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 3ht4_1_H DATA FIRST_RESID 9 DATA SEQUENCE EKIAPIVKEV ESQITEVHKR ADEVIESNQF RVLESFGKHK ISDSHFIPTT DATA SEQUENCE GYGYDDIGRD TLEKVYADVF GAEAGLVRPQ IISGTHAIST ALFGILRPGD DATA SEQUENCE ELLYITGKPY DTLEEIVGVR GKGVGSFKEY NIGYNAVPLT EGGLVDFEAV DATA SEQUENCE AAAIHSNTKX IGIQRSKGYA TRPSFTISQI KEXIAFVKEI KPDVVVFVDN DATA SEQUENCE CYGEFIEEQE PCHVGADLXA GSLIKNPGGG IVKTGGYIVG KEQYVEACAY DATA SEQUENCE RLTSPGIGAE AGASLYSLQE XYQGFFLAPH VAGQALKGAI FTAAFLEKLG DATA SEQUENCE XNTSPAWNAP RTDLIQSVQF DDKDRXIAFC QAIQYASPIN SHFTPYANYX DATA SEQUENCE PGYEDDVIXA AGTFIQGASI ELSADGPIRP PYVAYVQGGL TYSHVKIAIC DATA SEQUENCE SAIDELI 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.627 176.600 0.044 0.000 1.382 9 E CA 0.000 56.423 56.400 0.039 0.000 0.976 9 E CB 0.000 29.728 29.700 0.047 0.000 0.812 10 K N 0.006 120.433 120.400 0.045 0.000 2.442 10 K HA 0.282 4.597 4.320 -0.008 0.000 0.198 10 K C 1.866 178.505 176.600 0.066 0.000 1.042 10 K CA 1.527 57.842 56.287 0.046 0.000 0.958 10 K CB -0.448 32.075 32.500 0.037 0.000 0.766 10 K HN 0.984 nan 8.250 nan 0.000 0.474 11 I N -1.152 119.471 120.570 0.089 0.000 3.226 11 I HA 0.112 4.278 4.170 -0.008 0.000 0.277 11 I C 2.384 178.596 176.117 0.159 0.000 1.243 11 I CA 0.856 62.242 61.300 0.143 0.000 1.459 11 I CB 0.257 38.364 38.000 0.177 0.000 1.093 11 I HN 0.299 nan 8.210 nan 0.000 0.453 12 A N 1.707 124.588 122.820 0.103 0.000 1.930 12 A HA 0.097 4.412 4.320 -0.008 0.000 0.215 12 A C -0.438 177.190 177.584 0.073 0.000 1.176 12 A CA 0.650 52.736 52.037 0.081 0.000 0.632 12 A CB -1.728 17.303 19.000 0.052 0.000 0.819 12 A HN 0.315 nan 8.150 nan 0.000 0.445 13 P HA -0.046 nan 4.420 nan 0.000 0.234 13 P C 0.741 178.076 177.300 0.059 0.000 1.162 13 P CA 0.939 64.069 63.100 0.049 0.000 0.759 13 P CB -0.007 31.716 31.700 0.039 0.000 0.813 14 I N -2.116 118.513 120.570 0.099 0.000 3.565 14 I HA -0.046 4.119 4.170 -0.008 0.000 0.287 14 I C 2.125 178.339 176.117 0.163 0.000 1.193 14 I CA 0.317 61.693 61.300 0.128 0.000 1.402 14 I CB -0.169 37.933 38.000 0.171 0.000 1.284 14 I HN -0.200 nan 8.210 nan 0.000 0.454 15 V N -0.510 119.517 119.914 0.189 0.000 2.548 15 V HA -0.127 3.988 4.120 -0.008 0.000 0.249 15 V C 2.289 178.436 176.094 0.089 0.000 1.055 15 V CA 1.511 63.883 62.300 0.119 0.000 1.065 15 V CB -0.612 31.244 31.823 0.055 0.000 0.681 15 V HN 0.207 nan 8.190 nan 0.000 0.462 16 K N 0.680 121.119 120.400 0.065 0.000 2.228 16 K HA -0.217 4.098 4.320 -0.008 0.000 0.205 16 K C 2.210 178.819 176.600 0.016 0.000 1.045 16 K CA 2.144 58.453 56.287 0.037 0.000 0.931 16 K CB -0.241 32.277 32.500 0.029 0.000 0.727 16 K HN 0.844 nan 8.250 nan 0.000 0.458 17 E N -0.762 119.446 120.200 0.014 0.000 2.307 17 E HA -0.044 4.302 4.350 -0.008 0.000 0.195 17 E C 1.494 178.049 176.600 -0.075 0.000 0.975 17 E CA 0.292 56.679 56.400 -0.022 0.000 0.878 17 E CB 0.398 30.092 29.700 -0.009 0.000 0.845 17 E HN 0.032 nan 8.360 nan 0.000 0.488 18 V N 1.908 121.778 119.914 -0.073 0.000 2.379 18 V HA -0.204 3.912 4.120 -0.008 0.000 0.245 18 V C 1.993 177.955 176.094 -0.221 0.000 1.044 18 V CA 2.014 64.191 62.300 -0.204 0.000 1.036 18 V CB -0.441 31.215 31.823 -0.278 0.000 0.664 18 V HN 0.269 nan 8.190 nan 0.000 0.453 19 E N 0.391 120.559 120.200 -0.054 0.000 2.058 19 E HA -0.248 4.098 4.350 -0.008 0.000 0.194 19 E C 2.365 178.891 176.600 -0.123 0.000 0.997 19 E CA 1.666 58.047 56.400 -0.032 0.000 0.801 19 E CB -0.391 29.349 29.700 0.066 0.000 0.746 19 E HN 0.535 nan 8.360 nan 0.000 0.450 20 S N 0.578 116.223 115.700 -0.093 0.000 2.400 20 S HA -0.264 4.201 4.470 -0.008 0.000 0.232 20 S C 2.083 176.603 174.600 -0.133 0.000 1.025 20 S CA 1.532 59.679 58.200 -0.088 0.000 0.993 20 S CB -0.074 63.091 63.200 -0.057 0.000 0.808 20 S HN 0.252 nan 8.310 nan 0.000 0.478 21 Q N 0.298 119.969 119.800 -0.215 0.000 2.187 21 Q HA 0.031 4.367 4.340 -0.008 0.000 0.199 21 Q C 1.850 177.600 176.000 -0.416 0.000 0.957 21 Q CA 1.386 57.011 55.803 -0.297 0.000 0.857 21 Q CB -0.093 28.401 28.738 -0.407 0.000 0.929 21 Q HN 0.912 nan 8.270 nan 0.000 0.453 22 I N -2.673 117.600 120.570 -0.495 0.000 3.861 22 I HA 0.178 4.343 4.170 -0.008 0.000 0.329 22 I C 0.914 176.834 176.117 -0.329 0.000 1.321 22 I CA 0.018 61.021 61.300 -0.495 0.000 1.126 22 I CB 0.167 37.773 38.000 -0.656 0.000 1.018 22 I HN -0.160 nan 8.210 nan 0.000 0.407 23 T N 1.049 115.487 114.554 -0.193 0.000 2.881 23 T HA -0.083 4.262 4.350 -0.008 0.000 0.270 23 T C 1.713 176.415 174.700 0.003 0.000 1.068 23 T CA 1.490 63.540 62.100 -0.084 0.000 1.131 23 T CB -0.116 68.722 68.868 -0.050 0.000 0.871 23 T HN 0.456 nan 8.240 nan 0.000 0.479 24 E N 0.866 121.084 120.200 0.030 0.000 2.122 24 E HA -0.018 4.327 4.350 -0.008 0.000 0.190 24 E C 2.580 179.247 176.600 0.112 0.000 0.977 24 E CA 0.816 57.260 56.400 0.073 0.000 0.820 24 E CB -0.258 29.494 29.700 0.086 0.000 0.770 24 E HN 0.553 nan 8.360 nan 0.000 0.462 25 V N -1.957 118.058 119.914 0.168 0.000 3.129 25 V HA -0.041 4.074 4.120 -0.008 0.000 0.259 25 V C 1.836 178.083 176.094 0.254 0.000 1.116 25 V CA 1.108 63.535 62.300 0.211 0.000 1.127 25 V CB -0.655 31.363 31.823 0.325 0.000 0.742 25 V HN 0.182 nan 8.190 nan 0.000 0.474 26 H N 0.810 119.919 119.070 0.064 0.000 2.306 26 H HA 0.085 4.636 4.556 -0.008 0.000 0.307 26 H C 1.865 177.181 175.328 -0.019 0.000 1.061 26 H CA 1.189 57.242 56.048 0.009 0.000 1.359 26 H CB 0.217 29.955 29.762 -0.040 0.000 1.407 26 H HN 0.270 nan 8.280 nan 0.000 0.517 27 K N 1.249 121.719 120.400 0.116 0.000 2.520 27 K HA -0.157 4.158 4.320 -0.008 0.000 0.197 27 K C 1.969 178.590 176.600 0.036 0.000 1.043 27 K CA 0.663 56.975 56.287 0.041 0.000 0.944 27 K CB -0.132 32.388 32.500 0.032 0.000 0.770 27 K HN 0.235 nan 8.250 nan 0.000 0.480 28 R N 1.394 121.932 120.500 0.063 0.000 2.055 28 R HA 0.042 4.377 4.340 -0.008 0.000 0.226 28 R C 2.080 178.399 176.300 0.031 0.000 1.135 28 R CA 1.576 57.706 56.100 0.050 0.000 0.959 28 R CB -0.672 29.672 30.300 0.073 0.000 0.854 28 R HN 0.086 nan 8.270 nan 0.000 0.431 29 A N 0.512 123.352 122.820 0.032 0.000 2.014 29 A HA -0.070 4.245 4.320 -0.008 0.000 0.218 29 A C 1.550 179.106 177.584 -0.046 0.000 1.163 29 A CA 1.587 53.622 52.037 -0.002 0.000 0.652 29 A CB -0.479 18.517 19.000 -0.007 0.000 0.808 29 A HN 0.431 nan 8.150 nan 0.000 0.449 30 D N -0.088 120.275 120.400 -0.061 0.000 2.264 30 D HA -0.107 4.528 4.640 -0.008 0.000 0.208 30 D C 1.714 177.984 176.300 -0.050 0.000 0.966 30 D CA 0.981 54.931 54.000 -0.083 0.000 0.864 30 D CB -0.188 40.562 40.800 -0.084 0.000 0.933 30 D HN 0.638 nan 8.370 nan 0.000 0.499 31 E N 0.186 120.372 120.200 -0.023 0.000 2.150 31 E HA -0.116 4.229 4.350 -0.008 0.000 0.193 31 E C 2.289 178.885 176.600 -0.007 0.000 0.985 31 E CA 0.669 57.065 56.400 -0.008 0.000 0.814 31 E CB 0.216 29.918 29.700 0.004 0.000 0.752 31 E HN 0.225 nan 8.360 nan 0.000 0.466 32 V N -0.728 119.179 119.914 -0.011 0.000 2.535 32 V HA -0.116 4.000 4.120 -0.008 0.000 0.246 32 V C 1.956 178.035 176.094 -0.024 0.000 1.045 32 V CA 0.766 63.064 62.300 -0.003 0.000 1.058 32 V CB -0.346 31.484 31.823 0.011 0.000 0.689 32 V HN 0.145 nan 8.190 nan 0.000 0.461 33 I N 0.605 121.137 120.570 -0.064 0.000 2.044 33 I HA -0.287 3.878 4.170 -0.008 0.000 0.234 33 I C 2.861 178.919 176.117 -0.099 0.000 1.031 33 I CA 2.693 63.923 61.300 -0.116 0.000 1.305 33 I CB -0.613 37.293 38.000 -0.157 0.000 1.026 33 I HN 0.428 nan 8.210 nan 0.000 0.392 34 E N 0.368 120.529 120.200 -0.065 0.000 2.130 34 E HA -0.282 4.063 4.350 -0.008 0.000 0.196 34 E C 2.265 178.886 176.600 0.035 0.000 0.998 34 E CA 1.837 58.218 56.400 -0.032 0.000 0.806 34 E CB -0.032 29.660 29.700 -0.013 0.000 0.738 34 E HN 0.350 nan 8.360 nan 0.000 0.459 35 S N 0.174 115.893 115.700 0.032 0.000 2.368 35 S HA -0.132 4.334 4.470 -0.008 0.000 0.225 35 S C 1.695 176.330 174.600 0.058 0.000 1.030 35 S CA 1.280 59.513 58.200 0.055 0.000 0.999 35 S CB -0.137 63.079 63.200 0.026 0.000 0.844 35 S HN 0.303 nan 8.310 nan 0.000 0.459 36 N N 0.741 119.452 118.700 0.018 0.000 2.148 36 N HA -0.069 4.666 4.740 -0.008 0.000 0.186 36 N C 1.888 177.331 175.510 -0.112 0.000 1.031 36 N CA 1.193 54.252 53.050 0.016 0.000 0.848 36 N CB -0.801 37.680 38.487 -0.009 0.000 1.005 36 N HN 0.478 nan 8.380 nan 0.000 0.427 37 Q N 0.573 120.239 119.800 -0.224 0.000 2.082 37 Q HA -0.184 4.151 4.340 -0.008 0.000 0.211 37 Q C 1.838 177.758 176.000 -0.133 0.000 1.002 37 Q CA 1.563 57.172 55.803 -0.323 0.000 0.868 37 Q CB -0.518 28.041 28.738 -0.298 0.000 0.931 37 Q HN 0.241 nan 8.270 nan 0.000 0.414 38 F N 0.795 120.659 119.950 -0.143 0.000 2.095 38 F HA -0.135 4.387 4.527 -0.008 0.000 0.298 38 F C 2.414 178.208 175.800 -0.011 0.000 1.104 38 F CA 1.927 59.890 58.000 -0.062 0.000 1.232 38 F CB -0.687 38.294 39.000 -0.032 0.000 0.987 38 F HN 0.172 nan 8.300 nan 0.000 0.475 39 R N -0.090 120.537 120.500 0.213 0.000 2.091 39 R HA -0.150 4.185 4.340 -0.008 0.000 0.238 39 R C 2.086 178.521 176.300 0.225 0.000 1.136 39 R CA 1.995 58.191 56.100 0.160 0.000 0.959 39 R CB -0.552 29.842 30.300 0.158 0.000 0.856 39 R HN 0.211 nan 8.270 nan 0.000 0.437 40 V N 1.496 121.510 119.914 0.167 0.000 2.214 40 V HA -0.285 3.831 4.120 -0.008 0.000 0.245 40 V C 2.357 178.629 176.094 0.296 0.000 1.047 40 V CA 1.867 64.278 62.300 0.185 0.000 0.998 40 V CB -0.943 30.771 31.823 -0.182 0.000 0.633 40 V HN 0.404 nan 8.190 nan 0.000 0.446 41 L N 0.566 121.882 121.223 0.154 0.000 2.058 41 L HA -0.290 4.045 4.340 -0.008 0.000 0.226 41 L C 2.450 179.529 176.870 0.348 0.000 1.089 41 L CA 2.239 57.238 54.840 0.265 0.000 0.799 41 L CB -1.005 41.180 42.059 0.211 0.000 0.900 41 L HN 0.401 nan 8.230 nan 0.000 0.442 42 E N -1.037 119.370 120.200 0.345 0.000 2.265 42 E HA -0.177 4.169 4.350 -0.008 0.000 0.196 42 E C 2.282 179.029 176.600 0.245 0.000 0.996 42 E CA 1.131 57.699 56.400 0.279 0.000 0.832 42 E CB -0.154 29.659 29.700 0.189 0.000 0.756 42 E HN 0.661 nan 8.360 nan 0.000 0.491 43 S N -0.316 115.587 115.700 0.339 0.000 2.362 43 S HA -0.074 4.391 4.470 -0.008 0.000 0.221 43 S C 1.757 176.588 174.600 0.385 0.000 1.032 43 S CA 0.438 58.837 58.200 0.332 0.000 0.973 43 S CB -0.149 63.330 63.200 0.464 0.000 0.849 43 S HN 0.094 nan 8.310 nan 0.000 0.465 44 F N 2.189 122.307 119.950 0.279 0.000 2.095 44 F HA 0.061 4.583 4.527 -0.008 0.000 0.298 44 F C 2.700 178.581 175.800 0.136 0.000 1.104 44 F CA 1.093 59.241 58.000 0.246 0.000 1.232 44 F CB -1.300 37.846 39.000 0.244 0.000 0.987 44 F HN 0.352 nan 8.300 nan 0.000 0.475 45 G N -0.745 108.251 108.800 0.328 0.000 2.503 45 G HA2 -0.351 3.604 3.960 -0.008 0.000 0.221 45 G HA3 -0.351 3.604 3.960 -0.008 0.000 0.221 45 G C 1.735 176.700 174.900 0.109 0.000 1.131 45 G CA 1.284 46.492 45.100 0.180 0.000 0.756 45 G HN 0.334 nan 8.290 nan 0.000 0.572 46 K N -0.818 119.630 120.400 0.081 0.000 2.076 46 K HA -0.012 4.303 4.320 -0.008 0.000 0.204 46 K C 1.989 178.525 176.600 -0.107 0.000 1.051 46 K CA 0.660 56.914 56.287 -0.055 0.000 0.949 46 K CB -0.039 32.367 32.500 -0.156 0.000 0.726 46 K HN 0.312 nan 8.250 nan 0.000 0.443 47 H N 0.859 119.975 119.070 0.077 0.000 2.539 47 H HA 0.144 4.696 4.556 -0.008 0.000 0.269 47 H C -0.252 175.071 175.328 -0.010 0.000 0.980 47 H CA 0.399 56.470 56.048 0.038 0.000 1.152 47 H CB 0.360 30.137 29.762 0.025 0.000 1.407 47 H HN 0.127 nan 8.280 nan 0.000 0.564 48 K N 1.177 121.623 120.400 0.076 0.000 3.278 48 K HA -0.152 4.163 4.320 -0.008 0.000 0.270 48 K C 0.132 176.649 176.600 -0.138 0.000 0.955 48 K CA 0.201 56.489 56.287 0.001 0.000 0.723 48 K CB -1.410 31.102 32.500 0.020 0.000 1.382 48 K HN 0.277 nan 8.250 nan 0.000 0.461 49 I N -1.238 119.163 120.570 -0.283 0.000 2.638 49 I HA 0.263 4.428 4.170 -0.008 0.000 0.286 49 I C 0.808 176.580 176.117 -0.575 0.000 1.088 49 I CA -0.359 60.443 61.300 -0.831 0.000 1.397 49 I CB 1.079 38.557 38.000 -0.871 0.000 1.414 49 I HN 0.224 nan 8.210 nan 0.000 0.566 50 S N 2.583 117.902 115.700 -0.635 0.000 2.739 50 S HA 0.473 4.938 4.470 -0.008 0.000 0.306 50 S C 0.245 174.505 174.600 -0.566 0.000 1.115 50 S CA -0.194 57.783 58.200 -0.372 0.000 0.985 50 S CB 1.440 64.535 63.200 -0.175 0.000 1.133 50 S HN 0.698 nan 8.310 nan 0.000 0.541 51 D N 0.127 120.209 120.400 -0.530 0.000 2.371 51 D HA 0.007 4.642 4.640 -0.008 0.000 0.234 51 D C 1.420 177.373 176.300 -0.578 0.000 1.049 51 D CA 0.629 54.139 54.000 -0.817 0.000 0.907 51 D CB -0.240 40.336 40.800 -0.373 0.000 0.891 51 D HN 0.470 nan 8.370 nan 0.000 0.531 52 S N -0.939 114.563 115.700 -0.331 0.000 2.524 52 S HA -0.056 4.409 4.470 -0.008 0.000 0.216 52 S C 1.211 175.755 174.600 -0.094 0.000 0.987 52 S CA -0.337 57.778 58.200 -0.142 0.000 0.909 52 S CB -0.509 62.656 63.200 -0.059 0.000 0.781 52 S HN 0.177 nan 8.310 nan 0.000 0.521 53 H N 0.464 119.301 119.070 -0.387 0.000 2.568 53 H HA 0.200 4.751 4.556 -0.008 0.000 0.281 53 H C 0.233 175.647 175.328 0.144 0.000 1.028 53 H CA 0.582 56.497 56.048 -0.221 0.000 1.199 53 H CB -0.272 29.228 29.762 -0.436 0.000 1.352 53 H HN 0.487 nan 8.280 nan 0.000 0.605 54 F N -0.838 119.147 119.950 0.058 0.000 2.727 54 F HA 0.160 4.683 4.527 -0.007 0.000 0.302 54 F C 0.566 176.411 175.800 0.074 0.000 1.107 54 F CA -0.969 57.082 58.000 0.085 0.000 1.277 54 F CB -0.240 38.804 39.000 0.073 0.000 1.079 54 F HN -0.105 nan 8.300 nan 0.000 0.594 55 I N 3.221 123.914 120.570 0.205 0.000 3.075 55 I HA -0.115 4.050 4.170 -0.008 0.000 0.320 55 I C -2.197 173.986 176.117 0.109 0.000 1.211 55 I CA -2.180 59.196 61.300 0.127 0.000 1.463 55 I CB -0.852 37.182 38.000 0.058 0.000 1.308 55 I HN -0.104 nan 8.210 nan 0.000 0.553 56 P HA 0.346 nan 4.420 nan 0.000 0.288 56 P C -0.710 176.572 177.300 -0.029 0.000 1.267 56 P CA -0.432 62.679 63.100 0.020 0.000 0.815 56 P CB 1.035 32.759 31.700 0.041 0.000 0.989 57 T N -1.245 113.262 114.554 -0.078 0.000 2.856 57 T HA 0.783 5.129 4.350 -0.008 0.000 0.283 57 T C -0.120 174.508 174.700 -0.120 0.000 1.008 57 T CA -0.554 61.502 62.100 -0.074 0.000 0.997 57 T CB 1.233 70.068 68.868 -0.054 0.000 0.992 57 T HN 0.467 nan 8.240 nan 0.000 0.454 58 T N -1.330 113.163 114.554 -0.100 0.000 2.858 58 T HA 0.832 5.177 4.350 -0.008 0.000 0.285 58 T C 1.055 175.678 174.700 -0.128 0.000 1.052 58 T CA -0.017 62.009 62.100 -0.124 0.000 1.009 58 T CB 1.086 69.889 68.868 -0.108 0.000 1.241 58 T HN 1.865 nan 8.240 nan 0.000 0.542 59 G N 0.623 109.322 108.800 -0.168 0.000 2.601 59 G HA2 -0.338 3.617 3.960 -0.008 0.000 0.306 59 G HA3 -0.338 3.617 3.960 -0.008 0.000 0.306 59 G C 0.503 175.216 174.900 -0.312 0.000 1.172 59 G CA 0.952 45.890 45.100 -0.270 0.000 0.966 59 G HN 0.841 nan 8.290 nan 0.000 0.542 60 Y N 1.809 122.000 120.300 -0.181 0.000 2.314 60 Y HA 0.347 4.892 4.550 -0.008 0.000 0.294 60 Y C 2.596 178.194 175.900 -0.503 0.000 1.119 60 Y CA 1.670 59.542 58.100 -0.381 0.000 1.179 60 Y CB -0.355 37.802 38.460 -0.504 0.000 1.025 60 Y HN 1.909 nan 8.280 nan 0.000 0.541 61 G N -0.663 108.017 108.800 -0.201 0.000 2.248 61 G HA2 -0.281 3.675 3.960 -0.008 0.000 0.263 61 G HA3 -0.281 3.675 3.960 -0.008 0.000 0.263 61 G C -0.656 174.131 174.900 -0.188 0.000 1.082 61 G CA -0.391 44.604 45.100 -0.175 0.000 0.863 61 G HN 0.198 nan 8.290 nan 0.000 0.495 62 Y N 0.215 120.547 120.300 0.054 0.000 2.301 62 Y HA 0.460 5.006 4.550 -0.008 0.000 0.325 62 Y C 1.189 177.088 175.900 -0.001 0.000 1.203 62 Y CA -0.422 57.687 58.100 0.015 0.000 1.255 62 Y CB 0.919 39.386 38.460 0.013 0.000 1.232 62 Y HN 0.320 nan 8.280 nan 0.000 0.501 63 D N 0.263 120.760 120.400 0.161 0.000 2.809 63 D HA -0.188 4.447 4.640 -0.008 0.000 0.234 63 D C -1.089 175.224 176.300 0.021 0.000 1.111 63 D CA 0.622 54.662 54.000 0.066 0.000 0.726 63 D CB -1.376 39.461 40.800 0.063 0.000 1.089 63 D HN 0.505 nan 8.370 nan 0.000 0.436 64 D N 0.618 121.021 120.400 0.006 0.000 2.500 64 D HA 0.150 4.786 4.640 -0.008 0.000 0.219 64 D C 1.725 177.988 176.300 -0.061 0.000 1.137 64 D CA -0.545 53.438 54.000 -0.029 0.000 0.946 64 D CB 0.117 40.899 40.800 -0.031 0.000 1.022 64 D HN 0.033 nan 8.370 nan 0.000 0.518 65 I N 2.190 122.701 120.570 -0.098 0.000 2.118 65 I HA -0.217 3.949 4.170 -0.008 0.000 0.241 65 I C 2.350 178.331 176.117 -0.225 0.000 1.070 65 I CA 1.290 62.488 61.300 -0.171 0.000 1.327 65 I CB -1.520 36.335 38.000 -0.242 0.000 1.034 65 I HN 0.437 nan 8.210 nan 0.000 0.405 66 G N 1.093 109.744 108.800 -0.249 0.000 2.719 66 G HA2 -0.377 3.578 3.960 -0.008 0.000 0.219 66 G HA3 -0.377 3.578 3.960 -0.008 0.000 0.219 66 G C 1.862 176.812 174.900 0.084 0.000 1.234 66 G CA 1.488 46.558 45.100 -0.050 0.000 0.788 66 G HN 0.360 nan 8.290 nan 0.000 0.619 67 R N 0.401 120.907 120.500 0.010 0.000 2.096 67 R HA -0.155 4.181 4.340 -0.008 0.000 0.240 67 R C 2.266 178.507 176.300 -0.098 0.000 1.139 67 R CA 2.191 58.261 56.100 -0.050 0.000 0.952 67 R CB -0.511 29.750 30.300 -0.066 0.000 0.854 67 R HN 0.346 nan 8.270 nan 0.000 0.436 68 D N -0.376 119.973 120.400 -0.084 0.000 2.108 68 D HA -0.149 4.486 4.640 -0.008 0.000 0.190 68 D C 1.801 178.027 176.300 -0.122 0.000 0.995 68 D CA 2.058 55.998 54.000 -0.101 0.000 0.834 68 D CB -0.796 39.956 40.800 -0.080 0.000 0.967 68 D HN 0.244 nan 8.370 nan 0.000 0.446 69 T N 0.730 115.242 114.554 -0.070 0.000 2.977 69 T HA -0.098 4.248 4.350 -0.008 0.000 0.271 69 T C 1.822 176.432 174.700 -0.149 0.000 1.105 69 T CA 0.303 62.346 62.100 -0.095 0.000 1.116 69 T CB -0.201 68.745 68.868 0.129 0.000 0.878 69 T HN 0.036 nan 8.240 nan 0.000 0.509 70 L N 0.756 121.879 121.223 -0.167 0.000 2.270 70 L HA 0.099 4.434 4.340 -0.008 0.000 0.210 70 L C 2.185 178.811 176.870 -0.407 0.000 1.104 70 L CA 1.417 56.002 54.840 -0.426 0.000 0.804 70 L CB -0.197 41.407 42.059 -0.759 0.000 0.937 70 L HN 0.191 nan 8.230 nan 0.000 0.450 71 E N -0.206 119.784 120.200 -0.349 0.000 2.047 71 E HA -0.218 4.127 4.350 -0.008 0.000 0.191 71 E C 1.981 178.476 176.600 -0.176 0.000 0.987 71 E CA 1.378 57.600 56.400 -0.297 0.000 0.799 71 E CB -0.164 29.401 29.700 -0.224 0.000 0.752 71 E HN 0.473 nan 8.360 nan 0.000 0.449 72 K N 0.736 121.024 120.400 -0.187 0.000 2.103 72 K HA -0.124 4.192 4.320 -0.008 0.000 0.207 72 K C 2.257 178.838 176.600 -0.032 0.000 1.048 72 K CA 1.146 57.345 56.287 -0.147 0.000 0.930 72 K CB -0.195 32.115 32.500 -0.316 0.000 0.716 72 K HN 0.000 nan 8.250 nan 0.000 0.444 73 V N 0.694 120.541 119.914 -0.111 0.000 2.283 73 V HA -0.240 3.876 4.120 -0.008 0.000 0.243 73 V C 1.937 178.093 176.094 0.104 0.000 1.039 73 V CA 1.527 63.914 62.300 0.145 0.000 1.016 73 V CB -0.565 31.314 31.823 0.093 0.000 0.650 73 V HN 0.162 nan 8.190 nan 0.000 0.449 74 Y N 0.892 120.940 120.300 -0.420 0.000 2.030 74 Y HA -0.383 4.163 4.550 -0.008 0.000 0.272 74 Y C 2.556 178.226 175.900 -0.383 0.000 1.185 74 Y CA 2.073 59.726 58.100 -0.745 0.000 1.120 74 Y CB -1.234 36.710 38.460 -0.859 0.000 0.955 74 Y HN 0.217 nan 8.280 nan 0.000 0.495 75 A N -0.256 122.551 122.820 -0.022 0.000 1.873 75 A HA -0.301 4.014 4.320 -0.008 0.000 0.218 75 A C 2.161 179.811 177.584 0.109 0.000 1.193 75 A CA 2.244 54.309 52.037 0.047 0.000 0.629 75 A CB -1.088 17.939 19.000 0.045 0.000 0.826 75 A HN 0.505 nan 8.150 nan 0.000 0.447 76 D N -0.545 119.958 120.400 0.171 0.000 2.092 76 D HA -0.111 4.524 4.640 -0.008 0.000 0.193 76 D C 1.895 178.341 176.300 0.243 0.000 0.994 76 D CA 1.729 55.859 54.000 0.217 0.000 0.828 76 D CB -0.257 40.719 40.800 0.292 0.000 0.963 76 D HN 0.151 nan 8.370 nan 0.000 0.450 77 V N 0.114 120.216 119.914 0.312 0.000 2.871 77 V HA -0.112 4.004 4.120 -0.008 0.000 0.256 77 V C 1.513 177.900 176.094 0.488 0.000 1.082 77 V CA 0.698 63.249 62.300 0.418 0.000 1.105 77 V CB -0.422 31.721 31.823 0.534 0.000 0.713 77 V HN 0.121 nan 8.190 nan 0.000 0.473 78 F N 0.818 120.763 119.950 -0.009 0.000 2.773 78 F HA 0.408 4.930 4.527 -0.008 0.000 0.304 78 F C 1.854 177.383 175.800 -0.451 0.000 1.129 78 F CA -0.118 57.771 58.000 -0.186 0.000 1.378 78 F CB -0.666 38.222 39.000 -0.187 0.000 1.095 78 F HN 0.270 nan 8.300 nan 0.000 0.565 79 G N 0.818 109.441 108.800 -0.295 0.000 2.221 79 G HA2 -0.052 3.904 3.960 -0.008 0.000 0.265 79 G HA3 -0.052 3.904 3.960 -0.008 0.000 0.265 79 G C 0.269 175.051 174.900 -0.195 0.000 1.041 79 G CA 0.193 44.963 45.100 -0.550 0.000 0.807 79 G HN 0.695 nan 8.290 nan 0.000 0.502 80 A N -1.164 121.636 122.820 -0.034 0.000 2.322 80 A HA 0.871 5.186 4.320 -0.008 0.000 0.327 80 A C 0.901 178.513 177.584 0.048 0.000 1.134 80 A CA 0.245 52.299 52.037 0.028 0.000 0.831 80 A CB 0.900 19.944 19.000 0.073 0.000 1.288 80 A HN 0.233 nan 8.150 nan 0.000 0.472 81 E N -0.424 119.806 120.200 0.050 0.000 2.170 81 E HA 0.238 4.583 4.350 -0.008 0.000 0.191 81 E C 0.606 177.230 176.600 0.040 0.000 0.981 81 E CA 0.980 57.405 56.400 0.042 0.000 0.830 81 E CB 0.229 29.944 29.700 0.025 0.000 0.775 81 E HN 0.706 nan 8.360 nan 0.000 0.470 82 A N 0.249 123.093 122.820 0.041 0.000 2.569 82 A HA 0.736 5.052 4.320 -0.008 0.000 0.290 82 A C -0.653 176.947 177.584 0.027 0.000 1.136 82 A CA -0.214 51.838 52.037 0.024 0.000 0.710 82 A CB 1.976 20.982 19.000 0.010 0.000 1.303 82 A HN 0.097 nan 8.150 nan 0.000 0.413 83 G N -0.705 108.090 108.800 -0.010 0.000 2.662 83 G HA2 0.632 4.587 3.960 -0.008 