025 0.000 0.943 356 R CB -0.467 29.821 30.300 -0.020 0.000 0.850 356 R HN 0.309 nan 8.270 nan 0.000 0.433 357 I N 0.287 120.837 120.570 -0.034 0.000 2.226 357 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 357 I C 2.252 178.342 176.117 -0.044 0.000 1.100 357 I CA 1.117 62.395 61.300 -0.037 0.000 1.374 357 I CB -0.261 37.714 38.000 -0.041 0.000 1.057 357 I HN 0.024 nan 8.210 nan 0.000 0.413 358 V N 0.588 120.472 119.914 -0.050 0.000 2.343 358 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 358 V C 2.501 178.566 176.094 -0.048 0.000 1.051 358 V CA 2.466 64.731 62.300 -0.058 0.000 1.036 358 V CB -0.883 30.902 31.823 -0.063 0.000 0.654 358 V HN 0.475 nan 8.190 nan 0.000 0.451 359 T N -0.107 114.424 114.554 -0.038 0.000 2.708 359 T HA -0.200 4.150 4.350 -0.000 0.000 0.266 359 T C 1.901 176.585 174.700 -0.027 0.000 1.037 359 T CA 1.844 63.926 62.100 -0.030 0.000 1.146 359 T CB -0.299 68.555 68.868 -0.023 0.000 0.865 359 T HN 0.321 nan 8.240 nan 0.000 0.435 360 M N 0.510 120.094 119.600 -0.026 0.000 2.108 360 M HA -0.043 4.437 4.480 -0.000 0.000 0.261 360 M C 2.261 178.545 176.300 -0.027 0.000 1.066 360 M CA 1.573 56.860 55.300 -0.023 0.000 1.107 360 M CB -0.647 31.940 32.600 -0.021 0.000 1.356 360 M HN 0.184 nan 8.290 nan 0.000 0.406 361 L N -0.665 120.536 121.223 -0.035 0.000 2.131 361 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 361 L C 2.576 179.422 176.870 -0.040 0.000 1.092 361 L CA 1.283 56.099 54.840 -0.041 0.000 0.759 361 L CB -0.412 41.616 42.059 -0.052 0.000 0.903 361 L HN 0.276 nan 8.230 nan 0.000 0.435 362 R N -0.348 120.128 120.500 -0.041 0.000 2.119 362 R HA -0.099 4.241 4.340 -0.000 0.000 0.222 362 R C 1.981 178.264 176.300 -0.028 0.000 1.088 362 R CA 0.783 56.861 56.100 -0.038 0.000 0.984 362 R CB 0.011 30.288 30.300 -0.040 0.000 0.884 362 R HN 0.364 nan 8.270 nan 0.000 0.447 363 E N 0.060 120.245 120.200 -0.024 0.000 2.347 363 E HA -0.057 4.293 4.350 -0.000 0.000 0.196 363 E C 1.155 177.745 176.600 -0.017 0.000 1.008 363 E CA 0.701 57.090 56.400 -0.018 0.000 0.852 363 E CB 0.231 29.923 29.700 -0.014 0.000 0.783 363 E HN 0.291 nan 8.360 nan 0.000 0.505 364 A N 0.168 122.976 122.820 -0.021 0.000 2.278 364 A HA 0.314 4.634 4.320 -0.000 0.000 0.212 364 A C 1.471 179.042 177.584 -0.021 0.000 1.213 364 A CA 0.591 52.616 52.037 -0.020 0.000 0.840 364 A CB -0.264 18.723 19.000 -0.023 0.000 0.866 364 A HN 0.268 nan 8.150 nan 0.000 0.489 365 G N -1.497 107.290 108.800 -0.021 0.000 2.137 365 G HA2 0.086 4.046 3.960 -0.000 0.000 0.237 365 G HA3 0.086 4.046 3.960 -0.000 0.000 0.237 365 G C 0.385 175.271 174.900 -0.024 0.000 1.002 365 G CA 0.259 45.347 45.100 -0.020 0.000 0.702 365 G HN 1.611 nan 8.290 nan 0.000 0.515 366 A N 0.130 122.932 122.820 -0.031 0.000 2.488 366 A HA 0.643 4.963 4.320 -0.000 0.000 0.249 366 A C 1.701 179.261 177.584 -0.040 0.000 1.083 366 A CA 1.378 53.393 52.037 -0.037 0.000 0.768 366 A CB 0.268 19.239 19.000 -0.049 0.000 1.017 366 A HN 1.528 nan 8.150 nan 0.000 0.496 367 T N 0.275 114.809 114.554 -0.033 0.000 2.978 367 T HA 0.104 4.454 4.350 -0.000 0.000 0.262 367 T C 0.448 175.118 174.700 -0.050 0.000 1.063 367 T CA 1.261 63.343 62.100 -0.029 0.000 1.140 367 T CB -0.154 68.708 68.868 -0.010 0.000 0.886 367 T HN 0.708 nan 8.240 nan 0.000 0.470 368 E N 0.217 120.370 120.200 -0.078 0.000 2.293 368 E HA 0.611 4.961 4.350 -0.000 0.000 0.270 368 E C -1.760 174.669 176.600 -0.285 0.000 0.879 368 E CA -0.962 55.327 56.400 -0.186 0.000 0.756 368 E CB 3.011 32.629 29.700 -0.137 0.000 1.208 368 E HN 0.031 nan 8.360 nan 0.000 0.428 369 V N 2.940 122.623 119.914 -0.384 0.000 2.378 369 V HA 0.267 4.387 4.120 -0.000 