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 3dyc_1_A DATA FIRST_RESID 4 DATA SEQUENCE MPVLENRAAQ GDITAPGGAR RLTGDQTAAL RDSLSDKPAK NIILLIGDGM DATA SEQUENCE GDSEITAARN YAEGAGGFFK GIDALPLTGQ YTHYALNKKT GKPDYVTDSA DATA SEQUENCE ASATAWSTGV KTYNGALGVD IHEKDHPTIL EMAKAAGLAT GNVSTAELQD DATA SEQUENCE ATPAALVAHV TSRKcYGPSA TSEKcPGNAL EKGGKGSITE QLLNARADVT DATA SEQUENCE LGGGAKTFAE TATAGEWQGK TLREQAQARG YQLVSDAASL NSVTEANQQK DATA SEQUENCE PLLGLFADGN MPVRWLGPKA TYHGNIDKPA VTcTPNPQRN DSVPTLAQMT DATA SEQUENCE DKAIELLSKN EKGFFLQVYG ASIDKQDHAA NPcGQIGETV DLDEAVQRAL DATA SEQUENCE EFAKKEGNTL VIVTADHAHA SQIVAPDTKA PGLTQALNTK DGAVMVMSYG DATA SEQUENCE NSEEDSQEHT GSQLRIAAYG PHAANVVGLT DQTDLFYTMK AALGLK 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.423 176.300 0.206 0.000 1.140 4 M CA 0.000 55.325 55.300 0.041 0.000 0.988 4 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 5 P HA 0.381 nan 4.420 nan 0.000 0.279 5 P C -0.718 176.722 177.300 0.233 0.000 1.239 5 P CA -0.534 62.664 63.100 0.163 0.000 0.789 5 P CB 0.996 32.747 31.700 0.086 0.000 0.933 6 V N 1.102 121.064 119.914 0.080 0.000 2.567 6 V HA 0.254 4.374 4.120 0.001 0.000 0.289 6 V C 0.187 176.309 176.094 0.047 0.000 1.049 6 V CA -1.129 61.163 62.300 -0.015 0.000 0.969 6 V CB 0.659 32.357 31.823 -0.209 0.000 0.995 6 V HN 0.190 nan 8.190 nan 0.000 0.471 7 L N 4.803 126.079 121.223 0.089 0.000 2.698 7 L HA 0.136 4.477 4.340 0.001 0.000 0.272 7 L C 1.684 178.617 176.870 0.105 0.000 1.154 7 L CA 0.784 55.683 54.840 0.098 0.000 0.964 7 L CB -0.722 41.434 42.059 0.162 0.000 1.272 7 L HN 0.803 nan 8.230 nan 0.000 0.483 8 E N 2.386 122.592 120.200 0.011 0.000 2.047 8 E HA -0.129 4.221 4.350 0.001 0.000 0.191 8 E C 0.412 176.962 176.600 -0.083 0.000 0.987 8 E CA 0.947 57.347 56.400 -0.000 0.000 0.799 8 E CB 0.077 29.760 29.700 -0.028 0.000 0.752 8 E HN 0.658 nan 8.360 nan 0.000 0.449 9 N N -0.791 117.707 118.700 -0.336 0.000 2.648 9 N HA 0.107 4.848 4.740 0.001 0.000 0.272 9 N C -0.758 174.240 175.510 -0.853 0.000 1.118 9 N CA -0.196 52.417 53.050 -0.728 0.000 0.973 9 N CB 0.980 39.266 38.487 -0.335 0.000 1.565 9 N HN -0.210 nan 8.380 nan 0.000 0.542 10 R N 1.920 121.481 120.500 -1.564 0.000 2.700 10 R HA 0.380 4.721 4.340 0.001 0.000 0.399 10 R C -0.131 175.935 176.300 -0.390 0.000 1.115 10 R CA -0.357 55.327 56.100 -0.692 0.000 1.058 10 R CB 0.832 30.943 30.300 -0.315 0.000 1.389 10 R HN 0.477 nan 8.270 nan 0.000 0.582 11 A N 1.052 123.634 122.820 -0.398 0.000 2.327 11 A HA 0.561 4.881 4.320 0.001 0.000 0.255 11 A C 0.420 177.948 177.584 -0.093 0.000 1.099 11 A CA -0.244 51.730 52.037 -0.106 0.000 0.801 11 A CB 0.298 19.263 19.000 -0.058 0.000 1.062 11 A HN 0.374 nan 8.150 nan 0.000 0.496 12 A N 0.117 122.909 122.820 -0.046 0.000 2.546 12 A HA 0.287 4.607 4.320 0.001 0.000 0.243 12 A C 0.898 178.451 177.584 -0.052 0.000 1.063 12 A CA -0.077 51.934 52.037 -0.043 0.000 0.757 12 A CB 0.085 19.068 19.000 -0.028 0.000 0.991 12 A HN 0.766 nan 8.150 nan 0.000 0.503 13 Q N 1.238 121.007 119.800 -0.052 0.000 2.435 13 Q HA 0.126 4.466 4.340 0.001 0.000 0.207 13 Q C 1.070 177.047 176.000 -0.039 0.000 0.956 13 Q CA 1.202 56.974 55.803 -0.052 0.000 0.917 13 Q CB 0.434 29.141 28.738 -0.052 0.000 0.997 13 Q HN 0.998 nan 8.270 nan 0.000 0.497 14 G N -0.275 108.506 108.800 -0.032 0.000 2.929 14 G HA2 -0.012 3.948 3.960 0.001 0.000 0.123 14 G HA3 -0.012 3.948 3.960 0.001 0.000 0.123 14 G C -1.478 173.409 174.900 -0.023 0.000 1.212 14 G CA -0.449 44.635 45.100 -0.026 0.000 1.238 14 G HN 0.079 nan 8.290 nan 0.000 0.617 15 D N 0.999 121.388 120.400 -0.020 0.000 2.352 15 D HA 0.291 4.931 4.640 0.001 0.000 0.245 15 D C 1.340 177.630 176.300 -0.017 0.000 1.224 15 D CA -0.588 53.402 54.000 -0.017 0.000 0.879 15 D CB 0.860 41.651 40.800 -0.015 0.000 1.057 15 D HN 0.036 nan 8.370 nan 0.000 0.491 16 I N 3.122 123.682 120.570 -0.017 0.000 2.502 16 I HA -0.227 3.944 4.170 0.001 0.000 0.258 16 I C 2.342 178.451 176.117 -0.013 0.000 1.172 16 I CA 1.403 62.693 61.300 -0.015 0.000 1.430 16 I CB -0.747 37.243 38.000 -0.016 0.000 1.086 16 I HN 0.574 nan 8.210 nan 0.000 0.440 17 T N -2.806 111.741 114.554 -0.012 0.000 3.065 17 T HA 0.430 4.780 4.350 0.001 0.000 0.252 17 T C 0.845 175.539 174.700 -0.010 0.000 1.099 17 T CA 0.244 62.337 62.100 -0.011 0.000 1.063 17 T CB -0.110 68.752 68.868 -0.010 0.000 0.948 17 T HN 0.186 nan 8.240 nan 0.000 0.506 18 A N 2.208 125.021 122.820 -0.011 0.000 2.294 18 A HA 0.731 5.052 4.320 0.001 0.000 0.330 18 A C -2.720 174.857 177.584 -0.010 0.000 1.133 18 A CA -2.187 49.844 52.037 -0.010 0.000 0.836 18 A CB 0.299 19.293 19.000 -0.011 0.000 1.190 18 A HN 0.174 nan 8.150 nan 0.000 0.492 19 P HA 0.248 nan 4.420 nan 0.000 0.262 19 P C 1.003 178.297 177.300 -0.011 0.000 1.182 19 P CA 1.981 65.076 63.100 -0.009 0.000 0.761 19 P CB 0.532 32.227 31.700 -0.008 0.000 0.795 20 G N 2.844 111.637 108.800 -0.011 0.000 2.205 20 G HA2 -0.288 3.672 3.960 0.001 0.000 0.261 20 G HA3 -0.288 3.672 3.960 0.001 0.000 0.261 20 G C 1.260 176.150 174.900 -0.017 0.000 0.980 20 G CA 0.320 45.411 45.100 -0.014 0.000 0.632 20 G HN 0.747 nan 8.290 nan 0.000 0.533 21 G N 0.244 109.035 108.800 -0.016 0.000 2.484 21 G HA2 0.338 4.298 3.960 0.001 0.000 0.218 21 G HA3 0.338 4.298 3.960 0.001 0.000 0.218 21 G C 1.540 176.428 174.900 -0.020 0.000 1.130 21 G CA 1.916 47.005 45.100 -0.018 0.000 0.784 21 G HN 1.601 nan 8.290 nan 0.000 0.543 22 A N -0.079 122.731 122.820 -0.018 0.000 2.348 22 A HA 0.419 4.740 4.320 0.001 0.000 0.224 22 A C 1.197 178.769 177.584 -0.019 0.000 1.227 22 A CA -0.499 51.527 52.037 -0.017 0.000 0.885 22 A CB 0.038 19.031 19.000 -0.012 0.000 0.933 22 A HN 0.276 nan 8.150 nan 0.000 0.506 23 R N 0.214 120.701 120.500 -0.022 0.000 2.585 23 R HA 0.128 4.469 4.340 0.001 0.000 0.275 23 R C 0.620 176.898 176.300 -0.038 0.000 1.018 23 R CA 0.210 56.295 56.100 -0.025 0.000 1.072 23 R CB 0.368 30.653 30.300 -0.025 0.000 0.953 23 R HN 0.379 nan 8.270 nan 0.000 0.419 24 R N 2.055 122.532 120.500 -0.038 0.000 2.290 24 R HA 0.183 4.524 4.340 0.001 0.000 0.197 24 R C 0.133 176.388 176.300 -0.076 0.000 0.913 24 R CA 0.260 56.323 56.100 -0.062 0.000 1.040 24 R CB 0.335 30.611 30.300 -0.041 0.000 0.992 24 R HN 0.383 nan 8.270 nan 0.000 0.500 25 L N 0.456 121.649 121.223 -0.050 0.000 2.334 25 L HA 0.284 4.624 4.340 0.001 0.000 0.275 25 L C 1.185 178.029 176.870 -0.044 0.000 1.036 25 L CA -0.368 54.444 54.840 -0.046 0.000 0.807 25 L CB 1.937 43.980 42.059 -0.027 0.000 1.231 25 L HN 0.041 nan 8.230 nan 0.000 0.438 26 T N -2.520 112.007 114.554 -0.044 0.000 3.054 26 T HA 0.481 4.831 4.350 0.001 0.000 0.255 26 T C 0.494 175.177 174.700 -0.027 0.000 1.035 26 T CA 0.169 62.246 62.100 -0.038 0.000 0.941 26 T CB 0.545 69.387 68.868 -0.044 0.000 1.026 26 T HN 0.824 nan 8.240 nan 0.000 0.533 27 G N 0.403 109.189 108.800 -0.024 0.000 2.320 27 G HA2 0.367 4.327 3.960 0.001 0.000 0.296 27 G HA3 0.367 4.327 3.960 0.001 0.000 0.296 27 G C -2.075 172.817 174.900 -0.013 0.000 1.306 27 G CA -0.843 44.247 45.100 -0.017 0.000 0.836 27 G HN 0.203 nan 8.290 nan 0.000 0.517 28 D N -0.527 119.867 120.400 -0.009 0.000 2.488 28 D HA 0.309 4.950 4.640 0.001 0.000 0.238 28 D C 1.234 177.531 176.300 -0.005 0.000 1.138 28 D CA 0.288 54.284 54.000 -0.006 0.000 0.873 28 D CB 0.864 41.661 40.800 -0.005 0.000 1.183 28 D HN 0.224 nan 8.370 nan 0.000 0.458 29 Q N 1.713 121.512 119.800 -0.002 0.000 2.352 29 Q HA 0.002 4.342 4.340 0.001 0.000 0.212 29 Q C 1.811 177.813 176.000 0.003 0.000 0.888 29 Q CA 0.315 56.119 55.803 0.001 0.000 0.934 29 Q CB 0.136 28.877 28.738 0.005 0.000 1.093 29 Q HN 0.589 nan 8.270 nan 0.000 0.523 30 T N 1.755 116.310 114.554 0.001 0.000 2.597 30 T HA -0.256 4.094 4.350 0.001 0.000 0.267 30 T C 1.873 176.573 174.700 -0.000 0.000 1.053 30 T CA 2.108 64.209 62.100 0.001 0.000 1.165 30 T CB -0.303 68.565 68.868 -0.000 0.000 0.863 30 T HN 0.424 nan 8.240 nan 0.000 0.427 31 A N 1.467 124.286 122.820 -0.001 0.000 1.883 31 A HA 0.107 4.428 4.320 0.001 0.000 0.217 31 A C 2.683 180.267 177.584 -0.000 0.000 1.186 31 A CA 2.093 54.129 52.037 -0.002 0.000 0.624 31 A CB -1.200 17.798 19.000 -0.003 0.000 0.822 31 A HN 0.565 nan 8.150 nan 0.000 0.444 32 A N -1.069 121.753 122.820 0.003 0.000 1.930 32 A HA 0.029 4.350 4.320 0.001 0.000 0.217 32 A C 2.085 179.676 177.584 0.012 0.000 1.175 32 A CA 1.656 53.699 52.037 0.009 0.000 0.627 32 A CB -0.490 18.517 19.000 0.012 0.000 0.815 32 A HN 0.460 nan 8.150 nan 0.000 0.443 33 L N -0.343 120.886 121.223 0.009 0.000 2.056 33 L HA -0.036 4.305 4.340 0.001 0.000 0.207 33 L C 2.478 179.347 176.870 -0.003 0.000 1.078 33 L CA 1.596 56.441 54.840 0.008 0.000 0.749 33 L CB -0.633 41.432 42.059 0.009 0.000 0.901 33 L HN 0.321 nan 8.230 nan 0.000 0.433 34 R N -0.483 120.013 120.500 -0.005 0.000 2.117 34 R HA -0.173 4.167 4.340 0.001 0.000 0.243 34 R C 1.338 177.627 176.300 -0.019 0.000 1.143 34 R CA 1.532 57.625 56.100 -0.013 0.000 0.968 34 R CB -0.303 29.991 30.300 -0.011 0.000 0.863 34 R HN 0.421 nan 8.270 nan 0.000 0.444 35 D N -0.793 119.599 120.400 -0.013 0.000 2.363 35 D HA 0.000 4.641 4.640 0.001 0.000 0.220 35 D C 1.054 177.338 176.300 -0.026 0.000 0.994 35 D CA 0.708 54.698 54.000 -0.017 0.000 0.890 35 D CB 0.325 41.122 40.800 -0.004 0.000 0.906 35 D HN 0.025 nan 8.370 nan 0.000 0.530 36 S N -0.351 115.334 115.700 -0.024 0.000 2.524 36 S HA 0.170 4.640 4.470 0.001 0.000 0.216 36 S C 0.893 175.445 174.600 -0.080 0.000 0.987 36 S CA -0.162 58.012 58.200 -0.043 0.000 0.909 36 S CB 0.604 63.803 63.200 -0.002 0.000 0.781 36 S HN 0.190 nan 8.310 nan 0.000 0.521 37 L N 2.264 123.447 121.223 -0.067 0.000 2.259 37 L HA 0.498 4.838 4.340 0.001 0.000 0.288 37 L C 0.011 176.820 176.870 -0.103 0.000 1.051 37 L CA -0.312 54.480 54.840 -0.081 0.000 0.824 37 L CB 1.032 43.057 42.059 -0.056 0.000 1.206 37 L HN 0.019 nan 8.230 nan 0.000 0.429 38 S N 1.702 117.317 115.700 -0.143 0.000 2.557 38 S HA 0.330 4.800 4.470 0.001 0.000 0.291 38 S C -0.118 174.329 174.600 -0.255 0.000 1.116 38 S CA -0.785 57.318 58.200 -0.162 0.000 0.992 38 S CB 1.452 64.562 63.200 -0.151 0.000 1.028 38 S HN 0.709 nan 8.310 nan 0.000 0.484 39 D N 3.534 123.773 120.400 -0.268 0.000 2.525 39 D HA 0.120 4.760 4.640 0.001 0.000 0.229 39 D C 0.330 176.417 176.300 -0.355 0.000 1.202 39 D CA -0.410 53.313 54.000 -0.462 0.000 0.828 39 D CB -0.004 40.624 40.800 -0.287 0.000 1.008 39 D HN 0.671 nan 8.370 nan 0.000 0.493 40 K N 0.121 120.392 120.400 -0.216 0.000 2.102 40 K HA 0.451 4.772 4.320 0.001 0.000 0.244 40 K C -2.664 173.956 176.600 0.033 0.000 1.021 40 K CA -1.544 54.700 56.287 -0.072 0.000 0.913 40 K CB 0.139 32.605 32.500 -0.057 0.000 1.062 40 K HN -0.258 nan 8.250 nan 0.000 0.485 41 P HA -0.004 nan 4.420 nan 0.000 0.268 41 P C -1.193 176.150 177.300 0.071 0.000 1.205 41 P CA -0.044 63.120 63.100 0.107 0.000 0.771 41 P CB 0.831 32.559 31.700 0.047 0.000 0.858 42 A N 3.368 126.230 122.820 0.071 0.000 2.309 42 A HA 0.164 4.484 4.320 0.001 0.000 0.290 42 A C 1.414 178.978 177.584 -0.033 0.000 1.206 42 A CA -0.336 51.707 52.037 0.009 0.000 0.850 42 A CB -0.027 18.972 19.000 -0.001 0.000 1.118 42 A HN 0.598 nan 8.150 nan 0.000 0.523 43 K N 2.192 122.562 120.400 -0.050 0.000 2.062 43 K HA -0.048 4.272 4.320 0.001 0.000 0.205 43 K C 0.052 176.562 176.600 -0.149 0.000 1.051 43 K CA 1.053 57.301 56.287 -0.065 0.000 0.941 43 K CB -0.037 32.438 32.500 -0.042 0.000 0.719 43 K HN 0.826 nan 8.250 nan 0.000 0.440 44 N N -0.115 118.442 118.700 -0.239 0.000 2.380 44 N HA 0.383 5.123 4.740 0.001 0.000 0.290 44 N C -1.034 174.286 175.510 -0.316 0.000 1.236 44 N CA -0.522 52.221 53.050 -0.512 0.000 0.780 44 N CB 2.001 39.831 38.487 -1.094 0.000 1.438 44 N HN -0.016 nan 8.380 nan 0.000 0.491 45 I N 1.208 121.577 120.570 -0.335 0.000 2.569 45 I HA 0.405 4.575 4.170 0.001 0.000 0.290 45 I C -0.824 175.149 176.117 -0.239 0.000 1.088 45 I CA -0.527 60.662 61.300 -0.186 0.000 1.047 45 I CB 2.227 40.187 38.000 -0.066 0.000 1.237 45 I HN 0.262 nan 8.210 nan 0.000 0.421 46 I N 6.807 127.294 120.570 -0.138 0.000 2.382 46 I HA 0.307 4.478 4.170 0.001 0.000 0.285 46 I C -0.923 175.092 176.117 -0.170 0.000 1.007 46 I CA -0.721 60.499 61.300 -0.135 0.000 1.142 46 I CB 1.828 39.830 38.000 0.003 0.000 1.289 46 I HN 0.276 nan 8.210 nan 0.000 0.453 47 L N 8.423 129.485 121.223 -0.269 0.000 2.280 47 L HA 0.496 4.836 4.340 0.001 0.000 0.287 47 L C -0.941 175.824 176.870 -0.175 0.000 1.023 47 L CA -0.212 54.499 54.840 -0.216 0.000 0.819 47 L CB 0.802 42.729 42.059 -0.219 0.000 1.212 47 L HN 0.365 nan 8.230 nan 0.000 0.420 48 L N 6.485 127.612 121.223 -0.159 0.000 2.296 48 L HA 0.501 4.841 4.340 0.001 0.000 0.286 48 L C -0.391 176.383 176.870 -0.160 0.000 1.023 48 L CA -0.457 54.304 54.840 -0.132 0.000 0.812 48 L CB 1.576 43.558 42.059 -0.127 0.000 1.223 48 L HN 0.493 nan 8.230 nan 0.000 0.421 49 I N 2.458 122.970 120.570 -0.096 0.000 2.389 49 I HA 0.373 4.544 4.170 0.001 0.000 0.288 49 I C 0.632 176.722 176.117 -0.044 0.000 0.999 49 I CA -0.259 60.990 61.300 -0.084 0.000 1.129 49 I CB 1.857 39.870 38.000 0.023 0.000 1.288 49 I HN 0.603 nan 8.210 nan 0.000 0.444 50 G N 4.711 113.446 108.800 -0.108 0.000 2.356 50 G HA2 0.172 4.132 3.960 0.001 0.000 0.312 50 G HA3 0.172 4.132 3.960 0.001 0.000 0.312 50 G C -0.285 174.549 174.900 -0.110 0.000 1.096 50 G CA -0.300 44.714 45.100 -0.143 0.000 0.950 50 G HN 0.584 nan 8.290 nan 0.000 0.428 51 D N 2.143 122.486 120.400 -0.096 0.000 2.382 51 D HA 0.314 4.955 4.640 0.001 0.000 0.259 51 D C 1.507 177.718 176.300 -0.149 0.000 1.224 51 D CA 1.289 55.264 54.000 -0.041 0.000 0.894 51 D CB 0.768 41.631 40.800 0.106 0.000 1.127 51 D HN 0.794 nan 8.370 nan 0.000 0.487 52 G N 4.237 112.824 108.800 -0.354 0.000 2.168 52 G HA2 -0.325 3.636 3.960 0.001 0.000 0.263 52 G HA3 -0.325 3.636 3.960 0.001 0.000 0.263 52 G C 0.779 175.605 174.900 -0.123 0.000 0.977 52 G CA 0.422 45.374 45.100 -0.246 0.000 0.659 52 G HN 0.581 nan 8.290 nan 0.000 0.533 53 M N 2.277 121.787 119.600 -0.149 0.000 3.596 53 M HA 0.417 4.898 4.480 0.001 0.000 0.212 53 M C 1.234 177.491 176.300 -0.073 0.000 1.519 53 M CA 0.558 55.792 55.300 -0.110 0.000 1.670 53 M CB -0.780 31.737 32.600 -0.138 0.000 1.113 53 M HN 0.302 nan 8.290 nan 0.000 0.565 54 G N 0.931 109.714 108.800 -0.028 0.000 2.653 54 G HA2 0.043 4.003 3.960 0.001 0.000 0.265 54 G HA3 0.043 4.003 3.960 0.001 0.000 0.265 54 G C 0.340 175.253 174.900 0.022 0.000 1.237 54 G CA -0.468 44.644 45.100 0.020 0.000 0.946 54 G HN 0.633 nan 8.290 nan 0.000 0.522 55 D N -0.602 119.824 120.400 0.043 0.000 2.149 55 D HA -0.169 4.471 4.640 0.001 0.000 0.198 55 D C 2.477 178.801 176.300 0.039 0.000 0.990 55 D CA 1.615 55.639 54.000 0.041 0.000 0.839 55 D CB 0.092 40.922 40.800 0.051 0.000 0.948 55 D HN 0.316 nan 8.370 nan 0.000 0.460 56 S N 0.567 116.289 115.700 0.037 0.000 2.359 56 S HA -0.194 4.277 4.470 0.001 0.000 0.224 56 S C 1.792 176.403 174.600 0.018 0.000 1.035 56 S CA 1.314 59.528 58.200 0.025 0.000 1.018 56 S CB 0.049 63.259 63.200 0.017 0.000 0.876 56 S HN 0.069 nan 8.310 nan 0.000 0.448 57 E N 1.157 121.363 120.200 0.010 0.000 2.077 57 E HA -0.019 4.332 4.350 0.001 0.000 0.193 57 E C 1.944 178.557 176.600 0.023 0.000 0.989 57 E CA 1.230 57.627 56.400 -0.004 0.000 0.800 57 E CB -0.339 29.341 29.700 -0.033 0.000 0.746 57 E HN 0.587 nan 8.360 nan 0.000 0.452 58 I N 0.509 121.099 120.570 0.033 0.000 2.179 58 I HA -0.280 3.890 4.170 0.001 0.000 0.242 58 I C 1.986 178.202 176.117 0.164 0.000 1.088 58 I CA 1.458 62.814 61.300 0.094 0.000 1.357 58 I CB -0.498 37.543 38.000 0.068 0.000 