0.000 0.302 83 G HA3 0.632 4.587 3.960 -0.008 0.000 0.302 83 G C -2.000 172.856 174.900 -0.073 0.000 1.389 83 G CA -0.364 44.715 45.100 -0.035 0.000 0.998 83 G HN 1.210 nan 8.290 nan 0.000 0.502 84 L N 2.860 124.047 121.223 -0.061 0.000 2.457 84 L HA 0.759 5.094 4.340 -0.008 0.000 0.266 84 L C -1.090 175.704 176.870 -0.126 0.000 0.979 84 L CA -0.866 53.917 54.840 -0.095 0.000 0.857 84 L CB 1.903 43.932 42.059 -0.050 0.000 1.213 84 L HN 0.627 nan 8.230 nan 0.000 0.418 85 V N 6.504 126.270 119.914 -0.248 0.000 2.624 85 V HA 0.829 4.945 4.120 -0.008 0.000 0.294 85 V C -1.389 174.519 176.094 -0.309 0.000 1.077 85 V CA -0.090 62.010 62.300 -0.334 0.000 0.905 85 V CB 1.501 32.841 31.823 -0.805 0.000 1.025 85 V HN 0.912 nan 8.190 nan 0.000 0.440 86 R N 4.083 124.466 120.500 -0.196 0.000 2.690 86 R HA 0.585 4.920 4.340 -0.008 0.000 0.269 86 R C -2.867 173.378 176.300 -0.092 0.000 1.037 86 R CA -1.472 54.538 56.100 -0.150 0.000 0.877 86 R CB 0.941 31.161 30.300 -0.133 0.000 1.255 86 R HN 0.261 nan 8.270 nan 0.000 0.467 87 P HA -0.122 nan 4.420 nan 0.000 0.218 87 P C 0.528 177.824 177.300 -0.007 0.000 1.149 87 P CA 1.071 64.153 63.100 -0.029 0.000 0.817 87 P CB 0.211 31.893 31.700 -0.030 0.000 0.785 88 Q N -0.888 118.901 119.800 -0.019 0.000 2.591 88 Q HA 0.022 4.358 4.340 -0.008 0.000 0.219 88 Q C 0.326 176.358 176.000 0.054 0.000 0.981 88 Q CA 0.624 56.437 55.803 0.016 0.000 0.945 88 Q CB -0.773 27.961 28.738 -0.006 0.000 0.985 88 Q HN 0.339 nan 8.270 nan 0.000 0.542 89 I N 1.220 121.794 120.570 0.006 0.000 2.412 89 I HA 0.110 4.276 4.170 -0.008 0.000 0.279 89 I C 1.110 177.299 176.117 0.120 0.000 1.063 89 I CA -0.308 60.967 61.300 -0.042 0.000 1.193 89 I CB 0.778 38.676 38.000 -0.171 0.000 1.370 89 I HN 0.211 nan 8.210 nan 0.000 0.479 90 I N 2.519 123.303 120.570 0.356 0.000 2.700 90 I HA -0.071 4.094 4.170 -0.008 0.000 0.261 90 I C 0.568 176.759 176.117 0.124 0.000 1.219 90 I CA 0.728 62.136 61.300 0.179 0.000 1.463 90 I CB -0.144 37.921 38.000 0.109 0.000 1.092 90 I HN 0.591 nan 8.210 nan 0.000 0.452 91 S N -1.393 114.391 115.700 0.141 0.000 2.656 91 S HA 0.441 4.906 4.470 -0.008 0.000 0.265 91 S C 0.505 175.146 174.600 0.068 0.000 1.110 91 S CA -0.412 57.841 58.200 0.088 0.000 0.821 91 S CB 0.695 63.944 63.200 0.082 0.000 1.099 91 S HN 0.175 nan 8.310 nan 0.000 0.471 92 G N 1.089 109.907 108.800 0.029 0.000 2.459 92 G HA2 -0.121 3.835 3.960 -0.008 0.000 0.217 92 G HA3 -0.121 3.835 3.960 -0.008 0.000 0.217 92 G C 1.196 176.155 174.900 0.100 0.000 1.183 92 G CA 1.851 46.957 45.100 0.010 0.000 0.776 92 G HN 0.892 nan 8.290 nan 0.000 0.552 93 T N -0.303 114.340 114.554 0.149 0.000 2.620 93 T HA -0.259 4.086 4.350 -0.008 0.000 0.267 93 T C 1.969 176.803 174.700 0.223 0.000 1.044 93 T CA 1.710 63.953 62.100 0.238 0.000 1.161 93 T CB -0.535 68.466 68.868 0.221 0.000 0.862 93 T HN 0.596 nan 8.240 nan 0.000 0.438 94 H N 0.347 119.457 119.070 0.068 0.000 2.389 94 H HA 0.063 4.616 4.556 -0.006 0.000 0.299 94 H C 2.399 177.754 175.328 0.045 0.000 1.081 94 H CA 0.886 56.961 56.048 0.045 0.000 1.345 94 H CB -0.062 29.712 29.762 0.019 0.000 1.393 94 H HN 0.388 nan 8.280 nan 0.000 0.520 95 A N 0.866 123.674 122.820 -0.020 0.000 1.930 95 A HA -0.076 4.239 4.320 -0.008 0.000 0.217 95 A C 2.413 180.014 177.584 0.029 0.000 1.175 95 A CA 1.088 53.073 52.037 -0.087 0.000 0.627 95 A CB -0.522 18.408 19.000 -0.118 0.000 0.815 95 A HN 0.428 nan 8.150 nan 0.000 0.443 96 I N -0.878 119.763 120.570 0.117 0.000 2.286 96 I HA -0.173 3.992 4.170 -0.008 0.000 0.245 96 I C 2.793 178.963 176.117 0.088 0.000 1.104 96 I CA 1.384 62.799 61.300 0.192 0.000 1.397 96 I CB -0.146 38.040 38.000 0.309 0.000 1.072 96 I HN 0.381 nan 8.210 nan 0.000 0.417 97 S N -0.041 115.751 115.700 0.153 0.000 2.383 97 S HA -0.183 4.282 4.470 -0.008 0.000 0.227 97 S C 2.094 176.857 174.600 0.270 0.000 1.026 97 S CA 2.146 60.488 58.200 0.236 0.000 0.981 97 S CB -0.312 63.057 63.200 0.282 0.000 0.818 97 S HN 0.408 nan 8.310 nan 0.000 0.472 98 T N 2.015 116.654 114.554 0.143 0.000 2.788 98 T HA 0.033 4.379 4.350 -0.008 0.000 0.268 98 T C 2.044 176.784 174.700 0.066 0.000 1.044 98 T CA 1.217 63.369 62.100 0.087 0.000 1.139 98 T CB -0.704 68.128 68.868 -0.059 0.000 0.867 98 T HN 0.540 nan 8.240 nan 0.000 0.454 99 A N 1.546 124.369 122.820 0.005 0.000 1.859 99 A HA -0.093 4.222 4.320 -0.008 0.000 0.217 99 A C 2.280 179.782 177.584 -0.137 0.000 1.198 99 A CA 1.561 53.557 52.037 -0.068 0.000 0.629 99 A CB -1.029 17.871 19.000 -0.167 0.000 0.830 99 A HN 0.479 nan 8.150 nan 0.000 0.446 100 L N -2.191 118.907 121.223 -0.209 0.000 1.989 100 L HA -0.192 4.143 4.340 -0.008 0.000 0.211 100 L C 2.549 179.258 176.870 -0.268 0.000 1.071 100 L CA 1.661 56.331 54.840 -0.283 0.000 0.749 100 L CB -0.718 41.200 42.059 -0.234 0.000 0.890 100 L HN 0.396 nan 8.230 nan 0.000 0.431 101 F N 0.035 119.915 119.950 -0.118 0.000 2.365 101 F HA -0.072 4.449 4.527 -0.010 0.000 0.300 101 F C 2.426 178.145 175.800 -0.135 0.000 1.090 101 F CA 1.050 58.951 58.000 -0.166 0.000 1.408 101 F CB -0.872 38.044 39.000 -0.140 0.000 1.060 101 F HN 0.037 nan 8.300 nan 0.000 0.534 102 G N -0.241 108.606 108.800 0.077 0.000 2.471 102 G HA2 -0.090 3.865 3.960 -0.008 0.000 0.219 102 G HA3 -0.090 3.865 3.960 -0.008 0.000 0.219 102 G C 1.541 176.455 174.900 0.023 0.000 1.125 102 G CA 0.814 45.949 45.100 0.057 0.000 0.775 102 G HN 0.358 nan 8.290 nan 0.000 0.548 103 I N -0.323 120.218 120.570 -0.048 0.000 3.345 103 I HA 0.225 4.390 4.170 -0.008 0.000 0.258 103 I C 0.696 176.741 176.117 -0.119 0.000 1.134 103 I CA -0.157 61.102 61.300 -0.068 0.000 1.457 103 I CB -0.251 37.676 38.000 -0.121 0.000 1.425 103 I HN -0.065 nan 8.210 nan 0.000 0.461 104 L N 2.874 123.968 121.223 -0.214 0.000 2.529 104 L HA 0.032 4.367 4.340 -0.008 0.000 0.287 104 L C 0.191 176.932 176.870 -0.216 0.000 1.241 104 L CA 0.558 55.232 54.840 -0.277 0.000 0.857 104 L CB -0.149 41.613 42.059 -0.495 0.000 1.113 104 L HN 0.264 nan 8.230 nan 0.000 0.504 105 R N 1.551 121.949 120.500 -0.171 0.000 2.869 105 R HA 0.456 4.791 4.340 -0.008 0.000 0.263 105 R C -2.635 173.623 176.300 -0.070 0.000 1.066 105 R CA -2.459 53.586 56.100 -0.092 0.000 0.960 105 R CB 0.742 31.016 30.300 -0.044 0.000 1.221 105 R HN 0.194 nan 8.270 nan 0.000 0.474 106 P HA 0.053 nan 4.420 nan 0.000 0.258 106 P C 0.567 177.865 177.300 -0.003 0.000 1.187 106 P CA 1.284 64.402 63.100 0.031 0.000 0.767 106 P CB 0.101 31.839 31.700 0.063 0.000 0.770 107 G N 2.300 111.091 108.800 -0.014 0.000 2.218 107 G HA2 -0.167 3.789 3.960 -0.008 0.000 0.216 107 G HA3 -0.167 3.789 3.960 -0.008 0.000 0.216 107 G C 0.170 175.045 174.900 -0.041 0.000 0.994 107 G CA -0.400 44.691 45.100 -0.015 0.000 0.637 107 G HN 0.448 nan 8.290 nan 0.000 0.505 108 D N 0.857 121.208 120.400 -0.082 0.000 2.398 108 D HA 0.548 5.183 4.640 -0.008 0.000 0.247 108 D C 0.409 176.633 176.300 -0.128 0.000 1.227 108 D CA 0.239 54.170 54.000 -0.116 0.000 0.980 108 D CB 0.760 41.466 40.800 -0.158 0.000 1.106 108 D HN 0.446 nan 8.370 nan 0.000 0.493 109 E N -0.088 120.026 120.200 -0.143 0.000 2.266 109 E HA 0.381 4.727 4.350 -0.008 0.000 0.268 109 E C -1.050 175.469 176.600 -0.134 0.000 0.879 109 E CA -0.861 55.463 56.400 -0.126 0.000 0.762 109 E CB 2.293 31.898 29.700 -0.160 0.000 1.199 109 E HN 0.086 nan 8.360 nan 0.000 0.422 110 L N 4.033 125.224 121.223 -0.052 0.000 2.289 110 L HA 0.427 4.762 4.340 -0.008 0.000 0.285 110 L C -1.557 175.258 176.870 -0.093 0.000 1.049 110 L CA -0.568 54.259 54.840 -0.022 0.000 0.804 110 L CB 1.062 43.254 42.059 0.222 0.000 1.195 110 L HN 0.404 nan 8.230 nan 0.000 0.428 111 L N 5.940 127.076 121.223 -0.144 0.000 2.388 111 L HA 0.436 4.771 4.340 -0.008 0.000 0.267 111 L C -1.310 175.484 176.870 -0.126 0.000 0.995 111 L CA -0.110 54.635 54.840 -0.159 0.000 0.864 111 L CB 0.685 42.663 42.059 -0.135 0.000 1.216 111 L HN 0.533 nan 8.230 nan 0.000 0.430 112 Y N 4.782 124.990 120.300 -0.153 0.000 2.346 112 Y HA 0.318 4.864 4.550 -0.007 0.000 0.330 112 Y C 1.376 177.239 175.900 -0.061 0.000 1.178 112 Y CA 0.293 58.365 58.100 -0.047 0.000 1.331 112 Y CB 1.139 39.604 38.460 0.007 0.000 1.253 112 Y HN 0.617 nan 8.280 nan 0.000 0.529 113 I N -0.326 120.341 120.570 0.162 0.000 3.491 113 I HA 0.275 4.440 4.170 -0.008 0.000 0.332 113 I C 0.119 176.238 176.117 0.003 0.000 1.565 113 I CA -0.136 61.174 61.300 0.016 0.000 1.050 113 I CB 0.270 38.223 38.000 -0.078 0.000 1.348 113 I HN 0.550 nan 8.210 nan 0.000 0.506 114 T N -2.062 112.584 114.554 0.152 0.000 3.571 114 T HA 0.620 4.965 4.350 -0.008 0.000 0.292 114 T C 0.699 175.508 174.700 0.182 0.000 0.994 114 T CA 0.052 62.284 62.100 0.219 0.000 0.996 114 T CB 0.046 69.136 68.868 0.370 0.000 1.185 114 T HN 0.942 nan 8.240 nan 0.000 0.482 115 G N 2.144 111.005 108.800 0.103 0.000 2.877 115 G HA2 -0.192 3.763 3.960 -0.008 0.000 0.279 115 G HA3 -0.192 3.763 3.960 -0.008 0.000 0.279 115 G C -0.593 174.317 174.900 0.017 0.000 1.431 115 G CA -0.940 44.195 45.100 0.059 0.000 0.883 115 G HN 0.685 nan 8.290 nan 0.000 0.547 116 K N 1.457 121.861 120.400 0.008 0.000 2.473 116 K HA 0.121 4.436 4.320 -0.008 0.000 0.277 116 K C -1.630 174.913 176.600 -0.096 0.000 1.052 116 K CA -0.119 56.154 56.287 -0.024 0.000 1.114 116 K CB 0.173 32.678 32.500 0.009 0.000 0.869 116 K HN 0.284 nan 8.250 nan 0.000 0.481 117 P HA -0.028 nan 4.420 nan 0.000 0.293 117 P C -0.805 176.423 177.300 -0.120 0.000 1.298 117 P CA -0.342 62.580 63.100 -0.295 0.000 0.757 117 P CB 0.154 31.423 31.700 -0.719 0.000 1.262 118 Y N -1.736 118.525 120.300 -0.065 0.000 2.411 118 Y HA 0.155 4.700 4.550 -0.009 0.000 0.333 118 Y C 1.204 177.088 175.900 -0.028 0.000 1.186 118 Y CA -0.470 57.621 58.100 -0.015 0.000 1.381 118 Y CB -0.639 37.841 38.460 0.033 0.000 1.273 118 Y HN 0.226 nan 8.280 nan 0.000 0.546 119 D N 2.010 122.485 120.400 0.125 0.000 2.200 119 D HA -0.224 4.411 4.640 -0.008 0.000 0.192 119 D C 1.764 178.018 176.300 -0.076 0.000 1.008 119 D CA 2.733 56.756 54.000 0.038 0.000 0.872 119 D CB -0.335 40.559 40.800 0.158 0.000 0.923 119 D HN 0.882 nan 8.370 nan 0.000 0.447 120 T N -0.090 114.464 114.554 -0.000 0.000 3.051 120 T HA -0.009 4.337 4.350 -0.008 0.000 0.269 120 T C 1.886 176.442 174.700 -0.241 0.000 1.127 120 T CA 0.293 62.380 62.100 -0.023 0.000 1.107 120 T CB -0.014 69.011 68.868 0.261 0.000 0.898 120 T HN 0.200 nan 8.240 nan 0.000 0.517 121 L N 0.277 121.179 121.223 -0.534 0.000 2.418 121 L HA 0.087 4.422 4.340 -0.008 0.000 0.218 121 L C 2.497 179.095 176.870 -0.453 0.000 1.125 121 L CA 0.564 55.105 54.840 -0.499 0.000 0.835 121 L CB -0.432 41.263 42.059 -0.606 0.000 0.953 121 L HN 0.298 nan 8.230 nan 0.000 0.454 122 E N 0.881 120.865 120.200 -0.360 0.000 2.045 122 E HA -0.323 4.022 4.350 -0.008 0.000 0.212 122 E C 1.877 178.302 176.600 -0.290 0.000 1.039 122 E CA 2.163 58.382 56.400 -0.302 0.000 0.860 122 E CB -0.095 29.498 29.700 -0.179 0.000 0.776 122 E HN 0.495 nan 8.360 nan 0.000 0.467 123 E N 0.032 120.110 120.200 -0.202 0.000 2.268 123 E HA -0.139 4.206 4.350 -0.008 0.000 0.195 123 E C 2.011 178.521 176.600 -0.150 0.000 0.995 123 E CA 0.647 56.962 56.400 -0.142 0.000 0.836 123 E CB 0.014 29.661 29.700 -0.088 0.000 0.763 123 E HN 0.322 nan 8.360 nan 0.000 0.491 124 I N 0.208 120.649 120.570 -0.215 0.000 2.277 124 I HA -0.193 3.973 4.170 -0.008 0.000 0.243 124 I C 2.450 178.257 176.117 -0.517 0.000 1.094 124 I CA 0.730 61.917 61.300 -0.189 0.000 1.393 124 I CB -0.297 37.616 38.000 -0.145 0.000 1.078 124 I HN 0.097 nan 8.210 nan 0.000 0.417 125 V N -0.637 118.736 119.914 -0.900 0.000 2.427 125 V HA 0.171 4.286 4.120 -0.008 0.000 0.248 125 V C 1.359 177.106 176.094 -0.577 0.000 1.051 125 V CA 1.290 62.749 62.300 -1.403 0.000 1.048 125 V CB -0.832 30.133 31.823 -1.430 0.000 0.666 125 V HN 0.597 nan 8.190 nan 0.000 0.456 126 G N -1.067 107.524 108.800 -0.348 0.000 2.330 126 G HA2 -0.098 3.857 3.960 -0.008 0.000 0.125 126 G HA3 -0.098 3.857 3.960 -0.008 0.000 0.125 126 G C 0.141 174.985 174.900 -0.094 0.000 1.060 126 G CA 0.357 45.382 45.100 -0.126 0.000 0.743 126 G HN 1.112 nan 8.290 nan 0.000 0.480 127 V N -0.117 119.713 119.914 -0.139 0.000 2.788 127 V HA 0.365 4.481 4.120 -0.008 0.000 0.241 127 V C 2.274 178.328 176.094 -0.067 0.000 1.083 127 V CA 2.164 64.412 62.300 -0.086 0.000 1.103 127 V CB 0.251 32.017 31.823 -0.095 0.000 0.800 127 V HN 0.443 nan 8.190 nan 0.000 0.476 128 R N 0.422 120.870 120.500 -0.087 0.000 2.033 128 R HA 0.217 4.552 4.340 -0.008 0.000 0.219 128 R C 1.399 177.667 176.300 -0.053 0.000 1.223 128 R CA 1.062 57.121 56.100 -0.069 0.000 0.971 128 R CB -0.789 29.460 30.300 -0.086 0.000 0.855 128 R HN 0.529 nan 8.270 nan 0.000 0.452 129 G N 1.862 110.630 108.800 -0.054 0.000 2.621 129 G HA2 0.066 4.021 3.960 -0.008 0.000 0.271 129 G HA3 0.066 4.021 3.960 -0.008 0.000 0.271 129 G C -0.608 174.276 174.900 -0.025 0.000 1.236 129 G CA -0.535 44.542 45.100 -0.038 0.000 0.958 129 G HN 0.355 nan 8.290 nan 0.000 0.512 130 K N -0.120 120.271 120.400 -0.015 0.000 2.138 130 K HA 0.344 4.660 4.320 -0.008 0.000 0.251 130 K C 0.614 177.216 176.600 0.004 0.000 1.015 130 K CA 0.131 56.415 56.287 -0.005 0.000 0.917 130 K CB 0.175 32.672 32.500 -0.004 0.000 1.021 130 K HN 0.647 nan 8.250 nan 0.000 0.485 131 G N 0.164 108.974 108.800 0.016 0.000 2.115 131 G HA2 0.181 4.136 3.960 -0.008 0.000 0.244 131 G HA3 0.181 4.136 3.960 -0.008 0.000 0.244 131 G C 0.206 175.127 174.900 0.036 0.000 1.105 131 G CA 0.184 45.306 45.100 0.036 0.000 0.893 131 G HN 0.906 nan 8.290 nan 0.000 0.443 132 V N 0.304 120.254 119.914 0.060 0.000 3.214 132 V HA 0.627 4.743 4.120 -0.008 0.000 0.433 132 V C 0.860 177.002 176.094 0.081 0.000 1.469 132 V CA 0.058 62.386 62.300 0.047 0.000 1.825 132 V CB 0.060 31.893 31.823 0.017 0.000 1.245 132 V HN 2.284 nan 8.190 nan 0.000 0.637 133 G N 1.439 110.328 108.800 0.149 0.000 2.249 133 G HA2 -0.233 3.722 3.960 -0.008 0.000 0.273 133 G HA3 -0.233 3.722 3.960 -0.008 0.000 0.273 133 G C 0.307 175.434 174.900 0.379 0.000 1.036 133 G CA 0.976 46.236 45.100 0.266 0.000 0.824 133 G HN 1.889 nan 8.290 nan 0.000 0.504 134 S N -1.348 114.577 115.700 0.374 0.000 2.707 134 S HA 0.738 5.203 4.470 -0.008 0.000 0.276 134 S C 1.334 176.294 174.600 0.600 0.000 1.179 134 S CA -0.162 58.290 58.200 0.420 0.000 0.992 134 S CB 0.889 64.169 63.200 0.135 0.000 1.030 134 S HN 0.203 nan 8.310 nan 0.000 0.554 135 F N 1.166 121.218 119.950 0.170 0.000 2.063 135 F HA -0.084 4.441 4.527 -0.004 0.000 0.298 135 F C 2.491 178.414 175.800 0.205 0.000 1.109 135 F CA 1.460 59.533 58.000 0.122 0.000 1.212 135 F CB -1.366 37.628 39.000 -0.011 0.000 0.973 135 F HN 0.666 nan 8.300 nan 0.000 0.480 136 K N 0.109 120.710 120.400 0.334 0.000 2.127 136 K HA -0.257 4.058 4.320 -0.008 0.000 0.212 136 K C 1.510 178.206 176.600 0.160 0.000 1.050 136 K CA 2.063 58.469 56.287 0.198 0.000 0.929 136 K CB -0.510 32.063 32.500 0.122 0.000 0.715 136 K HN 0.417 nan 8.250 nan 0.000 0.457 137 E N -1.036 119.275 120.200 0.184 0.000 2.463 137 E HA -0.063 4.282 4.350 -0.008 0.000 0.191 137 E C 0.366 176.779 176.600 -0.312 0.000 1.083 137 E CA 0.213 56.587 56.400 -0.044 0.000 0.872 137 E CB 0.216 29.861 29.700 -0.090 0.000 0.966 137 E HN 0.411 nan 8.360 nan 0.000 0.491 138 Y N -0.858 119.501 120.300 0.097 0.000 2.425 138 Y HA 0.209 4.753 4.550 -0.010 0.000 0.261 138 Y C 0.535 176.447 175.900 0.021 0.000 1.084 138 Y CA -0.215 57.919 58.100 0.058 0.000 1.248 138 Y CB 0.526 39.027 38.460 0.069 0.000 1.270 138 Y HN 0.008 nan 8.280 nan 0.000 0.524 139 N N -0.143 118.641 118.700 0.140 0.000 2.979 139 N HA -0.188 4.548 4.740 -0.008 0.000 0.234 139 N C -0.514 175.032 175.510 0.061 0.000 0.938 139 N CA 0.360 53.461 53.050 0.086 0.000 0.961 139 N CB -1.755 36.763 38.487 0.051 0.000 1.089 139 N HN 0.158 nan 8.380 nan 0.000 0.576 140 I N 1.846 122.439 120.570 0.038 0.000 2.683 140 I HA 0.137 4.302 4.170 -0.008 0.000 0.286 140 I C 1.444 177.577 176.117 0.027 0.000 1.175 140 I CA 0.282 61.506 61.300 -0.125 0.000 1.429 140 I CB 0.366 38.035 38.000 -0.551 0.000 1.371 140 I HN 0.104 nan 8.210 nan 0.000 0.569 141 G N 5.280 114.094 108.800 0.023 0.000 2.389 141 G HA2 0.429 4.385 3.960 -0.008 0.000 0.317 141 G HA3 0.429 4.385 3.960 -0.008 0.000 0.317 141 G C -1.630 173.432 174.900 0.269 0.000 1.137 141 G CA -0.239 44.946 45.100 0.142 0.000 0.870 141 G HN 0.509 nan 8.290 nan 0.000 0.496 142 Y N 1.521 121.926 120.300 0.175 0.000 2.462 142 Y HA 0.645 5.193 4.550 -0.004 0.000 0.346 142 Y C -0.627 175.335 175.900 0.104 0.000 0.976 142 Y CA -1.302 56.902 58.100 0.173 0.000 1.044 142 Y CB 2.255 40.808 38.460 0.156 0.000 1.230 142 Y HN 0.509 nan 8.280 nan 0.000 0.455 143 N N 3.233 121.493 118.700 -0.734 0.000 2.554 143 N HA 0.527 5.262 4.740 -0.008 0.000 0.271 143 N C -2.024 173.165 175.510 -0.534 0.000 1.081 143 N CA -0.320 52.429 53.050 -0.502 0.000 0.994 143 N CB 1.959 40.350 38.487 -0.161 0.000 1.641 143 N HN 0.838 nan 8.380 nan 0.000 0.511 144 A N 2.158 124.767 122.820 -0.352 0.000 2.305 144 A HA 0.558 4.873 4.320 -0.008 0.000 0.322 144 A C -0.098 177.459 177.584 -0.045 0.000 1.187 144 A CA -0.498 51.459 52.037 -0.134 0.000 0.825 144 A CB 0.804 19.785 19.000 -0.032 0.000 1.164 144 A HN 0.319 nan 8.150 nan 0.000 0.498 145 V N 4.685 124.592 119.914 -0.012 0.000 2.299 145 V HA 0.187 4.303 4.120 -0.008 0.000 0.255 145 V C -2.219 173.873 176.094 -0.003 0.000 1.100 145 V CA -1.377 60.916 62.300 -0.011 0.000 0.938 145 V CB -0.056 31.751 31.823 -0.026 0.000 1.139 145 V HN 0.735 nan 8.190 nan 0.000 0.490 146 P HA 0.002 nan 4.420 nan 0.000 0.261 146 P C 0.296 177.602 177.300 0.010 0.000 1.173 146 P CA 0.272 63.382 63.100 0.016 0.000 0.760 146 P CB 0.509 32.219 31.700 0.017 0.000 0.783 147 L N 2.031 123.272 121.223 0.029 0.000 2.479 147 L HA 0.059 4.394 4.340 -0.008 0.000 0.270 147 L C 1.187 178.070 176.870 0.022 0.000 1.236 147 L CA 0.022 54.882 54.840 0.033 0.000 0.823 147 L CB -0.287 41.827 42.059 0.093 0.000 1.098 147 L HN 0.403 nan 8.230 nan 0.000 0.500 148 T N 0.060 114.626 114.554 0.020 0.000 2.788 148 T HA -0.068 4.278 4.350 -0.008 0.000 0.333 148 T C 1.008 175.723 174.700 0.024 0.000 1.090 148 T CA -0.358 61.755 62.100 0.023 0.000 1.094 148 T CB 0.355 69.241 68.868 0.030 0.000 0.999 148 T HN 0.530 nan 8.240 nan 0.000 0.549 149 E N 0.572 120.783 120.200 0.018 0.000 2.338 149 E HA 0.039 4.384 4.350 -0.008 0.000 0.197 149 E C 2.195 178.801 176.600 0.012 0.000 1.007 149 E CA 0.793 57.201 56.400 0.013 0.000 0.849 149 E CB -0.361 29.345 29.700 0.009 0.000 0.774 149 E HN 0.805 nan 8.360 nan 0.000 0.506 150 G N -1.179 107.632 108.800 0.019 0.000 2.880 150 G HA2 0.225 4.180 3.960 -0.008 0.000 0.209 150 G HA3 0.225 4.180 3.960 -0.008 0.000 0.209 150 G C 1.125 176.041 174.900 0.026 0.000 1.157 150 G CA 0.275 45.386 45.100 0.018 0.000 0.779 150 G HN 0.413 nan 8.290 nan 0.000 0.539 151 G N -0.983 107.840 108.800 0.038 0.000 2.232 151 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.226 151 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.226 151 G C 0.335 175.319 174.900 0.140 0.000 0.996 151 G CA 0.243 45.369 45.100 0.043 0.000 0.626 151 G HN 0.696 nan 8.290 nan 0.000 0.509 152 L N 1.496 122.808 121.223 0.149 0.000 2.456 152 L HA 0.787 5.122 4.340 -0.008 0.000 0.257 152 L C 1.047 177.968 176.870 0.084 0.000 1.162 152 L CA -0.300 54.661 54.840 0.201 0.000 0.808 152 L CB 1.492 43.639 42.059 0.146 0.000 1.136 152 L HN 0.678 nan 8.230 nan 0.000 0.466 153 V N 2.875 122.727 119.914 -0.104 0.000 2.508 153 V HA 0.161 4.277 4.120 -0.008 0.000 0.281 153 V C -0.247 175.582 176.094 -0.442 0.000 1.041 153 V CA -0.524 61.562 62.300 -0.355 0.000 1.016 153 V CB 0.709 32.104 31.823 -0.713 0.000 0.984 153 V HN 0.874 nan 8.190 nan 0.000 0.478 154 D N 5.798 126.049 120.400 -0.248 0.000 2.398 154 D HA 0.089 4.724 4.640 -0.008 0.000 0.250 154 D C 0.573 176.785 176.300 -0.148 0.000 1.287 154 D CA 0.276 54.201 54.000 -0.126 0.000 0.992 154 D CB 0.056 40.829 40.800 -0.045 0.000 1.071 154 D HN 0.593 nan 8.370 nan 0.000 0.514 155 F N 1.919 121.813 119.950 -0.093 0.000 2.206 155 F HA -0.056 4.467 4.527 -0.007 0.000 0.298 155 F C 2.057 177.872 175.800 0.025 0.000 1.090 155 F CA 0.739 58.636 58.000 -0.172 0.000 1.323 155 F CB -0.007 38.718 39.000 -0.458 0.000 1.028 155 F HN 0.342 nan 8.300 nan 0.000 0.492 156 E N 0.423 120.745 120.200 0.204 0.000 2.033 156 E HA -0.254 4.091 4.350 -0.008 0.000 0.199 156 E C 2.370 179.061 176.600 0.151 0.000 1.011 156 E CA 1.654 58.159 56.400 0.175 0.000 0.815 156 E CB -0.710 29.055 29.700 0.109 0.000 0.755 156 E HN 0.314 nan 8.360 nan 0.000 0.451 157 A N 0.655 123.530 122.820 0.093 0.000 1.978 157 A HA -0.165 4.150 4.320 -0.008 0.000 0.220 157 A C 2.488 180.119 177.584 0.079 0.000 1.170 157 A CA 1.351 53.427 52.037 0.065 0.000 0.636 157 A CB -0.709 18.309 19.000 0.029 0.000 0.810 157 A HN 0.146 nan 8.150 nan 0.000 0.448 158 V N -0.301 119.673 119.914 0.100 0.000 2.244 158 V HA -0.244 3.871 4.120 -0.008 0.000 0.244 158 V C 3.090 179.299 176.094 0.191 0.000 1.042 158 V CA 1.993 64.374 62.300 0.135 0.000 1.006 158 V CB -1.210 30.713 31.823 0.167 0.000 0.641 158 V HN 0.624 nan 8.190 nan 