0.000 0.288 369 V C -0.768 175.018 176.094 -0.512 0.000 1.016 369 V CA -0.889 61.199 62.300 -0.354 0.000 0.840 369 V CB 1.083 32.793 31.823 -0.188 0.000 0.994 369 V HN 0.660 nan 8.190 nan 0.000 0.431 370 H N 3.537 122.567 119.070 -0.066 0.000 2.673 370 H HA 0.417 4.973 4.556 -0.000 0.000 0.293 370 H C -0.485 174.767 175.328 -0.127 0.000 1.065 370 H CA -0.423 55.577 56.048 -0.080 0.000 1.236 370 H CB 1.852 31.574 29.762 -0.067 0.000 1.389 370 H HN 0.417 nan 8.280 nan 0.000 0.481 371 V N 5.009 124.887 119.914 -0.060 0.000 2.432 371 V HA 0.159 4.279 4.120 -0.000 0.000 0.271 371 V C 0.448 176.441 176.094 -0.169 0.000 1.046 371 V CA -0.280 61.943 62.300 -0.128 0.000 0.945 371 V CB 0.655 32.392 31.823 -0.143 0.000 0.992 371 V HN 0.520 nan 8.190 nan 0.000 0.471 372 K N 5.807 126.080 120.400 -0.212 0.000 2.502 372 K HA 0.541 4.861 4.320 -0.000 0.000 0.254 372 K C -1.346 175.122 176.600 -0.218 0.000 0.947 372 K CA -0.671 55.484 56.287 -0.219 0.000 0.834 372 K CB 2.378 34.729 32.500 -0.249 0.000 1.112 372 K HN 0.403 nan 8.250 nan 0.000 0.427 373 I N 2.487 122.889 120.570 -0.279 0.000 2.336 373 I HA 0.062 4.232 4.170 -0.000 0.000 0.292 373 I C 1.318 177.399 176.117 -0.060 0.000 0.991 373 I CA -0.335 60.830 61.300 -0.225 0.000 1.227 373 I CB 1.354 39.078 38.000 -0.461 0.000 1.366 373 I HN 0.561 nan 8.210 nan 0.000 0.466 374 S N 3.441 119.142 115.700 0.002 0.000 2.767 374 S HA 0.269 4.739 4.470 -0.000 0.000 0.253 374 S C 0.297 174.933 174.600 0.061 0.000 1.082 374 S CA -0.411 57.812 58.200 0.037 0.000 1.148 374 S CB -0.648 62.578 63.200 0.042 0.000 0.808 374 S HN 0.725 nan 8.310 nan 0.000 0.466 375 S N -0.834 114.926 115.700 0.099 0.000 2.570 375 S HA 0.723 5.193 4.470 -0.000 0.000 0.270 375 S C -3.559 171.110 174.600 0.114 0.000 1.149 375 S CA -1.504 56.734 58.200 0.064 0.000 0.837 375 S CB 1.128 64.468 63.200 0.234 0.000 1.124 375 S HN 0.127 nan 8.310 nan 0.000 0.465 376 P HA 0.410 nan 4.420 nan 0.000 0.272 376 P C -2.657 174.604 177.300 -0.065 0.000 1.240 376 P CA -1.181 61.786 63.100 -0.221 0.000 0.791 376 P CB -0.528 30.845 31.700 -0.545 0.000 0.978 377 P HA 0.086 nan 4.420 nan 0.000 0.268 377 P C -0.367 176.935 177.300 0.002 0.000 1.208 377 P CA 0.707 63.439 63.100 -0.613 0.000 0.777 377 P CB 0.171 31.357 31.700 -0.857 0.000 0.875 378 I N 1.819 122.399 120.570 0.015 0.000 2.337 378 I HA 0.298 4.468 4.170 -0.000 0.000 0.285 378 I C 0.868 176.908 176.117 -0.128 0.000 1.041 378 I CA -0.036 61.258 61.300 -0.010 0.000 1.199 378 I CB 0.938 38.925 38.000 -0.021 0.000 1.370 378 I HN 0.367 nan 8.210 nan 0.000 0.470 379 A N 5.468 128.151 122.820 -0.228 0.000 2.419 379 A HA 0.286 4.606 4.320 -0.000 0.000 0.233 379 A C 0.377 177.532 177.584 -0.716 0.000 1.217 379 A CA 0.191 51.974 52.037 -0.423 0.000 0.944 379 A CB 0.226 18.949 19.000 -0.461 0.000 1.025 379 A HN 0.604 nan 8.150 nan 0.000 0.524 380 H N -0.308 118.728 119.070 -0.056 0.000 2.690 380 H HA 0.404 4.960 4.556 -0.000 0.000 0.368 380 H C -2.894 172.399 175.328 -0.057 0.000 1.150 380 H CA -2.270 53.771 56.048 -0.011 0.000 1.174 380 H CB 1.125 30.878 29.762 -0.016 0.000 1.684 380 H HN -0.014 nan 8.280 nan 0.000 0.538 381 P HA -0.046 nan 4.420 nan 0.000 0.267 381 P C -0.057 177.118 177.300 -0.210 0.000 1.200 381 P CA -0.000 63.004 63.100 -0.161 0.000 0.772 381 P CB 0.609 32.115 31.700 -0.323 0.000 0.855 382 C N 3.024 122.109 119.300 -0.359 0.000 2.370 382 C HA 0.523 4.983 4.460 -0.000 0.000 0.354 382 C C 0.356 174.945 174.990 -0.668 0.000 1.218 382 C CA -0.204 58.636 59.018 -0.297 0.000 2.154 382 C CB -0.924 26.706 27.740 -0.182 0.000 2.391 382 C HN 0.533 nan 8.230 nan 0.000 0.540 383 F N 2.611 122.357 119.950 -0.340 0.000 2.772 383 F HA 0.338 4.865 4.527 -0.000 0.000 0.316 383 F C 0.036 175.470 175.800 -0.610 0.000 1.114 383 F CA -0.138 57.541 58.000 -0.535 0.000 1.191 383 F CB -0.018 38.554 39.000 -0.715 0.000 1.065 383 F HN 0.616 nan 8.300 nan 0.000 0.534 384 Y N -0.154 120.189 120.300 0.073 0.000 2.706 384 Y HA 0.647 5.197 4.550 -0.000 0.000 0.255 384 Y C 0.770 176.622 175.900 -0.080 0.000 1.163 384 Y CA -1.028 57.090 58.100 0.029 0.000 1.174 384 Y CB 0.864 39.336 38.460 0.021 0.000 1.200 384 Y HN -0.040 nan 8.280 nan 0.000 0.544 385 G N -0.629 108.150 108.800 -0.035 0.000 2.386 385 G HA2 0.170 4.130 3.960 -0.000 0.000 0.302 385 G HA3 0.170 4.130 3.960 -0.000 0.000 0.302 385 G C 0.150 174.927 174.900 -0.205 0.000 1.629 385 G CA -0.818 44.191 45.100 -0.153 0.000 0.917 385 G HN 0.080 nan 8.290 nan 0.000 0.676 386 I N 0.625 121.072 120.570 -0.205 0.000 2.315 386 I HA -0.101 4.069 4.170 -0.000 0.000 0.248 386 I C 2.543 178.352 176.117 -0.514 0.000 1.117 386 I CA 1.821 63.005 61.300 -0.192 0.000 1.404 386 I CB -0.395 37.578 38.000 -0.044 0.000 1.071 386 I HN 0.685 nan 8.210 nan 0.000 0.419 387 D N 1.173 121.031 120.400 -0.903 0.000 2.104 387 D HA -0.216 4.424 4.640 -0.000 0.000 0.194 387 D C 1.964 177.797 176.300 -0.779 0.000 0.994 387 D CA 2.296 55.378 54.000 -1.530 0.000 0.830 387 D CB -1.107 38.989 40.800 -1.173 0.000 0.959 387 D HN 0.398 nan 8.370 nan 0.000 0.452 388 T N -2.738 111.457 114.554 -0.599 0.000 3.014 388 T HA 0.033 4.383 4.350 -0.000 0.000 0.263 388 T C 1.271 175.843 174.700 -0.214 0.000 1.078 388 T CA 0.352 62.236 62.100 -0.360 0.000 1.135 388 T CB -0.257 68.405 68.868 -0.342 0.000 0.895 388 T HN 0.234 nan 8.240 nan 0.000 0.480 389 S N 0.419 115.993 115.700 -0.211 0.000 2.655 389 S HA 0.527 4.997 4.470 -0.000 0.000 0.265 389 S C -0.234 174.314 174.600 -0.086 0.000 1.240 389 S CA -0.271 57.835 58.200 -0.157 0.000 0.986 389 S CB 1.101 64.216 63.200 -0.142 0.000 0.985 389 S HN 0.499 nan 8.310 nan 0.000 0.562 390 T N -0.178 114.321 114.554 -0.091 0.000 2.942 390 T HA 0.355 4.705 4.350 -0.000 0.000 0.327 390 T C 0.140 174.691 174.700 -0.249 0.000 1.360 390 T CA -0.616 61.390 62.100 -0.157 0.000 1.055 390 T CB 0.761 69.492 68.868 -0.228 0.000 1.261 390 T HN 0.878 nan 8.240 nan 0.000 0.485 391 H N 1.535 120.391 119.070 -0.357 0.000 2.551 391 H HA 0.318 4.874 4.556 -0.000 0.000 0.266 391 H C 0.089 175.300 175.328 -0.194 0.000 0.964 391 H CA -0.157 55.603 56.048 -0.481 0.000 1.180 391 H CB 0.245 29.524 29.762 -0.806 0.000 1.408 391 H HN 0.502 nan 8.280 nan 0.000 0.563 392 E N 2.390 122.179 120.200 -0.684 0.000 2.383 392 E HA 0.070 4.420 4.350 -0.000 0.000 0.264 392 E C -0.181 176.304 176.600 -0.192 0.000 1.050 392 E CA -0.148 56.032 56.400 -0.366 0.000 0.896 392 E CB 1.409 30.895 29.700 -0.357 0.000 0.982 392 E HN 0.487 nan 8.360 nan 0.000 0.424 393 E N 1.571 121.706 120.200 -0.108 0.000 2.373 393 E HA 0.130 4.480 4.350 -0.000 0.000 0.267 393 E C -0.269 176.289 176.600 -0.070 0.000 1.032 393 E CA -0.099 56.263 56.400 -0.064 0.000 0.889 393 E CB 0.621 30.306 29.700 -0.024 0.000 0.984 393 E HN 0.217 nan 8.360 nan 0.000 0.425 394 L N 3.947 125.135 121.223 -0.058 0.000 2.276 394 L HA 0.194 4.534 4.340 -0.000 0.000 0.286 394 L C 1.203 178.059 176.870 -0.024 0.000 1.061 394 L CA -0.264 54.539 54.840 -0.061 0.000 0.807 394 L CB 0.709 42.718 42.059 -0.084 0.000 1.177 394 L HN 0.671 nan 8.230 nan 0.000 0.429 395 I N 3.209 123.757 120.570 -0.037 0.000 2.353 395 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 395 I C 2.355 178.515 176.117 0.071 0.000 1.119 395 I CA 1.645 62.917 61.300 -0.046 0.000 1.417 395 I CB 0.229 38.130 38.000 -0.164 0.000 1.078 395 I