1.051 58 I HN 0.138 nan 8.210 nan 0.000 0.409 59 T N 0.789 115.401 114.554 0.096 0.000 2.821 59 T HA -0.109 4.241 4.350 0.001 0.000 0.267 59 T C 2.055 176.803 174.700 0.080 0.000 1.046 59 T CA 1.340 63.487 62.100 0.078 0.000 1.139 59 T CB -0.292 68.606 68.868 0.051 0.000 0.871 59 T HN 0.466 nan 8.240 nan 0.000 0.454 60 A N 1.551 124.417 122.820 0.077 0.000 1.873 60 A HA 0.208 4.529 4.320 0.001 0.000 0.215 60 A C 2.672 180.341 177.584 0.143 0.000 1.186 60 A CA 1.739 53.827 52.037 0.085 0.000 0.616 60 A CB -1.162 17.865 19.000 0.045 0.000 0.823 60 A HN 0.495 nan 8.150 nan 0.000 0.442 61 A N -0.346 122.575 122.820 0.168 0.000 1.883 61 A HA -0.194 4.127 4.320 0.001 0.000 0.217 61 A C 2.280 180.034 177.584 0.284 0.000 1.186 61 A CA 1.810 54.010 52.037 0.271 0.000 0.624 61 A CB -0.556 18.620 19.000 0.293 0.000 0.822 61 A HN 0.540 nan 8.150 nan 0.000 0.444 62 R N -0.409 120.178 120.500 0.145 0.000 2.080 62 R HA -0.189 4.151 4.340 0.001 0.000 0.236 62 R C 1.970 178.203 176.300 -0.111 0.000 1.137 62 R CA 1.860 57.784 56.100 -0.293 0.000 0.943 62 R CB -0.408 29.730 30.300 -0.270 0.000 0.846 62 R HN 0.538 nan 8.270 nan 0.000 0.431 63 N N -0.108 118.596 118.700 0.006 0.000 2.060 63 N HA -0.245 4.495 4.740 0.001 0.000 0.195 63 N C 1.493 177.040 175.510 0.062 0.000 1.028 63 N CA 1.605 54.672 53.050 0.028 0.000 0.861 63 N CB -0.607 37.916 38.487 0.059 0.000 1.029 63 N HN 0.359 nan 8.380 nan 0.000 0.428 64 Y N 0.477 120.799 120.300 0.036 0.000 2.206 64 Y HA 0.087 4.638 4.550 0.001 0.000 0.292 64 Y C 2.170 178.123 175.900 0.089 0.000 1.123 64 Y CA 1.659 59.806 58.100 0.078 0.000 1.142 64 Y CB -0.232 38.314 38.460 0.142 0.000 1.006 64 Y HN 0.068 nan 8.280 nan 0.000 0.518 65 A N -0.793 122.181 122.820 0.257 0.000 1.997 65 A HA 0.084 4.404 4.320 0.001 0.000 0.212 65 A C 1.716 179.310 177.584 0.017 0.000 1.178 65 A CA 1.120 53.297 52.037 0.232 0.000 0.698 65 A CB -0.039 19.219 19.000 0.430 0.000 0.842 65 A HN 0.416 nan 8.150 nan 0.000 0.458 66 E N -1.003 119.137 120.200 -0.100 0.000 2.514 66 E HA 0.312 4.663 4.350 0.001 0.000 0.215 66 E C 0.676 177.207 176.600 -0.115 0.000 0.946 66 E CA 0.645 56.956 56.400 -0.148 0.000 1.038 66 E CB 0.578 30.085 29.700 -0.321 0.000 1.069 66 E HN 0.685 nan 8.360 nan 0.000 0.503 67 G N 1.245 109.983 108.800 -0.103 0.000 2.722 67 G HA2 -0.174 3.787 3.960 0.001 0.000 0.686 67 G HA3 -0.174 3.787 3.960 0.001 0.000 0.686 67 G C 0.905 175.765 174.900 -0.066 0.000 1.282 67 G CA -0.007 45.046 45.100 -0.078 0.000 0.817 67 G HN 0.216 nan 8.290 nan 0.000 0.605 68 A N 0.774 123.570 122.820 -0.041 0.000 1.915 68 A HA 0.089 4.409 4.320 0.001 0.000 0.220 68 A C 2.720 180.289 177.584 -0.025 0.000 1.198 68 A CA 2.937 54.958 52.037 -0.026 0.000 0.647 68 A CB -0.734 18.258 19.000 -0.014 0.000 0.825 68 A HN 2.488 nan 8.150 nan 0.000 0.456 69 G N -1.151 107.634 108.800 -0.025 0.000 3.141 69 G HA2 0.419 4.380 3.960 0.001 0.000 0.218 69 G HA3 0.419 4.380 3.960 0.001 0.000 0.218 69 G C 0.728 175.622 174.900 -0.010 0.000 1.170 69 G CA 0.657 45.748 45.100 -0.015 0.000 0.769 69 G HN 0.784 nan 8.290 nan 0.000 0.546 70 G N -0.338 108.444 108.800 -0.030 0.000 2.525 70 G HA2 0.424 4.384 3.960 0.001 0.000 0.276 70 G HA3 0.424 4.384 3.960 0.001 0.000 0.276 70 G C -1.007 173.921 174.900 0.047 0.000 1.388 70 G CA -0.525 44.561 45.100 -0.023 0.000 1.050 70 G HN 0.321 nan 8.290 nan 0.000 0.520 71 F N -1.190 118.645 119.950 -0.192 0.000 2.651 71 F HA 0.485 5.012 4.527 0.001 0.000 0.329 71 F C -1.622 174.107 175.800 -0.120 0.000 1.186 71 F CA -1.625 56.295 58.000 -0.134 0.000 1.046 71 F CB 1.077 40.045 39.000 -0.054 0.000 1.296 71 F HN 0.269 nan 8.300 nan 0.000 0.497 72 F N 6.068 125.686 119.950 -0.554 0.000 2.471 72 F HA 0.286 4.814 4.527 0.001 0.000 0.365 72 F C 1.424 176.694 175.800 -0.882 0.000 1.095 72 F CA -0.134 57.552 58.000 -0.524 0.000 1.174 72 F CB 1.166 39.960 39.000 -0.344 0.000 1.105 72 F HN 0.529 nan 8.300 nan 0.000 0.535 73 K N 2.011 122.235 120.400 -0.293 0.000 2.209 73 K HA -0.075 4.245 4.320 0.001 0.000 0.204 73 K C 1.958 178.454 176.600 -0.174 0.000 1.048 73 K CA 1.228 57.391 56.287 -0.208 0.000 0.940 73 K CB -0.212 32.290 32.500 0.004 0.000 0.729 73 K HN 0.830 nan 8.250 nan 0.000 0.451 74 G N -0.077 108.627 108.800 -0.161 0.000 2.724 74 G HA2 -0.044 3.916 3.960 0.001 0.000 0.217 74 G HA3 -0.044 3.916 3.960 0.001 0.000 0.217 74 G C 1.401 176.192 174.900 -0.182 0.000 1.251 74 G CA 0.050 45.056 45.100 -0.157 0.000 0.867 74 G HN 0.105 nan 8.290 nan 0.000 0.590 75 I N 1.508 121.945 120.570 -0.222 0.000 2.145 75 I HA -0.185 3.985 4.170 0.001 0.000 0.244 75 I C 1.690 177.737 176.117 -0.117 0.000 1.075 75 I CA 1.441 62.621 61.300 -0.200 0.000 1.332 75 I CB -0.071 37.738 38.000 -0.318 0.000 1.033 75 I HN 0.099 nan 8.210 nan 0.000 0.410 76 D N 0.469 120.777 120.400 -0.153 0.000 2.340 76 D HA 0.086 4.727 4.640 0.001 0.000 0.220 76 D C 1.706 178.011 176.300 0.008 0.000 1.039 76 D CA 0.634 54.569 54.000 -0.108 0.000 0.866 76 D CB 0.322 40.995 40.800 -0.212 0.000 0.913 76 D HN 0.332 nan 8.370 nan 0.000 0.523 77 A N 0.071 122.859 122.820 -0.054 0.000 2.308 77 A HA 0.171 4.491 4.320 0.001 0.000 0.217 77 A C 0.686 178.323 177.584 0.088 0.000 1.216 77 A CA -0.149 51.969 52.037 0.135 0.000 0.864 77 A CB -0.065 18.983 19.000 0.080 0.000 0.902 77 A HN 0.066 nan 8.150 nan 0.000 0.499 78 L N 0.463 121.718 121.223 0.054 0.000 2.319 78 L HA 0.301 4.641 4.340 0.001 0.000 0.280 78 L C -1.478 175.454 176.870 0.104 0.000 1.099 78 L CA -1.363 53.526 54.840 0.081 0.000 0.828 78 L CB 0.806 42.899 42.059 0.057 0.000 1.150 78 L HN 0.040 nan 8.230 nan 0.000 0.442 79 P HA -0.062 nan 4.420 nan 0.000 0.217 79 P C 0.005 177.347 177.300 0.071 0.000 1.151 79 P CA 0.780 63.943 63.100 0.104 0.000 0.828 79 P CB 0.285 32.056 31.700 0.119 0.000 0.788 80 L N 1.115 122.376 121.223 0.065 0.000 2.260 80 L HA 0.314 4.654 4.340 0.001 0.000 0.289 80 L C 0.672 177.557 176.870 0.025 0.000 1.057 80 L CA 0.200 55.062 54.840 0.037 0.000 0.811 80 L CB -0.095 41.978 42.059 0.024 0.000 1.184 80 L HN 0.049 nan 8.230 nan 0.000 0.429 81 T N 0.028 114.595 114.554 0.021 0.000 2.906 81 T HA 0.959 5.309 4.350 0.001 0.000 0.295 81 T C -0.086 174.621 174.700 0.011 0.000 1.061 81 T CA -0.621 61.485 62.100 0.010 0.000 1.000 81 T CB 2.651 71.530 68.868 0.020 0.000 1.103 81 T HN 0.739 nan 8.240 nan 0.000 0.486 82 G N 0.519 109.318 108.800 -0.001 0.000 2.606 82 G HA2 0.580 4.540 3.960 0.001 0.000 0.300 82 G HA3 0.580 4.540 3.960 0.001 0.000 0.300 82 G C -2.143 172.770 174.900 0.022 0.000 1.360 82 G CA -0.968 44.145 45.100 0.021 0.000 0.783 82 G HN 0.738 nan 8.290 nan 0.000 0.484 83 Q N -0.366 119.477 119.800 0.071 0.000 2.337 83 Q HA 0.637 4.977 4.340 0.001 0.000 0.266 83 Q C -1.125 175.014 176.000 0.231 0.000 1.023 83 Q CA -0.775 55.102 55.803 0.122 0.000 0.829 83 Q CB 2.336 31.147 28.738 0.121 0.000 1.306 83 Q HN 0.694 nan 8.270 nan 0.000 0.449 84 Y N -1.428 118.939 120.300 0.113 0.000 2.570 84 Y HA 0.835 5.385 4.550 0.001 0.000 0.345 84 Y C -0.718 175.279 175.900 0.162 0.000 1.014 84 Y CA -1.941 56.236 58.100 0.128 0.000 1.063 84 Y CB 0.636 39.169 38.460 0.123 0.000 1.272 84 Y HN 0.573 nan 8.280 nan 0.000 0.477 85 T N -0.120 114.491 114.554 0.095 0.000 2.867 85 T HA 0.488 4.838 4.350 0.001 0.000 0.282 85 T C -0.637 173.908 174.700 -0.258 0.000 1.000 85 T CA -0.308 61.760 62.100 -0.054 0.000 1.042 85 T CB 0.715 69.650 68.868 0.112 0.000 0.973 85 T HN 0.962 nan 8.240 nan 0.000 0.465 86 H N -0.331 118.685 119.070 -0.091 0.000 2.750 86 H HA 0.306 4.862 4.556 0.001 0.000 0.252 86 H C -0.231 175.044 175.328 -0.089 0.000 1.176 86 H CA -1.181 54.758 56.048 -0.182 0.000 0.987 86 H CB -1.193 28.528 29.762 -0.068 0.000 1.810 86 H HN 0.729 nan 8.280 nan 0.000 0.630 87 Y N 0.663 120.902 120.300 -0.102 0.000 2.805 87 Y HA 0.427 4.977 4.550 0.001 0.000 0.337 87 Y C 0.451 176.331 175.900 -0.034 0.000 1.252 87 Y CA -0.647 57.426 58.100 -0.045 0.000 1.515 87 Y CB 0.340 38.759 38.460 -0.067 0.000 1.305 87 Y HN 0.328 nan 8.280 nan 0.000 0.600 88 A N 4.554 127.416 122.820 0.070 0.000 2.717 88 A HA 0.814 5.134 4.320 0.001 0.000 0.262 88 A C -0.817 176.794 177.584 0.045 0.000 1.483 88 A CA -1.095 50.939 52.037 -0.005 0.000 0.889 88 A CB 0.468 19.471 19.000 0.004 0.000 1.604 88 A HN 0.827 nan 8.150 nan 0.000 0.523 89 L N 0.751 121.985 121.223 0.019 0.000 2.386 89 L HA 0.342 4.682 4.340 0.001 0.000 0.271 89 L C -0.095 176.795 176.870 0.034 0.000 0.993 89 L CA -0.753 54.101 54.840 0.024 0.000 0.819 89 L CB 1.699 43.772 42.059 0.023 0.000 1.294 89 L HN 0.814 nan 8.230 nan 0.000 0.414 90 N N 3.220 121.915 118.700 -0.010 0.000 2.452 90 N HA -0.027 4.714 4.740 0.001 0.000 0.266 90 N C 0.661 176.162 175.510 -0.016 0.000 1.175 90 N CA 0.092 53.135 53.050 -0.012 0.000 0.945 90 N CB 1.242 39.706 38.487 -0.038 0.000 1.063 90 N HN 0.700 nan 8.380 nan 0.000 0.472 91 K N 4.142 124.515 120.400 -0.044 0.000 2.097 91 K HA -0.162 4.159 4.320 0.001 0.000 0.206 91 K C 1.137 177.659 176.600 -0.130 0.000 1.049 91 K CA 1.325 57.517 56.287 -0.159 0.000 0.933 91 K CB 0.216 32.407 32.500 -0.515 0.000 0.717 91 K HN 0.531 nan 8.250 nan 0.000 0.442 92 K N -0.302 120.040 120.400 -0.098 0.000 1.984 92 K HA -0.100 4.220 4.320 0.001 0.000 0.209 92 K C 2.162 178.740 176.600 -0.036 0.000 1.046 92 K CA 2.166 58.414 56.287 -0.065 0.000 0.934 92 K CB -0.249 32.219 32.500 -0.053 0.000 0.717 92 K HN 0.342 nan 8.250 nan 0.000 0.438 93 T N -3.380 111.156 114.554 -0.030 0.000 3.057 93 T HA 0.189 4.539 4.350 0.001 0.000 0.254 93 T C 1.562 176.255 174.700 -0.012 0.000 1.094 93 T CA 0.495 62.585 62.100 -0.017 0.000 1.088 93 T CB 0.394 69.251 68.868 -0.018 0.000 0.934 93 T HN 0.376 nan 8.240 nan 0.000 0.497 94 G N 1.365 110.154 108.800 -0.019 0.000 2.184 94 G HA2 -0.281 3.679 3.960 0.001 0.000 0.264 94 G HA3 -0.281 3.679 3.960 0.001 0.000 0.264 94 G C 0.102 174.993 174.900 -0.016 0.000 0.975 94 G CA 0.525 45.616 45.100 -0.015 0.000 0.642 94 G HN 0.690 nan 8.290 nan 0.000 0.536 95 K N 0.813 121.194 120.400 -0.031 0.000 2.102 95 K HA 0.502 4.823 4.320 0.001 0.000 0.244 95 K C -2.341 174.194 176.600 -0.108 0.000 1.021 95 K CA -1.862 54.389 56.287 -0.059 0.000 0.913 95 K CB 0.606 33.072 32.500 -0.057 0.000 1.062 95 K HN -0.005 nan 8.250 nan 0.000 0.485 96 P HA -0.013 nan 4.420 nan 0.000 0.271 96 P C -1.247 175.736 177.300 -0.529 0.000 1.216 96 P CA 0.058 62.954 63.100 -0.340 0.000 0.771 96 P CB 0.506 31.816 31.700 -0.651 0.000 0.864 97 D N 2.156 122.376 120.400 -0.299 0.000 2.373 97 D HA 0.116 4.756 4.640 0.001 0.000 0.227 97 D C 0.241 176.431 176.300 -0.182 0.000 1.091 97 D CA -0.445 53.413 54.000 -0.236 0.000 0.840 97 D CB 0.353 41.117 40.800 -0.059 0.000 1.060 97 D HN 0.260 nan 8.370 nan 0.000 0.502 98 Y N 1.768 122.106 120.300 0.064 0.000 2.421 98 Y HA 0.012 4.562 4.550 0.001 0.000 0.292 98 Y C 0.913 176.871 175.900 0.097 0.000 1.136 98 Y CA 0.358 58.499 58.100 0.068 0.000 1.255 98 Y CB 0.216 38.687 38.460 0.018 0.000 0.991 98 Y HN 0.156 nan 8.280 nan 0.000 0.552 99 V N 0.313 120.341 119.914 0.191 0.000 2.350 99 V HA 0.222 4.343 4.120 0.001 0.000 0.285 99 V C 0.236 176.397 176.094 0.112 0.000 1.014 99 V CA -0.974 61.426 62.300 0.165 0.000 0.831 99 V CB 1.287 33.184 31.823 0.123 0.000 1.000 99 V HN 0.023 nan 8.190 nan 0.000 0.433 100 T N 3.397 118.044 114.554 0.155 0.000 2.849 100 T HA 0.349 4.699 4.350 0.001 0.000 0.284 100 T C -0.268 174.467 174.700 0.059 0.000 1.004 100 T CA -0.439 61.724 62.100 0.105 0.000 1.021 100 T CB 1.012 69.977 68.868 0.161 0.000 1.013 100 T HN 0.945 nan 8.240 nan 0.000 0.527 101 D N 0.843 121.277 120.400 0.055 0.000 2.569 101 D HA 0.368 5.009 4.640 0.001 0.000 0.266 101 D C 1.115 177.523 176.300 0.181 0.000 1.164 101 D CA -0.594 53.474 54.000 0.114 0.000 1.071 101 D CB 0.642 41.465 40.800 0.037 0.000 1.183 101 D HN 0.393 nan 8.370 nan 0.000 0.613 102 S N -0.542 115.312 115.700 0.257 0.000 2.356 102 S HA -0.106 4.365 4.470 0.001 0.000 0.223 102 S C 1.955 176.545 174.600 -0.018 0.000 1.032 102 S CA 1.561 59.874 58.200 0.188 0.000 1.005 102 S CB -0.677 62.647 63.200 0.206 0.000 0.867 102 S HN 0.655 nan 8.310 nan 0.000 0.449 103 A N 1.817 124.610 122.820 -0.045 0.000 1.849 103 A HA -0.070 4.250 4.320 0.001 0.000 0.217 103 A C 2.402 179.852 177.584 -0.222 0.000 1.202 103 A CA 2.132 54.080 52.037 -0.148 0.000 0.629 103 A CB -1.403 17.524 19.000 -0.121 0.000 0.834 103 A HN 0.557 nan 8.150 nan 0.000 0.447 104 A N -0.129 122.586 122.820 -0.176 0.000 1.902 104 A HA -0.102 4.218 4.320 0.001 0.000 0.217 104 A C 2.536 179.993 177.584 -0.211 0.000 1.181 104 A CA 2.654 54.567 52.037 -0.206 0.000 0.623 104 A CB -0.988 17.929 19.000 -0.139 0.000 0.818 104 A HN 1.067 nan 8.150 nan 0.000 0.443 105 S N -0.104 115.511 115.700 -0.142 0.000 2.371 105 S HA 0.154 4.624 4.470 0.001 0.000 0.224 105 S C 2.089 176.420 174.600 -0.448 0.000 1.029 105 S CA 1.100 59.233 58.200 -0.113 0.000 0.978 105 S CB -0.627 62.648 63.200 0.125 0.000 0.833 105 S HN 0.873 nan 8.310 nan 0.000 0.466 106 A N 1.553 123.894 122.820 -0.798 0.000 2.015 106 A HA 0.038 4.358 4.320 0.001 0.000 0.219 106 A C 2.307 179.184 177.584 -1.177 0.000 1.163 106 A CA 1.772 52.755 52.037 -1.757 0.000 0.646 106 A CB -1.422 16.913 19.000 -1.109 0.000 0.806 106 A HN 0.552 nan 8.150 nan 0.000 0.448 107 T N 0.173 114.336 114.554 -0.651 0.000 2.821 107 T HA 0.022 4.372 4.350 0.001 0.000 0.267 107 T C 2.254 176.700 174.700 -0.424 0.000 1.046 107 T CA 1.346 63.164 62.100 -0.471 0.000 1.139 107 T CB -0.370 68.287 68.868 -0.352 0.000 0.871 107 T HN 0.587 nan 8.240 nan 0.000 0.454 108 A N 1.542 124.142 122.820 -0.366 0.000 1.865 108 A HA -0.127 4.193 4.320 0.001 0.000 0.217 108 A C 2.166 179.704 177.584 -0.077 0.000 1.191 108 A CA 2.001 53.908 52.037 -0.216 0.000 0.623 108 A CB -1.102 17.811 19.000 -0.146 0.000 0.826 108 A HN 0.853 nan 8.150 nan 0.000 0.444 109 W N 0.921 122.227 121.300 0.010 0.000 2.476 109 W HA 0.030 4.690 4.660 0.001 0.000 0.281 109 W C 1.899 178.536 176.519 0.196 0.000 1.230 109 W CA 1.373 58.794 57.345 0.126 0.000 1.287 109 W CB -1.053 28.503 29.460 0.160 0.000 1.108 109 W HN 0.352 nan 8.180 nan 0.000 0.567 110 S N -1.597 114.049 115.700 -0.091 0.000 2.603 110 S HA 0.091 4.562 4.470 0.001 0.000 0.220 110 S C 1.372 176.008 174.600 0.059 0.000 0.967 110 S CA 1.133 59.391 58.200 0.096 0.000 0.920 110 S CB -0.301 62.789 63.200 -0.182 0.000 0.773 110 S HN 0.321 nan 8.310 nan 0.000 0.529 111 T N -0.847 113.509 114.554 -0.329 0.000 3.098 111 T HA 0.463 4.814 4.350 0.001 0.000 0.256 111 T C 1.093 174.770 174.700 -1.705 0.000 0.921 111 T CA 0.714 62.310 62.100 -0.840 0.000 0.916 111 T CB 0.115 68.726 68.868 -0.429 0.000 1.246 111 T HN 0.854 nan 8.240 nan 0.000 0.511 112 G N 1.122 109.272 108.800 -1.084 0.000 2.176 112 G HA2 -0.161 3.800 3.960 0.001 0.000 0.232 112 G HA3 -0.161 3.800 3.960 0.001 0.000 0.232 112 G C 0.070 174.809 174.900 -0.268 0.000 0.986 112 G CA 0.242 44.920 45.100 -0.704 0.000 0.643 112 G HN 0.856 nan 8.290 nan 0.000 0.522 113 V N 1.015 120.715 119.914 -0.357 0.000 2.656 113 V HA 0.691 4.812 4.120 0.001 0.000 0.307 113 V C 0.059 176.013 176.094 -0.233 0.000 1.051 113 V CA -1.301 60.833 62.300 -0.276 0.000 0.893 113 V CB 1.615 33.182 31.823 -0.428 0.000 0.999 113 V HN 0.185 nan 8.190 nan 0.000 0.426 114 K N 3.100 123.392 120.400 -0.180 0.000 2.380 114 K HA 0.346 4.667 4.320 0.001 0.000 0.267 114 K C 0.028 176.528 176.600 -0.167 0.000 0.990 114 K CA 0.278 56.457 56.287 -0.180 0.000 0.946 114 K CB 1.148 33.559 32.500 -0.148 0.000 0.937 114 K HN 0.903 nan 8.250 nan 0.000 0.491 115 T N 0.246 114.698 114.554 -0.170 0.000 2.647 115 T HA 0.487 4.837 