0.000 0.446 159 A N 0.009 123.012 122.820 0.306 0.000 1.892 159 A HA -0.187 4.128 4.320 -0.008 0.000 0.218 159 A C 2.230 179.873 177.584 0.098 0.000 1.188 159 A CA 2.266 54.410 52.037 0.178 0.000 0.631 159 A CB -0.834 18.309 19.000 0.238 0.000 0.822 159 A HN 0.660 nan 8.150 nan 0.000 0.447 160 A N -1.344 121.540 122.820 0.108 0.000 2.235 160 A HA 0.470 4.785 4.320 -0.008 0.000 0.208 160 A C 1.860 179.499 177.584 0.091 0.000 1.172 160 A CA 1.302 53.386 52.037 0.077 0.000 0.786 160 A CB -0.512 18.526 19.000 0.062 0.000 0.804 160 A HN 1.026 nan 8.150 nan 0.000 0.479 161 A N -0.774 122.113 122.820 0.111 0.000 2.288 161 A HA 0.454 4.769 4.320 -0.008 0.000 0.216 161 A C 0.626 178.315 177.584 0.174 0.000 1.199 161 A CA -0.112 52.009 52.037 0.140 0.000 0.891 161 A CB 0.104 19.150 19.000 0.076 0.000 0.923 161 A HN 0.357 nan 8.150 nan 0.000 0.500 162 I N 3.274 123.912 120.570 0.112 0.000 2.352 162 I HA 0.289 4.454 4.170 -0.008 0.000 0.290 162 I C 0.174 176.362 176.117 0.119 0.000 1.036 162 I CA -0.346 60.962 61.300 0.014 0.000 1.336 162 I CB 0.432 38.415 38.000 -0.029 0.000 1.407 162 I HN 0.486 nan 8.210 nan 0.000 0.497 163 H N 2.778 121.830 119.070 -0.030 0.000 3.038 163 H HA 0.293 4.844 4.556 -0.008 0.000 0.289 163 H C 0.871 176.181 175.328 -0.029 0.000 1.510 163 H CA -0.487 55.545 56.048 -0.027 0.000 1.227 163 H CB 0.231 29.982 29.762 -0.020 0.000 1.880 163 H HN 0.448 nan 8.280 nan 0.000 0.594 164 S N 0.166 115.932 115.700 0.110 0.000 2.380 164 S HA -0.241 4.225 4.470 -0.008 0.000 0.229 164 S C 1.178 175.758 174.600 -0.032 0.000 1.043 164 S CA 1.649 59.865 58.200 0.027 0.000 1.038 164 S CB -0.570 62.658 63.200 0.046 0.000 0.872 164 S HN 0.608 nan 8.310 nan 0.000 0.456 165 N N 1.556 120.225 118.700 -0.050 0.000 2.459 165 N HA -0.004 4.731 4.740 -0.008 0.000 0.181 165 N C -0.163 175.252 175.510 -0.158 0.000 1.046 165 N CA 0.886 53.885 53.050 -0.086 0.000 0.904 165 N CB -0.442 38.016 38.487 -0.047 0.000 0.964 165 N HN 0.470 nan 8.380 nan 0.000 0.444 166 T N 2.082 116.494 114.554 -0.236 0.000 3.121 166 T HA 0.019 4.364 4.350 -0.008 0.000 0.256 166 T C 0.676 175.285 174.700 -0.153 0.000 0.942 166 T CA 0.373 62.336 62.100 -0.229 0.000 1.158 166 T CB 0.311 69.021 68.868 -0.264 0.000 0.963 166 T HN 0.142 nan 8.240 nan 0.000 0.660 170 G N 6.497 115.097 108.800 -0.334 0.000 2.338 170 G HA2 0.745 4.700 3.960 -0.008 0.000 0.298 170 G HA3 0.745 4.700 3.960 -0.008 0.000 0.298 170 G C -0.684 174.056 174.900 -0.268 0.000 1.140 170 G CA -0.289 44.412 45.100 -0.664 0.000 0.860 170 G HN 0.427 nan 8.290 nan 0.000 0.470 171 I N 1.077 121.623 120.570 -0.040 0.000 2.478 171 I HA 0.234 4.399 4.170 -0.008 0.000 0.287 171 I C -0.223 176.048 176.117 0.257 0.000 1.042 171 I CA -0.566 60.804 61.300 0.117 0.000 1.067 171 I CB 2.458 40.460 38.000 0.003 0.000 1.233 171 I HN 0.419 nan 8.210 nan 0.000 0.431 172 Q N 5.983 126.026 119.800 0.404 0.000 2.430 172 Q HA 0.290 4.626 4.340 -0.008 0.000 0.245 172 Q C 1.111 177.306 176.000 0.325 0.000 1.021 172 Q CA -0.358 55.675 55.803 0.382 0.000 0.867 172 Q CB 0.962 29.933 28.738 0.388 0.000 1.210 172 Q HN 0.590 nan 8.270 nan 0.000 0.487 173 R N 1.954 122.595 120.500 0.236 0.000 2.094 173 R HA -0.086 4.250 4.340 -0.008 0.000 0.239 173 R C 0.397 176.816 176.300 0.199 0.000 1.137 173 R CA 1.386 57.619 56.100 0.221 0.000 0.943 173 R CB 0.006 30.389 30.300 0.138 0.000 0.850 173 R HN 0.499 nan 8.270 nan 0.000 0.433 174 S N -0.641 115.170 115.700 0.184 0.000 2.565 174 S HA 0.096 4.561 4.470 -0.008 0.000 0.274 174 S C 0.749 175.403 174.600 0.089 0.000 1.309 174 S CA -0.586 57.698 58.200 0.139 0.000 1.043 174 S CB 1.363 64.703 63.200 0.234 0.000 0.939 174 S HN 0.431 nan 8.310 nan 0.000 0.504 175 K N 3.431 123.829 120.400 -0.003 0.000 2.296 175 K HA 0.221 4.537 4.320 -0.008 0.000 0.200 175 K C 1.421 178.025 176.600 0.008 0.000 1.048 175 K CA 0.694 56.960 56.287 -0.036 0.000 0.966 175 K CB -0.810 31.633 32.500 -0.096 0.000 0.754 175 K HN 0.767 nan 8.250 nan 0.000 0.466 176 G N 1.727 110.520 108.800 -0.011 0.000 2.672 176 G HA2 -0.360 3.595 3.960 -0.008 0.000 0.324 176 G HA3 -0.360 3.595 3.960 -0.008 0.000 0.324 176 G C 0.308 175.090 174.900 -0.197 0.000 1.286 176 G CA 0.873 45.958 45.100 -0.025 0.000 1.004 176 G HN 0.507 nan 8.290 nan 0.000 0.548 177 Y N 2.459 122.626 120.300 -0.222 0.000 2.571 177 Y HA 0.595 5.143 4.550 -0.003 0.000 0.275 177 Y C 1.782 177.638 175.900 -0.074 0.000 1.179 177 Y CA 0.013 57.950 58.100 -0.271 0.000 1.242 177 Y CB -0.116 38.105 38.460 -0.398 0.000 1.126 177 Y HN 0.742 nan 8.280 nan 0.000 0.524 178 A N 0.188 123.054 122.820 0.076 0.000 2.310 178 A HA 0.157 4.473 4.320 -0.008 0.000 0.260 178 A C 1.510 179.114 177.584 0.033 0.000 1.112 178 A CA 0.527 52.593 52.037 0.048 0.000 0.804 178 A CB 0.207 19.226 19.000 0.032 0.000 1.081 178 A HN 0.276 nan 8.150 nan 0.000 0.499 179 T N -1.346 113.214 114.554 0.011 0.000 3.060 179 T HA 0.136 4.482 4.350 -0.008 0.000 0.249 179 T C 0.765 175.443 174.700 -0.038 0.000 1.079 179 T CA 0.385 62.481 62.100 -0.006 0.000 1.013 179 T CB -0.440 68.425 68.868 -0.005 0.000 0.975 179 T HN 0.790 nan 8.240 nan 0.000 0.518 180 R N 1.135 121.602 120.500 -0.056 0.000 2.546 180 R HA 0.686 5.022 4.340 -0.008 0.000 0.266 180 R C -2.978 173.217 176.300 -0.175 0.000 1.086 180 R CA -1.869 54.164 56.100 -0.111 0.000 1.160 180 R CB -1.033 29.194 30.300 -0.121 0.000 1.138 180 R HN 0.024 nan 8.270 nan 0.000 0.567 181 P HA 0.201 nan 4.420 nan 0.000 0.277 181 P C -0.808 176.220 177.300 -0.454 0.000 1.240 181 P CA -0.473 62.459 63.100 -0.279 0.000 0.798 181 P CB 1.146 32.705 31.700 -0.235 0.000 0.979 182 S N 1.129 116.652 115.700 -0.295 0.000 2.573 182 S HA 0.227 4.692 4.470 -0.008 0.000 0.277 182 S C -0.102 174.331 174.600 -0.278 0.000 1.346 182 S CA 0.110 58.155 58.200 -0.257 0.000 1.034 182 S CB -0.343 62.804 63.200 -0.088 0.000 0.879 182 S HN 0.194 nan 8.310 nan 0.000 0.528 183 F N 1.660 121.629 119.950 0.032 0.000 2.408 183 F HA 0.326 4.848 4.527 -0.008 0.000 0.344 183 F C 1.406 177.222 175.800 0.026 0.000 1.112 183 F CA -0.916 57.101 58.000 0.028 0.000 1.096 183 F CB 0.843 39.864 39.000 0.034 0.000 1.129 183 F HN 0.549 nan 8.300 nan 0.000 0.486 184 T N 1.119 115.813 114.554 0.233 0.000 2.868 184 T HA 0.218 4.564 4.350 -0.008 0.000 0.292 184 T C 1.488 176.255 174.700 0.111 0.000 1.028 184 T CA -0.755 61.422 62.100 0.128 0.000 1.059 184 T CB 0.794 69.716 68.868 0.090 0.000 0.991 184 T HN 0.408 nan 8.240 nan 0.000 0.531 185 I N 2.043 122.656 120.570 0.072 0.000 2.248 185 I HA -0.184 3.982 4.170 -0.008 0.000 0.248 185 I C 2.810 178.956 176.117 0.049 0.000 1.107 185 I CA 2.078 63.410 61.300 0.053 0.000 1.373 185 I CB -1.514 36.507 38.000 0.035 0.000 1.055 185 I HN 0.958 nan 8.210 nan 0.000 0.418 186 S N -0.355 115.373 115.700 0.046 0.000 2.414 186 S HA -0.194 4.271 4.470 -0.008 0.000 0.227 186 S C 1.913 176.540 174.600 0.044 0.000 1.022 186 S CA 0.602 58.825 58.200 0.038 0.000 0.958 186 S CB -0.425 62.792 63.200 0.029 0.000 0.797 186 S HN 0.432 nan 8.310 nan 0.000 0.493 187 Q N 0.687 120.526 119.800 0.066 0.000 2.170 187 Q HA 0.117 4.452 4.340 -0.008 0.000 0.203 187 Q C 1.823 177.833 176.000 0.016 0.000 0.976 187 Q CA 1.487 57.331 55.803 0.068 0.000 0.858 187 Q CB -0.315 28.517 28.738 0.156 0.000 0.907 187 Q HN 0.677 nan 8.270 nan 0.000 0.433 188 I N -0.162 120.426 120.570 0.029 0.000 3.059 188 I HA -0.156 4.010 4.170 -0.008 0.000 0.270 188 I C 2.142 178.273 176.117 0.023 0.000 1.238 188 I CA 0.533 61.837 61.300 0.007 0.000 1.478 188 I CB -0.033 37.982 38.000 0.026 0.000 1.097 188 I HN 0.106 nan 8.210 nan 0.000 0.455 189 K N 1.147 121.567 120.400 0.034 0.000 2.155 189 K HA -0.106 4.210 4.320 -0.008 0.000 0.203 189 K C 1.167 177.793 176.600 0.044 0.000 1.052 189 K CA 0.549 56.858 56.287 0.038 0.000 0.948 189 K CB 0.186 32.705 32.500 0.032 0.000 0.728 189 K HN 0.287 nan 8.250 nan 0.000 0.448 193 A N 1.281 124.167 122.820 0.109 0.000 1.851 193 A HA -0.082 4.234 4.320 -0.008 0.000 0.216 193 A C 2.146 179.823 177.584 0.154 0.000 1.195 193 A CA 2.413 54.511 52.037 0.102 0.000 0.622 193 A CB -1.197 17.849 19.000 0.076 0.000 0.831 193 A HN 0.508 nan 8.150 nan 0.000 0.444 194 F N 0.951 120.913 119.950 0.019 0.000 2.005 194 F HA -0.287 4.235 4.527 -0.008 0.000 0.297 194 F C 2.619 178.447 175.800 0.046 0.000 1.175 194 F CA 2.750 60.773 58.000 0.039 0.000 1.192 194 F CB -0.858 38.231 39.000 0.149 0.000 0.953 194 F HN 0.161 nan 8.300 nan 0.000 0.504 195 V N -1.291 118.730 119.914 0.178 0.000 2.469 195 V HA -0.248 3.867 4.120 -0.008 0.000 0.251 195 V C 2.239 178.311 176.094 -0.036 0.000 1.064 195 V CA 1.940 64.249 62.300 0.014 0.000 1.066 195 V CB -0.979 30.884 31.823 0.068 0.000 0.667 195 V HN 0.292 nan 8.190 nan 0.000 0.461 196 K N 0.360 120.762 120.400 0.003 0.000 2.147 196 K HA -0.153 4.162 4.320 -0.008 0.000 0.205 196 K C 2.118 178.697 176.600 -0.035 0.000 1.049 196 K CA 1.850 58.133 56.287 -0.007 0.000 0.936 196 K CB -0.146 32.366 32.500 0.020 0.000 0.722 196 K HN 0.651 nan 8.250 nan 0.000 0.446 197 E N 1.054 121.219 120.200 -0.059 0.000 2.006 197 E HA -0.081 4.265 4.350 -0.008 0.000 0.192 197 E C 2.003 178.532 176.600 -0.119 0.000 0.993 197 E CA 1.033 57.383 56.400 -0.084 0.000 0.808 197 E CB -0.132 29.510 29.700 -0.098 0.000 0.764 197 E HN 0.133 nan 8.360 nan 0.000 0.449 198 I N -0.075 120.371 120.570 -0.206 0.000 2.044 198 I HA -0.287 3.878 4.170 -0.008 0.000 0.234 198 I C 1.240 177.293 176.117 -0.107 0.000 1.031 198 I CA 1.460 62.648 61.300 -0.187 0.000 1.305 198 I CB -0.415 37.426 38.000 -0.265 0.000 1.026 198 I HN 0.016 nan 8.210 nan 0.000 0.392 199 K N 2.258 122.601 120.400 -0.095 0.000 2.530 199 K HA 0.267 4.582 4.320 -0.008 0.000 0.230 199 K C -2.066 174.507 176.600 -0.045 0.000 1.002 199 K CA -1.963 54.287 56.287 -0.061 0.000 1.014 199 K CB 1.113 33.576 32.500 -0.062 0.000 1.286 199 K HN -0.126 nan 8.250 nan 0.000 0.480 200 P HA -0.071 nan 4.420 nan 0.000 0.230 200 P C -0.230 177.071 177.300 0.001 0.000 1.158 200 P CA 0.838 63.931 63.100 -0.012 0.000 0.769 200 P CB 0.416 32.113 31.700 -0.005 0.000 0.807 201 D N 0.092 120.487 120.400 -0.008 0.000 2.183 201 D HA -0.069 4.566 4.640 -0.008 0.000 0.203 201 D C 0.606 176.895 176.300 -0.019 0.000 0.969 201 D CA 0.464 54.465 54.000 0.001 0.000 0.842 201 D CB -0.710 40.085 40.800 -0.008 0.000 0.957 201 D HN 0.071 nan 8.370 nan 0.000 0.484 202 V N 0.838 120.725 119.914 -0.044 0.000 2.539 202 V HA -0.008 4.107 4.120 -0.008 0.000 0.300 202 V C 0.658 176.696 176.094 -0.092 0.000 1.019 202 V CA -0.980 61.274 62.300 -0.076 0.000 1.160 202 V CB -0.132 31.648 31.823 -0.072 0.000 0.901 202 V HN 0.053 nan 8.190 nan 0.000 0.481 203 V N 4.450 124.258 119.914 -0.177 0.000 2.390 203 V HA 0.348 4.464 4.120 -0.008 0.000 0.260 203 V C 0.371 176.382 176.094 -0.138 0.000 1.043 203 V CA -0.320 61.818 62.300 -0.270 0.000 1.047 203 V CB 0.347 31.817 31.823 -0.588 0.000 1.066 203 V HN 0.745 nan 8.190 nan 0.000 0.481 204 V N 7.716 127.590 119.914 -0.067 0.000 2.397 204 V HA 0.263 4.378 4.120 -0.008 0.000 0.262 204 V C 0.014 176.122 176.094 0.022 0.000 1.047 204 V CA 0.002 62.290 62.300 -0.020 0.000 1.003 204 V CB 0.058 31.877 31.823 -0.007 0.000 1.037 204 V HN 0.844 nan 8.190 nan 0.000 0.480 205 F N 6.384 126.263 119.950 -0.119 0.000 2.420 205 F HA 0.699 5.221 4.527 -0.007 0.000 0.342 205 F C -0.311 175.456 175.800 -0.055 0.000 1.113 205 F CA -0.514 57.434 58.000 -0.087 0.000 1.059 205 F CB 1.403 40.335 39.000 -0.113 0.000 1.128 205 F HN 0.240 nan 8.300 nan 0.000 0.475 206 V N 5.371 124.782 119.914 -0.839 0.000 2.384 206 V HA 0.174 4.289 4.120 -0.008 0.000 0.287 206 V C -0.761 174.784 176.094 -0.915 0.000 1.020 206 V CA -0.822 61.093 62.300 -0.641 0.000 0.850 206 V CB 1.421 33.090 31.823 -0.257 0.000 0.987 206 V HN 0.703 nan 8.190 nan 0.000 0.436 207 D N 3.923 124.036 120.400 -0.479 0.000 2.344 207 D HA 0.043 4.679 4.640 -0.008 0.000 0.253 207 D C 0.600 176.900 176.300 -0.000 0.000 1.255 207 D CA 0.250 54.191 54.000 -0.097 0.000 0.894 207 D CB 0.623 41.607 40.800 0.306 0.000 1.067 207 D HN 0.500 nan 8.370 nan 0.000 0.492 208 N N 2.841 121.532 118.700 -0.014 0.000 2.276 208 N HA 0.026 4.761 4.740 -0.008 0.000 0.212 208 N C -0.764 174.805 175.510 0.097 0.000 1.127 208 N CA -0.396 52.681 53.050 0.045 0.000 0.834 208 N CB -0.185 38.341 38.487 0.065 0.000 1.014 208 N HN 0.310 nan 8.380 nan 0.000 0.491 209 C N 1.231 120.578 119.300 0.078 0.000 2.638 209 C HA 0.024 4.479 4.460 -0.008 0.000 0.410 209 C C 0.384 175.447 174.990 0.121 0.000 1.404 209 C CA 0.311 59.333 59.018 0.007 0.000 1.651 209 C CB -2.078 25.604 27.740 -0.095 0.000 2.495 209 C HN 0.720 nan 8.230 nan 0.000 0.606 210 Y N 0.592 120.955 120.300 0.106 0.000 4.936 210 Y HA -0.234 4.311 4.550 -0.009 0.000 0.266 210 Y C 1.756 177.706 175.900 0.083 0.000 0.909 210 Y CA 1.292 59.448 58.100 0.094 0.000 1.828 210 Y CB -1.840 36.660 38.460 0.067 0.000 1.283 210 Y HN 0.766 nan 8.280 nan 0.000 0.511 211 G N -0.454 108.467 108.800 0.201 0.000 2.719 211 G HA2 0.134 4.089 3.960 -0.008 0.000 0.211 211 G HA3 0.134 4.089 3.960 -0.008 0.000 0.211 211 G C 0.204 175.138 174.900 0.055 0.000 1.140 211 G CA 0.016 45.186 45.100 0.117 0.000 0.790 211 G HN 0.328 nan 8.290 nan 0.000 0.529 212 E N 0.230 120.461 120.200 0.052 0.000 2.491 212 E HA 0.284 4.630 4.350 -0.008 0.000 0.250 212 E C -0.018 176.629 176.600 0.079 0.000 1.061 212 E CA -0.104 56.245 56.400 -0.085 0.000 0.942 212 E CB -0.161 29.570 29.700 0.051 0.000 0.957 212 E HN 0.213 nan 8.360 nan 0.000 0.480 213 F N 0.673 120.583 119.950 -0.067 0.000 2.544 213 F HA -0.278 4.244 4.527 -0.008 0.000 0.389 213 F C 1.002 176.791 175.800 -0.017 0.000 0.588 213 F CA 0.265 58.243 58.000 -0.037 0.000 1.461 213 F CB -1.176 37.815 39.000 -0.014 0.000 1.995 213 F HN 0.570 nan 8.300 nan 0.000 0.282 214 I N 0.130 120.800 120.570 0.167 0.000 3.419 214 I HA 0.027 4.192 4.170 -0.008 0.000 0.286 214 I C 0.976 177.137 176.117 0.075 0.000 1.268 214 I CA 1.409 62.776 61.300 0.111 0.000 1.414 214 I CB -0.070 37.992 38.000 0.104 0.000 1.074 214 I HN 0.153 nan 8.210 nan 0.000 0.457 215 E N 0.243 120.480 120.200 0.061 0.000 2.299 215 E HA 0.182 4.527 4.350 -0.008 0.000 0.260 215 E C -0.063 176.563 176.600 0.044 0.000 0.944 215 E CA -0.539 55.885 56.400 0.040 0.000 0.815 215 E CB 1.239 30.953 29.700 0.024 0.000 1.252 215 E HN 0.084 nan 8.360 nan 0.000 0.418 216 E N 0.351 120.564 120.200 0.021 0.000 2.511 216 E HA -0.052 4.294 4.350 -0.008 0.000 0.196 216 E C -0.317 176.257 176.600 -0.043 0.000 1.066 216 E CA 0.571 56.977 56.400 0.010 0.000 0.871 216 E CB 0.326 30.019 29.700 -0.012 0.000 0.863 216 E HN 0.215 nan 8.360 nan 0.000 0.520 217 Q N 0.079 119.858 119.800 -0.035 0.000 2.377 217 Q HA 0.218 4.554 4.340 -0.008 0.000 0.279 217 Q C -1.109 174.917 176.000 0.044 0.000 1.049 217 Q CA -0.728 55.057 55.803 -0.030 0.000 0.825 217 Q CB 2.212 30.905 28.738 -0.075 0.000 1.401 217 Q HN -0.051 nan 8.270 nan 0.000 0.404 218 E N 1.289 121.603 120.200 0.190 0.000 2.212 218 E HA 0.246 4.591 4.350 -0.008 0.000 0.270 218 E C -1.980 174.613 176.600 -0.012 0.000 0.956 218 E CA -2.128 54.224 56.400 -0.080 0.000 0.825 218 E CB 1.067 30.500 29.700 -0.445 0.000 1.167 218 E HN 0.288 nan 8.360 nan 0.000 0.400 219 P HA -0.110 nan 4.420 nan 0.000 0.220 219 P C 0.916 178.202 177.300 -0.024 0.000 1.144 219 P CA 1.043 64.128 63.100 -0.025 0.000 0.800 219 P CB 0.216 31.885 31.700 -0.052 0.000 0.772 220 C N -2.622 116.635 119.300 -0.072 0.000 2.432 220 C HA -0.092 4.364 4.460 -0.008 0.000 0.282 220 C C 2.405 177.349 174.990 -0.077 0.000 1.388 220 C CA 0.758 59.731 59.018 -0.075 0.000 1.777 220 C CB -2.067 25.619 27.740 -0.090 0.000 1.882 220 C HN 0.366 nan 8.230 nan 0.000 0.520 221 H N -0.321 118.755 119.070 0.010 0.000 2.428 221 H HA -0.060 4.491 4.556 -0.008 0.000 0.296 221 H C 1.972 177.310 175.328 0.017 0.000 1.062 221 H CA 1.782 57.840 56.048 0.016 0.000 1.350 221 H CB 0.200 29.963 29.762 0.001 0.000 1.403 221 H HN 0.464 nan 8.280 nan 0.000 0.533 222 V N -3.644 116.345 119.914 0.125 0.000 3.647 222 V HA 0.467 4.583 4.120 -0.008 0.000 0.279 222 V C 1.414 177.543 176.094 0.059 0.000 1.314 222 V CA 0.635 62.983 62.300 0.080 0.000 1.125 222 V CB 0.328 32.188 31.823 0.061 0.000 0.907 222 V HN 0.505 nan 8.190 nan 0.000 0.434 223 G N -0.244 108.588 108.800 0.052 0.000 2.161 223 G HA2 0.157 4.112 3.960 -0.008 0.000 0.140 223 G HA3 0.157 4.112 3.960 -0.008 0.000 0.140 223 G C 0.201 175.126 174.900 0.042 0.000 1.040 223 G CA -0.154 44.976 45.100 0.050 0.000 0.735 223 G HN 1.264 nan 8.290 nan 0.000 0.496 224 A N 0.526 123.361 122.820 0.025 0.000 2.524 224 A HA 0.477 4.793 4.320 -0.008 0.000 0.250 224 A C 1.192 178.808 177.584 0.053 0.000 1.078 224 A CA 0.800 52.845 52.037 0.012 0.000 0.761 224 A CB 0.257 19.240 19.000 -0.029 0.000 1.012 224 A HN 0.243 nan 8.150 nan 0.000 0.500 225 D N 1.084 121.523 120.400 0.066 0.000 2.348 225 D HA 0.144 4.780 4.640 -0.008 0.000 0.216 225 D C 0.428 176.837 176.300 0.181 0.000 0.970 225 D CA 1.041 55.128 54.000 0.145 0.000 0.889 225 D CB 0.063 40.887 40.800 0.041 0.000 0.912 225 D HN 0.513 nan 8.370 nan 0.000 0.524 229 G N -0.850 107.399 108.800 -0.918 0.000 2.495 229 G HA2 0.674 4.629 3.960 -0.008 0.000 0.294 229 G HA3 0.674 4.629 3.960 -0.008 0.000 0.294 229 G C -0.753 173.935 174.900 -0.353 0.000 1.397 229 G CA 0.454 45.211 45.100 -0.572 0.000 0.790 229 G HN 1.841 nan 8.290 nan 0.000 0.486 230 S N -1.181 114.473 115.700 -0.078 0.000 2.578 230 S HA 0.530 4.996 4.470 -0.008 0.000 0.283 230 S C 1.010 175.706 174.600 0.160 0.000 1.195 230 S CA -0.719 57.490 58.200 0.016 0.000 1.050 230 S CB 1.220 64.402 63.200 -0.031 0.000 1.012 230 S HN 0.506 nan 8.310 nan 0.000 0.511 231 L N 3.899 125.220 121.223 0.163 0.000 2.477 231 L HA 0.303 4.638 4.340 -0.008 0.000 0.220 231 L C 1.510 178.481 176.870 0.168 0.000 1.106 231 L CA 0.423 55.393 54.840 0.217 0.000 0.851 231 L CB -0.041 42.122 42.059 0.173 0.000 0.994 231 L HN 0.815 nan 8.230 nan 0.000 0.462 232 I N -3.472 117.168 120.570 0.116 0.000 3.764 232 I HA 0.103 4.269 4.170 -0.008 0.000 0.312 232 I C 0.686 176.860 176.117 0.094 0.000 1.340 232 I CA 0.069 61.432 61.300 0.105 0.000 1.195 232 I CB -0.212 37.838 38.000 0.084 0.000 1.068 232 I HN 0.081 nan 8.210 nan 0.000 0.421 233 K N 0.465 120.926 120.400 0.102 0.000 3.064 233 K HA 0.400 4.716 4.320 -0.008 0.000 0.289 233 K C 0.765 177.471 176.600 0.177 0.000 0.975 233 K CA -0.487 55.858 56.287 0.096 0.000 1.380 233 K CB -0.006 32.467 32.500 -0.044 0.000 3.395 233 K HN -0.069 nan 8.250 nan 0.000 1.073 234 N N 1.934 120.755 118.700 0.201 0.000 2.018 234 N HA -0.116 4.619 4.740 -0.008 0.000 0.196 234 N C -1.636 174.075 175.510 0.335 0.000 1.043 234 N CA 1.650 54.860 53.050 0.266 0.000 0.856 234 N CB -0.993 37.664 38.487 0.284 0.000 1.042 234 N HN 0.311 nan 8.380 nan 0.000 0.423 235 P HA 0.146 nan 4.420 nan 0.000 0.256 235 P C 0.515 178.066 177.300 0.418 0.000 1.335 235 P CA 0.669 64.063 63.100 0.490 0.000 0.808 235 P CB -0.087 31.871 31.700 0.431 0.000 1.305 236 G N -0.479 108.506 108.800 0.308 0.000 2.833 236 G HA2 0.249 4.204 3.960 -0.008 0.000 0.210 236 G HA3 0.249 4.204 3.960 -0.008 0.000 0.210 236 G C 1.136 176.155 174.900 0.200 0.000 1.139 236 G CA 0.363 45.608 45.100 0.242 0.000 0.771 236 G HN 0.353 nan 8.290 nan 0.000 0.535 237 G N -0.090 108.826 108.800 0.192 0.000 2.249 237 G HA2 0.167 4.122 3.960 -0.008 0.000 0.273 237 G HA3 0.167 4.122 3.960 -0.008 0.000 0.273 237 G C 1.423 176.389 174.900 0.110 0.000 1.036 237 G CA 1.080 46.264 45.100 0.140 0.000 0.824 237 G HN 1.796 nan 8.290 nan 0.000 0.504 238 G N -1.305 107.569 108.800 0.122 0.000 2.257 238 G HA2 -0.407 3.548 3.960 -0.008 0.000 0.267 238 G HA3 -0.407 3.548 3.960 -0.008 0.000 0.267 238 G C 1.338 176.279 174.900 0.068 0.000 0.984 238 G CA 1.181 46.342 45.100 0.102 0.000 0.626 238 G HN 1.114 nan 8.290 nan 0.000 0.540 239 I N 0.819 121.433 120.570 0.072 0.000 2.385 239 I HA 0.091 4.256 4.170 -0.008 0.000 0.244 239 I C 1.914 178.068 176.117 0.063 0.000 1.089 239 I CA 0.862 62.190 61.300 0.045 0.000 1.410 239 I CB -0.378 37.654 38.000 0.053 0.000 1.117 239 I HN 0.259 nan 8.210 nan 0.000 0.429 240 V N 0.222 120.192 119.914 0.094 0.000 2.637 240 V HA 0.107 4.222 4.120 -0.008 0.000 0.296 240 V C 1.109 177.254 176.094 0.084 0.000 1.046 240 V CA -0.432 61.921 62.300 0.089 0.000 1.066 240 V CB 0.837 32.727 31.823 0.112 0.000 0.968 240 V HN 0.226 nan 8.190 nan 0.000 0.483 241 K N 2.254 122.696 120.400 0.069 0.000 2.116 241 K HA 0.155 4.471 4.320 -0.008 0.000 0.203 241 K C 0.802 177.441 176.600 0.066 0.000 1.052 241 K CA 1.328 57.656 56.287 0.068 0.000 0.952 241 K CB 0.171 32.707 32.500 0.059 0.000 0.729 241 K HN 0.886 nan 8.250 nan 0.000 0.446 242 T N -1.511 113.080 114.554 0.061 0.000 2.831 242 T HA 0.472 4.818 4.350 -0.008 0.000 0.333 242 T C -1.241 173.489 174.700 0.050 0.000 1.684 242 T CA 0.159 62.293 62.100 0.057 0.000 1.049 242 T CB 1.609 70.506 68.868 0.048 0.000 1.518 242 T HN 0.493 nan 8.240 nan 0.000 0.491 243 G N 0.068 108.900 108.800 0.052 0.000 2.315 243 G HA2 0.555 4.510 3.960 -0.008 0.000 0.296 243 G HA3 0.555 4.510 3.960 -0.008 0.000 0.296 243 G C -0.273 