HN 0.757 nan 8.210 nan 0.000 0.421 396 A N -0.688 122.136 122.820 0.007 0.000 2.121 396 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 396 A C 2.398 179.949 177.584 -0.054 0.000 1.154 396 A CA 1.415 53.432 52.037 -0.033 0.000 0.679 396 A CB -0.924 18.005 19.000 -0.118 0.000 0.795 396 A HN 0.533 nan 8.150 nan 0.000 0.458 397 S N -0.100 115.573 115.700 -0.044 0.000 2.461 397 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 397 S C 1.600 176.187 174.600 -0.020 0.000 1.005 397 S CA 1.655 59.808 58.200 -0.078 0.000 0.942 397 S CB -0.229 62.922 63.200 -0.081 0.000 0.776 397 S HN 0.821 nan 8.310 nan 0.000 0.514 398 S N -1.249 114.484 115.700 0.054 0.000 2.728 398 S HA 0.377 4.847 4.470 -0.000 0.000 0.257 398 S C -0.292 174.197 174.600 -0.184 0.000 1.060 398 S CA -0.603 57.582 58.200 -0.026 0.000 1.126 398 S CB -0.060 63.133 63.200 -0.010 0.000 1.099 398 S HN 0.528 nan 8.310 nan 0.000 0.617 399 H N 2.605 121.661 119.070 -0.022 0.000 2.489 399 H HA 0.690 5.246 4.556 -0.000 0.000 0.343 399 H C 0.116 175.438 175.328 -0.010 0.000 1.086 399 H CA -0.421 55.624 56.048 -0.005 0.000 1.198 399 H CB 1.658 31.425 29.762 0.009 0.000 1.490 399 H HN 0.305 nan 8.280 nan 0.000 0.504 400 S N 0.867 116.604 115.700 0.062 0.000 2.600 400 S HA 0.036 4.505 4.470 -0.000 0.000 0.265 400 S C 1.402 176.061 174.600 0.099 0.000 1.325 400 S CA -0.656 57.573 58.200 0.048 0.000 1.002 400 S CB 0.794 64.012 63.200 0.030 0.000 0.921 400 S HN 0.395 nan 8.310 nan 0.000 0.554 401 V N 0.915 120.884 119.914 0.092 0.000 2.527 401 V HA -0.183 3.937 4.120 -0.000 0.000 0.255 401 V C 2.733 178.927 176.094 0.166 0.000 1.081 401 V CA 2.512 64.925 62.300 0.189 0.000 1.092 401 V CB -1.340 30.610 31.823 0.211 0.000 0.673 401 V HN 0.984 nan 8.190 nan 0.000 0.470 402 E N 0.692 120.960 120.200 0.113 0.000 2.051 402 E HA -0.161 4.189 4.350 -0.000 0.000 0.189 402 E C 2.120 178.781 176.600 0.101 0.000 0.979 402 E CA 1.486 57.941 56.400 0.091 0.000 0.803 402 E CB -0.256 29.482 29.700 0.065 0.000 0.761 402 E HN 0.675 nan 8.360 nan 0.000 0.451 403 E N 0.147 120.420 120.200 0.121 0.000 2.110 403 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 403 E C 2.216 178.937 176.600 0.200 0.000 0.988 403 E CA 1.173 57.677 56.400 0.173 0.000 0.804 403 E CB -0.184 29.636 29.700 0.199 0.000 0.745 403 E HN 0.338 nan 8.360 nan 0.000 0.458 404 I N 0.851 121.529 120.570 0.182 0.000 2.076 404 I HA -0.315 3.855 4.170 -0.000 0.000 0.237 404 I C 2.738 178.895 176.117 0.067 0.000 1.059 404 I CA 1.027 62.384 61.300 0.095 0.000 1.317 404 I CB -0.364 37.733 38.000 0.162 0.000 1.037 404 I HN 0.060 nan 8.210 nan 0.000 0.398 405 R N 0.934 121.485 120.500 0.085 0.000 2.159 405 R HA -0.275 4.065 4.340 -0.000 0.000 0.249 405 R C 2.228 178.545 176.300 0.028 0.000 1.136 405 R CA 2.220 58.348 56.100 0.046 0.000 0.951 405 R CB -0.615 29.719 30.300 0.057 0.000 0.876 405 R HN 0.548 nan 8.270 nan 0.000 0.440 406 Q N -0.593 119.233 119.800 0.042 0.000 2.124 406 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 406 Q C 1.991 178.003 176.000 0.021 0.000 0.977 406 Q CA 1.732 57.555 55.803 0.033 0.000 0.850 406 Q CB -0.108 28.658 28.738 0.048 0.000 0.901 406 Q HN 0.343 nan 8.270 nan 0.000 0.429 407 E N 1.481 121.693 120.200 0.020 0.000 2.072 407 E HA -0.155 4.194 4.350 -0.000 0.000 0.190 407 E C 1.814 178.399 176.600 -0.025 0.000 0.982 407 E CA 1.100 57.494 56.400 -0.009 0.000 0.803 407 E CB -0.237 29.430 29.700 -0.054 0.000 0.755 407 E HN 0.534 nan 8.360 nan 0.000 0.453 408 I N -3.279 117.274 120.570 -0.027 0.000 2.676 408 I HA 0.270 4.440 4.170 -0.000 0.000 0.259 408 I C 1.594 177.691 176.117 -0.034 0.000 1.194 408 I CA 0.831 62.109 