4.350 0.001 0.000 0.295 115 T C -1.439 173.192 174.700 -0.115 0.000 1.126 115 T CA -0.727 61.274 62.100 -0.165 0.000 1.040 115 T CB 0.363 69.056 68.868 -0.291 0.000 1.472 115 T HN 0.419 nan 8.240 nan 0.000 0.500 116 Y N 0.637 120.888 120.300 -0.082 0.000 2.403 116 Y HA 0.707 5.258 4.550 0.001 0.000 0.323 116 Y C 0.332 176.199 175.900 -0.055 0.000 1.226 116 Y CA -1.365 56.697 58.100 -0.064 0.000 1.235 116 Y CB 0.124 38.549 38.460 -0.058 0.000 1.248 116 Y HN 0.333 nan 8.280 nan 0.000 0.489 117 N N 1.150 119.917 118.700 0.112 0.000 2.447 117 N HA 0.299 5.040 4.740 0.001 0.000 0.263 117 N C 0.959 176.501 175.510 0.053 0.000 1.226 117 N CA 1.311 54.380 53.050 0.032 0.000 0.906 117 N CB 0.883 39.394 38.487 0.039 0.000 1.060 117 N HN 1.093 nan 8.380 nan 0.000 0.468 118 G N 0.111 108.881 108.800 -0.050 0.000 2.218 118 G HA2 -0.180 3.780 3.960 0.001 0.000 0.216 118 G HA3 -0.180 3.780 3.960 0.001 0.000 0.216 118 G C 0.161 174.988 174.900 -0.123 0.000 0.994 118 G CA 0.073 45.158 45.100 -0.025 0.000 0.637 118 G HN 0.879 nan 8.290 nan 0.000 0.505 119 A N 0.382 122.971 122.820 -0.385 0.000 2.327 119 A HA 0.791 5.112 4.320 0.001 0.000 0.283 119 A C 0.022 177.411 177.584 -0.325 0.000 1.127 119 A CA -0.044 51.688 52.037 -0.509 0.000 0.810 119 A CB 0.572 18.843 19.000 -1.216 0.000 1.066 119 A HN 0.840 nan 8.150 nan 0.000 0.492 120 L N 2.356 123.442 121.223 -0.227 0.000 2.345 120 L HA 0.516 4.856 4.340 0.001 0.000 0.274 120 L C 1.098 177.851 176.870 -0.195 0.000 0.999 120 L CA 0.166 54.877 54.840 -0.215 0.000 0.849 120 L CB 1.394 43.347 42.059 -0.176 0.000 1.220 120 L HN 1.220 nan 8.230 nan 0.000 0.422 121 G N 2.729 111.402 108.800 -0.211 0.000 2.155 121 G HA2 -0.231 3.730 3.960 0.001 0.000 0.257 121 G HA3 -0.231 3.730 3.960 0.001 0.000 0.257 121 G C -0.026 174.965 174.900 0.151 0.000 0.983 121 G CA 0.375 45.414 45.100 -0.102 0.000 0.676 121 G HN 0.612 nan 8.290 nan 0.000 0.528 122 V N -2.202 117.726 119.914 0.024 0.000 2.914 122 V HA 0.870 4.991 4.120 0.001 0.000 0.314 122 V C 0.187 176.298 176.094 0.028 0.000 1.084 122 V CA -0.580 61.766 62.300 0.077 0.000 0.963 122 V CB 2.044 33.903 31.823 0.060 0.000 1.025 122 V HN 0.361 nan 8.190 nan 0.000 0.432 123 D N 2.311 122.790 120.400 0.132 0.000 2.478 123 D HA 0.277 4.917 4.640 0.001 0.000 0.274 123 D C 1.395 177.746 176.300 0.085 0.000 1.234 123 D CA -0.131 53.896 54.000 0.045 0.000 1.069 123 D CB 0.443 41.286 40.800 0.072 0.000 1.113 123 D HN 0.696 nan 8.370 nan 0.000 0.571 124 I N -2.619 117.941 120.570 -0.017 0.000 2.454 124 I HA -0.195 3.975 4.170 0.001 0.000 0.254 124 I C 1.253 177.351 176.117 -0.032 0.000 1.156 124 I CA 1.056 62.377 61.300 0.035 0.000 1.433 124 I CB -0.756 37.142 38.000 -0.171 0.000 1.082 124 I HN 0.238 nan 8.210 nan 0.000 0.432 125 H N 1.890 121.031 119.070 0.117 0.000 2.547 125 H HA 0.141 4.697 4.556 0.001 0.000 0.266 125 H C 0.356 175.730 175.328 0.076 0.000 0.988 125 H CA 0.558 56.648 56.048 0.070 0.000 1.147 125 H CB -0.300 29.494 29.762 0.054 0.000 1.365 125 H HN 0.557 nan 8.280 nan 0.000 0.589 126 E N -0.333 119.984 120.200 0.195 0.000 3.181 126 E HA -0.165 4.185 4.350 0.001 0.000 0.293 126 E C 0.278 176.933 176.600 0.092 0.000 0.936 126 E CA 0.252 56.748 56.400 0.160 0.000 0.975 126 E CB -0.747 29.032 29.700 0.132 0.000 1.496 126 E HN 0.191 nan 8.360 nan 0.000 0.429 127 K N 2.058 122.511 120.400 0.087 0.000 2.258 127 K HA 0.118 4.439 4.320 0.001 0.000 0.284 127 K C -0.328 176.175 176.600 -0.161 0.000 1.051 127 K CA -0.330 55.935 56.287 -0.038 0.000 0.923 127 K CB 0.766 33.248 32.500 -0.030 0.000 1.046 127 K HN -0.071 nan 8.250 nan 0.000 0.474 128 D N 2.868 123.131 120.400 -0.228 0.000 2.449 128 D HA 0.023 4.664 4.640 0.001 0.000 0.236 128 D C 0.086 176.075 176.300 -0.519 0.000 1.149 128 D CA 0.753 54.575 54.000 -0.297 0.000 0.878 128 D CB 0.384 40.906 40.800 -0.465 0.000 1.198 128 D HN 0.393 nan 8.370 nan 0.000 0.446 129 H N 0.298 119.323 119.070 -0.075 0.000 2.768 129 H HA 0.346 4.902 4.556 0.001 0.000 0.371 129 H C -2.314 173.025 175.328 0.017 0.000 1.151 129 H CA -1.676 54.331 56.048 -0.068 0.000 1.165 129 H CB 1.942 31.644 29.762 -0.100 0.000 1.722 129 H HN 0.083 nan 8.280 nan 0.000 0.543 130 P HA 0.032 nan 4.420 nan 0.000 0.275 130 P C 0.129 177.499 177.300 0.117 0.000 1.227 130 P CA -0.221 62.947 63.100 0.113 0.000 0.781 130 P CB 0.615 32.360 31.700 0.076 0.000 0.906 131 T N -0.355 114.269 114.554 0.116 0.000 2.902 131 T HA 0.251 4.601 4.350 0.001 0.000 0.280 131 T C 1.117 175.860 174.700 0.072 0.000 0.992 131 T CA -0.565 61.573 62.100 0.063 0.000 1.015 131 T CB 0.447 69.293 68.868 -0.037 0.000 1.044 131 T HN 0.173 nan 8.240 nan 0.000 0.520 132 I N 1.325 121.936 120.570 0.067 0.000 2.454 132 I HA -0.004 4.167 4.170 0.001 0.000 0.254 132 I C 1.990 177.866 176.117 -0.402 0.000 1.156 132 I CA 1.119 62.316 61.300 -0.170 0.000 1.433 132 I CB -0.418 37.406 38.000 -0.295 0.000 1.082 132 I HN 0.786 nan 8.210 nan 0.000 0.432 133 L N -0.195 120.781 121.223 -0.412 0.000 2.095 133 L HA -0.142 4.199 4.340 0.001 0.000 0.204 133 L C 2.313 179.111 176.870 -0.120 0.000 1.080 133 L CA 1.353 55.987 54.840 -0.344 0.000 0.759 133 L CB -0.435 41.512 42.059 -0.187 0.000 0.914 133 L HN 0.220 nan 8.230 nan 0.000 0.439 134 E N -0.128 120.036 120.200 -0.060 0.000 2.077 134 E HA -0.266 4.085 4.350 0.001 0.000 0.193 134 E C 2.173 178.767 176.600 -0.010 0.000 0.989 134 E CA 1.828 58.225 56.400 -0.004 0.000 0.800 134 E CB -0.221 29.503 29.700 0.039 0.000 0.746 134 E HN 0.567 nan 8.360 nan 0.000 0.452 135 M N 0.499 120.083 119.600 -0.026 0.000 2.159 135 M HA -0.123 4.357 4.480 0.001 0.000 0.263 135 M C 2.483 178.758 176.300 -0.041 0.000 1.063 135 M CA 1.379 56.664 55.300 -0.027 0.000 1.110 135 M CB -0.210 32.372 32.600 -0.031 0.000 1.374 135 M HN 0.126 nan 8.290 nan 0.000 0.411 136 A N 0.593 123.369 122.820 -0.073 0.000 1.873 136 A HA -0.191 4.130 4.320 0.001 0.000 0.215 136 A C 2.166 179.759 177.584 0.015 0.000 1.186 136 A CA 1.932 53.952 52.037 -0.028 0.000 0.616 136 A CB -0.635 18.352 19.000 -0.021 0.000 0.823 136 A HN 0.437 nan 8.150 nan 0.000 0.442 137 K N -0.308 120.101 120.400 0.015 0.000 2.063 137 K HA -0.108 4.212 4.320 0.001 0.000 0.208 137 K C 2.083 178.697 176.600 0.024 0.000 1.048 137 K CA 1.267 57.573 56.287 0.032 0.000 0.928 137 K CB -0.319 32.200 32.500 0.031 0.000 0.713 137 K HN 0.377 nan 8.250 nan 0.000 0.442 138 A N 0.736 123.565 122.820 0.015 0.000 1.933 138 A HA -0.045 4.275 4.320 0.001 0.000 0.218 138 A C 2.127 179.719 177.584 0.014 0.000 1.175 138 A CA 1.666 53.712 52.037 0.014 0.000 0.628 138 A CB -0.568 18.439 19.000 0.011 0.000 0.814 138 A HN 0.439 nan 8.150 nan 0.000 0.444 139 A N -1.796 121.031 122.820 0.012 0.000 2.235 139 A HA 0.408 4.729 4.320 0.001 0.000 0.208 139 A C 1.748 179.345 177.584 0.022 0.000 1.172 139 A CA 1.180 53.225 52.037 0.013 0.000 0.786 139 A CB -0.998 18.005 19.000 0.005 0.000 0.804 139 A HN 1.865 nan 8.150 nan 0.000 0.479 140 G N -1.936 106.880 108.800 0.028 0.000 2.176 140 G HA2 -0.183 3.777 3.960 0.001 0.000 0.253 140 G HA3 -0.183 3.777 3.960 0.001 0.000 0.253 140 G C -0.100 174.831 174.900 0.051 0.000 0.979 140 G CA 0.256 45.377 45.100 0.035 0.000 0.641 140 G HN 0.354 nan 8.290 nan 0.000 0.530 141 L N 1.199 122.459 121.223 0.062 0.000 2.395 141 L HA 0.754 5.094 4.340 0.001 0.000 0.269 141 L C 1.149 178.093 176.870 0.123 0.000 1.133 141 L CA 0.247 55.146 54.840 0.098 0.000 0.812 141 L CB 0.960 43.082 42.059 0.105 0.000 1.125 141 L HN 0.470 nan 8.230 nan 0.000 0.452 142 A N 1.116 124.034 122.820 0.164 0.000 2.386 142 A HA 0.582 4.903 4.320 0.001 0.000 0.248 142 A C 0.118 177.831 177.584 0.215 0.000 1.082 142 A CA -0.000 52.131 52.037 0.157 0.000 0.789 142 A CB -0.075 19.006 19.000 0.136 0.000 1.025 142 A HN 0.768 nan 8.150 nan 0.000 0.490 143 T N -0.745 113.910 114.554 0.168 0.000 2.881 143 T HA 0.700 5.050 4.350 0.001 0.000 0.290 143 T C -0.254 174.547 174.700 0.169 0.000 1.000 143 T CA 0.021 62.256 62.100 0.225 0.000 0.978 143 T CB 1.684 70.661 68.868 0.182 0.000 0.997 143 T HN 1.411 nan 8.240 nan 0.000 0.443 144 G N 1.302 110.226 108.800 0.207 0.000 2.566 144 G HA2 0.567 4.527 3.960 0.001 0.000 0.311 144 G HA3 0.567 4.527 3.960 0.001 0.000 0.311 144 G C -1.356 173.634 174.900 0.151 0.000 1.322 144 G CA -0.821 44.343 45.100 0.107 0.000 0.969 144 G HN 0.753 nan 8.290 nan 0.000 0.490 145 N N 1.530 120.299 118.700 0.115 0.000 2.609 145 N HA 0.420 5.161 4.740 0.001 0.000 0.268 145 N C -1.193 174.378 175.510 0.101 0.000 1.106 145 N CA -0.258 52.871 53.050 0.130 0.000 0.823 145 N CB 1.784 40.345 38.487 0.123 0.000 1.263 145 N HN 0.230 nan 8.380 nan 0.000 0.533 146 V N 1.357 121.333 119.914 0.103 0.000 2.628 146 V HA 0.773 4.894 4.120 0.001 0.000 0.306 146 V C -0.180 176.008 176.094 0.156 0.000 1.045 146 V CA -0.692 61.668 62.300 0.100 0.000 0.905 146 V CB 1.630 33.482 31.823 0.048 0.000 0.997 146 V HN 0.675 nan 8.190 nan 0.000 0.436 147 S N 1.570 117.367 115.700 0.162 0.000 2.562 147 S HA 0.312 4.782 4.470 0.001 0.000 0.274 147 S C 0.575 175.254 174.600 0.132 0.000 1.160 147 S CA 0.168 58.509 58.200 0.235 0.000 0.933 147 S CB 1.987 65.374 63.200 0.312 0.000 1.100 147 S HN 1.051 nan 8.310 nan 0.000 0.468 148 T N 1.658 116.228 114.554 0.027 0.000 3.088 148 T HA 0.423 4.774 4.350 0.001 0.000 0.259 148 T C 0.941 175.662 174.700 0.036 0.000 1.122 148 T CA 0.585 62.680 62.100 -0.010 0.000 1.095 148 T CB -0.174 68.632 68.868 -0.102 0.000 0.930 148 T HN 0.968 nan 8.240 nan 0.000 0.508 149 A N 1.185 124.065 122.820 0.099 0.000 2.246 149 A HA 0.501 4.821 4.320 0.001 0.000 0.291 149 A C 0.064 177.732 177.584 0.140 0.000 1.103 149 A CA -0.782 51.347 52.037 0.152 0.000 0.844 149 A CB 0.152 19.329 19.000 0.294 0.000 1.136 149 A HN 0.537 nan 8.150 nan 0.000 0.500 150 E N -0.349 119.923 120.200 0.120 0.000 2.708 150 E HA -0.065 4.285 4.350 0.001 0.000 0.260 150 E C 0.446 177.060 176.600 0.023 0.000 0.937 150 E CA -0.270 56.174 56.400 0.073 0.000 0.953 150 E CB 0.170 29.917 29.700 0.077 0.000 0.915 150 E HN 0.477 nan 8.360 nan 0.000 0.487 151 L N 3.446 124.675 121.223 0.009 0.000 2.187 151 L HA -0.205 4.135 4.340 0.001 0.000 0.213 151 L C 1.784 178.563 176.870 -0.151 0.000 1.100 151 L CA 1.754 56.583 54.840 -0.019 0.000 0.765 151 L CB -0.632 41.451 42.059 0.040 0.000 0.904 151 L HN 0.543 nan 8.230 nan 0.000 0.437 152 Q N -1.115 118.484 119.800 -0.335 0.000 2.435 152 Q HA -0.033 4.307 4.340 0.001 0.000 0.207 152 Q C 0.606 176.231 176.000 -0.626 0.000 0.956 152 Q CA 0.092 55.495 55.803 -0.667 0.000 0.917 152 Q CB -0.244 27.669 28.738 -1.374 0.000 0.997 152 Q HN 0.369 nan 8.270 nan 0.000 0.497 153 D N -0.660 119.549 120.400 -0.319 0.000 2.378 153 D HA 0.139 4.779 4.640 0.001 0.000 0.238 153 D C 0.970 177.217 176.300 -0.088 0.000 1.180 153 D CA 0.603 54.562 54.000 -0.067 0.000 0.895 153 D CB 0.773 41.635 40.800 0.103 0.000 1.192 153 D HN 0.110 nan 8.370 nan 0.000 0.438 154 A N 1.938 124.741 122.820 -0.027 0.000 1.884 154 A HA -0.240 4.080 4.320 0.001 0.000 0.219 154 A C 2.135 179.596 177.584 -0.205 0.000 1.197 154 A CA 2.528 54.508 52.037 -0.094 0.000 0.637 154 A CB -1.104 17.870 19.000 -0.043 0.000 0.827 154 A HN 0.707 nan 8.150 nan 0.000 0.450 155 T N 0.292 114.664 114.554 -0.303 0.000 2.643 155 T HA -0.068 4.283 4.350 0.001 0.000 0.264 155 T C -0.113 174.398 174.700 -0.315 0.000 1.045 155 T CA 1.786 63.617 62.100 -0.448 0.000 1.155 155 T CB -1.278 66.973 68.868 -1.029 0.000 0.863 155 T HN 0.437 nan 8.240 nan 0.000 0.420 156 P HA 0.061 nan 4.420 nan 0.000 0.216 156 P C 1.472 178.706 177.300 -0.110 0.000 1.153 156 P CA 1.159 64.195 63.100 -0.107 0.000 0.848 156 P CB -0.257 31.420 31.700 -0.039 0.000 0.787 157 A N 0.355 123.082 122.820 -0.155 0.000 1.933 157 A HA -0.091 4.229 4.320 0.001 0.000 0.218 157 A C 2.329 179.796 177.584 -0.196 0.000 1.175 157 A CA 1.936 53.873 52.037 -0.167 0.000 0.628 157 A CB -1.624 17.265 19.000 -0.184 0.000 0.814 157 A HN 0.193 nan 8.150 nan 0.000 0.444 158 A N -0.306 122.378 122.820 -0.226 0.000 2.076 158 A HA -0.043 4.277 4.320 0.001 0.000 0.220 158 A C 1.990 179.416 177.584 -0.264 0.000 1.160 158 A CA 1.454 53.319 52.037 -0.286 0.000 0.653 158 A CB -0.549 18.231 19.000 -0.368 0.000 0.801 158 A HN 0.512 nan 8.150 nan 0.000 0.455 159 L N -0.854 120.271 121.223 -0.164 0.000 2.418 159 L HA -0.021 4.319 4.340 0.001 0.000 0.218 159 L C 1.742 178.541 176.870 -0.120 0.000 1.125 159 L CA 1.000 55.778 54.840 -0.103 0.000 0.835 159 L CB 0.061 42.126 42.059 0.010 0.000 0.953 159 L HN 0.431 nan 8.230 nan 0.000 0.454 160 V N -5.385 114.439 119.914 -0.151 0.000 3.382 160 V HA 0.583 4.703 4.120 0.001 0.000 0.296 160 V C 0.374 176.381 176.094 -0.146 0.000 1.529 160 V CA -0.048 62.190 62.300 -0.104 0.000 1.048 160 V CB 0.191 31.988 31.823 -0.044 0.000 0.878 160 V HN 0.074 nan 8.190 nan 0.000 0.442 161 A N 0.157 122.810 122.820 -0.279 0.000 2.435 161 A HA 0.857 5.177 4.320 0.001 0.000 0.304 161 A C -1.116 176.193 177.584 -0.459 0.000 1.064 161 A CA -0.478 51.414 52.037 -0.242 0.000 0.727 161 A CB 1.169 20.075 19.000 -0.156 0.000 1.284 161 A HN 0.504 nan 8.150 nan 0.000 0.415 162 H N 1.470 120.507 119.070 -0.056 0.000 2.860 162 H HA 0.535 5.092 4.556 0.001 0.000 0.312 162 H C -0.836 174.467 175.328 -0.042 0.000 0.995 162 H CA -0.351 55.662 56.048 -0.057 0.000 1.311 162 H CB 1.379 31.110 29.762 -0.052 0.000 1.478 162 H HN 0.756 nan 8.280 nan 0.000 0.508 163 V N 0.025 119.955 119.914 0.027 0.000 3.049 163 V HA 0.334 4.455 4.120 0.001 0.000 0.309 163 V C 1.112 177.222 176.094 0.027 0.000 1.148 163 V CA -0.739 61.577 62.300 0.027 0.000 0.990 163 V CB 1.852 33.681 31.823 0.011 0.000 1.039 163 V HN 0.720 nan 8.190 nan 0.000 0.430 164 T N -1.560 113.033 114.554 0.065 0.000 3.055 164 T HA 0.181 4.531 4.350 0.001 0.000 0.265 164 T C 0.766 175.553 174.700 0.146 0.000 1.111 164 T CA 0.985 63.166 62.100 0.135 0.000 1.118 164 T CB -0.092 68.859 68.868 0.138 0.000 0.909 164 T HN 1.318 nan 8.240 nan 0.000 0.501 165 S N 0.634 116.379 115.700 0.075 0.000 2.548 165 S HA 0.397 4.867 4.470 0.001 0.000 0.276 165 S C 0.839 175.462 174.600 0.038 0.000 1.129 165 S CA -1.073 57.166 58.200 0.064 0.000 0.931 165 S CB 1.496 64.732 63.200 0.060 0.000 1.068 165 S HN 0.478 nan 8.310 nan 0.000 0.480 166 R N 3.092 123.611 120.500 0.031 0.000 2.328 166 R HA 0.083 4.424 4.340 0.001 0.000 0.207 166 R C 0.747 177.131 176.300 0.141 0.000 1.056 166 R CA 0.566 56.702 56.100 0.060 0.000 1.016 166 R CB -0.277 30.052 30.300 0.048 0.000 0.872 166 R HN 0.384 nan 8.270 nan 0.000 0.471 167 K N 0.672 121.113 120.400 0.068 0.000 2.439 167 K HA 0.008 4.329 4.320 0.001 0.000 0.197 167 K C 0.497 177.126 176.600 0.049 0.000 1.041 167 K CA 0.444 56.730 56.287 -0.002 0.000 0.970 167 K CB 0.043 32.516 32.500 -0.046 0.000 0.773 167 K HN 0.196 nan 8.250 nan 0.000 0.479 168 c N 2.754 121.426 118.600 0.120 0.000 3.247 168 c HA 0.148 4.718 4.570 0.001 0.000 0.573 168 c C 1.563 175.762 174.090 0.183 0.000 1.106 168 c CA -0.920 55.471 56.329 0.104 0.000 1.209 168 c CB -2.500 40.042 42.510 0.053 0.000 1.460 168 c HN 0.287 nan 8.230 nan 0.000 0.634 169 Y N 1.899 122.164 120.300 -0.058 0.000 2.070 169 Y HA 0.045 4.595 4.550 0.001 0.000 0.280 169 Y C 1.927 177.758 175.900 -0.115 0.000 1.148 169 Y CA 1.688 59.739 58.100 -0.082 0.000 1.125 169 Y CB -0.858 37.561 38.460 -0.068 0.000 0.975 169 Y HN 0.514 nan 8.280 nan 0.000 0.492 170 G N -2.663 106.184 108.800 0.077 0.000 3.013 170 G HA2 0.385 4.345 3.960 0.001 0.000 0.278 170 G HA3 0.385 4.345 3.960 0.001 0.000 0.278 170 G C -2.109 172.784 174.900 -0.012 0.000 1.353 170 G CA -1.167 43.920 45.100 -0.021 0.000 1.043 