174.654 174.900 0.045 0.000 1.289 243 G CA 0.013 45.135 45.100 0.037 0.000 0.996 243 G HN 1.910 nan 8.290 nan 0.000 0.487 244 G N -1.760 107.054 108.800 0.023 0.000 2.466 244 G HA2 0.866 4.821 3.960 -0.008 0.000 0.291 244 G HA3 0.866 4.821 3.960 -0.008 0.000 0.291 244 G C -1.197 173.715 174.900 0.020 0.000 1.460 244 G CA 0.466 45.577 45.100 0.019 0.000 0.791 244 G HN 2.133 nan 8.290 nan 0.000 0.505 245 Y N -1.369 118.934 120.300 0.005 0.000 2.605 245 Y HA 0.883 5.429 4.550 -0.006 0.000 0.343 245 Y C -0.836 175.088 175.900 0.040 0.000 1.036 245 Y CA -1.807 56.279 58.100 -0.025 0.000 1.065 245 Y CB 2.010 40.499 38.460 0.048 0.000 1.288 245 Y HN 0.505 nan 8.280 nan 0.000 0.481 246 I N 3.353 124.086 120.570 0.272 0.000 2.599 246 I HA 0.429 4.594 4.170 -0.008 0.000 0.285 246 I C -1.303 174.968 176.117 0.258 0.000 1.168 246 I CA -0.993 60.454 61.300 0.245 0.000 1.060 246 I CB 2.182 40.252 38.000 0.117 0.000 1.249 246 I HN 0.685 nan 8.210 nan 0.000 0.442 247 V N 2.380 122.493 119.914 0.331 0.000 2.555 247 V HA 1.117 5.232 4.120 -0.008 0.000 0.302 247 V C 0.070 176.276 176.094 0.187 0.000 1.038 247 V CA -0.021 62.411 62.300 0.219 0.000 0.887 247 V CB 1.169 33.128 31.823 0.226 0.000 0.991 247 V HN 0.961 nan 8.190 nan 0.000 0.434 248 G N 3.291 112.178 108.800 0.145 0.000 2.393 248 G HA2 0.288 4.244 3.960 -0.008 0.000 0.264 248 G HA3 0.288 4.244 3.960 -0.008 0.000 0.264 248 G C -1.291 173.691 174.900 0.135 0.000 1.221 248 G CA -1.077 44.116 45.100 0.155 0.000 0.912 248 G HN 0.750 nan 8.290 nan 0.000 0.483 249 K N 0.546 121.061 120.400 0.191 0.000 2.298 249 K HA 0.208 4.523 4.320 -0.008 0.000 0.280 249 K C 1.085 177.657 176.600 -0.048 0.000 1.032 249 K CA 0.011 56.331 56.287 0.056 0.000 0.958 249 K CB 2.045 34.550 32.500 0.009 0.000 0.978 249 K HN 0.635 nan 8.250 nan 0.000 0.472 250 E N 2.847 123.003 120.200 -0.073 0.000 2.132 250 E HA -0.348 3.997 4.350 -0.008 0.000 0.218 250 E C 1.822 178.366 176.600 -0.093 0.000 1.058 250 E CA 2.488 58.847 56.400 -0.067 0.000 0.882 250 E CB 0.073 29.732 29.700 -0.068 0.000 0.774 250 E HN 0.660 nan 8.360 nan 0.000 0.467 251 Q N -1.146 118.523 119.800 -0.219 0.000 2.245 251 Q HA -0.148 4.188 4.340 -0.008 0.000 0.201 251 Q C 1.839 177.789 176.000 -0.084 0.000 0.955 251 Q CA 1.204 56.898 55.803 -0.182 0.000 0.870 251 Q CB -0.386 28.199 28.738 -0.255 0.000 0.945 251 Q HN 0.454 nan 8.270 nan 0.000 0.461 252 Y N 1.216 121.540 120.300 0.040 0.000 2.263 252 Y HA -0.052 4.493 4.550 -0.007 0.000 0.292 252 Y C 2.646 178.572 175.900 0.043 0.000 1.130 252 Y CA 0.361 58.486 58.100 0.043 0.000 1.179 252 Y CB -0.734 37.754 38.460 0.048 0.000 0.998 252 Y HN -0.100 nan 8.280 nan 0.000 0.532 253 V N 0.218 120.233 119.914 0.168 0.000 2.295 253 V HA -0.228 3.887 4.120 -0.008 0.000 0.246 253 V C 2.274 178.389 176.094 0.035 0.000 1.049 253 V CA 1.923 64.278 62.300 0.091 0.000 1.024 253 V CB -0.510 31.347 31.823 0.056 0.000 0.648 253 V HN 0.287 nan 8.190 nan 0.000 0.447 254 E N 0.569 120.780 120.200 0.019 0.000 2.130 254 E HA -0.250 4.095 4.350 -0.008 0.000 0.196 254 E C 2.319 178.960 176.600 0.069 0.000 0.998 254 E CA 1.691 58.084 56.400 -0.012 0.000 0.806 254 E CB -0.638 29.085 29.700 0.038 0.000 0.738 254 E HN 0.605 nan 8.360 nan 0.000 0.459 255 A N 0.866 123.777 122.820 0.152 0.000 1.855 255 A HA -0.185 4.131 4.320 -0.008 0.000 0.215 255 A C 2.671 180.348 177.584 0.155 0.000 1.191 255 A CA 1.501 53.663 52.037 0.207 0.000 0.613 255 A CB -1.005 18.103 19.000 0.180 0.000 0.829 255 A HN 0.376 nan 8.150 nan 0.000 0.442 256 C N -0.731 118.629 119.300 0.099 0.000 2.413 256 C HA -0.014 4.442 4.460 -0.008 0.000 0.277 256 C C 3.256 178.257 174.990 0.018 0.000 1.265 256 C CA 0.801 59.855 59.018 0.060 0.000 1.752 256 C CB -1.476 26.294 27.740 0.051 0.000 1.998 256 C HN 0.688 nan 8.230 nan 0.000 0.489 257 A N -1.086 121.708 122.820 -0.044 0.000 2.019 257 A HA -0.142 4.173 4.320 -0.008 0.000 0.219 257 A C 1.765 179.262 177.584 -0.145 0.000 1.164 257 A CA 1.423 53.372 52.037 -0.146 0.000 0.644 257 A CB -0.668 18.171 19.000 -0.268 0.000 0.805 257 A HN 0.654 nan 8.150 nan 0.000 0.449 258 Y N -1.162 119.146 120.300 0.012 0.000 2.475 258 Y HA 0.063 4.608 4.550 -0.008 0.000 0.289 258 Y C 2.332 178.239 175.900 0.011 0.000 1.121 258 Y CA 1.202 59.310 58.100 0.013 0.000 1.257 258 Y CB -0.034 38.435 38.460 0.014 0.000 1.026 258 Y HN 0.275 nan 8.280 nan 0.000 0.555 259 R N 0.217 120.807 120.500 0.151 0.000 2.240 259 R HA -0.001 4.334 4.340 -0.008 0.000 0.203 259 R C 1.665 177.996 176.300 0.052 0.000 1.011 259 R CA 0.654 56.806 56.100 0.087 0.000 1.007 259 R CB -0.590 29.756 30.300 0.078 0.000 0.911 259 R HN 0.354 nan 8.270 nan 0.000 0.468 260 L N -0.562 120.681 121.223 0.034 0.000 2.253 260 L HA 0.161 4.496 4.340 -0.008 0.000 0.205 260 L C 1.469 178.352 176.870 0.022 0.000 1.078 260 L CA 1.823 56.667 54.840 0.008 0.000 0.805 260 L CB -0.226 41.807 42.059 -0.043 0.000 0.963 260 L HN 0.358 nan 8.230 nan 0.000 0.459 261 T N -4.226 110.345 114.554 0.028 0.000 3.507 261 T HA 0.388 4.733 4.350 -0.008 0.000 0.197 261 T C 0.501 175.250 174.700 0.081 0.000 0.847 261 T CA 0.366 62.494 62.100 0.045 0.000 1.531 261 T CB -0.069 68.820 68.868 0.034 0.000 1.834 261 T HN 0.166 nan 8.240 nan 0.000 0.433 262 S N 0.992 116.773 115.700 0.134 0.000 2.558 262 S HA 0.528 4.993 4.470 -0.008 0.000 0.277 262 S C -3.192 171.552 174.600 0.241 0.000 1.143 262 S CA -1.130 57.157 58.200 0.144 0.000 0.865 262 S CB 1.400 64.656 63.200 0.093 0.000 1.102 262 S HN 0.254 nan 8.310 nan 0.000 0.454 263 P HA 0.270 nan 4.420 nan 0.000 0.258 263 P C 0.880 178.173 177.300 -0.013 0.000 1.187 263 P CA 1.655 64.712 63.100 -0.071 0.000 0.767 263 P CB 0.140 31.775 31.700 -0.109 0.000 0.770 264 G N 3.131 111.931 108.800 0.001 0.000 2.784 264 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.204 264 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.204 264 G C 1.021 176.046 174.900 0.208 0.000 1.300 264 G CA 0.177 45.325 45.100 0.079 0.000 0.863 264 G HN 0.427 nan 8.290 nan 0.000 0.541 265 I N 1.721 122.411 120.570 0.200 0.000 2.036 265 I HA 0.237 4.403 4.170 -0.008 0.000 0.231 265 I C 2.408 178.635 176.117 0.183 0.000 1.044 265 I CA 2.563 63.970 61.300 0.177 0.000 1.315 265 I CB -1.107 36.982 38.000 0.148 0.000 1.051 265 I HN 1.547 nan 8.210 nan 0.000 0.391 266 G N 0.005 108.879 108.800 0.124 0.000 2.503 266 G HA2 -0.187 3.768 3.960 -0.008 0.000 0.235 266 G HA3 -0.187 3.768 3.960 -0.008 0.000 0.235 266 G C 0.316 175.062 174.900 -0.257 0.000 1.179 266 G CA 0.165 45.013 45.100 -0.420 0.000 0.944 266 G HN 0.789 nan 8.290 nan 0.000 0.580 267 A N -0.213 122.440 122.820 -0.278 0.000 2.545 267 A HA 0.546 4.861 4.320 -0.008 0.000 0.277 267 A C 1.384 178.922 177.584 -0.077 0.000 1.301 267 A CA 1.235 53.174 52.037 -0.164 0.000 0.935 267 A CB -0.105 18.785 19.000 -0.184 0.000 1.093 267 A HN 0.514 nan 8.150 nan 0.000 0.519 268 E N 0.157 120.351 120.200 -0.010 0.000 2.479 268 E HA 0.285 4.630 4.350 -0.008 0.000 0.193 268 E C 0.683 177.383 176.600 0.167 0.000 1.049 268 E CA 0.714 57.171 56.400 0.095 0.000 0.870 268 E CB -0.008 29.769 29.700 0.128 0.000 0.944 268 E HN 0.546 nan 8.360 nan 0.000 0.492 269 A N 0.329 123.175 122.820 0.044 0.000 2.350 269 A HA 0.773 5.089 4.320 -0.008 0.000 0.318 269 A C 0.161 177.668 177.584 -0.128 0.000 1.132 269 A CA -0.206 51.757 52.037 -0.124 0.000 0.811 269 A CB 1.466 20.426 19.000 -0.066 0.000 1.313 269 A HN 0.145 nan 8.150 nan 0.000 0.454 270 G N -1.001 107.695 108.800 -0.173 0.000 3.444 270 G HA2 0.503 4.458 3.960 -0.008 0.000 0.685 270 G HA3 0.503 4.458 3.960 -0.008 0.000 0.685 270 G C -0.160 174.666 174.900 -0.124 0.000 1.145 270 G CA -0.102 44.928 45.100 -0.117 0.000 0.973 270 G HN 2.116 nan 8.290 nan 0.000 0.525 271 A N 2.098 124.845 122.820 -0.122 0.000 2.425 271 A HA 0.760 5.076 4.320 -0.008 0.000 0.249 271 A C 1.650 179.165 177.584 -0.115 0.000 1.084 271 A CA 0.890 52.852 52.037 -0.125 0.000 0.781 271 A CB 0.454 19.371 19.000 -0.139 0.000 1.019 271 A HN 2.229 nan 8.150 nan 0.000 0.490 272 S N 2.788 118.420 115.700 -0.112 0.000 2.348 272 S HA 0.130 4.596 4.470 -0.008 0.000 0.219 272 S C 1.120 175.631 174.600 -0.148 0.000 1.033 272 S CA 0.741 58.882 58.200 -0.098 0.000 0.974 272 S CB -1.204 61.961 63.200 -0.059 0.000 0.868 272 S HN 1.006 nan 8.310 nan 0.000 0.459 273 L N -1.053 120.027 121.223 -0.237 0.000 7.010 273 L HA -0.298 4.037 4.340 -0.008 0.000 0.053 273 L C 0.446 177.113 176.870 -0.339 0.000 1.604 273 L CA 1.479 56.019 54.840 -0.500 0.000 1.640 273 L CB -1.179 40.557 42.059 -0.539 0.000 2.749 273 L HN 0.387 nan 8.230 nan 0.000 1.088 274 Y N -0.179 120.126 120.300 0.008 0.000 2.547 274 Y HA 0.165 4.710 4.550 -0.008 0.000 0.325 274 Y C 1.789 177.691 175.900 0.004 0.000 1.165 274 Y CA 0.577 58.685 58.100 0.013 0.000 1.300 274 Y CB 0.008 38.474 38.460 0.010 0.000 1.126 274 Y HN 0.294 nan 8.280 nan 0.000 0.513 275 S N -0.169 115.575 115.700 0.074 0.000 2.356 275 S HA -0.060 4.405 4.470 -0.008 0.000 0.219 275 S C 2.051 176.670 174.600 0.030 0.000 1.036 275 S CA 0.417 58.643 58.200 0.043 0.000 0.965 275 S CB -0.270 62.933 63.200 0.004 0.000 0.864 275 S HN 0.459 nan 8.310 nan 0.000 0.471 276 L N 1.744 123.001 121.223 0.056 0.000 2.012 276 L HA -0.373 3.962 4.340 -0.008 0.000 0.236 276 L C 2.762 179.624 176.870 -0.014 0.000 1.099 276 L CA 2.277 57.189 54.840 0.119 0.000 0.821 276 L CB -1.014 41.217 42.059 0.287 0.000 0.918 276 L HN 0.416 nan 8.230 nan 0.000 0.445 277 Q N 0.380 119.989 119.800 -0.320 0.000 2.197 277 Q HA -0.230 4.105 4.340 -0.008 0.000 0.211 277 Q C 0.985 176.762 176.000 -0.372 0.000 0.993 277 Q CA 1.931 57.176 55.803 -0.930 0.000 0.883 277 Q CB -0.087 28.240 28.738 -0.685 0.000 0.916 277 Q HN 0.686 nan 8.270 nan 0.000 0.418 281 Q N 1.167 121.230 119.800 0.437 0.000 2.061 281 Q HA -0.112 4.224 4.340 -0.008 0.000 0.204 281 Q C 2.187 178.369 176.000 0.302 0.000 0.984 281 Q CA 2.366 58.347 55.803 0.296 0.000 0.846 281 Q CB -0.549 28.266 28.738 0.127 0.000 0.902 281 Q HN 0.607 nan 8.270 nan 0.000 0.421 282 G N 0.485 109.439 108.800 0.256 0.000 2.529 282 G HA2 -0.335 3.621 3.960 -0.008 0.000 0.219 282 G HA3 -0.335 3.621 3.960 -0.008 0.000 0.219 282 G C 1.154 176.246 174.900 0.320 0.000 1.177 282 G CA 0.947 46.191 45.100 0.240 0.000 0.773 282 G HN 0.457 nan 8.290 nan 0.000 0.573 283 F N 0.902 120.999 119.950 0.246 0.000 2.043 283 F HA -0.074 4.449 4.527 -0.008 0.000 0.297 283 F C 2.268 178.181 175.800 0.188 0.000 1.121 283 F CA 1.423 59.569 58.000 0.244 0.000 1.199 283 F CB -0.887 38.297 39.000 0.306 0.000 0.968 283 F HN 0.153 nan 