61.300 -0.036 0.000 1.473 408 I CB -0.339 37.634 38.000 -0.045 0.000 1.096 408 I HN 0.228 nan 8.210 nan 0.000 0.443 409 G N 1.346 110.131 108.800 -0.025 0.000 2.136 409 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.242 409 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.242 409 G C 0.367 175.242 174.900 -0.042 0.000 0.989 409 G CA 0.021 45.105 45.100 -0.027 0.000 0.682 409 G HN 0.949 nan 8.290 nan 0.000 0.522 410 A N -0.338 122.455 122.820 -0.045 0.000 2.366 410 A HA 0.565 4.885 4.320 -0.000 0.000 0.249 410 A C 1.322 178.872 177.584 -0.057 0.000 1.084 410 A CA 0.763 52.759 52.037 -0.069 0.000 0.794 410 A CB 0.368 19.330 19.000 -0.065 0.000 1.034 410 A HN 0.159 nan 8.150 nan 0.000 0.491 411 D N -0.494 119.842 120.400 -0.106 0.000 2.103 411 D HA -0.009 4.631 4.640 -0.000 0.000 0.199 411 D C 1.011 177.357 176.300 0.077 0.000 0.978 411 D CA 2.235 56.206 54.000 -0.047 0.000 0.829 411 D CB -0.033 40.663 40.800 -0.172 0.000 0.981 411 D HN 0.776 nan 8.370 nan 0.000 0.464 412 T N -1.671 112.971 114.554 0.147 0.000 2.896 412 T HA 0.569 4.919 4.350 -0.000 0.000 0.297 412 T C -1.046 173.691 174.700 0.062 0.000 1.108 412 T CA -0.979 61.209 62.100 0.147 0.000 1.004 412 T CB 2.442 71.439 68.868 0.214 0.000 1.159 412 T HN -0.069 nan 8.240 nan 0.000 0.499 413 L N 1.042 122.280 121.223 0.025 0.000 2.410 413 L HA 0.827 5.167 4.340 -0.000 0.000 0.270 413 L C -1.081 175.763 176.870 -0.044 0.000 0.983 413 L CA -0.190 54.620 54.840 -0.051 0.000 0.822 413 L CB 2.294 44.328 42.059 -0.042 0.000 1.285 413 L HN 0.892 nan 8.230 nan 0.000 0.409 414 S N 4.390 120.004 115.700 -0.142 0.000 2.672 414 S HA 0.657 5.127 4.470 -0.000 0.000 0.291 414 S C -1.027 173.472 174.600 -0.168 0.000 1.145 414 S CA -0.287 57.881 58.200 -0.054 0.000 1.013 414 S CB 0.609 63.805 63.200 -0.006 0.000 1.017 414 S HN 0.397 nan 8.310 nan 0.000 0.487 415 F N 2.039 121.992 119.950 0.005 0.000 2.397 415 F HA 0.496 5.023 4.527 -0.000 0.000 0.331 415 F C 0.329 176.115 175.800 -0.022 0.000 1.090 415 F CA -0.964 57.031 58.000 -0.009 0.000 1.065 415 F CB 0.621 39.613 39.000 -0.013 0.000 1.184 415 F HN 0.304 nan 8.300 nan 0.000 0.499 416 L N 2.420 123.742 121.223 0.164 0.000 2.485 416 L HA 0.159 4.499 4.340 -0.000 0.000 0.275 416 L C 0.506 177.389 176.870 0.022 0.000 1.207 416 L CA 0.110 54.985 54.840 0.058 0.000 0.855 416 L CB 0.332 42.395 42.059 0.006 0.000 1.114 416 L HN 0.746 nan 8.230 nan 0.000 0.485 417 S N 3.087 118.782 115.700 -0.008 0.000 2.617 417 S HA 0.216 4.686 4.470 -0.000 0.000 0.259 417 S C 1.208 175.747 174.600 -0.102 0.000 1.301 417 S CA -0.264 57.910 58.200 -0.043 0.000 0.984 417 S CB 0.816 63.999 63.200 -0.027 0.000 0.954 417 S HN 0.440 nan 8.310 nan 0.000 0.572 418 V N 1.269 121.116 119.914 -0.111 0.000 2.453 418 V HA -0.070 4.050 4.120 -0.000 0.000 0.247 418 V C 2.513 178.550 176.094 -0.096 0.000 1.048 418 V CA 1.990 64.207 62.300 -0.138 0.000 1.049 418 V CB -1.356 30.407 31.823 -0.099 0.000 0.672 418 V HN 0.813 nan 8.190 nan 0.000 0.457 419 E N 1.140 121.301 120.200 -0.065 0.000 2.106 419 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 419 E C 2.326 178.890 176.600 -0.059 0.000 0.984 419 E CA 1.234 57.602 56.400 -0.052 0.000 0.806 419 E CB -0.882 28.795 29.700 -0.038 0.000 0.750 419 E HN 0.541 nan 8.360 nan 0.000 0.458 420 G N 1.019 109.784 108.800 -0.059 0.000 2.418 420 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 420 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 420 G C 1.507 176.364 174.900 -0.072 0.000 1.158 420 G CA 0.862 45.928 45.100 -0.056 0.000 0.771 420 G HN 0.252 nan 8.290 nan 0.000 0.545 421 L N 0.520 121.686 121.223 -0.095 0.000 2.012 421 L HA 