170 G HN -0.170 nan 8.290 nan 0.000 0.523 171 P HA -0.149 nan 4.420 nan 0.000 0.216 171 P C 2.226 179.525 177.300 -0.002 0.000 1.153 171 P CA 1.967 65.062 63.100 -0.008 0.000 0.858 171 P CB 0.219 31.916 31.700 -0.004 0.000 0.789 172 S N -0.830 114.867 115.700 -0.004 0.000 2.351 172 S HA -0.220 4.250 4.470 0.001 0.000 0.220 172 S C 1.990 176.586 174.600 -0.007 0.000 1.035 172 S CA 1.775 59.972 58.200 -0.005 0.000 1.031 172 S CB -1.092 62.104 63.200 -0.007 0.000 0.928 172 S HN 0.099 nan 8.310 nan 0.000 0.433 173 A N 0.120 122.936 122.820 -0.007 0.000 1.968 173 A HA 0.020 4.341 4.320 0.001 0.000 0.217 173 A C 2.305 179.888 177.584 -0.002 0.000 1.169 173 A CA 1.947 53.976 52.037 -0.014 0.000 0.638 173 A CB -1.275 17.707 19.000 -0.030 0.000 0.812 173 A HN 0.611 nan 8.150 nan 0.000 0.446 174 T N 0.434 114.992 114.554 0.008 0.000 2.674 174 T HA -0.127 4.223 4.350 0.001 0.000 0.265 174 T C 2.201 176.905 174.700 0.007 0.000 1.039 174 T CA 1.785 63.892 62.100 0.011 0.000 1.150 174 T CB -0.429 68.446 68.868 0.011 0.000 0.864 174 T HN 0.504 nan 8.240 nan 0.000 0.427 175 S N 0.979 116.682 115.700 0.004 0.000 2.402 175 S HA -0.160 4.311 4.470 0.001 0.000 0.233 175 S C 2.004 176.604 174.600 -0.000 0.000 1.030 175 S CA 1.226 59.427 58.200 0.003 0.000 1.003 175 S CB -0.252 62.949 63.200 0.002 0.000 0.813 175 S HN 0.597 nan 8.310 nan 0.000 0.477 176 E N 0.526 120.724 120.200 -0.003 0.000 2.140 176 E HA 0.033 4.383 4.350 0.001 0.000 0.191 176 E C 1.485 178.081 176.600 -0.006 0.000 0.973 176 E CA 0.602 56.998 56.400 -0.007 0.000 0.829 176 E CB 0.161 29.854 29.700 -0.012 0.000 0.781 176 E HN 0.358 nan 8.360 nan 0.000 0.466 177 K N -1.096 119.303 120.400 -0.003 0.000 2.425 177 K HA 0.205 4.526 4.320 0.001 0.000 0.201 177 K C 0.087 176.693 176.600 0.010 0.000 1.128 177 K CA 0.035 56.321 56.287 -0.000 0.000 1.000 177 K CB 1.335 33.832 32.500 -0.005 0.000 0.961 177 K HN 0.040 nan 8.250 nan 0.000 0.555 178 c N 1.880 120.488 118.600 0.013 0.000 3.114 178 c HA 0.274 4.844 4.570 0.001 0.000 0.215 178 c C -1.923 172.176 174.090 0.015 0.000 1.759 178 c CA -1.274 55.067 56.329 0.020 0.000 1.455 178 c CB 0.097 42.624 42.510 0.028 0.000 2.528 178 c HN 0.161 nan 8.230 nan 0.000 0.511 179 P HA -0.140 nan 4.420 nan 0.000 0.217 179 P C 1.784 179.089 177.300 0.009 0.000 1.151 179 P CA 1.971 65.075 63.100 0.007 0.000 0.849 179 P CB 0.069 31.771 31.700 0.003 0.000 0.787 180 G N -1.493 107.314 108.800 0.011 0.000 2.535 180 G HA2 -0.229 3.731 3.960 0.001 0.000 0.218 180 G HA3 -0.229 3.731 3.960 0.001 0.000 0.218 180 G C 1.221 176.129 174.900 0.013 0.000 1.122 180 G CA 0.753 45.859 45.100 0.011 0.000 0.769 180 G HN 0.363 nan 8.290 nan 0.000 0.549 181 N N -0.390 118.320 118.700 0.017 0.000 2.348 181 N HA 0.310 5.051 4.740 0.001 0.000 0.183 181 N C 1.069 176.589 175.510 0.017 0.000 1.094 181 N CA 0.027 53.089 53.050 0.020 0.000 0.885 181 N CB 0.442 38.944 38.487 0.026 0.000 1.065 181 N HN 0.248 nan 8.380 nan 0.000 0.472 182 A N 0.974 123.802 122.820 0.014 0.000 2.567 182 A HA -0.035 4.285 4.320 0.001 0.000 0.240 182 A C 1.262 178.855 177.584 0.015 0.000 1.053 182 A CA -0.073 51.972 52.037 0.013 0.000 0.755 182 A CB 0.097 19.102 19.000 0.009 0.000 0.978 182 A HN 0.286 nan 8.150 nan 0.000 0.507 183 L N 1.840 123.075 121.223 0.019 0.000 2.042 183 L HA -0.169 4.171 4.340 0.001 0.000 0.210 183 L C 2.608 179.489 176.870 0.019 0.000 1.076 183 L CA 2.759 57.614 54.840 0.026 0.000 0.749 183 L CB -0.560 41.523 42.059 0.038 0.000 0.893 183 L HN 0.896 nan 8.230 nan 0.000 0.432 184 E N -0.492 119.717 120.200 0.015 0.000 2.274 184 E HA -0.238 4.112 4.350 0.001 0.000 0.194 184 E C 1.579 178.183 176.600 0.006 0.000 0.996 184 E CA 1.000 57.406 56.400 0.010 0.000 0.840 184 E CB -0.353 29.353 29.700 0.009 0.000 0.772 184 E HN 0.372 nan 8.360 nan 0.000 0.491 185 K N 0.304 120.708 120.400 0.006 0.000 2.546 185 K HA 0.183 4.503 4.320 0.001 0.000 0.198 185 K C 0.744 177.346 176.600 0.003 0.000 1.028 185 K CA 0.615 56.904 56.287 0.003 0.000 1.150 185 K CB 0.039 32.541 32.500 0.004 0.000 0.876 185 K HN 0.351 nan 8.250 nan 0.000 0.508 186 G N -0.258 108.545 108.800 0.005 0.000 2.147 186 G HA2 -0.228 3.733 3.960 0.001 0.000 0.244 186 G HA3 -0.228 3.733 3.960 0.001 0.000 0.244 186 G C 0.348 175.251 174.900 0.005 0.000 1.005 186 G CA -0.160 44.942 45.100 0.004 0.000 0.713 186 G HN 0.517 nan 8.290 nan 0.000 0.515 187 G N -1.128 107.677 108.800 0.010 0.000 2.488 187 G HA2 0.580 4.540 3.960 0.001 0.000 0.318 187 G HA3 0.580 4.540 3.960 0.001 0.000 0.318 187 G C 0.839 175.750 174.900 0.018 0.000 1.188 187 G CA 0.016 45.123 45.100 0.011 0.000 0.944 187 G HN 0.258 nan 8.290 nan 0.000 0.495 188 K N -0.441 119.971 120.400 0.019 0.000 2.211 188 K HA 0.168 4.489 4.320 0.001 0.000 0.204 188 K C 1.294 177.916 176.600 0.037 0.000 1.047 188 K CA 1.260 57.566 56.287 0.031 0.000 0.935 188 K CB -0.168 32.353 32.500 0.035 0.000 0.728 188 K HN 1.022 nan 8.250 nan 0.000 0.452 189 G N 0.026 108.844 108.800 0.029 0.000 2.423 189 G HA2 -0.154 3.807 3.960 0.001 0.000 0.684 189 G HA3 -0.154 3.807 3.960 0.001 0.000 0.684 189 G C -0.473 174.432 174.900 0.008 0.000 1.309 189 G CA -0.519 44.594 45.100 0.022 0.000 0.950 189 G HN 0.224 nan 8.290 nan 0.000 0.587 190 S N -0.883 114.813 115.700 -0.007 0.000 2.580 190 S HA 0.353 4.823 4.470 0.001 0.000 0.261 190 S C 1.873 176.443 174.600 -0.049 0.000 1.366 190 S CA 0.416 58.603 58.200 -0.022 0.000 0.996 190 S CB 0.539 63.719 63.200 -0.033 0.000 0.902 190 S HN 1.037 nan 8.310 nan 0.000 0.566 191 I N 1.110 121.643 120.570 -0.063 0.000 2.151 191 I HA -0.210 3.961 4.170 0.001 0.000 0.243 191 I C 2.738 178.759 176.117 -0.160 0.000 1.080 191 I CA 1.874 63.107 61.300 -0.111 0.000 1.339 191 I CB -0.944 36.969 38.000 -0.145 0.000 1.039 191 I HN 0.763 nan 8.210 nan 0.000 0.409 192 T N -0.201 114.221 114.554 -0.220 0.000 2.821 192 T HA -0.156 4.194 4.350 0.001 0.000 0.267 192 T C 1.732 176.283 174.700 -0.248 0.000 1.046 192 T CA 1.277 63.175 62.100 -0.337 0.000 1.139 192 T CB -0.226 68.296 68.868 -0.576 0.000 0.871 192 T HN 0.411 nan 8.240 nan 0.000 0.454 193 E N 1.019 121.121 120.200 -0.164 0.000 2.106 193 E HA -0.102 4.248 4.350 0.001 0.000 0.192 193 E C 2.505 179.076 176.600 -0.050 0.000 0.984 193 E CA 0.794 57.137 56.400 -0.095 0.000 0.806 193 E CB -0.067 29.611 29.700 -0.037 0.000 0.750 193 E HN 0.533 nan 8.360 nan 0.000 0.458 194 Q N 0.418 120.192 119.800 -0.043 0.000 2.172 194 Q HA -0.104 4.236 4.340 0.001 0.000 0.200 194 Q C 2.395 178.386 176.000 -0.014 0.000 0.964 194 Q CA 0.655 56.453 55.803 -0.008 0.000 0.855 194 Q CB -0.059 28.679 28.738 -0.000 0.000 0.918 194 Q HN 0.323 nan 8.270 nan 0.000 0.444 195 L N 0.463 121.653 121.223 -0.054 0.000 2.017 195 L HA -0.213 4.127 4.340 0.001 0.000 0.208 195 L C 1.936 178.809 176.870 0.005 0.000 1.073 195 L CA 0.953 55.771 54.840 -0.037 0.000 0.745 195 L CB -0.155 41.862 42.059 -0.069 0.000 0.894 195 L HN 0.196 nan 8.230 nan 0.000 0.432 196 L N 0.443 121.648 121.223 -0.029 0.000 2.083 196 L HA -0.211 4.129 4.340 0.001 0.000 0.209 196 L C 2.401 179.345 176.870 0.123 0.000 1.083 196 L CA 1.482 56.338 54.840 0.026 0.000 0.752 196 L CB -1.887 40.125 42.059 -0.079 0.000 0.899 196 L HN 0.419 nan 8.230 nan 0.000 0.433 197 N N 0.074 118.812 118.700 0.063 0.000 2.106 197 N HA -0.106 4.635 4.740 0.001 0.000 0.188 197 N C 1.897 177.459 175.510 0.085 0.000 1.029 197 N CA 1.486 54.584 53.050 0.079 0.000 0.848 197 N CB -0.276 38.255 38.487 0.074 0.000 1.007 197 N HN 0.303 nan 8.380 nan 0.000 0.423 198 A N 0.742 123.609 122.820 0.078 0.000 1.940 198 A HA -0.122 4.198 4.320 0.001 0.000 0.219 198 A C 1.096 178.732 177.584 0.086 0.000 1.176 198 A CA 1.159 53.239 52.037 0.072 0.000 0.631 198 A CB -0.538 18.494 19.000 0.054 0.000 0.814 198 A HN 0.427 nan 8.150 nan 0.000 0.446 199 R N -1.845 118.739 120.500 0.140 0.000 3.264 199 R HA -0.171 4.169 4.340 0.001 0.000 0.251 199 R C 0.183 176.542 176.300 0.098 0.000 0.971 199 R CA 0.117 56.303 56.100 0.143 0.000 0.658 199 R CB -2.070 28.246 30.300 0.026 0.000 1.095 199 R HN 0.919 nan 8.270 nan 0.000 0.443 200 A N 0.705 123.600 122.820 0.125 0.000 2.466 200 A HA 0.023 4.344 4.320 0.001 0.000 0.238 200 A C 1.115 178.757 177.584 0.096 0.000 1.074 200 A CA 0.279 52.379 52.037 0.105 0.000 0.774 200 A CB 0.268 19.335 19.000 0.113 0.000 1.015 200 A HN 0.539 nan 8.150 nan 0.000 0.498 201 D N -0.106 120.335 120.400 0.068 0.000 2.117 201 D HA -0.053 4.587 4.640 0.001 0.000 0.197 201 D C 0.200 176.527 176.300 0.045 0.000 0.987 201 D CA 1.630 55.654 54.000 0.040 0.000 0.829 201 D CB -0.036 40.779 40.800 0.027 0.000 0.961 201 D HN 0.219 nan 8.370 nan 0.000 0.460 202 V N 0.509 120.454 119.914 0.051 0.000 2.577 202 V HA 0.307 4.428 4.120 0.001 0.000 0.303 202 V C -0.417 175.713 176.094 0.059 0.000 1.042 202 V CA -0.487 61.837 62.300 0.040 0.000 0.872 202 V CB 2.269 34.088 31.823 -0.006 0.000 0.998 202 V HN -0.131 nan 8.190 nan 0.000 0.423 203 T N 6.650 121.237 114.554 0.055 0.000 2.965 203 T HA 0.661 5.012 4.350 0.001 0.000 0.306 203 T C -0.755 173.956 174.700 0.019 0.000 0.991 203 T CA -0.301 61.825 62.100 0.043 0.000 1.001 203 T CB 0.737 69.623 68.868 0.031 0.000 0.984 203 T HN 0.375 nan 8.240 nan 0.000 0.446 204 L N 2.695 123.958 121.223 0.066 0.000 2.409 204 L HA 0.913 5.254 4.340 0.001 0.000 0.272 204 L C 0.496 177.468 176.870 0.169 0.000 0.980 204 L CA -0.627 54.297 54.840 0.140 0.000 0.826 204 L CB 2.021 44.230 42.059 0.250 0.000 1.268 204 L HN 0.876 nan 8.230 nan 0.000 0.407 205 G N 1.242 110.142 108.800 0.166 0.000 2.348 205 G HA2 0.511 4.472 3.960 0.001 0.000 0.296 205 G HA3 0.511 4.472 3.960 0.001 0.000 0.296 205 G C -0.975 174.005 174.900 0.133 0.000 1.258 205 G CA 0.023 45.232 45.100 0.181 0.000 0.868 205 G HN 0.751 nan 8.290 nan 0.000 0.488 206 G N -2.104 106.764 108.800 0.114 0.000 2.606 206 G HA2 0.625 4.585 3.960 0.001 0.000 0.262 206 G HA3 0.625 4.585 3.960 0.001 0.000 0.262 206 G C 0.949 175.882 174.900 0.056 0.000 1.394 206 G CA 0.349 45.497 45.100 0.079 0.000 1.044 206 G HN 2.316 nan 8.290 nan 0.000 0.553 207 G N -2.290 106.554 108.800 0.073 0.000 2.270 207 G HA2 0.197 4.157 3.960 0.001 0.000 0.224 207 G HA3 0.197 4.157 3.960 0.001 0.000 0.224 207 G C 0.919 175.926 174.900 0.178 0.000 1.079 207 G CA 0.833 45.998 45.100 0.108 0.000 0.807 207 G HN 1.543 nan 8.290 nan 0.000 0.492 208 A N -0.031 122.852 122.820 0.105 0.000 2.014 208 A HA 0.155 4.475 4.320 0.001 0.000 0.218 208 A C 2.175 179.864 177.584 0.175 0.000 1.163 208 A CA 2.202 54.304 52.037 0.109 0.000 0.652 208 A CB -0.247 18.744 19.000 -0.015 0.000 0.808 208 A HN 0.657 nan 8.150 nan 0.000 0.449 209 K N -0.333 120.143 120.400 0.126 0.000 2.059 209 K HA -0.202 4.119 4.320 0.001 0.000 0.212 209 K C 1.736 178.396 176.600 0.101 0.000 1.050 209 K CA 2.098 58.445 56.287 0.100 0.000 0.927 209 K CB -0.432 32.121 32.500 0.089 0.000 0.714 209 K HN 0.406 nan 8.250 nan 0.000 0.447 210 T N 0.481 115.096 114.554 0.101 0.000 2.951 210 T HA -0.043 4.307 4.350 0.001 0.000 0.268 210 T C 1.291 175.939 174.700 -0.086 0.000 1.073 210 T CA 0.893 62.992 62.100 -0.001 0.000 1.134 210 T CB -0.209 68.629 68.868 -0.050 0.000 0.884 210 T HN 0.186 nan 8.240 nan 0.000 0.479 211 F N 1.433 121.357 119.950 -0.044 0.000 2.546 211 F HA 0.165 4.693 4.527 0.001 0.000 0.298 211 F C 2.331 178.104 175.800 -0.045 0.000 1.120 211 F CA 0.160 58.120 58.000 -0.066 0.000 1.456 211 F CB -0.379 38.561 39.000 -0.101 0.000 1.088 211 F HN 0.134 nan 8.300 nan 0.000 0.572 212 A N -0.661 122.230 122.820 0.118 0.000 2.119 212 A HA -0.061 4.260 4.320 0.001 0.000 0.217 212 A C 1.094 178.700 177.584 0.036 0.000 1.153 212 A CA 0.337 52.414 52.037 0.067 0.000 0.692 212 A CB -0.513 18.519 19.000 0.053 0.000 0.799 212 A HN 0.283 nan 8.150 nan 0.000 0.458 213 E N 0.750 120.957 120.200 0.012 0.000 2.390 213 E HA 0.289 4.640 4.350 0.001 0.000 0.261 213 E C -0.189 176.413 176.600 0.003 0.000 1.076 213 E CA 0.311 56.709 56.400 -0.003 0.000 0.905 213 E CB 0.564 30.247 29.700 -0.028 0.000 0.984 213 E HN 0.436 nan 8.360 nan 0.000 0.427 214 T N -1.113 113.448 114.554 0.012 0.000 2.859 214 T HA 0.600 4.950 4.350 0.001 0.000 0.281 214 T C -0.065 174.651 174.700 0.028 0.000 1.005 214 T CA -1.119 60.997 62.100 0.027 0.000 1.025 214 T CB 1.673 70.561 68.868 0.033 0.000 0.977 214 T HN 0.481 nan 8.240 nan 0.000 0.458 215 A N 2.128 124.979 122.820 0.051 0.000 2.386 215 A HA 0.523 4.843 4.320 0.001 0.000 0.248 215 A C 1.523 179.140 177.584 0.054 0.000 1.082 215 A CA -0.058 52.015 52.037 0.060 0.000 0.789 215 A CB -0.006 19.063 19.000 0.115 0.000 1.025 215 A HN 1.089 nan 8.150 nan 0.000 0.490 216 T N -0.839 113.740 114.554 0.042 0.000 3.021 216 T HA 0.483 4.833 4.350 0.001 0.000 0.245 216 T C 0.933 175.651 174.700 0.030 0.000 1.028 216 T CA 0.932 63.050 62.100 0.030 0.000 1.139 216 T CB -0.248 68.632 68.868 0.020 0.000 0.884 216 T HN 1.228 nan 8.240 nan 0.000 0.457 217 A N 0.500 123.342 122.820 0.036 0.000 3.120 217 A HA 0.855 5.175 4.320 0.001 0.000 0.213 217 A C 0.893 178.502 177.584 0.042 0.000 1.202 217 A CA -0.218 51.835 52.037 0.027 0.000 0.876 217 A CB 0.243 19.254 19.000 0.018 0.000 1.456 217 A HN 1.539 nan 8.150 nan 0.000 0.530 218 G N -1.056 107.756 108.800 0.019 0.000 2.855 218 G HA2 -0.188 3.773 3.960 0.001 0.000 0.352 218 G HA3 -0.188 3.773 3.960 0.001 0.000 0.352 218 G C 0.457 175.310 174.900 -0.077 0.000 1.415 218 G CA 0.652 45.759 45.100 0.012 0.000 0.871 218 G HN 1.240 nan 8.290 nan 0.000 0.543 219 E N -0.949 119.095 120.200 -0.259 0.000 2.265 219 E HA -0.070 4.280 4.350 0.001 0.000 0.196 219 E C 0.995 177.232 176.600 -0.605 0.000 0.996 219 E CA 1.448 57.473 56.400 -0.624 0.000 0.832 219 E CB -0.054 28.892 29.700 -1.256 0.000 0.756 219 E HN 0.554 nan 8.360 nan 0.000 0.491 220 W N 2.059 123.368 121.300 0.015 0.000 2.862 220 W HA 0.177 4.837 4.660 0.001 0.000 0.426 220 W C 0.089 176.615 176.519 0.012 0.000 0.950 220 W CA -0.722 56.634 57.345 0.017 0.000 2.150 220 W CB -0.423 29.052 29.460 0.026 0.000 1.161 220 W HN 0.151 nan 8.180 nan 0.000 0.696 221 Q N 0.372 120.247 119.800 0.124 0.000 2.333 221 Q HA 0.254 4.594 4.340 0.001 0.000 0.299 221 Q C 1.425 177.472 176.000 0.079 0.000 1.067 221 Q CA 2.404 58.257 55.803 0.084 0.000 0.943 221 Q CB 0.664 29.422 28.738 0.035 0.000 1.233 221 Q HN 0.399 nan 8.270 nan 0.000 0.401 222 G N 2.963 111.804 108.800 0.068 0.000 2.320 222 G HA2 -0.287 3.674 3.960 0.001 0.000 0.242 222 G HA3 -0.287 3.674 3.960 0.001 0.000 0.242 222 G C -0.335 174.607 174.900 0.070 0.000 1.033 222 G CA 0.361 45.495 45.100 0.057 0.000 0.620 222 G HN 0.597 nan 8.290 nan 0.000 0.517 223 K N 2.080 122.542 120.400 0.104 0.000 2.156 223 K HA 0.518 4.838 4.320 0.001 0.000 0.271 223 K C 0.885 177.537 176.600 0.087 0.000 0.995 223 K CA 0.121 56.472 56.287 0.107 0.000 0.890 223 K CB 1.336 33.932 32.500 0.161 0.000 1.073 223 K HN 0.400 nan 8.250 nan 0.000 0.454 224 T N -0.499 114.092 114.554 0.062 0.000 2.855 224 T HA 0.036 4.387 4.350 0.001 0.000 0.322 224 T C 1.437 176.164 174.700 0.044 0.000 1.088 224 T CA -0.301 61.828 62.100 0.049 0.000 1.104 224 T CB 0.333 69.231 68.868 0.050 0.000 0.996 224 T HN 0.490 nan 8.240 nan 0.000 0.549 225 L N 0.420 121.662 121.223 0.032 0.000 2.275 225 L HA 0.030 4.370 4.340 0.001 0.000 0.215 225 L C 3.098 180.067 176.870 0.164 0.000 1.119 225 L CA 0.958 55.807 54.840 0.016 0.000 0.790 225 L CB -0.604 41.367 42.059 -0.147 0.000 0.919 225 L HN 0.755 nan 8.230 nan 0.000 0.443 226 R N 0.829 121.447 120.500 0.196 0.000 2.070 226 R HA -0.184 4.156 4.340 0.001 0.000 0.232 226 R C 2.195 178.499 176.300 0.007 0.000 1.138 226 R CA 1.744 57.896 56.100 0.087 0.000 0.936 226 R CB -0.098 30.226 30.300 0.040 0.000 0.839 226 R HN 0.331 nan 8.270 nan 0.000 0.429 227 E N 0.030 120.241 120.200 0.019 0.000 2.085 227 E HA -0.313 4.037 4.350 0.001 0.000 0.194 227 E C 2.073 178.661 176.600 -0.020 0.000 0.994 227 E CA 1.542 57.951 56.400 0.015 0.000 0.801 227 E CB -0.119 29.608 29.700 0.046 0.000 0.743 227 E HN 0.484 nan 8.360 nan 0.000 0.453 228 Q N 0.698 120.453 119.800 -0.075 0.000 2.020 228 Q HA -0.213 4.127 4.340 0.001 0.000 0.202 228 Q C 2.264 178.099 176.000 -0.274 0.000 0.982 228 Q CA 1.617 57.235 55.803 -0.308 0.000 0.838 228 Q CB -0.215 28.281 28.738 -0.403 0.000 0.899 228 Q HN 0.242 nan 8.270 nan 0.000 0.423 229 A N 0.574 123.311 122.820 -0.139 0.000 1.927 229 A HA -0.326 3.994 4.320 0.001 0.000 0.220 229 A C 1.970 179.622 177.584 0.112 0.000 1.185 229 A CA 2.095 54.104 52.037 -0.046 0.000 0.639 229 A CB -0.792 18.072 19.000 -0.227 0.000 0.820 229 A HN 0.608 nan 8.150 nan 0.000 0.451 230 Q N -1.202 118.608 119.800 0.016 0.000 2.046 230 Q HA -0.012 4.329 4.340 0.001 0.000 0.200 230 Q C 2.398 178.422 176.000 0.040 0.000 0.975 230 Q CA 1.362 57.187 55.803 0.036 0.000 0.836 230 Q CB -0.369 28.375 28.738 0.010 0.000 0.896 230 Q HN 0.690 nan 8.270 nan 0.000 0.428 231 A N 0.815 123.651 122.820 0.028 0.000 2.076 231 A HA -0.180 4.141 4.320 0.001 0.000 0.220 231 A C 1.713 179.345 177.584 0.080 0.000 1.160 231 A CA 1.173 53.261 52.037 0.085 0.000 0.653 231 A CB -0.294 18.819 19.000 0.189 0.000 0.801 231 A HN 0.186 nan 8.150 nan 0.000 0.455 232 R N -1.506 119.002 120.500 0.014 0.000 2.310 232 R HA 0.145 4.485 4.340 0.001 0.000 0.202 232 R C 1.208 177.458 176.300 -0.084 0.000 0.933 232 R CA 0.724 56.816 56.100 -0.013 0.000 1.054 232 R CB -0.095 30.170 30.300 -0.059 0.000 0.985 232 R HN 0.770 nan 8.270 nan 0.000 0.489 233 G N 0.514 109.288 108.800 -0.042 0.000 2.159 233 G HA2 -0.281 3.680 3.960 0.001 0.000 0.227 233 G HA3 -0.281 3.680 3.960 0.001 0.000 0.227 233 G C -0.199 174.632 174.900 -0.114 0.000 0.986 233 G CA -0.411 44.639 45.100 -0.083 0.000 0.651 233 G HN 0.308 nan 8.290 nan 0.000 0.523 234 Y N 1.794 122.060 120.300 -0.056 0.000 2.425 234 Y HA 0.370 4.920 4.550 0.001 0.000 0.331 234 Y C 1.422 177.280 175.900 -0.070 0.000 1.157 234 Y CA 0.162 58.221 58.100 -0.068 0.000 1.372 234 Y CB 0.569 38.973 38.460 -0.093 0.000 1.253 234 Y HN 0.318 nan 8.280 nan 0.000 0.536 235 Q N 3.423 123.278 119.800 0.091 0.000 2.286 235 Q HA 0.344 4.685 4.340 0.001 0.000 0.257 235 Q C -1.312 174.688 176.000 -0.000 0.000 0.941 235 Q CA -0.703 55.117 55.803 0.029 0.000 0.912 235 Q CB 1.161 29.905 28.738 0.010 0.000 1.192 235 Q HN 0.430 nan 8.270 nan 0.000 0.410 236 L N 3.694 124.889 121.223 -0.047 0.000 2.287 236 L HA 0.407 4.747 4.340 0.001 0.000 0.287 236 L C -0.685 176.112 176.870 -0.122 0.000 1.022 236 L CA -0.514 54.251 54.840 -0.125 0.000 0.814 236 L CB 1.730 43.701 42.059 -0.147 0.000 1.217 236 L HN 0.558 nan 8.230 nan 0.000 0.420 237 V N 0.991 120.803 119.914 -0.170 0.000 2.864 237 V HA 0.888 5.009 4.120 0.001 0.000 0.314 237 V C 0.117 176.049 176.094 -0.270 0.000 1.073 237 V CA 0.073 62.299 62.300 -0.124 0.000 0.956 237 V CB 1.812 33.637 31.823 0.002 0.000 1.023 237 V HN 0.774 nan 8.190 nan 0.000 0.435 238 S N -0.555 115.082 115.700 -0.104 0.000 2.911 238 S HA 0.356 4.826 4.470 0.001 0.000 0.261 238 S C -0.219 174.532 174.600 0.251 0.000 1.021 238 S CA 0.235 58.364 58.200 -0.117 0.000 1.222 238 S CB -0.315 62.819 63.200 -0.109 0.000 1.171 238 S HN 1.291 nan 8.310 nan 0.000 0.669 239 D N -0.285 120.343 120.400 0.380 0.000 2.665 239 D HA 0.634 5.274 4.640 0.001 0.000 0.287 239 D C 0.982 177.374 176.300 0.153 0.000 1.266 239 D CA -0.182 53.990 54.000 0.285 0.000 0.830 239 D CB 0.947 41.821 40.800 0.123 0.000 1.356 239 D HN 0.005 nan 8.370 nan 0.000 0.437 240 A N 0.422 123.232 122.820 -0.017 0.000 1.883 240 A HA 0.119 4.440 4.320 0.001 0.000 0.217 240 A C 2.152 179.723 177.584 -0.020 0.000 1.186 240 A CA 3.120 55.104 52.037 -0.088 0.000 0.624 240 A CB -1.314 17.623 19.000 -0.104 0.000 0.822 240 A HN 0.852 nan 8.150 nan 0.000 0.444 241 A N 0.238 123.060 122.820 0.004 0.000 1.902 241 A HA -0.086 4.234 4.320 0.001 0.000 0.217 241 A C 2.533 180.130 177.584 0.023 0.000 1.181 241 A CA 2.420 54.461 52.037 0.008 0.000 0.623 241 A CB -1.025 17.980 19.000 0.008 0.000 0.818 241 A HN 0.989 nan 8.150 nan 0.000 0.443 242 S N -0.031 115.697 115.700 0.046 0.000 2.368 242 S HA -0.163 4.308 4.470 0.001 0.000 0.225 242 S C 1.888 176.524 174.600 0.060 0.000 1.030 242 S CA 1.415 59.644 58.200 0.048 0.000 0.999 242 S CB -0.777 62.453 63.200 0.051 0.000 0.844 242 S HN 0.553 nan 8.310 nan 0.000 0.459 243 L N 2.962 124.249 121.223 0.105 0.000 2.012 243 L HA -0.062 4.278 4.340 0.001 0.000 0.210 243 L C 2.142 179.034 176.870 0.037 0.000 1.073 243 L CA 2.427 57.332 54.840 0.109 0.000 0.748 243 L CB -1.487 40.661 42.059 0.148 0.000 0.891 243 L HN 0.406 nan 8.230 nan 0.000 0.431 244 N N -0.972 117.734 118.700 0.011 0.000 2.205 244 N HA -0.196 4.544 4.740 0.001 0.000 0.186 244 N C 1.747 177.256 175.510 -0.002 0.000 1.015 244 N CA 1.574 54.620 53.050 -0.007 0.000 0.862 244 N CB -0.205 38.273 38.487 -0.015 0.000 0.986 244 N HN 0.450 nan 8.380 nan 0.000 0.429 245 S N -0.720 114.984 115.700 0.006 0.000 2.447 245 S HA 0.019 4.490 4.470 0.001 0.000 0.233 245 S C 0.417 175.018 174.600 0.003 0.000 1.006 245 S CA 0.121 58.323 58.200 0.004 0.000 0.957 245 S CB 0.000 63.205 63.200 0.007 0.000 0.773 245 S HN 0.140 nan 8.310 nan 0.000 0.507 246 V N 2.576 122.493 119.914 0.006 0.000 2.599 246 V HA -0.004 4.117 4.120 0.001 0.000 0.300 246 V C 1.270 177.361 176.094 -0.006 0.000 1.034 246 V CA 0.776 63.077 62.300 0.002 0.000 1.115 246 V CB 1.041 32.868 31.823 0.007 0.000 0.934 246 V HN 0.338 nan 8.190 nan 0.000 0.485 247 T N 3.764 118.314 114.554 -0.006 0.000 3.023 247 T HA 0.126 4.476 4.350 0.001 0.000 0.249 247 T C 0.403 175.096 174.700 -0.012 0.000 1.050 247 T CA 0.461 62.556 62.100 -0.008 0.000 1.088 247 T CB 0.017 68.882 68.868 -0.005 0.000 0.946 247 T HN 0.928 nan 8.240 nan 0.000 0.480 248 E N -0.232 119.960 120.200 -0.012 0.000 2.412 248 E HA 0.698 5.049 4.350 0.001 0.000 0.279 248 E C -1.913 174.677 176.600 -0.017 0.000 0.984 248 E CA -1.402 54.988 56.400 -0.015 0.000 0.788 248 E CB 2.010 31.704 29.700 -0.011 0.000 1.277 248 E HN 0.004 nan 8.360 nan 0.000 0.455 249 A N 2.083 124.891 122.820 -0.021 0.000 2.466 249 A HA 0.651 4.971 4.320 0.001 0.000 0.284 249 A C -1.395 176.178 177.584 -0.019 0.000 1.049 249 A CA -0.547 51.479 52.037 -0.019 0.000 0.760 249 A CB 0.600 19.589 19.000 -0.019 0.000 1.274 249 A HN 0.806 nan 8.150 nan 0.000 0.412 250 N N 0.695 119.380 118.700 -0.025 0.000 3.364 250 N HA 0.297 5.038 4.740 0.001 0.000 0.294 250 N C 0.286 175.768 175.510 -0.047 0.000 1.562 250 N CA -0.703 52.334 53.050 -0.023 0.000 0.862 250 N CB 0.344 38.823 38.487 -0.014 0.000 1.691 250 N HN 0.140 nan 8.380 nan 0.000 0.572 251 Q N -0.544 119.232 119.800 -0.040 0.000 2.224 251 Q HA -0.050 4.291 4.340 0.001 0.000 0.203 251 Q C 0.987 176.933 176.000 -0.089 0.000 0.970 251 Q CA 1.604 57.369 55.803 -0.063 0.000 0.865 251 Q CB -0.280 28.438 28.738 -0.034 0.000 0.922 251 Q HN 0.616 nan 8.270 nan 0.000 0.445 252 Q N 0.499 120.260 119.800 -0.065 0.000 2.137 252 Q HA 0.009 4.350 4.340 0.001 0.000 0.198 252 Q C 0.131 176.077 176.000 -0.090 0.000 0.960 252 Q CA 1.028 56.791 55.803 -0.066 0.000 0.847 252 Q CB 0.411 29.126 28.738 -0.038 0.000 0.915 252 Q HN 0.138 nan 8.270 nan 0.000 0.448 253 K N 0.538 120.887 120.400 -0.085 0.000 2.827 253 K HA 0.344 4.664 4.320 0.001 0.000 0.186 253 K C -2.788 173.761 176.600 -0.085 0.000 1.093 253 K CA -1.619 54.617 56.287 -0.086 0.000 0.993 253 K CB 1.772 34.245 32.500 -0.044 0.000 1.199 253 K HN -0.059 nan 8.250 nan 0.000 0.598 254 P HA 0.060 nan 4.420 nan 0.000 0.275 254 P C -0.669 176.675 177.300 0.073 0.000 1.228 254 P CA -0.710 62.346 63.100 -0.074 0.000 0.786 254 P CB 0.595 32.151 31.700 -0.239 0.000 0.927 255 L N 4.009 125.287 121.223 0.091 0.000 2.275 255 L HA 0.483 4.823 4.340 0.001 0.000 0.288 255 L C -1.029 175.890 176.870 0.082 0.000 1.046 255 L CA -0.517 54.370 54.840 0.078 0.000 0.805 255 L CB 0.469 42.547 42.059 0.032 0.000 1.193 255 L HN 0.164 nan 8.230 nan 0.000 0.426 256 L N 5.525 126.753 121.223 0.008 0.000 2.316 256 L HA 0.761 5.102 4.340 0.001 0.000 0.280 256 L C -0.030 176.676 176.870 -0.274 0.000 1.006 256 L CA -0.034 54.709 54.840 -0.161 0.000 0.836 256 L CB 1.233 43.089 42.059 -0.338 0.000 1.221 256 L HN 0.675 nan 8.230 nan 0.000 0.418 257 G N 6.151 114.765 108.800 -0.311 0.000 2.347 257 G HA2 0.572 4.532 3.960 0.001 0.000 0.314 257 G HA3 0.572 4.532 3.960 0.001 0.000 0.314 257 G C -1.086 173.258 174.900 -0.927 0.000 1.126 257 G CA -0.439 44.255 45.100 -0.676 0.000 0.929 257 G HN 0.550 nan 8.290 nan 0.000 0.441 258 L N 2.803 123.407 121.223 -1.031 0.000 2.353 258 L HA 0.370 4.710 4.340 0.001 0.000 0.270 258 L C -0.322 176.163 176.870 -0.642 0.000 1.003 258 L CA -0.657 53.764 54.840 -0.697 0.000 0.862 258 L CB 1.230 42.976 42.059 -0.522 0.000 1.221 258 L HN 0.530 nan 8.230 nan 0.000 0.430 259 F N 1.699 121.616 119.950 -0.055 0.000 2.653 259 F HA 0.576 5.104 4.527 0.001 0.000 0.304 259 F C 0.947 176.735 175.800 -0.021 0.000 1.092 259 F CA -0.375 57.602 58.000 -0.038 0.000 1.279 259 F CB 0.516 39.496 39.000 -0.033 0.000 1.044 259 F HN 0.463 nan 8.300 nan 0.000 0.564 260 A N -0.755 122.117 122.820 0.087 0.000 2.583 260 A HA 0.307 4.628 4.320 0.001 0.000 0.292 260 A C 0.189 177.800 177.584 0.044 0.000 1.045 260 A CA -0.616 51.463 52.037 0.071 0.000 0.672 260 A CB 0.375 19.427 19.000 0.087 0.000 1.283 260 A HN -0.042 nan 8.150 nan 0.000 0.419 261 D N 0.177 120.605 120.400 0.047 0.000 2.084 261 D HA 0.017 4.657 4.640 0.001 0.000 0.196 261 D C 1.364 177.709 176.300 0.074 0.000 0.985 261 D CA 2.367 56.399 54.000 0.053 0.000 0.826 261 D CB 0.224 41.052 40.800 0.046 0.000 0.978 261 D HN 0.688 nan 8.370 nan 0.000 0.456 262 G N -0.397 108.447 108.800 0.074 0.000 3.410 262 G HA2 0.181 4.141 3.960 0.001 0.000 0.189 262 G HA3 0.181 4.141 3.960 0.001 0.000 0.189 262 G C -0.062 174.892 174.900 0.090 0.000 1.404 262 G CA -0.397 44.758 45.100 0.092 0.000 0.898 262 G HN 0.140 nan 8.290 nan 0.000 0.650 263 N N -0.044 118.708 118.700 0.087 0.000 2.444 263 N HA 0.325 5.065 4.740 0.001 0.000 0.255 263 N C 0.063 175.611 175.510 0.063 0.000 1.255 263 N CA -0.028 53.069 53.050 0.078 0.000 0.933 263 N CB 0.773 39.302 38.487 0.071 0.000 1.143 263 N HN 0.235 nan 8.380 nan 0.000 0.453 264 M N 1.541 121.175 119.600 0.056 0.000 2.242 264 M HA 0.217 4.697 4.480 0.001 0.000 0.344 264 M C -2.073 174.239 176.300 0.020 0.000 1.140 264 M CA -1.483 53.845 55.300 0.046 0.000 1.160 264 M CB 0.409 33.036 32.600 0.045 0.000 1.491 264 M HN 0.272 nan 8.290 nan 0.000 0.459 265 P HA 0.072 nan 4.420 nan 0.000 0.265 265 P C -0.714 176.585 177.300 -0.002 0.000 1.193 265 P CA -0.278 62.830 63.100 0.013 0.000 0.765 265 P CB 0.267 31.978 31.700 0.018 0.000 0.823 266 V N 4.126 124.040 119.914 -0.000 0.000 2.924 266 V HA 0.038 4.158 4.120 0.001 0.000 0.305 266 V C 2.121 178.224 176.094 0.015 0.000 1.073 266 V CA 0.166 62.458 62.300 -0.014 0.000 1.098 266 V CB 0.608 32.427 31.823 -0.007 0.000 1.000 266 V HN 0.608 nan 8.190 nan 0.000 0.484 267 R N 1.898 122.392 120.500 -0.010 0.000 2.062 267 R HA -0.033 4.308 4.340 0.001 0.000 0.229 267 R C -0.145 176.349 176.300 0.325 0.000 1.128 267 R CA 1.034 57.175 56.100 0.069 0.000 0.960 267 R CB 0.164 30.395 30.300 -0.115 0.000 0.855 267 R HN 0.623 nan 8.270 nan 0.000 0.432 268 W N 0.164 121.448 121.300 -0.027 0.000 2.639 268 W HA 0.414 5.075 4.660 0.001 0.000 0.347 268 W C -0.742 175.761 176.519 -0.027 0.000 1.067 268 W CA -1.257 56.074 57.345 -0.023 0.000 1.218 268 W CB 0.690 30.131 29.460 -0.033 0.000 1.393 268 W HN -0.067 nan 8.180 nan 0.000 0.557 269 L N 1.898 123.237 121.223 0.193 0.000 2.346 269 L HA 0.989 5.329 4.340 0.001 0.000 0.274 269 L C -0.128 176.780 176.870 0.063 0.000 1.007 269 L CA -0.167 54.730 54.840 0.095 0.000 0.818 269 L CB 1.769 43.859 42.059 0.052 0.000 1.284 269 L HN 0.484 nan 8.230 nan 0.000 0.424 270 G N 3.086 111.915 108.800 0.047 0.000 2.601 270 G HA2 0.568 4.528 3.960 0.001 0.000 0.291 270 G HA3 0.568 4.528 3.960 0.001 0.000 0.291 270 G C -3.287 171.626 174.900 0.022 0.000 1.456 270 G CA -0.894 44.225 45.100 0.030 0.000 0.804 270 G HN 0.492 nan 8.290 nan 0.000 0.499 271 P HA 0.298 nan 4.420 nan 0.000 0.274 271 P C -0.355 176.951 177.300 0.010 0.000 1.246 271 P CA -0.514 62.596 63.100 0.017 0.000 0.795 271 P CB 0.761 32.475 31.700 0.023 0.000 1.006 272 K N 1.400 121.800 120.400 0.001 0.000 2.350 272 K HA 0.458 4.779 4.320 0.001 0.000 0.279 272 K C 0.025 176.624 176.600 -0.001 0.000 1.027 272 K CA -0.556 55.718 56.287 -0.021 0.000 0.969 272 K CB 0.245 32.728 32.500 -0.028 0.000 0.954 272 K HN 0.526 nan 8.250 nan 0.000 0.474 273 A N 3.024 125.836 122.820 -0.014 0.000 2.475 273 A HA 0.181 4.501 4.320 0.001 0.000 0.239 273 A C -0.082 177.538 177.584 0.060 0.000 1.087 273 A CA 0.315 52.385 52.037 0.055 0.000 0.779 273 A CB 0.338 19.414 19.000 0.126 0.000 1.036 273 A HN 0.780 nan 8.150 nan 0.000 0.506 274 T N -0.826 113.787 114.554 0.099 0.000 2.868 274 T HA 0.414 4.764 4.350 0.001 0.000 0.306 274 T C -1.378 173.412 174.700 0.151 0.000 1.224 274 T CA -0.226 61.938 62.100 0.108 0.000 1.012 274 T CB 0.836 69.755 68.868 0.084 0.000 1.221 274 T HN 0.549 nan 8.240 nan 0.000 0.499 275 Y N 2.943 123.254 120.300 0.019 0.000 2.677 275 Y HA 0.141 4.692 4.550 0.001 0.000 0.335 275 Y C 1.268 177.185 175.900 0.028 0.000 1.162 275 Y CA 0.837 58.918 58.100 -0.032 0.000 1.483 275 Y CB -0.802 37.587 38.460 -0.118 0.000 1.209 275 Y HN 0.975 nan 8.280 nan 0.000 0.528 276 H N 2.026 120.833 119.070 -0.439 0.000 2.899 276 H HA -0.219 4.337 4.556 0.001 0.000 0.282 276 H C 1.475 176.722 175.328 -0.134 0.000 1.198 276 H CA 0.025 55.858 56.048 -0.359 0.000 1.140 276 H CB -1.052 28.413 29.762 -0.495 0.000 1.317 276 H HN 0.950 nan 8.280 nan 0.000 0.375 277 G N 1.183 110.019 108.800 0.060 0.000 2.432 277 G HA2 -0.303 3.658 3.960 0.001 0.000 0.219 277 G HA3 -0.303 3.658 3.960 0.001 0.000 0.219 277 G C 1.635 176.562 174.900 0.046 0.000 1.135 277 G CA 0.852 45.989 45.100 0.061 0.000 0.767 277 G HN 0.686 nan 8.290 nan 0.000 0.550 278 N N 1.299 120.022 118.700 0.039 0.000 2.512 278 N HA -0.044 4.696 4.740 0.001 0.000 0.183 278 N C 2.015 177.524 175.510 -0.001 0.000 1.073 278 N CA 1.344 54.409 53.050 0.025 0.000 0.911 278 N CB -0.209 38.293 38.487 0.024 0.000 0.964 278 N HN 0.623 nan 8.380 nan 0.000 0.447 279 I N -3.640 116.918 120.570 -0.021 0.000 3.883 279 I HA 0.258 4.428 4.170 0.001 0.000 0.305 279 I C 0.409 176.511 176.117 -0.026 0.000 1.247 279 I CA 0.233 61.505 61.300 -0.046 0.000 1.350 279 I CB 0.137 38.067 38.000 -0.117 0.000 1.194 279 I HN -0.305 nan 8.210 nan 0.000 0.441 280 D N 2.006 122.404 120.400 -0.003 0.000 2.333 280 D HA 0.161 4.802 4.640 0.001 0.000 0.208 280 D C 0.278 176.590 176.300 0.020 0.000 0.984 280 D CA 0.818 54.827 54.000 0.014 0.000 0.873 280 D CB 0.408 41.231 40.800 0.038 0.000 0.935 280 D HN 0.432 nan 8.370 nan 0.000 0.521 281 K N 0.723 121.136 120.400 0.023 0.000 2.385 281 K HA 0.480 4.801 4.320 0.001 0.000 0.248 281 K C -2.672 173.942 176.600 0.023 0.000 0.955 281 K CA -1.850 54.453 56.287 0.026 0.000 0.816 281 K CB 1.861 34.381 32.500 0.034 0.000 1.250 281 K HN -0.232 nan 8.250 nan 0.000 0.434 282 P HA -0.010 nan 4.420 nan 0.000 0.267 282 P C -0.756 176.561 177.300 0.029 0.000 1.200 282 P CA -0.168 62.945 63.100 0.021 0.000 0.772 282 P CB 