0.056 4.396 4.340 -0.000 0.000 0.210 421 L C 2.643 179.450 176.870 -0.105 0.000 1.073 421 L CA 1.516 56.289 54.840 -0.112 0.000 0.748 421 L CB -0.633 41.315 42.059 -0.184 0.000 0.891 421 L HN 0.221 nan 8.230 nan 0.000 0.431 422 L N -0.705 120.462 121.223 -0.094 0.000 2.093 422 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 422 L C 2.643 179.457 176.870 -0.094 0.000 1.085 422 L CA 1.499 56.288 54.840 -0.085 0.000 0.755 422 L CB -0.484 41.541 42.059 -0.057 0.000 0.904 422 L HN 0.312 nan 8.230 nan 0.000 0.435 423 K N 0.003 120.354 120.400 -0.081 0.000 2.062 423 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 423 K C 2.054 178.601 176.600 -0.089 0.000 1.051 423 K CA 1.170 57.411 56.287 -0.077 0.000 0.941 423 K CB -0.205 32.258 32.500 -0.062 0.000 0.719 423 K HN 0.281 nan 8.250 nan 0.000 0.440 424 G N 1.278 110.023 108.800 -0.091 0.000 2.404 424 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 424 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 424 G C 1.486 176.312 174.900 -0.123 0.000 1.174 424 G CA 0.854 45.898 45.100 -0.093 0.000 0.780 424 G HN 0.222 nan 8.290 nan 0.000 0.537 425 I N 0.827 121.295 120.570 -0.170 0.000 2.202 425 I HA 0.037 4.207 4.170 -0.000 0.000 0.242 425 I C 2.107 178.081 176.117 -0.240 0.000 1.091 425 I CA 1.128 62.261 61.300 -0.279 0.000 1.368 425 I CB -0.481 37.238 38.000 -0.469 0.000 1.058 425 I HN 0.384 nan 8.210 nan 0.000 0.410 426 G N 1.806 110.493 108.800 -0.189 0.000 2.204 426 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 426 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 426 G C 0.149 174.958 174.900 -0.152 0.000 1.062 426 G CA -0.353 44.663 45.100 -0.141 0.000 0.798 426 G HN 0.303 nan 8.290 nan 0.000 0.496 427 R N -0.298 120.103 120.500 -0.166 0.000 2.537 427 R HA 0.288 4.628 4.340 -0.000 0.000 0.280 427 R C 1.197 177.386 176.300 -0.184 0.000 1.058 427 R CA -0.036 55.971 56.100 -0.154 0.000 1.057 427 R CB 0.422 30.699 30.300 -0.039 0.000 0.973 427 R HN 0.055 nan 8.270 nan 0.000 0.438 428 K N 2.519 122.711 120.400 -0.346 0.000 2.374 428 K HA 0.044 4.364 4.320 -0.000 0.000 0.196 428 K C -0.314 176.137 176.600 -0.247 0.000 1.023 428 K CA 0.187 56.304 56.287 -0.283 0.000 1.103 428 K CB 0.273 32.609 32.500 -0.273 0.000 0.848 428 K HN 0.416 nan 8.250 nan 0.000 0.528 429 Y N 1.698 121.994 120.300 -0.008 0.000 2.597 429 Y HA -0.053 4.497 4.550 -0.000 0.000 0.336 429 Y C 0.870 176.766 175.900 -0.008 0.000 1.216 429 Y CA -0.420 57.678 58.100 -0.003 0.000 1.463 429 Y CB 0.228 38.689 38.460 0.002 0.000 1.303 429 Y HN -0.076 nan 8.280 nan 0.000 0.576 430 D N 4.034 124.534 120.400 0.167 0.000 2.483 430 D HA 0.136 4.776 4.640 -0.000 0.000 0.220 430 D C -0.878 175.463 176.300 0.069 0.000 1.173 430 D CA 0.043 54.094 54.000 0.084 0.000 0.964 430 D CB -0.493 40.341 40.800 0.056 0.000 1.046 430 D HN 0.681 nan 8.370 nan 0.000 0.517 431 D N -0.733 119.703 120.400 0.060 0.000 2.755 431 D HA -0.040 4.600 4.640 -0.000 0.000 0.277 431 D C 0.285 176.603 176.300 0.029 0.000 1.261 431 D CA -0.531 53.491 54.000 0.036 0.000 0.759 431 D CB 0.376 41.193 40.800 0.028 0.000 1.279 431 D HN 0.084 nan 8.370 nan 0.000 0.420 432 S N -0.546 115.165 115.700 0.018 0.000 2.528 432 S HA -0.173 4.297 4.470 -0.000 0.000 0.244 432 S C 0.908 175.515 174.600 0.012 0.000 0.982 432 S CA 1.176 59.383 58.200 0.011 0.000 0.953 432 S CB -0.963 62.241 63.200 0.007 0.000 0.754 432 S HN 0.640 nan 8.310 nan 0.000 0.529 433 N N -1.186 117.527 118.700 0.022 0.000 2.301 433 N HA 0.155 4.895 4.740 -0.000 0.000 0.247 433 N C -0.370 175.168 175.510 0.045 0.000 1.347 433 N CA -0.028 53.037 53.050 0.025 0.000 0.844 433 N CB -0.147 38.355 38.487 0.025 