0.387 32.098 31.700 0.018 0.000 0.855 283 A N 2.378 125.216 122.820 0.030 0.000 2.555 283 A HA 0.213 4.534 4.320 0.001 0.000 0.233 283 A C 0.081 177.695 177.584 0.050 0.000 1.060 283 A CA 0.090 52.153 52.037 0.044 0.000 0.759 283 A CB -0.208 18.817 19.000 0.042 0.000 0.995 283 A HN 0.386 nan 8.150 nan 0.000 0.506 284 V N 2.041 121.998 119.914 0.071 0.000 2.547 284 V HA 0.507 4.627 4.120 0.001 0.000 0.299 284 V C 0.370 176.533 176.094 0.114 0.000 1.040 284 V CA -0.308 62.034 62.300 0.071 0.000 0.913 284 V CB 1.993 33.852 31.823 0.060 0.000 0.992 284 V HN 0.964 nan 8.190 nan 0.000 0.449 285 T N 3.073 117.679 114.554 0.087 0.000 2.797 285 T HA 0.322 4.672 4.350 0.001 0.000 0.279 285 T C -0.139 174.595 174.700 0.057 0.000 0.991 285 T CA -0.308 61.866 62.100 0.123 0.000 0.979 285 T CB 0.892 69.788 68.868 0.047 0.000 0.943 285 T HN 0.745 nan 8.240 nan 0.000 0.444 286 c N 2.746 121.384 118.600 0.063 0.000 2.676 286 c HA 0.636 5.206 4.570 0.001 0.000 0.416 286 c C 1.305 175.248 174.090 -0.244 0.000 1.299 286 c CA -0.403 55.855 56.329 -0.119 0.000 2.048 286 c CB -0.069 42.298 42.510 -0.240 0.000 2.713 286 c HN 0.957 nan 8.230 nan 0.000 0.624 287 T N 1.810 116.229 114.554 -0.225 0.000 2.906 287 T HA 0.576 4.927 4.350 0.001 0.000 0.295 287 T C -3.015 171.555 174.700 -0.218 0.000 1.075 287 T CA -1.523 60.442 62.100 -0.225 0.000 1.005 287 T CB 1.623 70.430 68.868 -0.102 0.000 1.136 287 T HN 0.397 nan 8.240 nan 0.000 0.498 288 P HA 0.197 nan 4.420 nan 0.000 0.268 288 P C -0.711 176.604 177.300 0.026 0.000 1.205 288 P CA -0.321 62.751 63.100 -0.047 0.000 0.771 288 P CB 0.226 31.909 31.700 -0.030 0.000 0.858 289 N N 4.077 122.833 118.700 0.094 0.000 2.438 289 N HA 0.032 4.772 4.740 0.001 0.000 0.267 289 N C -1.672 173.864 175.510 0.042 0.000 1.222 289 N CA -1.613 51.480 53.050 0.070 0.000 0.930 289 N CB -0.047 38.491 38.487 0.085 0.000 1.083 289 N HN 0.201 nan 8.380 nan 0.000 0.476 290 P HA 0.044 nan 4.420 nan 0.000 0.245 290 P C 0.323 177.634 177.300 0.018 0.000 1.212 290 P CA 0.787 63.897 63.100 0.017 0.000 0.774 290 P CB 0.423 32.129 31.700 0.010 0.000 0.999 291 Q N -1.079 118.735 119.800 0.023 0.000 2.392 291 Q HA 0.105 4.446 4.340 0.001 0.000 0.219 291 Q C 1.006 177.019 176.000 0.022 0.000 0.895 291 Q CA -0.163 55.653 55.803 0.021 0.000 0.929 291 Q CB 0.436 29.186 28.738 0.021 0.000 1.077 291 Q HN 0.187 nan 8.270 nan 0.000 0.532 292 R N 2.724 123.240 120.500 0.027 0.000 2.404 292 R HA 0.014 4.354 4.340 0.001 0.000 0.315 292 R C -0.223 176.088 176.300 0.017 0.000 1.032 292 R CA -0.053 56.060 56.100 0.023 0.000 0.992 292 R CB 0.291 30.609 30.300 0.029 0.000 0.959 292 R HN -0.024 nan 8.270 nan 0.000 0.428 293 N N 3.005 121.712 118.700 0.013 0.000 2.513 293 N HA -0.058 4.683 4.740 0.001 0.000 0.268 293 N C 0.016 175.526 175.510 -0.000 0.000 1.180 293 N CA 0.001 53.056 53.050 0.008 0.000 0.948 293 N CB 1.072 39.566 38.487 0.011 0.000 1.083 293 N HN 0.557 nan 8.380 nan 0.000 0.455 294 D N 0.890 121.289 120.400 -0.002 0.000 2.265 294 D HA -0.153 4.488 4.640 0.001 0.000 0.208 294 D C 1.397 177.683 176.300 -0.024 0.000 0.977 294 D CA 1.188 55.181 54.000 -0.010 0.000 0.871 294 D CB 0.014 40.810 40.800 -0.007 0.000 0.925 294 D HN 0.677 nan 8.370 nan 0.000 0.485 295 S N -0.462 115.227 115.700 -0.017 0.000 2.562 295 S HA 0.007 4.478 4.470 0.001 0.000 0.221 295 S C 0.904 175.480 174.600 -0.041 0.000 0.975 295 S CA -0.286 57.901 58.200 -0.022 0.000 0.918 295 S CB 0.034 63.234 63.200 -0.000 0.000 0.772 295 S HN -0.100 nan 8.310 nan 0.000 0.531 296 V N 4.444 124.332 119.914 -0.043 0.000 2.439 296 V HA 0.299 4.420 4.120 0.001 0.000 0.271 296 V C -2.237 173.756 176.094 -0.169 0.000 1.040 296 V CA -1.802 60.451 62.300 -0.079 0.000 1.002 296 V CB 0.222 32.026 31.823 -0.032 0.000 1.000 296 V HN 0.287 nan 8.190 nan 0.000 0.477 297 P HA 0.160 nan 4.420 nan 0.000 0.269 297 P C 0.225 177.367 177.300 -0.262 0.000 1.209 297 P CA 0.010 62.888 63.100 -0.370 0.000 0.776 297 P CB 0.320 31.599 31.700 -0.702 0.000 0.876 298 T N -0.088 114.354 114.554 -0.186 0.000 2.847 298 T HA 0.162 4.512 4.350 0.001 0.000 0.279 298 T C 1.106 175.717 174.700 -0.149 0.000 0.984 298 T CA -0.628 61.387 62.100 -0.141 0.000 0.988 298 T CB 0.300 69.106 68.868 -0.103 0.000 1.040 298 T HN 0.129 nan 8.240 nan 0.000 0.528 299 L N 1.528 122.673 121.223 -0.130 0.000 2.042 299 L HA 0.056 4.396 4.340 0.001 0.000 0.210 299 L C 2.803 179.605 176.870 -0.113 0.000 1.076 299 L CA 2.468 57.236 54.840 -0.119 0.000 0.749 299 L CB -1.517 40.465 42.059 -0.129 0.000 0.893 299 L HN 0.949 nan 8.230 nan 0.000 0.432 300 A N -1.421 121.333 122.820 -0.110 0.000 1.933 300 A HA -0.254 4.066 4.320 0.001 0.000 0.218 300 A C 2.177 179.704 177.584 -0.096 0.000 1.175 300 A CA 1.792 53.772 52.037 -0.096 0.000 0.628 300 A CB -0.519 18.432 19.000 -0.082 0.000 0.814 300 A HN 0.654 nan 8.150 nan 0.000 0.444 301 Q N -1.065 118.669 119.800 -0.109 0.000 2.079 301 Q HA -0.097 4.244 4.340 0.001 0.000 0.200 301 Q C 2.220 178.144 176.000 -0.128 0.000 0.974 301 Q CA 1.615 57.348 55.803 -0.116 0.000 0.840 301 Q CB -0.257 28.400 28.738 -0.135 0.000 0.898 301 Q HN 0.702 nan 8.270 nan 0.000 0.430 302 M N -0.226 119.286 119.600 -0.147 0.000 2.117 302 M HA -0.156 4.325 4.480 0.001 0.000 0.262 302 M C 2.154 178.398 176.300 -0.094 0.000 1.065 302 M CA 1.340 56.568 55.300 -0.120 0.000 1.114 302 M CB -0.226 32.310 32.600 -0.106 0.000 1.361 302 M HN 0.176 nan 8.290 nan 0.000 0.408 303 T N -0.099 114.396 114.554 -0.099 0.000 2.746 303 T HA -0.160 4.190 4.350 0.001 0.000 0.267 303 T C 1.396 176.015 174.700 -0.134 0.000 1.039 303 T CA 1.442 63.477 62.100 -0.109 0.000 1.142 303 T CB -0.319 68.490 68.868 -0.099 0.000 0.866 303 T HN 0.315 nan 8.240 nan 0.000 0.444 304 D N 0.589 120.921 120.400 -0.114 0.000 2.097 304 D HA -0.058 4.583 4.640 0.001 0.000 0.195 304 D C 2.218 178.441 176.300 -0.128 0.000 0.989 304 D CA 1.035 54.969 54.000 -0.110 0.000 0.827 304 D CB -0.116 40.638 40.800 -0.076 0.000 0.966 304 D HN 0.137 nan 8.370 nan 0.000 0.456 305 K N 0.632 120.966 120.400 -0.110 0.000 2.097 305 K HA 0.042 4.362 4.320 0.001 0.000 0.205 305 K C 1.778 178.297 176.600 -0.134 0.000 1.050 305 K CA 1.316 57.544 56.287 -0.100 0.000 0.938 305 K CB -0.547 31.912 32.500 -0.068 0.000 0.718 305 K HN 0.032 nan 8.250 nan 0.000 0.442 306 A N 0.949 123.678 122.820 -0.152 0.000 1.865 306 A HA -0.137 4.184 4.320 0.001 0.000 0.217 306 A C 2.230 179.603 177.584 -0.353 0.000 1.191 306 A CA 1.834 53.751 52.037 -0.200 0.000 0.623 306 A CB -0.756 18.143 19.000 -0.169 0.000 0.826 306 A HN 0.331 nan 8.150 nan 0.000 0.444 307 I N -0.513 119.811 120.570 -0.409 0.000 2.163 307 I HA -0.288 3.882 4.170 0.001 0.000 0.243 307 I C 2.642 178.460 176.117 -0.498 0.000 1.085 307 I CA 1.901 62.817 61.300 -0.640 0.000 1.347 307 I CB -0.536 37.089 38.000 -0.626 0.000 1.044 307 I HN 0.574 nan 8.210 nan 0.000 0.408 308 E N 1.666 121.699 120.200 -0.279 0.000 2.038 308 E HA -0.239 4.111 4.350 0.001 0.000 0.195 308 E C 2.391 178.897 176.600 -0.156 0.000 1.000 308 E CA 1.524 57.829 56.400 -0.157 0.000 0.803 308 E CB -0.092 29.553 29.700 -0.091 0.000 0.750 308 E HN 0.470 nan 8.360 nan 0.000 0.448 309 L N 0.254 121.374 121.223 -0.170 0.000 2.046 309 L HA -0.202 4.138 4.340 0.001 0.000 0.208 309 L C 2.614 179.384 176.870 -0.166 0.000 1.077 309 L CA 0.508 55.268 54.840 -0.133 0.000 0.747 309 L CB -0.297 41.697 42.059 -0.110 0.000 0.896 309 L HN 0.227 nan 8.230 nan 0.000 0.432 310 L N -0.384 120.647 121.223 -0.320 0.000 2.179 310 L HA -0.085 4.255 4.340 0.001 0.000 0.208 310 L C 2.771 179.484 176.870 -0.260 0.000 1.096 310 L CA 1.741 56.347 54.840 -0.390 0.000 0.779 310 L CB -0.865 40.698 42.059 -0.827 0.000 0.922 310 L HN 0.315 nan 8.230 nan 0.000 0.443 311 S N -1.722 113.812 115.700 -0.278 0.000 2.555 311 S HA -0.092 4.379 4.470 0.001 0.000 0.230 311 S C 1.754 176.442 174.600 0.146 0.000 0.978 311 S CA 0.269 58.539 58.200 0.117 0.000 0.934 311 S CB -0.261 63.057 63.200 0.196 0.000 0.766 311 S HN 0.244 nan 8.310 nan 0.000 0.533 312 K N 2.063 122.495 120.400 0.054 0.000 2.211 312 K HA 0.113 4.434 4.320 0.001 0.000 0.203 312 K C 0.695 177.343 176.600 0.080 0.000 1.050 312 K CA 0.209 56.532 56.287 0.060 0.000 0.945 312 K CB -0.909 31.605 32.500 0.023 0.000 0.732 312 K HN 0.450 nan 8.250 nan 0.000 0.451 313 N N 2.246 121.007 118.700 0.101 0.000 2.475 313 N HA -0.048 4.693 4.740 0.001 0.000 0.267 313 N C 0.270 175.856 175.510 0.126 0.000 1.169 313 N CA 0.350 53.465 53.050 0.109 0.000 0.947 313 N CB 0.822 39.384 38.487 0.125 0.000 1.061 313 N HN 0.137 nan 8.380 nan 0.000 0.466 314 E N 2.480 122.734 120.200 0.090 0.000 2.371 314 E HA -0.016 4.335 4.350 0.001 0.000 0.194 314 E C 1.016 177.658 176.600 0.070 0.000 1.012 314 E CA 0.395 56.842 56.400 0.079 0.000 0.860 314 E CB 0.469 30.203 29.700 0.057 0.000 0.811 314 E HN 0.514 nan 8.360 nan 0.000 0.502 315 K N 0.434 120.876 120.400 0.071 0.000 2.076 315 K HA 0.071 4.391 4.320 0.001 0.000 0.204 315 K C 1.072 177.707 176.600 0.057 0.000 1.051 315 K CA 1.091 57.411 56.287 0.056 0.000 0.949 315 K CB 0.357 32.889 32.500 0.053 0.000 0.726 315 K HN 0.197 nan 8.250 nan 0.000 0.443 316 G N 0.404 109.260 108.800 0.093 0.000 2.369 316 G HA2 0.245 4.206 3.960 0.001 0.000 0.293 316 G HA3 0.245 4.206 3.960 0.001 0.000 0.293 316 G C -1.758 173.249 174.900 0.179 0.000 1.301 316 G CA -0.686 44.456 45.100 0.070 0.000 0.913 316 G HN 0.125 nan 8.290 nan 0.000 0.540 317 F N -1.660 118.341 119.950 0.085 0.000 2.654 317 F HA 0.856 5.384 4.527 0.001 0.000 0.308 317 F C -1.460 174.416 175.800 0.127 0.000 1.108 317 F CA -2.135 55.919 58.000 0.089 0.000 0.957 317 F CB 1.632 40.657 39.000 0.041 0.000 1.309 317 F HN 0.742 nan 8.300 nan 0.000 0.446 318 F N 4.453 124.558 119.950 0.257 0.000 2.458 318 F HA 0.820 5.347 4.527 0.001 0.000 0.336 318 F C -1.908 174.058 175.800 0.277 0.000 1.114 318 F CA -1.214 56.894 58.000 0.179 0.000 0.987 318 F CB 1.743 40.793 39.000 0.085 0.000 1.130 318 F HN 0.745 nan 8.300 nan 0.000 0.458 319 L N 6.170 127.091 121.223 -0.503 0.000 2.476 319 L HA 0.432 4.773 4.340 0.001 0.000 0.269 319 L C -1.526 175.021 176.870 -0.538 0.000 0.965 319 L CA -0.268 54.398 54.840 -0.290 0.000 0.845 319 L CB 1.935 43.974 42.059 -0.034 0.000 1.259 319 L HN 0.764 nan 8.230 nan 0.000 0.403 320 Q N 3.756 123.422 119.800 -0.223 0.000 2.271 320 Q HA 0.722 5.063 4.340 0.001 0.000 0.258 320 Q C -1.789 174.222 176.000 0.018 0.000 0.936 320 Q CA -0.731 55.033 55.803 -0.066 0.000 0.909 320 Q CB 1.829 30.703 28.738 0.226 0.000 1.253 320 Q HN 0.645 nan 8.270 nan 0.000 0.440 321 V N 5.065 124.980 119.914 0.001 0.000 2.407 321 V HA 0.304 4.425 4.120 0.001 0.000 0.291 321 V C -1.313 174.835 176.094 0.091 0.000 1.018 321 V CA -0.772 61.544 62.300 0.026 0.000 0.842 321 V CB 1.081 32.878 31.823 -0.043 0.000 0.996 321 V HN 0.723 nan 8.190 nan 0.000 0.426 322 Y N 3.449 123.740 120.300 -0.015 0.000 2.331 322 Y HA 0.750 5.301 4.550 0.001 0.000 0.334 322 Y C 0.369 176.258 175.900 -0.018 0.000 0.960 322 Y CA -1.118 56.983 58.100 0.003 0.000 1.130 322 Y CB 1.943 40.444 38.460 0.067 0.000 1.164 322 Y HN 0.649 nan 8.280 nan 0.000 0.458 323 G N 4.084 112.602 108.800 -0.469 0.000 2.655 323 G HA2 0.506 4.466 3.960 0.001 0.000 0.334 323 G HA3 0.506 4.466 3.960 0.001 0.000 0.334 323 G C 0.234 174.709 174.900 -0.708 0.000 1.099 323 G CA -0.044 44.763 45.100 -0.489 0.000 1.075 323 G HN 0.976 nan 8.290 nan 0.000 0.463 324 A N 2.081 124.404 122.820 -0.828 0.000 1.935 324 A HA 0.140 4.460 4.320 0.001 0.000 0.214 324 A C 2.304 179.751 177.584 -0.227 0.000 1.178 324 A CA 1.379 53.023 52.037 -0.655 0.000 0.640 324 A CB 0.009 18.772 19.000 -0.396 0.000 0.825 324 A HN 0.502 nan 8.150 nan 0.000 0.447 325 S N -0.115 115.468 115.700 -0.194 0.000 2.607 325 S HA 0.112 4.582 4.470 0.001 0.000 0.224 325 S C 1.488 176.020 174.600 -0.112 0.000 0.969 325 S CA 0.200 58.338 58.200 -0.103 0.000 0.927 325 S CB -0.501 62.645 63.200 -0.091 0.000 0.772 325 S HN 0.523 nan 8.310 nan 0.000 0.533 326 I N 1.707 122.184 120.570 -0.154 0.000 2.113 326 I HA -0.214 3.957 4.170 0.001 0.000 0.238 326 I C 2.591 178.627 176.117 -0.134 0.000 1.070 326 I CA 1.507 62.715 61.300 -0.154 0.000 1.332 326 I CB -0.351 37.546 38.000 -0.173 0.000 1.044 326 I HN 0.333 nan 8.210 nan 0.000 0.402 327 D N 1.442 121.797 120.400 -0.075 0.000 2.117 327 D HA -0.221 4.419 4.640 0.001 0.000 0.197 327 D C 2.019 178.377 176.300 0.097 0.000 0.987 327 D CA 1.513 55.517 54.000 0.008 0.000 0.829 327 D CB 0.076 41.003 40.800 0.212 0.000 0.961 327 D HN 0.322 nan 8.370 nan 0.000 0.460 328 K N -0.392 120.093 120.400 0.143 0.000 2.097 328 K HA -0.098 4.223 4.320 0.001 0.000 0.205 328 K C 2.368 179.030 176.600 0.102 0.000 1.050 328 K CA 0.748 57.155 56.287 0.199 0.000 0.938 328 K CB 0.067 32.639 32.500 0.120 0.000 0.718 328 K HN 0.161 nan 8.250 nan 0.000 0.442 329 Q N 0.722 120.519 119.800 -0.005 0.000 2.187 329 Q HA -0.101 4.239 4.340 0.001 0.000 0.199 329 Q C 1.607 177.545 176.000 -0.103 0.000 0.957 329 Q CA 0.995 56.770 55.803 -0.047 0.000 0.857 329 Q CB -0.088 28.613 28.738 -0.062 0.000 0.929 329 Q HN 0.307 nan 8.270 nan 0.000 0.453 330 D N 0.094 120.386 120.400 -0.179 0.000 2.117 330 D HA -0.171 4.470 4.640 0.001 0.000 0.197 330 D C 1.680 177.843 176.300 -0.228 0.000 0.987 330 D CA 0.921 54.743 54.000 -0.296 0.000 0.829 330 D CB 0.193 40.436 40.800 -0.928 0.000 0.961 330 D HN 0.336 nan 8.370 nan 0.000 0.460 331 H N -0.148 118.891 119.070 -0.053 0.000 2.387 331 H HA -0.018 4.538 4.556 0.001 0.000 0.299 331 H C 1.624 176.944 175.328 -0.013 0.000 1.090 331 H CA 1.323 57.445 56.048 0.123 0.000 1.332 331 H CB 0.048 29.917 29.762 0.178 0.000 1.386 331 H HN 0.118 nan 8.280 nan 0.000 0.516 332 A N 0.216 123.055 122.820 0.030 0.000 2.251 332 A HA 0.424 4.744 4.320 0.001 0.000 0.209 332 A C 1.447 178.897 177.584 -0.224 0.000 1.187 332 A CA 0.701 52.704 52.037 -0.056 0.000 0.823 332 A CB -0.202 18.781 19.000 -0.030 0.000 0.846 332 A HN 0.398 nan 8.150 nan 0.000 0.486 333 A N 0.033 122.558 122.820 -0.492 0.000 2.739 333 A HA -0.181 4.139 4.320 0.001 0.000 0.296 333 A C 0.170 177.374 177.584 -0.634 0.000 1.488 333 A CA 0.900 52.261 52.037 -1.127 0.000 0.746 333 A CB -2.319 16.238 19.000 -0.739 0.000 1.047 333 A HN 0.595 nan 8.150 nan 0.000 0.477 334 N N -0.412 118.071 118.700 -0.362 0.000 2.696 334 N HA 0.398 5.139 4.740 0.001 0.000 0.246 334 N C -1.875 173.624 175.510 -0.018 0.000 1.057 334 N CA -1.718 51.257 53.050 -0.125 0.000 0.867 334 N CB 1.226 39.668 38.487 -0.075 0.000 1.141 334 N HN 0.066 nan 8.380 nan 0.000 0.517 335 P HA -0.089 nan 4.420 nan 0.000 0.215 335 P C 1.333 178.642 177.300 0.016 0.000 1.157 335 P CA 1.088 64.258 63.100 0.117 0.000 0.874 335 P CB 0.374 32.153 31.700 0.132 0.000 0.790 336 c N -1.003 117.604 118.600 0.012 0.000 2.429 336 c HA -0.047 4.524 4.570 0.001 0.000 0.277 336 c C 2.968 177.114 174.090 0.094 0.000 1.262 336 c CA 1.502 57.873 56.329 0.071 0.000 1.733 336 c CB -2.037 40.530 42.510 0.096 0.000 2.010 336 c HN 0.306 nan 8.230 nan 0.000 0.483 337 G N -0.595 108.228 108.800 0.038 0.000 2.491 337 G HA2 -0.328 3.632 3.960 0.001 0.000 0.218 337 G HA3 -0.328 3.632 3.960 0.001 0.000 0.218 337 G C 1.546 176.390 174.900 -0.094 0.000 1.180 337 G CA 1.157 46.250 45.100 -0.011 0.000 0.774 337 G HN 0.676 nan 8.290 nan 0.000 0.562 338 Q N -0.094 119.659 119.800 -0.077 0.000 2.002 338 Q HA -0.103 4.237 4.340 0.001 0.000 0.204 338 Q C 2.680 178.577 176.000 -0.171 0.000 0.988 338 Q CA 1.512 57.251 55.803 -0.106 0.000 0.843 338 Q CB -0.255 28.460 28.738 -0.038 0.000 0.908 338 Q HN 0.549 nan 8.270 nan 0.000 0.420 339 I N 0.476 120.954 120.570 -0.154 0.000 2.151 339 I HA -0.268 3.902 4.170 0.001 0.000 0.243 339 I C 2.385 178.190 176.117 -0.521 0.000 1.080 339 I CA 1.302 62.477 61.300 -0.209 0.000 1.339 339 I CB -0.724 37.208 38.000 -0.114 0.000 1.039 339 I HN 0.424 nan 8.210 nan 0.000 0.409 340 G N 0.230 108.543 108.800 -0.812 0.000 2.442 340 G HA2 -0.225 3.735 3.960 0.001 0.000 0.219 340 G HA3 -0.225 3.735 3.960 0.001 0.000 0.219 340 G C 1.541 175.950 174.900 -0.818 0.000 1.141 340 G CA 0.645 44.840 45.100 -1.509 0.000 0.763 340 G HN 0.307 nan 8.290 nan 0.000 0.554 341 E N 0.400 120.311 120.200 -0.482 0.000 2.216 341 E HA -0.042 4.309 4.350 0.001 0.000 0.192 341 E C 2.752 179.150 176.600 -0.338 0.000 0.988 341 E CA 1.048 57.241 56.400 -0.346 0.000 0.834 341 E CB -0.605 28.946 29.700 -0.249 0.000 0.772 341 E HN 0.373 nan 8.360 nan 0.000 0.479 342 T N 1.073 115.422 114.554 -0.343 0.000 2.777 342 T HA -0.075 4.275 4.350 0.001 0.000 0.266 342 T C 2.189 176.631 174.700 -0.431 0.000 1.040 342 T CA 1.022 62.915 62.100 -0.346 0.000 1.141 342 T CB -0.239 68.470 68.868 -0.265 0.000 0.868 342 T HN -0.032 nan 8.240 nan 0.000 0.444 343 V N 2.117 121.791 119.914 -0.401 0.000 2.332 343 V HA -0.204 3.917 4.120 0.001 0.000 0.248 343 V C 2.499 178.420 176.094 -0.288 0.000 1.055 343 V CA 1.964 64.077 62.300 -0.312 0.000 1.038 343 V CB -0.678 30.970 31.823 -0.291 0.000 0.651 343 V HN 0.449 nan 8.190 nan 0.000 0.450 344 D N -0.109 120.099 120.400 -0.319 0.000 2.133 344 D HA -0.198 4.442 4.640 0.001 0.000 0.195 344 D C 1.929 178.091 176.300 -0.230 0.000 0.997 344 D CA 1.417 55.271 54.000 -0.243 0.000 0.840 344 D CB -0.177 40.476 40.800 -0.245 0.000 0.947 344 D HN 0.312 nan 8.370 nan 0.000 0.452 345 L N 0.471 121.529 121.223 -0.275 0.000 2.056 345 L HA -0.064 4.276 4.340 0.001 0.000 0.207 345 L C 1.764 178.470 176.870 -0.274 0.000 1.078 345 L CA 2.039 56.721 54.840 -0.263 0.000 0.749 345 L CB -0.880 41.008 42.059 -0.284 0.000 0.901 345 L HN 0.032 nan 8.230 nan 0.000 0.433 346 D N -0.920 119.265 120.400 -0.360 0.000 2.144 346 D HA -0.224 4.416 4.640 0.001 0.000 0.199 346 D C 1.894 178.071 176.300 -0.205 0.000 0.984 346 D CA 1.473 55.253 54.000 -0.367 0.000 0.834 346 D CB 0.031 40.479 40.800 -0.587 0.000 0.955 346 D HN 0.543 nan 8.370 nan 0.000 0.465 347 E N 0.102 120.206 120.200 -0.159 0.000 2.058 347 E HA -0.190 4.160 4.350 0.001 0.000 0.194 347 E C 2.247 178.787 176.600 -0.102 0.000 0.997 347 E CA 1.078 57.417 56.400 -0.100 0.000 0.801 347 E CB -0.259 29.392 29.700 -0.081 0.000 0.746 347 E HN 0.403 nan 8.360 nan 0.000 0.450 348 A N 1.044 123.790 122.820 -0.122 0.000 1.940 348 A HA -0.166 4.154 4.320 0.001 0.000 0.219 348 A C 2.520 180.044 177.584 -0.101 0.000 1.176 348 A CA 1.330 53.302 52.037 -0.109 0.000 0.631 348 A CB -0.687 18.241 19.000 -0.120 0.000 0.814 348 A HN 0.124 nan 8.150 nan 0.000 0.446 349 V N -0.156 119.683 119.914 -0.125 0.000 2.343 349 V HA -0.326 3.795 4.120 0.001 0.000 0.247 349 V C 2.609 178.651 176.094 -0.088 0.000 1.051 349 V CA 2.181 64.412 62.300 -0.114 0.000 1.036 349 V CB -1.006 30.726 31.823 -0.152 0.000 0.654 349 V HN 0.633 nan 8.190 nan 0.000 0.451 350 Q N -0.322 119.425 119.800 -0.088 0.000 2.077 350 Q HA -0.247 4.094 4.340 0.001 0.000 0.206 350 Q C 2.564 178.544 176.000 -0.033 0.000 0.989 350 Q CA 1.642 57.408 55.803 -0.060 0.000 0.853 350 Q CB -0.286 28.423 28.738 -0.048 0.000 0.907 350 Q HN 0.493 nan 8.270 nan 0.000 0.418 351 R N 0.050 120.532 120.500 -0.031 0.000 2.105 351 R HA -0.111 4.229 4.340 0.001 0.000 0.239 351 R C 2.073 178.395 176.300 0.036 0.000 1.135 351 R CA 1.387 57.484 56.100 -0.005 0.000 0.967 351 R CB -0.916 29.364 30.300 -0.034 0.000 0.861 351 R HN 0.311 nan 8.270 nan 0.000 0.442 352 A N 0.914 123.743 122.820 0.015 0.000 1.872 352 A HA -0.086 4.234 4.320 0.001 0.000 0.214 352 A C 2.194 179.838 177.584 0.099 0.000 1.187 352 A CA 0.809 52.886 52.037 0.067 0.000 0.614 352 A CB -0.434 18.575 19.000 0.014 0.000 0.826 352 A HN 0.108 nan 8.150 nan 0.000 0.442 353 L N 0.933 122.154 121.223 -0.003 0.000 2.042 353 L HA -0.204 4.136 4.340 0.001 0.000 0.210 353 L C 2.656 179.477 176.870 -0.081 0.000 1.076 353 L CA 2.439 57.220 54.840 -0.099 0.000 0.749 353 L CB -0.799 41.162 42.059 -0.162 0.000 0.893 353 L HN 0.730 nan 8.230 nan 0.000 0.432 354 E N -2.055 118.140 120.200 -0.008 0.000 2.158 354 E HA -0.246 4.104 4.350 0.001 0.000 0.191 354 E C 2.318 178.953 176.600 0.059 0.000 0.982 354 E CA 0.908 57.310 56.400 0.004 0.000 0.823 354 E CB -0.803 28.905 29.700 0.013 0.000 0.766 354 E HN 0.425 nan 8.360 nan 0.000 0.468 355 F N 2.739 122.689 119.950 -0.000 0.000 2.146 355 F HA -0.020 4.507 4.527 0.001 0.000 0.298 355 F C 2.383 178.220 175.800 0.062 0.000 1.096 355 F CA 1.584 59.606 58.000 0.038 0.000 1.275 355 F CB -0.229 38.808 39.000 0.061 0.000 1.008 355 F HN 0.062 nan 8.300 nan 0.000 0.480 356 A N 0.169 123.022 122.820 0.056 0.000 1.930 356 A HA -0.175 4.145 4.320 0.001 0.000 0.217 356 A C 2.237 179.845 177.584 0.039 0.000 1.175 356 A CA 1.618 53.677 52.037 0.038 0.000 0.627 356 A CB -0.799 18.360 19.000 0.264 0.000 0.815 356 A HN 0.464 nan 8.150 nan 0.000 0.443 357 K N 0.508 120.904 120.400 -0.007 0.000 2.147 357 K HA -0.181 4.140 4.320 0.001 0.000 0.205 357 K C 1.962 178.556 176.600 -0.010 0.000 1.049 357 K CA 1.831 58.130 56.287 0.018 0.000 0.936 357 K CB -0.098 32.345 32.500 -0.095 0.000 0.722 357 K HN 0.638 nan 8.250 nan 0.000 0.446 358 K N -0.900 119.442 120.400 -0.097 0.000 2.308 358 K HA 0.010 4.331 4.320 0.001 0.000 0.197 358 K C 1.787 178.286 176.600 -0.168 0.000 1.049 358 K CA 0.340 56.562 56.287 -0.108 0.000 0.991 358 K CB 0.154 32.600 32.500 -0.090 0.000 0.836 358 K HN -0.038 nan 8.250 nan 0.000 0.500 359 E N 1.274 121.280 120.200 -0.324 0.000 2.107 359 E HA -0.120 4.231 4.350 0.001 0.000 0.191 359 E C 1.215 177.716 176.600 -0.164 0.000 0.982 359 E CA 1.720 57.919 56.400 -0.335 0.000 0.809 359 E CB -0.006 29.285 29.700 -0.681 0.000 0.756 359 E HN 0.590 nan 8.360 nan 0.000 0.459 360 G N 0.691 109.424 108.800 -0.113 0.000 2.268 360 G HA2 -0.241 3.720 3.960 0.001 0.000 0.240 360 G HA3 -0.241 3.720 3.960 0.001 0.000 0.240 360 G C 0.722 175.585 174.900 -0.062 0.000 1.010 360 G CA 0.414 45.480 45.100 -0.056 0.000 0.618 360 G HN 0.327 nan 8.290 nan 0.000 0.516 361 N N 0.944 119.603 118.700 -0.067 0.000 2.351 361 N HA 0.216 4.957 4.740 0.001 0.000 0.254 361 N C -0.501 174.978 175.510 -0.053 0.000 1.241 361 N CA 0.312 53.328 53.050 -0.057 0.000 0.883 361 N CB 1.168 39.629 38.487 -0.043 0.000 1.202 361 N HN 0.315 nan 8.380 nan 0.000 0.512 362 T N 1.485 116.018 114.554 -0.035 0.000 2.797 362 T HA 0.342 4.692 4.350 0.001 0.000 0.279 362 T C -0.328 174.382 174.700 0.017 0.000 0.991 362 T CA -0.454 61.645 62.100 -0.002 0.000 0.979 362 T CB 1.870 70.800 68.868 0.103 0.000 0.943 362 T HN 0.019 nan 8.240 nan 0.000 0.444 363 L N 5.503 126.721 121.223 -0.009 0.000 2.264 363 L HA 0.669 5.010 4.340 0.001 0.000 0.289 363 L C -0.969 175.920 176.870 0.032 0.000 1.044 363 L CA -0.237 54.606 54.840 0.005 0.000 0.807 363 L CB 0.641 42.696 42.059 -0.006 0.000 1.192 363 L HN 0.397 nan 8.230 nan 0.000 0.425 364 V N 6.892 126.861 119.914 0.091 0.000 2.495 364 V HA 0.546 4.667 4.120 0.001 0.000 0.298 364 V C 0.022 176.132 176.094 0.028 0.000 1.031 364 V CA -0.420 61.923 62.300 0.072 0.000 0.871 364 V CB 1.592 33.496 31.823 0.134 0.000 0.988 364 V HN 0.669 nan 8.190 nan 0.000 0.432 365 I N 4.544 125.091 120.570 -0.038 0.000 2.533 365 I HA 0.603 4.773 4.170 0.001 0.000 0.290 365 I C -1.015 175.029 176.117 -0.121 0.000 1.056 365 I CA -0.915 60.339 61.300 -0.076 0.000 1.057 365 I CB 2.381 40.323 38.000 -0.096 0.000 1.240 365 I HN 0.262 nan 8.210 nan 0.000 0.423 366 V N 4.303 124.138 119.914 -0.132 0.000 2.483 366 V HA 0.717 4.837 4.120 0.001 0.000 0.297 366 V C -0.186 175.789 176.094 -0.199 0.000 1.027 366 V CA -0.256 61.948 62.300 -0.160 0.000 0.855 366 V CB 1.681 33.422 31.823 -0.137 0.000 0.995 366 V HN 0.910 nan 8.190 nan 0.000 0.424 367 T N 2.718 117.134 114.554 -0.231 0.000 2.648 367 T HA 0.840 5.190 4.350 0.001 0.000 0.304 367 T C -1.362 173.222 174.700 -0.193 0.000 1.312 367 T CA 0.373 62.322 62.100 -0.252 0.000 1.023 367 T CB 1.889 70.513 68.868 -0.407 0.000 1.612 367 T HN 1.125 nan 8.240 nan 0.000 0.487 368 A N 0.429 123.172 122.820 -0.128 0.000 2.430 368 A HA 0.682 5.002 4.320 0.001 0.000 0.300 368 A C 0.521 178.112 177.584 0.011 0.000 1.124 368 A CA 0.037 52.018 52.037 -0.094 0.000 0.766 368 A CB 1.219 20.143 19.000 -0.126 0.000 1.328 368 A HN 0.882 nan 8.150 nan 0.000 0.424 369 D N -0.567 119.822 120.400 -0.018 0.000 2.249 369 D HA 0.112 4.753 4.640 0.001 0.000 0.205 369 D C 0.398 176.631 176.300 -0.112 0.000 0.962 369 D CA 1.773 55.867 54.000 0.156 0.000 0.860 369 D CB -0.281 40.714 40.800 0.326 0.000 0.955 369 D HN 0.826 nan 8.370 nan 0.000 0.505 370 H N -3.078 115.816 119.070 -0.294 0.000 2.921 370 H HA 0.660 5.216 4.556 0.001 0.000 0.287 370 H C -1.287 173.859 175.328 -0.304 0.000 1.434 370 H CA -0.809 54.810 56.048 -0.715 0.000 1.178 370 H CB 0.512 30.025 29.762 -0.416 0.000 1.836 370 H HN 0.062 nan 8.280 nan 0.000 0.495 371 A N 0.407 123.264 122.820 0.061 0.000 2.250 371 A HA 0.586 4.906 4.320 0.001 0.000 0.283 371 A C -0.400 177.313 177.584 0.214 0.000 1.206 371 A CA -0.020 52.103 52.037 0.144 0.000 0.840 371 A CB 0.441 19.560 19.000 0.199 0.000 1.220 371 A HN 0.804 nan 8.150 nan 0.000 0.505 372 H N -3.002 116.126 119.070 0.098 0.000 3.199 372 H HA 0.600 5.156 4.556 0.001 0.000 0.292 372 H C 1.031 176.407 175.328 0.081 0.000 1.600 372 H CA 0.185 56.286 56.048 0.087 0.000 1.235 372 H CB 1.570 31.340 29.762 0.014 0.000 1.839 372 H HN 0.611 nan 8.280 nan 0.000 0.623 373 A N 0.320 123.448 122.820 0.514 0.000 1.874 373 A HA -0.021 4.300 4.320 0.001 0.000 0.214 373 A C 0.867 178.500 177.584 0.081 0.000 1.189 373 A CA 1.068 53.283 52.037 0.296 0.000 0.615 373 A CB -0.823 18.425 19.000 0.413 0.000 0.830 373 A HN 0.566 nan 8.150 nan 0.000 0.443 374 S N 0.555 116.233 115.700 -0.037 0.000 2.575 374 S HA 0.235 4.706 4.470 0.001 0.000 0.295 374 S C -0.251 174.213 174.600 -0.227 0.000 1.267 374 S CA -0.113 57.830 58.200 -0.428 0.000 1.074 374 S CB 0.143 63.086 63.200 -0.428 0.000 0.829 374 S HN 0.511 nan 8.310 nan 0.000 0.497 375 Q N 2.218 121.865 119.800 -0.255 0.000 2.377 375 Q HA 0.541 4.881 4.340 0.001 0.000 0.271 375 Q C -0.754 175.179 176.000 -0.111 0.000 1.077 375 Q CA -0.765 54.966 55.803 -0.120 0.000 0.820 375 Q CB 2.111 30.811 28.738 -0.064 0.000 1.347 375 Q HN 0.756 nan 8.270 nan 0.000 0.444 376 I N 2.609 123.147 120.570 -0.052 0.000 2.325 376 I HA 0.266 4.437 4.170 0.001 0.000 0.291 376 I C -0.152 175.957 176.117 -0.013 0.000 1.019 376 I CA -0.560 60.724 61.300 -0.026 0.000 1.302 376 I CB 0.650 38.649 38.000 -0.002 0.000 1.401 376 I HN 0.283 nan 8.210 nan 0.000 0.485 377 V N 2.977 122.886 119.914 -0.008 0.000 3.102 377 V HA 0.827 4.947 4.120 0.001 0.000 0.312 377 V C 0.208 176.305 176.094 0.006 0.000 1.135 377 V CA -1.223 61.077 62.300 0.000 0.000 1.022 377 V CB 1.498 33.322 31.823 0.001 0.000 1.056 377 V HN 0.752 nan 8.190 nan 0.000 0.436 378 A N 2.134 124.957 122.820 0.006 0.000 2.540 378 A HA 0.483 4.803 4.320 0.001 0.000 0.239 378 A C -1.239 176.347 177.584 0.004 0.000 1.061 378 A CA -0.477 51.563 52.037 0.005 0.000 0.758 378 A CB -0.405 18.596 19.000 0.003 0.000 0.991 378 A HN 0.849 nan 8.150 nan 0.000 0.502 379 P HA -0.177 nan 4.420 nan 0.000 0.218 379 P C 0.429 177.724 177.300 -0.007 0.000 1.146 379 P CA 1.887 64.989 63.100 0.003 0.000 0.813 379 P CB -0.026 31.676 31.700 0.004 0.000 0.778 380 D N -3.428 116.964 120.400 -0.013 0.000 2.339 380 D HA -0.020 4.620 4.640 0.001 0.000 0.217 380 D C 0.039 176.319 176.300 -0.033 0.000 1.050 380 D CA 0.019 54.004 54.000 -0.026 0.000 0.856 380 D CB -1.105 39.682 40.800 -0.022 0.000 0.922 380 D HN -0.104 nan 8.370 nan 0.000 0.518 381 T N 1.400 115.943 114.554 -0.019 0.000 2.866 381 T HA -0.015 4.335 4.350 0.001 0.000 0.293 381 T C 0.142 174.823 174.700 -0.032 0.000 1.005 381 T CA 0.150 62.242 62.100 -0.013 0.000 1.162 381 T CB 0.500 69.372 68.868 0.006 0.000 0.968 381 T HN 0.104 nan 8.240 nan 0.000 0.530 382 K N 2.793 123.172 120.400 -0.034 0.000 2.334 382 K HA 0.594 4.914 4.320 0.001 0.000 0.265 382 K C -0.270 176.372 176.600 0.069 0.000 1.039 382 K CA -0.463 55.795 56.287 -0.048 0.000 0.920 382 K CB 1.415 33.846 32.500 -0.116 0.000 1.160 382 K HN 0.628 nan 8.250 nan 0.000 0.451 383 A N 3.366 126.264 122.820 0.131 0.000 2.350 383 A HA 0.605 4.925 4.320 0.001 0.000 0.318 383 A C -2.095 175.632 177.584 0.237 0.000 1.132 383 A CA -1.401 50.728 52.037 0.153 0.000 0.811 383 A CB 0.762 19.833 19.000 0.119 0.000 1.313 383 A HN 0.402 nan 8.150 nan 0.000 0.454 384 P HA 0.146 nan 4.420 nan 0.000 0.235 384 P C 0.918 178.379 177.300 0.268 0.000 1.177 384 P CA 1.079 64.344 63.100 0.274 0.000 0.785 384 P CB 0.314 32.104 31.700 0.150 0.000 0.885 385 G N -0.100 108.836 108.800 0.227 0.000 2.882 385 G HA2 0.530 4.490 3.960 0.001 0.000 0.164 385 G HA3 0.530 4.490 3.960 0.001 0.000 0.164 385 G C -0.887 174.163 174.900 0.249 0.000 1.429 385 G CA -0.573 44.649 45.100 0.202 0.000 1.059 385 G HN 0.023 nan 8.290 nan 0.000 0.581 386 L N 1.069 122.432 121.223 0.233 0.000 2.296 386 L HA 0.531 4.871 4.340 0.001 0.000 0.286 386 L C 0.321 177.351 176.870 0.267 0.000 1.023 386 L CA -0.657 54.321 54.840 0.229 0.000 0.812 386 L CB 1.807 43.971 42.059 0.174 0.000 1.223 386 L HN 0.679 nan 8.230 nan 0.000 0.421 387 T N 0.126 114.799 114.554 0.197 0.000 2.907 387 T HA 0.692 5.042 4.350 0.001 0.000 0.290 387 T C -0.836 173.950 174.700 0.143 0.000 1.066 387 T CA -0.818 61.383 62.100 0.168 0.000 1.012 387 T CB 2.547 71.479 68.868 0.108 0.000 1.184 387 T HN 0.620 nan 8.240 nan 0.000 0.522 388 Q N -0.205 119.671 119.800 0.125 0.000 2.386 388 Q HA 0.610 4.950 4.340 0.001 0.000 0.274 388 Q C -1.998 174.051 176.000 0.082 0.000 1.011 388 Q CA -0.966 54.898 55.803 0.103 0.000 0.867 388 Q CB 2.095 30.907 28.738 0.123 0.000 1.409 388 Q HN 1.171 nan 8.270 nan 0.000 0.395 389 A N 3.740 126.601 122.820 0.069 0.000 2.292 389 A HA 0.758 5.079 4.320 0.001 0.000 0.319 389 A C -1.268 176.369 177.584 0.088 0.000 1.206 389 A CA -0.454 51.623 52.037 0.067 0.000 0.835 389 A CB 0.513 19.541 19.000 0.048 0.000 1.164 389 A HN 0.649 nan 8.150 nan 0.000 0.505 390 L N 2.263 123.557 121.223 0.117 0.000 2.346 390 L HA 0.387 4.727 4.340 0.001 0.000 0.274 390 L C -0.270 176.710 176.870 0.182 0.000 1.007 390 L CA -0.803 54.153 54.840 0.192 0.000 0.818 390 L CB 1.912 44.136 42.059 0.274 0.000 1.284 390 L HN 0.614 nan 8.230 nan 0.000 0.424 391 N N 1.671 120.482 118.700 0.185 0.000 2.415 391 N HA 0.179 4.919 4.740 0.001 0.000 0.246 391 N C -0.062 175.393 175.510 -0.092 0.000 1.078 391 N CA -0.122 52.961 53.050 0.055 0.000 0.942 391 N CB 1.315 39.816 38.487 0.024 0.000 1.140 391 N HN 0.696 nan 8.380 nan 0.000 0.501 392 T N -1.245 113.229 114.554 -0.134 0.000 2.770 392 T HA 0.176 4.526 4.350 0.001 0.000 0.281 392 T C 1.299 175.797 174.700 -0.337 0.000 0.981 392 T CA -0.478 61.424 62.100 -0.329 0.000 0.955 392 T CB 1.549 70.344 68.868 -0.122 0.000 1.060 392 T HN 0.274 nan 8.240 nan 0.000 0.531 393 K N -0.206 119.990 120.400 -0.340 0.000 2.283 393 K HA -0.106 4.214 4.320 0.001 0.000 0.202 393 K C 1.011 177.531 176.600 -0.134 0.000 1.048 393 K CA 1.094 57.248 56.287 -0.223 0.000 0.948 393 K CB -0.287 32.110 32.500 -0.172 0.000 0.742 393 K HN 0.553 nan 8.250 nan 0.000 0.458 394 D N -0.118 120.215 120.400 -0.111 0.000 2.371 394 D HA -0.028 4.612 4.640 0.001 0.000 0.221 394 D C 0.894 177.157 176.300 -0.063 0.000 