0.000 1.332 433 N HN 0.265 nan 8.380 nan 0.000 0.494 434 C N 0.885 120.225 119.300 0.067 0.000 4.331 434 C HA -0.122 4.338 4.460 -0.000 0.000 0.293 434 C C 1.686 176.798 174.990 0.204 0.000 1.436 434 C CA 0.707 59.801 59.018 0.127 0.000 1.993 434 C CB -2.234 25.546 27.740 0.065 0.000 1.266 434 C HN 0.958 nan 8.230 nan 0.000 0.795 435 G N -0.178 108.684 108.800 0.104 0.000 2.221 435 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.265 435 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.265 435 G C -0.328 174.592 174.900 0.035 0.000 1.041 435 G CA 0.806 45.907 45.100 0.001 0.000 0.807 435 G HN 0.841 nan 8.290 nan 0.000 0.502 436 Q N -1.285 118.549 119.800 0.057 0.000 2.345 436 Q HA 0.560 4.900 4.340 -0.000 0.000 0.268 436 Q C 0.233 176.256 176.000 0.039 0.000 1.054 436 Q CA -0.750 55.098 55.803 0.075 0.000 0.835 436 Q CB 2.483 31.287 28.738 0.111 0.000 1.339 436 Q HN 0.504 nan 8.270 nan 0.000 0.447 437 C N 3.396 122.708 119.300 0.020 0.000 2.514 437 C HA 0.393 4.853 4.460 -0.000 0.000 0.392 437 C C 0.496 175.524 174.990 0.063 0.000 1.294 437 C CA -0.187 58.825 59.018 -0.009 0.000 1.957 437 C CB -0.991 26.696 27.740 -0.088 0.000 2.541 437 C HN 0.852 nan 8.230 nan 0.000 0.569 438 L N 5.777 127.036 121.223 0.060 0.000 3.358 438 L HA 0.260 4.600 4.340 -0.000 0.000 0.301 438 L C 1.843 178.724 176.870 0.018 0.000 1.276 438 L CA 0.089 55.054 54.840 0.208 0.000 1.028 438 L CB -0.656 41.564 42.059 0.267 0.000 1.421 438 L HN 0.848 nan 8.230 nan 0.000 0.604 439 A N 0.804 123.517 122.820 -0.178 0.000 1.883 439 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 439 A C 2.330 179.675 177.584 -0.398 0.000 1.186 439 A CA 2.179 53.950 52.037 -0.444 0.000 0.624 439 A CB -0.852 17.759 19.000 -0.649 0.000 0.822 439 A HN 0.719 nan 8.150 nan 0.000 0.444 440 C N -2.407 116.661 119.300 -0.387 0.000 2.456 440 C HA 0.176 4.636 4.460 -0.000 0.000 0.279 440 C C 2.154 176.979 174.990 -0.275 0.000 1.427 440 C CA 0.316 59.134 59.018 -0.334 0.000 1.778 440 C CB -1.980 25.481 27.740 -0.464 0.000 1.842 440 C HN 0.431 nan 8.230 nan 0.000 0.531 441 F N 2.610 122.582 119.950 0.038 0.000 2.274 441 F HA 0.086 4.613 4.527 -0.000 0.000 0.288 441 F C 2.858 178.745 175.800 0.144 0.000 1.069 441 F CA 1.568 59.590 58.000 0.038 0.000 1.343 441 F CB -1.292 37.707 39.000 -0.003 0.000 1.089 441 F HN 0.273 nan 8.300 nan 0.000 0.517 442 T N -3.362 111.352 114.554 0.266 0.000 3.031 442 T HA 0.408 4.758 4.350 -0.000 0.000 0.254 442 T C 1.895 176.501 174.700 -0.158 0.000 1.060 442 T CA 0.837 63.000 62.100 0.104 0.000 1.135 442 T CB 0.008 68.901 68.868 0.042 0.000 0.896 442 T HN 0.507 nan 8.240 nan 0.000 0.472 443 G N 1.336 109.846 108.800 -0.484 0.000 2.175 443 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 443 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 443 G C 0.058 174.728 174.900 -0.384 0.000 0.982 443 G CA 0.193 44.700 45.100 -0.989 0.000 0.641 443 G HN 0.786 nan 8.290 nan 0.000 0.527 444 K N 1.009 121.246 120.400 -0.271 0.000 2.244 444 K HA 0.518 4.838 4.320 -0.000 0.000 0.263 444 K C -0.376 176.164 176.600 -0.101 0.000 1.103 444 K CA -0.732 55.501 56.287 -0.091 0.000 0.966 444 K CB -0.047 32.422 32.500 -0.051 0.000 1.429 444 K HN 0.210 nan 8.250 nan 0.000 0.434 445 Y N 3.573 123.882 120.300 0.015 0.000 2.346 445 Y HA 0.106 4.656 4.550 -0.000 0.000 0.330 445 Y C -1.003 174.930 175.900 0.054 0.000 1.178 445 Y CA -1.848 56.306 58.100 0.090 0.000 1.331 445 Y CB 0.557 39.096 38.460 0.131 0.000 1.253 445 Y HN 0.553 nan 8.280 nan 0.000 0.529 446 P HA 0.013 nan 4.420 nan 0.000 0.249 446 P C -0.120 177.214 177.300 0.057 0.000 1.229 446 P CA 0.526 63.656 63.100 0.050 0.000 