0.986 394 D CA 0.949 54.906 54.000 -0.071 0.000 0.899 394 D CB 0.159 40.928 40.800 -0.053 0.000 0.902 394 D HN 0.454 nan 8.370 nan 0.000 0.530 395 G N 0.513 109.266 108.800 -0.078 0.000 2.198 395 G HA2 -0.152 3.809 3.960 0.001 0.000 0.260 395 G HA3 -0.152 3.809 3.960 0.001 0.000 0.260 395 G C 0.312 175.188 174.900 -0.041 0.000 1.025 395 G CA 0.435 45.499 45.100 -0.060 0.000 0.769 395 G HN 0.638 nan 8.290 nan 0.000 0.507 396 A N -1.337 121.460 122.820 -0.039 0.000 2.386 396 A HA 0.970 5.290 4.320 0.001 0.000 0.308 396 A C 0.246 177.826 177.584 -0.006 0.000 1.128 396 A CA -0.019 52.007 52.037 -0.019 0.000 0.789 396 A CB 1.996 20.987 19.000 -0.015 0.000 1.325 396 A HN 1.861 nan 8.150 nan 0.000 0.437 397 V N 0.428 120.347 119.914 0.009 0.000 2.439 397 V HA 0.711 4.832 4.120 0.001 0.000 0.282 397 V C -0.145 175.972 176.094 0.040 0.000 1.039 397 V CA -0.507 61.811 62.300 0.030 0.000 0.913 397 V CB 0.929 32.769 31.823 0.028 0.000 0.983 397 V HN 0.969 nan 8.190 nan 0.000 0.460 398 M N 6.061 125.702 119.600 0.069 0.000 2.336 398 M HA 0.669 5.149 4.480 0.001 0.000 0.342 398 M C -1.428 174.913 176.300 0.068 0.000 1.128 398 M CA -0.564 54.778 55.300 0.070 0.000 1.016 398 M CB 1.838 34.498 32.600 0.099 0.000 1.665 398 M HN 0.646 nan 8.290 nan 0.000 0.445 399 V N 6.093 126.034 119.914 0.045 0.000 2.435 399 V HA 0.469 4.589 4.120 0.001 0.000 0.290 399 V C -0.238 175.868 176.094 0.021 0.000 1.030 399 V CA -0.500 61.823 62.300 0.039 0.000 0.881 399 V CB 1.733 33.573 31.823 0.028 0.000 0.983 399 V HN 0.940 nan 8.190 nan 0.000 0.445 400 M N 3.356 122.968 119.600 0.021 0.000 2.436 400 M HA 0.509 4.989 4.480 0.001 0.000 0.331 400 M C -0.239 176.019 176.300 -0.071 0.000 1.135 400 M CA -0.137 55.131 55.300 -0.053 0.000 0.987 400 M CB 2.094 34.659 32.600 -0.059 0.000 1.687 400 M HN 0.618 nan 8.290 nan 0.000 0.445 401 S N 1.904 117.490 115.700 -0.190 0.000 2.502 401 S HA 0.631 5.101 4.470 0.001 0.000 0.304 401 S C -1.790 172.629 174.600 -0.302 0.000 1.097 401 S CA -0.538 57.593 58.200 -0.114 0.000 1.045 401 S CB 0.663 63.847 63.200 -0.027 0.000 1.019 401 S HN 0.507 nan 8.310 nan 0.000 0.481 402 Y N 2.536 122.877 120.300 0.068 0.000 2.464 402 Y HA 0.521 5.072 4.550 0.001 0.000 0.326 402 Y C 1.098 177.048 175.900 0.084 0.000 0.969 402 Y CA -0.784 57.362 58.100 0.076 0.000 1.270 402 Y CB 1.607 40.110 38.460 0.071 0.000 1.103 402 Y HN 0.818 nan 8.280 nan 0.000 0.491 403 G N 1.546 110.451 108.800 0.175 0.000 3.969 403 G HA2 -0.032 3.928 3.960 0.001 0.000 0.291 403 G HA3 -0.032 3.928 3.960 0.001 0.000 0.291 403 G C 0.356 175.327 174.900 0.118 0.000 1.016 403 G CA -0.351 44.832 45.100 0.139 0.000 0.819 403 G HN 0.580 nan 8.290 nan 0.000 0.493 404 N N -0.665 118.115 118.700 0.134 0.000 2.204 404 N HA 0.184 4.924 4.740 0.001 0.000 0.219 404 N C -0.135 175.435 175.510 0.100 0.000 1.151 404 N CA -0.283 52.832 53.050 0.108 0.000 0.867 404 N CB 0.886 39.437 38.487 0.107 0.000 1.043 404 N HN 0.007 nan 8.380 nan 0.000 0.516 405 S N -0.596 115.168 115.700 0.106 0.000 2.566 405 S HA 0.294 4.764 4.470 0.001 0.000 0.273 405 S C -0.345 174.293 174.600 0.064 0.000 1.157 405 S CA -0.567 57.683 58.200 0.083 0.000 0.938 405 S CB 1.214 64.473 63.200 0.098 0.000 1.087 405 S HN 0.176 nan 8.310 nan 0.000 0.474 406 E N 1.759 121.982 120.200 0.039 0.000 2.478 406 E HA 0.104 4.454 4.350 0.001 0.000 0.194 406 E C 0.202 176.811 176.600 0.014 0.000 1.045 406 E CA 0.252 56.662 56.400 0.017 0.000 0.868 406 E CB 0.399 30.099 29.700 0.002 0.000 0.885 406 E HN 0.621 nan 8.360 nan 0.000 0.505 407 E N 0.687 120.902 120.200 0.026 0.000 2.602 407 E HA 0.020 4.370 4.350 0.001 0.000 0.255 407 E C 0.233 176.849 176.600 0.028 0.000 1.268 407 E CA -0.323 56.090 56.400 0.021 0.000 1.007 407 E CB 0.596 30.308 29.700 0.020 0.000 1.208 407 E HN 0.033 nan 8.360 nan 0.000 0.584 408 D N -0.047 120.365 120.400 0.020 0.000 2.358 408 D HA -0.020 4.621 4.640 0.001 0.000 0.241 408 D C -0.214 176.111 176.300 0.041 0.000 1.094 408 D CA 0.547 54.559 54.000 0.020 0.000 0.907 408 D CB 0.188 40.992 40.800 0.007 0.000 0.893 408 D HN -0.007 nan 8.370 nan 0.000 0.528 409 S N 0.384 116.128 115.700 0.073 0.000 2.649 409 S HA 0.112 4.582 4.470 0.001 0.000 0.274 409 S C -0.726 174.003 174.600 0.215 0.000 1.176 409 S CA -0.782 57.507 58.200 0.148 0.000 0.988 409 S CB 1.401 64.668 63.200 0.111 0.000 1.071 409 S HN -0.161 nan 8.310 nan 0.000 0.478 410 Q N 2.467 122.427 119.800 0.267 0.000 2.454 410 Q HA 0.349 4.690 4.340 0.001 0.000 0.247 410 Q C 0.065 176.262 176.000 0.328 0.000 1.028 410 Q CA 0.236 56.205 55.803 0.276 0.000 0.910 410 Q CB 0.476 29.390 28.738 0.294 0.000 1.276 410 Q HN 0.674 nan 8.270 nan 0.000 0.489 411 E N 0.445 120.773 120.200 0.212 0.000 2.221 411 E HA 0.270 4.620 4.350 0.001 0.000 0.268 411 E C -0.519 176.057 176.600 -0.039 0.000 0.933 411 E CA -0.593 55.864 56.400 0.097 0.000 0.809 411 E CB 1.163 30.904 29.700 0.070 0.000 1.190 411 E HN 0.502 nan 8.360 nan 0.000 0.406 412 H N 0.363 119.242 119.070 -0.317 0.000 2.836 412 H HA 0.108 4.664 4.556 0.001 0.000 0.368 412 H C 0.274 175.534 175.328 -0.113 0.000 1.164 412 H CA 0.067 55.883 56.048 -0.386 0.000 1.425 412 H CB 0.752 30.243 29.762 -0.451 0.000 1.414 412 H HN 0.424 nan 8.280 nan 0.000 0.614 413 T N -1.481 113.148 114.554 0.125 0.000 2.907 413 T HA 0.368 4.719 4.350 0.001 0.000 0.292 413 T C 1.050 175.899 174.700 0.250 0.000 1.043 413 T CA -0.632 61.563 62.100 0.159 0.000 1.003 413 T CB 1.768 70.722 68.868 0.143 0.000 1.084 413 T HN 0.637 nan 8.240 nan 0.000 0.483 414 G N 0.325 109.261 108.800 0.227 0.000 3.042 414 G HA2 0.220 4.180 3.960 0.001 0.000 0.212 414 G HA3 0.220 4.180 3.960 0.001 0.000 0.212 414 G C 0.602 175.615 174.900 0.188 0.000 1.166 414 G CA -0.033 45.224 45.100 0.261 0.000 0.767 414 G HN 0.918 nan 8.290 nan 0.000 0.546 415 S N 0.786 116.612 115.700 0.210 0.000 2.558 415 S HA 0.095 4.565 4.470 0.001 0.000 0.291 415 S C 1.009 175.755 174.600 0.245 0.000 1.306 415 S CA -0.349 57.954 58.200 0.173 0.000 1.056 415 S CB 0.307 63.603 63.200 0.160 0.000 0.836 415 S HN 0.644 nan 8.310 nan 0.000 0.504 416 Q N 2.811 122.703 119.800 0.153 0.000 2.479 416 Q HA 0.399 4.739 4.340 0.001 0.000 0.267 416 Q C -0.447 175.724 176.000 0.286 0.000 1.071 416 Q CA -0.300 55.629 55.803 0.211 0.000 0.935 416 Q CB 0.131 28.960 28.738 0.152 0.000 1.295 416 Q HN 0.615 nan 8.270 nan 0.000 0.476 417 L N -2.473 118.959 121.223 0.348 0.000 2.568 417 L HA 0.561 4.901 4.340 0.001 0.000 0.257 417 L C -0.654 176.301 176.870 0.143 0.000 1.024 417 L CA -1.327 53.654 54.840 0.236 0.000 0.854 417 L CB 1.657 43.852 42.059 0.226 0.000 1.460 417 L HN 0.767 nan 8.230 nan 0.000 0.409 418 R N 1.252 121.777 120.500 0.042 0.000 2.570 418 R HA 0.543 4.883 4.340 0.001 0.000 0.277 418 R C -1.022 175.175 176.300 -0.173 0.000 1.039 418 R CA -0.018 56.060 56.100 -0.037 0.000 1.065 418 R CB 0.393 30.678 30.300 -0.024 0.000 0.964 418 R HN 0.867 nan 8.270 nan 0.000 0.428 419 I N 3.273 123.704 120.570 -0.232 0.000 2.498 419 I HA 0.568 4.738 4.170 0.001 0.000 0.290 419 I C -1.366 174.652 176.117 -0.165 0.000 1.032 419 I CA -0.479 60.625 61.300 -0.327 0.000 1.073 419 I CB 1.910 39.552 38.000 -0.596 0.000 1.251 419 I HN 0.828 nan 8.210 nan 0.000 0.426 420 A N 5.785 128.524 122.820 -0.135 0.000 2.401 420 A HA 0.996 5.316 4.320 0.001 0.000 0.310 420 A C -1.194 176.364 177.584 -0.044 0.000 1.075 420 A CA -0.260 51.739 52.037 -0.063 0.000 0.746 420 A CB 1.715 20.689 19.000 -0.044 0.000 1.277 420 A HN 1.069 nan 8.150 nan 0.000 0.425 421 A N 0.289 123.112 122.820 0.005 0.000 2.587 421 A HA 0.790 5.111 4.320 0.001 0.000 0.293 421 A C -1.670 175.984 177.584 0.116 0.000 1.087 421 A CA -0.418 51.641 52.037 0.036 0.000 0.692 421 A CB 1.205 20.211 19.000 0.010 0.000 1.291 421 A HN 1.917 nan 8.150 nan 0.000 0.407 422 Y N 0.327 120.618 120.300 -0.015 0.000 2.470 422 Y HA 0.604 5.155 4.550 0.001 0.000 0.341 422 Y C 0.236 176.133 175.900 -0.004 0.000 1.021 422 Y CA 0.603 58.699 58.100 -0.006 0.000 1.025 422 Y CB 1.660 40.118 38.460 -0.003 0.000 1.266 422 Y HN 2.335 nan 8.280 nan 0.000 0.448 423 G N 4.273 112.605 108.800 -0.780 0.000 2.466 423 G HA2 -0.095 3.865 3.960 0.001 0.000 0.316 423 G HA3 -0.095 3.865 3.960 0.001 0.000 0.316 423 G C -3.175 171.558 174.900 -0.278 0.000 1.270 423 G CA -1.038 43.689 45.100 -0.620 0.000 0.982 423 G HN 0.550 nan 8.290 nan 0.000 0.506 424 P HA 0.262 nan 4.420 nan 0.000 0.260 424 P C 0.342 177.676 177.300 0.057 0.000 1.185 424 P CA 1.084 64.137 63.100 -0.077 0.000 0.763 424 P CB -0.083 31.626 31.700 0.016 0.000 0.776 425 H N 1.066 120.092 119.070 -0.073 0.000 3.433 425 H HA -0.196 4.360 4.556 0.001 0.000 0.197 425 H C 1.343 176.649 175.328 -0.037 0.000 1.059 425 H CA 0.848 56.870 56.048 -0.043 0.000 1.185 425 H CB -1.678 28.067 29.762 -0.030 0.000 1.106 425 H HN 0.543 nan 8.280 nan 0.000 0.329 426 A N 1.057 123.887 122.820 0.016 0.000 2.024 426 A HA 0.040 4.360 4.320 0.001 0.000 0.220 426 A C 2.556 180.148 177.584 0.013 0.000 1.164 426 A CA 2.107 54.146 52.037 0.004 0.000 0.643 426 A CB -0.601 18.376 19.000 -0.037 0.000 0.806 426 A HN 0.601 nan 8.150 nan 0.000 0.451 427 A N 0.558 123.379 122.820 0.001 0.000 1.986 427 A HA -0.223 4.097 4.320 0.001 0.000 0.220 427 A C 1.627 179.231 177.584 0.034 0.000 1.171 427 A CA 1.693 53.735 52.037 0.008 0.000 0.640 427 A CB -0.632 18.363 19.000 -0.008 0.000 0.811 427 A HN 0.560 nan 8.150 nan 0.000 0.451 428 N N -0.327 118.408 118.700 0.058 0.000 2.567 428 N HA 0.013 4.753 4.740 0.001 0.000 0.195 428 N C 0.905 176.459 175.510 0.072 0.000 1.242 428 N CA 0.700 53.796 53.050 0.077 0.000 0.884 428 N CB 0.376 38.926 38.487 0.105 0.000 1.007 428 N HN 0.336 nan 8.380 nan 0.000 0.450 429 V N -0.373 119.571 119.914 0.049 0.000 3.635 429 V HA 0.100 4.220 4.120 0.001 0.000 0.266 429 V C 0.752 176.866 176.094 0.033 0.000 1.316 429 V CA 0.192 62.512 62.300 0.034 0.000 1.060 429 V CB 0.864 32.686 31.823 -0.002 0.000 0.820 429 V HN -0.117 nan 8.190 nan 0.000 0.447 430 V N 1.289 121.224 119.914 0.035 0.000 2.775 430 V HA 0.655 4.775 4.120 0.001 0.000 0.299 430 V C 1.002 177.124 176.094 0.047 0.000 1.062 430 V CA 0.848 63.168 62.300 0.034 0.000 1.063 430 V CB 0.187 32.027 31.823 0.028 0.000 0.994 430 V HN 0.641 nan 8.190 nan 0.000 0.483 431 G N 3.131 111.960 108.800 0.048 0.000 2.632 431 G HA2 -0.117 3.843 3.960 0.001 0.000 0.224 431 G HA3 -0.117 3.843 3.960 0.001 0.000 0.224 431 G C -0.827 174.119 174.900 0.078 0.000 1.341 431 G CA -0.077 45.057 45.100 0.057 0.000 0.880 431 G HN 1.193 nan 8.290 nan 0.000 0.566 432 L N 1.633 122.906 121.223 0.084 0.000 2.290 432 L HA 0.725 5.065 4.340 0.001 0.000 0.284 432 L C 1.120 178.067 176.870 0.127 0.000 1.078 432 L CA 1.183 56.089 54.840 0.109 0.000 0.815 432 L CB 0.888 43.003 42.059 0.093 0.000 1.162 432 L HN 1.550 nan 8.230 nan 0.000 0.435 433 T N 0.389 115.051 114.554 0.179 0.000 2.716 433 T HA 0.591 4.942 4.350 0.001 0.000 0.286 433 T C -1.004 173.822 174.700 0.209 0.000 1.052 433 T CA -0.824 61.390 62.100 0.190 0.000 1.024 433 T CB 1.345 70.339 68.868 0.211 0.000 1.349 433 T HN 0.569 nan 8.240 nan 0.000 0.525 434 D N -1.224 119.274 120.400 0.164 0.000 2.340 434 D HA 0.340 4.980 4.640 0.001 0.000 0.240 434 D C 1.158 177.462 176.300 0.006 0.000 1.001 434 D CA -0.631 53.392 54.000 0.039 0.000 0.888 434 D CB 2.193 43.004 40.800 0.018 0.000 1.310 434 D HN 0.649 nan 8.370 nan 0.000 0.474 435 Q N 0.173 119.787 119.800 -0.309 0.000 2.152 435 Q HA -0.198 4.142 4.340 0.001 0.000 0.206 435 Q C 1.605 177.688 176.000 0.138 0.000 0.985 435 Q CA 2.297 57.966 55.803 -0.224 0.000 0.863 435 Q CB -0.015 28.552 28.738 -0.284 0.000 0.904 435 Q HN 0.754 nan 8.270 nan 0.000 0.422 436 T N -2.094 112.508 114.554 0.080 0.000 2.867 436 T HA -0.138 4.213 4.350 0.001 0.000 0.268 436 T C 1.284 176.208 174.700 0.373 0.000 1.057 436 T CA 1.219 63.435 62.100 0.194 0.000 1.136 436 T CB -0.247 68.690 68.868 0.116 0.000 0.874 436 T HN 0.216 nan 8.240 nan 0.000 0.466 437 D N 1.046 121.621 120.400 0.293 0.000 2.221 437 D HA -0.058 4.582 4.640 0.001 0.000 0.204 437 D C 1.926 178.429 176.300 0.339 0.000 0.982 437 D CA 0.777 54.966 54.000 0.314 0.000 0.857 437 D CB -0.177 40.755 40.800 0.219 0.000 0.934 437 D HN 0.329 nan 8.370 nan 0.000 0.475 438 L N 0.169 121.597 121.223 0.341 0.000 2.093 438 L HA -0.089 4.252 4.340 0.001 0.000 0.208 438 L C 2.015 179.048 176.870 0.270 0.000 1.085 438 L CA 1.185 56.202 54.840 0.294 0.000 0.755 438 L CB -0.732 41.532 42.059 0.341 0.000 0.904 438 L HN -0.087 nan 8.230 nan 0.000 0.435 439 F N -0.602 119.452 119.950 0.173 0.000 2.095 439 F HA -0.289 4.238 4.527 0.001 0.000 0.298 439 F C 2.014 177.760 175.800 -0.090 0.000 1.104 439 F CA 1.886 59.890 58.000 0.005 0.000 1.232 439 F CB -0.552 38.344 39.000 -0.173 0.000 0.987 439 F HN 0.143 nan 8.300 nan 0.000 0.475 440 Y N 0.064 120.435 120.300 0.120 0.000 2.314 440 Y HA -0.144 4.406 4.550 0.001 0.000 0.293 440 Y C 2.679 178.529 175.900 -0.084 0.000 1.129 440 Y CA 1.675 59.769 58.100 -0.010 0.000 1.201 440 Y CB -1.197 37.341 38.460 0.130 0.000 0.999 440 Y HN 0.011 nan 8.280 nan 0.000 0.541 441 T N 0.157 114.779 114.554 0.114 0.000 2.708 441 T HA -0.224 4.127 4.350 0.001 0.000 0.266 441 T C 1.975 176.628 174.700 -0.078 0.000 1.037 441 T CA 1.678 63.800 62.100 0.036 0.000 1.146 441 T CB -0.311 68.606 68.868 0.082 0.000 0.865 441 T HN 0.271 nan 8.240 nan 0.000 0.435 442 M N 0.637 120.186 119.600 -0.086 0.000 2.067 442 M HA -0.087 4.394 4.480 0.001 0.000 0.260 442 M C 2.528 178.700 176.300 -0.212 0.000 1.069 442 M CA 1.512 56.747 55.300 -0.108 0.000 1.117 442 M CB -0.404 32.180 32.600 -0.028 0.000 1.334 442 M HN 0.060 nan 8.290 nan 0.000 0.407 443 K N 0.731 120.902 120.400 -0.382 0.000 2.059 443 K HA -0.223 4.098 4.320 0.001 0.000 0.212 443 K C 1.838 178.300 176.600 -0.229 0.000 1.050 443 K CA 2.047 58.089 56.287 -0.410 0.000 0.927 443 K CB -0.218 31.882 32.500 -0.667 0.000 0.714 443 K HN 0.346 nan 8.250 nan 0.000 0.447 444 A N 0.584 123.290 122.820 -0.190 0.000 1.929 444 A HA 0.001 4.321 4.320 0.001 0.000 0.216 444 A C 2.251 179.639 177.584 -0.327 0.000 1.176 444 A CA 1.699 53.628 52.037 -0.179 0.000 0.628 444 A CB -0.481 18.448 19.000 -0.118 0.000 0.816 444 A HN 0.459 nan 8.150 nan 0.000 0.444 445 A N -1.351 121.206 122.820 -0.439 0.000 2.119 445 A HA 0.179 4.500 4.320 0.001 0.000 0.217 445 A C 1.536 178.985 177.584 -0.226 0.000 1.153 445 A CA 1.118 52.814 52.037 -0.568 0.000 0.692 445 A CB -0.201 18.556 19.000 -0.404 0.000 0.799 445 A HN 0.358 nan 8.150 nan 0.000 0.458 446 L N -1.198 119.930 121.223 -0.158 0.000 2.640 446 L HA 0.301 4.642 4.340 0.001 0.000 0.230 446 L C 1.568 178.396 176.870 -0.069 0.000 1.123 446 L CA 0.644 55.432 54.840 -0.085 0.000 0.900 446 L CB -0.618 41.404 42.059 -0.060 0.000 1.146 446 L HN 0.530 nan 8.230 nan 0.000 0.484 447 G N 0.402 109.151 108.800 -0.085 0.000 2.283 447 G HA2 -0.291 3.669 3.960 0.001 0.000 0.280 447 G HA3 -0.291 3.669 3.960 0.001 0.000 0.280 447 G C 0.193 175.068 174.900 -0.043 0.000 1.029 447 G CA 0.048 45.117 45.100 -0.051 0.000 0.840 447 G HN 0.168 nan 8.290 nan 0.000 0.505 448 L N -0.609 120.574 121.223 -0.068 0.000 2.416 448 L HA 0.590 4.931 4.340 0.001 0.000 0.272 448 L C 0.887 177.735 176.870 -0.036 0.000 1.161 448 L CA 0.252 55.056 54.840 -0.060 0.000 0.845 448 L CB 0.561 42.557 42.059 -0.104 0.000 1.119 448 L HN 0.535 nan 8.230 nan 0.000 0.464 449 K N 0.000 120.393 120.400 -0.012 0.000 2.780 449 K HA 0.000 4.320 4.320 0.001 0.000 0.191 449 K CA 0.000 56.293 56.287 0.010 0.000 0.838 449 K CB 0.000 32.517 32.500 0.028 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543