0.788 446 P CB 0.368 32.034 31.700 -0.057 0.000 1.072 447 T N -2.558 112.088 114.554 0.152 0.000 2.883 447 T HA 0.383 4.732 4.350 -0.000 0.000 0.296 447 T C -0.562 174.142 174.700 0.007 0.000 1.117 447 T CA -0.887 61.269 62.100 0.092 0.000 1.006 447 T CB 2.416 71.374 68.868 0.150 0.000 1.191 447 T HN -0.026 nan 8.240 nan 0.000 0.508 448 E N 1.986 122.099 120.200 -0.145 0.000 2.331 448 E HA 0.283 4.633 4.350 -0.000 0.000 0.272 448 E C -0.701 175.487 176.600 -0.687 0.000 1.036 448 E CA -0.717 55.478 56.400 -0.341 0.000 0.864 448 E CB 0.710 30.235 29.700 -0.293 0.000 1.035 448 E HN 0.555 nan 8.360 nan 0.000 0.408 449 I N 3.741 123.921 120.570 -0.651 0.000 2.328 449 I HA 0.180 4.350 4.170 -0.000 0.000 0.287 449 I C -0.174 175.570 176.117 -0.622 0.000 1.012 449 I CA -0.986 59.844 61.300 -0.783 0.000 1.195 449 I CB -0.603 36.842 38.000 -0.926 0.000 1.350 449 I HN 0.453 nan 8.210 nan 0.000 0.464 450 Y N 3.858 124.006 120.300 -0.254 0.000 2.258 450 Y HA 0.080 4.630 4.550 -0.000 0.000 0.345 450 Y C 1.748 177.533 175.900 -0.192 0.000 1.303 450 Y CA -0.148 57.846 58.100 -0.177 0.000 1.537 450 Y CB 0.407 38.790 38.460 -0.129 0.000 1.383 450 Y HN 0.511 nan 8.280 nan 0.000 0.606 451 Q N 0.077 119.909 119.800 0.053 0.000 2.269 451 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 451 Q C 0.868 176.854 176.000 -0.025 0.000 0.946 451 Q CA 1.247 57.038 55.803 -0.020 0.000 0.877 451 Q CB 0.031 28.763 28.738 -0.009 0.000 0.963 451 Q HN 0.928 nan 8.270 nan 0.000 0.472 452 D N -1.261 119.137 120.400 -0.004 0.000 2.317 452 D HA -0.057 4.583 4.640 -0.000 0.000 0.211 452 D C 0.040 176.322 176.300 -0.029 0.000 0.966 452 D CA 0.306 54.294 54.000 -0.021 0.000 0.876 452 D CB -0.115 40.667 40.800 -0.030 0.000 0.927 452 D HN -0.150 nan 8.370 nan 0.000 0.519 453 T N 1.492 116.023 114.554 -0.038 0.000 2.822 453 T HA 0.215 4.565 4.350 -0.000 0.000 0.288 453 T C 0.488 175.144 174.700 -0.074 0.000 0.991 453 T CA -0.148 61.899 62.100 -0.089 0.000 1.176 453 T CB 0.625 69.332 68.868 -0.268 0.000 0.951 453 T HN 0.205 nan 8.240 nan 0.000 0.526 454 V N 2.993 122.894 119.914 -0.022 0.000 2.743 454 V HA 0.553 4.673 4.120 -0.000 0.000 0.301 454 V C 0.376 176.531 176.094 0.101 0.000 1.057 454 V CA -1.324 60.981 62.300 0.007 0.000 1.006 454 V CB 0.656 32.452 31.823 -0.046 0.000 1.024 454 V HN 0.722 nan 8.190 nan 0.000 0.473 455 L N 4.278 125.560 121.223 0.099 0.000 2.485 455 L HA 0.184 4.524 4.340 -0.000 0.000 0.275 455 L C -1.182 175.649 176.870 -0.065 0.000 1.207 455 L CA -0.827 54.046 54.840 0.055 0.000 0.855 455 L CB 0.518 42.562 42.059 -0.025 0.000 1.114 455 L HN 0.517 nan 8.230 nan 0.000 0.485 456 P HA -0.242 nan 4.420 nan 0.000 0.217 456 P C 1.343 178.655 177.300 0.019 0.000 1.151 456 P CA 1.537 64.641 63.100 0.008 0.000 0.849 456 P CB -0.152 31.543 31.700 -0.008 0.000 0.787 457 H N -1.441 117.647 119.070 0.029 0.000 2.423 457 H HA -0.006 4.549 4.556 -0.000 0.000 0.297 457 H C 1.449 176.796 175.328 0.032 0.000 1.075 457 H CA 0.968 57.044 56.048 0.048 0.000 1.342 457 H CB -1.081 28.735 29.762 0.090 0.000 1.395 457 H HN -0.039 nan 8.280 nan 0.000 0.530 458 V N 1.504 121.068 119.914 -0.583 0.000 3.026 458 V HA -0.147 3.973 4.120 -0.000 0.000 0.265 458 V C 1.113 177.124 176.094 -0.139 0.000 1.121 458 V CA 1.235 63.290 62.300 -0.407 0.000 1.142 458 V CB -0.600 30.997 31.823 -0.376 0.000 0.730 458 V HN 0.371 nan 8.190 nan 0.000 0.503 459 K N 0.000 120.350 120.400 -0.083 0.000 2.780 459 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 459 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 459 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 459 K HN 0.000 nan 8.250 nan 0.000 0.543