8.300 nan 0.000 0.478 284 F N 0.368 120.363 119.950 0.074 0.000 2.192 284 F HA -0.242 4.280 4.527 -0.008 0.000 0.301 284 F C 1.889 177.537 175.800 -0.254 0.000 1.079 284 F CA 1.651 59.508 58.000 -0.239 0.000 1.303 284 F CB -0.371 38.466 39.000 -0.272 0.000 1.024 284 F HN 0.004 nan 8.300 nan 0.000 0.494 285 L N -1.110 120.062 121.223 -0.084 0.000 2.375 285 L HA 0.065 4.400 4.340 -0.008 0.000 0.215 285 L C 2.662 179.419 176.870 -0.188 0.000 1.108 285 L CA 0.589 55.343 54.840 -0.142 0.000 0.830 285 L CB -0.972 41.090 42.059 0.005 0.000 0.959 285 L HN 0.179 nan 8.230 nan 0.000 0.457 286 A N 1.578 124.281 122.820 -0.194 0.000 1.869 286 A HA -0.200 4.115 4.320 -0.008 0.000 0.218 286 A C -0.138 177.283 177.584 -0.272 0.000 1.203 286 A CA 2.072 54.039 52.037 -0.117 0.000 0.638 286 A CB -1.932 17.114 19.000 0.076 0.000 0.831 286 A HN 0.251 nan 8.150 nan 0.000 0.450 287 P HA -0.219 nan 4.420 nan 0.000 0.216 287 P C 1.547 178.690 177.300 -0.263 0.000 1.154 287 P CA 1.723 64.439 63.100 -0.640 0.000 0.865 287 P CB -0.275 30.911 31.700 -0.857 0.000 0.789 288 H N -0.232 118.657 119.070 -0.302 0.000 2.256 288 H HA -0.066 4.485 4.556 -0.008 0.000 0.301 288 H C 1.895 177.167 175.328 -0.093 0.000 1.062 288 H CA 1.534 57.474 56.048 -0.180 0.000 1.283 288 H CB -0.682 28.972 29.762 -0.179 0.000 1.379 288 H HN -0.211 nan 8.280 nan 0.000 0.493 289 V N 1.877 121.900 119.914 0.181 0.000 2.226 289 V HA -0.401 3.715 4.120 -0.008 0.000 0.254 289 V C 3.095 179.237 176.094 0.081 0.000 1.065 289 V CA 2.503 64.889 62.300 0.143 0.000 1.039 289 V CB -1.541 30.352 31.823 0.116 0.000 0.653 289 V HN 0.665 nan 8.190 nan 0.000 0.450 290 A N 0.407 123.268 122.820 0.069 0.000 1.881 290 A HA -0.284 4.031 4.320 -0.008 0.000 0.219 290 A C 2.453 180.063 177.584 0.043 0.000 1.215 290 A CA 2.783 54.875 52.037 0.091 0.000 0.648 290 A CB -1.619 17.457 19.000 0.126 0.000 0.832 290 A HN 0.678 nan 8.150 nan 0.000 0.455 291 G N -1.490 107.289 108.800 -0.035 0.000 2.475 291 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.220 291 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.220 291 G C 1.530 176.383 174.900 -0.077 0.000 1.125 291 G CA 1.158 46.208 45.100 -0.084 0.000 0.755 291 G HN 0.561 nan 8.290 nan 0.000 0.565 292 Q N 0.661 120.421 119.800 -0.067 0.000 1.993 292 Q HA -0.077 4.258 4.340 -0.008 0.000 0.202 292 Q C 3.053 179.101 176.000 0.080 0.000 0.984 292 Q CA 1.553 57.361 55.803 0.008 0.000 0.837 292 Q CB -1.019 27.758 28.738 0.065 0.000 0.902 292 Q HN 0.435 nan 8.270 nan 0.000 0.423 293 A N 1.037 123.906 122.820 0.082 0.000 1.986 293 A HA -0.186 4.129 4.320 -0.008 0.000 0.220 293 A C 2.140 179.780 177.584 0.093 0.000 1.171 293 A CA 1.494 53.584 52.037 0.089 0.000 0.640 293 A CB -0.623 18.444 19.000 0.111 0.000 0.811 293 A HN 0.326 nan 8.150 nan 0.000 0.451 294 L N -0.327 120.946 121.223 0.083 0.000 2.005 294 L HA -0.080 4.255 4.340 -0.008 0.000 0.207 294 L C 2.191 179.135 176.870 0.123 0.000 1.072 294 L CA 2.308 57.200 54.840 0.088 0.000 0.744 294 L CB -0.539 41.556 42.059 0.059 0.000 0.895 294 L HN 0.300 nan 8.230 nan 0.000 0.433 295 K N -0.428 120.020 120.400 0.079 0.000 2.152 295 K HA -0.103 4.212 4.320 -0.008 0.000 0.206 295 K C 1.945 178.814 176.600 0.447 0.000 1.048 295 K CA 1.150 57.473 56.287 0.060 0.000 0.933 295 K CB -0.607 31.638 32.500 -0.424 0.000 0.721 295 K HN 0.607 nan 8.250 nan 0.000 0.447 296 G N 1.255 110.243 108.800 0.315 0.000 2.404 296 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.214 296 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.214 296 G C 1.650 176.659 174.900 0.182 0.000 1.189 296 G CA 0.817 45.968 45.100 0.084 0.000 0.789 296 G HN 0.324 nan 8.290 nan 0.000 0.533 297 A N 1.283 124.194 122.820 0.152 0.000 1.896 297 A HA -0.181 4.134 4.320 -0.008 0.000 0.220 297 A C 2.391 180.100 177.584 0.208 0.000 1.206 297 A CA 1.783 53.908 52.037 0.147 0.000 0.647 297 A CB -0.641 18.421 19.000 0.103 0.000 0.828 297 A HN 0.382 nan 8.150 nan 0.000 0.455 298 I N -2.192 118.544 120.570 0.277 0.000 2.145 298 I HA -0.318 3.847 4.170 -0.008 0.000 0.244 298 I C 2.419 178.730 176.117 0.323 0.000 1.075 298 I CA 2.284 63.795 61.300 0.352 0.000 1.332 298 I CB -0.445 37.855 38.000 0.499 0.000 1.033 298 I HN 0.513 nan 8.210 nan 0.000 0.410 299 F N 1.627 121.726 119.950 0.248 0.000 2.084 299 F HA -0.219 4.303 4.527 -0.008 0.000 0.296 299 F C 2.660 178.533 175.800 0.122 0.000 1.111 299 F CA 2.038 60.123 58.000 0.141 0.000 1.224 299 F CB -0.515 38.543 39.000 0.096 0.000 0.991 299 F HN -0.092 nan 8.300 nan 0.000 0.471 300 T N 0.782 115.553 114.554 0.362 0.000 2.848 300 T HA -0.231 4.114 4.350 -0.008 0.000 0.269 300 T C 1.848 176.628 174.700 0.133 0.000 1.081 300 T CA 1.010 63.281 62.100 0.286 0.000 1.125 300 T CB -0.700 68.305 68.868 0.229 0.000 0.848 300 T HN 0.415 nan 8.240 nan 0.000 0.503 301 A N 1.586 124.464 122.820 0.095 0.000 1.838 301 A HA 0.443 4.758 4.320 -0.008 0.000 0.215 301 A C 2.666 180.261 177.584 0.019 0.000 1.273 301 A CA 1.134 53.210 52.037 0.065 0.000 0.602 301 A CB -1.415 17.679 19.000 0.156 0.000 0.934 301 A HN 0.431 nan 8.150 nan 0.000 0.461 302 A N -1.591 121.216 122.820 -0.021 0.000 2.042 302 A HA -0.147 4.168 4.320 -0.008 0.000 0.222 302 A C 2.042 179.510 177.584 -0.192 0.000 1.167 302 A CA 1.794 53.708 52.037 -0.206 0.000 0.649 302 A CB -0.740 17.826 19.000 -0.724 0.000 0.809 302 A HN 0.680 nan 8.150 nan 0.000 0.457 303 F N -0.369 119.333 119.950 -0.414 0.000 2.118 303 F HA -0.012 4.511 4.527 -0.008 0.000 0.293 303 F C 1.851 177.547 175.800 -0.174 0.000 1.102 303 F CA 0.882 58.648 58.000 -0.390 0.000 1.247 303 F CB 0.086 38.731 39.000 -0.592 0.000 1.017 303 F HN 0.065 nan 8.300 nan 0.000 0.475 304 L N 0.560 121.697 121.223 -0.144 0.000 2.376 304 L HA -0.136 4.199 4.340 -0.008 0.000 0.219 304 L C 2.076 178.812 176.870 -0.224 0.000 1.133 304 L CA 1.438 56.145 54.840 -0.221 0.000 0.816 304 L CB -1.253 40.698 42.059 -0.179 0.000 0.933 304 L HN 0.373 nan 8.230 nan 0.000 0.449 305 E N 0.221 120.321 120.200 -0.166 0.000 2.076 305 E HA -0.220 4.125 4.350 -0.008 0.000 0.190 305 E C 1.895 178.416 176.600 -0.132 0.000 0.979 305 E CA 0.692 57.017 56.400 -0.125 0.000 0.807 305 E CB 0.293 29.966 29.700 -0.045 0.000 0.761 305 E HN 0.048 nan 8.360 nan 0.000 0.454 306 K N 0.174 120.478 120.400 -0.161 0.000 2.280 306 K HA -0.064 4.251 4.320 -0.008 0.000 0.202 306 K C 1.652 178.150 176.600 -0.170 0.000 1.047 306 K CA 0.782 56.978 56.287 -0.152 0.000 0.942 306 K CB 0.042 32.445 32.500 -0.161 0.000 0.739 306 K HN 0.188 nan 8.250 nan 0.000 0.457 307 L N -1.426 119.662 121.223 -0.225 0.000 2.529 307 L HA 0.237 4.572 4.340 -0.008 0.000 0.223 307 L C 0.891 177.685 176.870 -0.126 0.000 1.113 307 L CA 0.052 54.778 54.840 -0.190 0.000 0.861 307 L CB 0.004 41.916 42.059 -0.245 0.000 1.012 307 L HN 0.294 nan 8.230 nan 0.000 0.461 311 T N -1.864 112.600 114.554 -0.150 0.000 2.944 311 T HA 0.855 5.200 4.350 -0.008 0.000 0.284 311 T C -0.411 174.194 174.700 -0.157 0.000 1.010 311 T CA -0.692 61.311 62.100 -0.162 0.000 1.025 311 T CB 1.755 70.569 68.868 -0.089 0.000 1.079 311 T HN 0.236 nan 8.240 nan 0.000 0.516 312 S N 2.178 117.764 115.700 -0.190 0.000 2.653 312 S HA 0.496 4.962 4.470 -0.008 0.000 0.268 312 S C -2.977 171.502 174.600 -0.201 0.000 1.153 312 S CA -0.942 57.145 58.200 -0.189 0.000 1.036 312 S CB 1.003 64.073 63.200 -0.218 0.000 1.103 312 S HN 0.562 nan 8.310 nan 0.000 0.466 313 P HA 0.326 nan 4.420 nan 0.000 0.272 313 P C -0.561 176.686 177.300 -0.088 0.000 1.230 313 P CA -0.293 62.741 63.100 -0.110 0.000 0.788 313 P CB 0.435 32.083 31.700 -0.087 0.000 0.949 314 A N 2.723 125.480 122.820 -0.105 0.000 2.492 314 A HA 0.002 4.318 4.320 -0.008 0.000 0.236 314 A C 1.430 178.965 177.584 -0.081 0.000 1.078 314 A CA -0.300 51.674 52.037 -0.103 0.000 0.773 314 A CB -0.483 18.401 19.000 -0.193 0.000 1.023 314 A HN 0.885 nan 8.150 nan 0.000 0.504 315 W N 1.937 123.207 121.300 -0.049 0.000 2.402 315 W HA -0.138 4.517 4.660 -0.008 0.000 0.286 315 W C 0.708 177.219 176.519 -0.013 0.000 1.221 315 W CA 1.233 58.563 57.345 -0.025 0.000 1.257 315 W CB -0.642 28.795 29.460 -0.038 0.000 1.120 315 W HN 0.810 nan 8.180 nan 0.000 0.551 316 N N 1.389 119.420 118.700 -1.114 0.000 2.268 316 N HA 0.174 4.909 4.740 -0.008 0.000 0.204 316 N C 0.059 175.268 175.510 -0.501 0.000 1.124 316 N CA 0.304 52.689 53.050 -1.109 0.000 0.838 316 N CB -0.505 36.861 38.487 -1.868 0.000 0.994 316 N HN 0.057 nan 8.380 nan 0.000 0.489 317 A N 1.539 124.163 122.820 -0.328 0.000 2.320 317 A HA 0.506 4.821 4.320 -0.008 0.000 0.287 317 A C -2.308 175.211 177.584 -0.110 0.000 1.181 317 A CA -1.303 50.617 52.037 -0.195 0.000 0.831 317 A CB 0.005 18.908 19.000 -0.163 0.000 1.102 317 A HN 0.063 nan 8.150 nan 0.000 0.513 318 P HA 0.081 nan 4.420 nan 0.000 0.260 318 P C -0.467 176.818 177.300 -0.025 0.000 1.185 318 P CA 0.683 63.760 63.100 -0.039 0.000 0.763 318 P CB 0.244 31.925 31.700 -0.032 0.000 0.776 319 R N 1.646 122.145 120.500 -0.003 0.000 2.514 319 R HA 0.425 4.761 4.340 -0.008 0.000 0.301 319 R C 0.946 177.259 176.300 0.022 0.000 0.962 319 R CA -0.533 55.569 56.100 0.004 0.000 0.882 319 R CB 1.232 31.542 30.300 0.017 0.000 1.143 319 R HN 0.288 nan 8.270 nan 0.000 0.452 320 T N 0.117 114.685 114.554 0.024 0.000 3.054 320 T HA 0.069 4.414 4.350 -0.008 0.000 0.255 320 T C -0.532 174.203 174.700 0.060 0.000 1.035 320 T CA 0.208 62.334 62.100 0.044 0.000 0.941 320 T CB -0.008 68.893 68.868 0.055 0.000 1.026 320 T HN 0.807 nan 8.240 nan 0.000 0.533 321 D N -0.498 119.934 120.400 0.054 0.000 2.970 321 D HA 0.193 4.829 4.640 -0.008 0.000 0.344 321 D C -0.256 176.079 176.300 0.058 0.000 1.365 321 D CA -0.726 53.324 54.000 0.083 0.000 0.910 321 D CB -0.003 40.859 40.800 0.103 0.000 1.445 321 D HN 0.103 nan 8.370 nan 0.000 0.532 322 L N 0.095 121.355 121.223 0.063 0.000 3.017 322 L HA 0.359 4.695 4.340 -0.008 0.000 0.255 322 L C -0.222 176.599 176.870 -0.082 0.000 1.247 322 L CA -0.431 54.433 54.840 0.041 0.000 1.038 322 L CB -0.061 42.080 42.059 0.136 0.000 1.380 322 L HN 0.231 nan 8.230 nan 0.000 0.548 323 I N 1.015 121.487 120.570 -0.162 0.000 2.428 323 I HA 0.342 4.507 4.170 -0.008 0.000 0.289 323 I C -0.049 176.006 176.117 -0.103 0.000 1.019 323 I CA 0.124 61.303 61.300 -0.202 0.000 1.351 323 I CB 1.379 39.232 38.000 -0.245 0.000 1.412 323 I HN 0.209 nan 8.210 nan 0.000 0.513 324 Q N 4.817 124.561 119.800 -0.093 0.000 2.391 324 Q HA 0.588 4.923 4.340 -0.008 0.000 0.279 324 Q C -1.377 174.413 176.000 -0.350 0.000 1.028 324 Q CA -0.573 55.135 55.803 -0.158 0.000 0.836 324 Q CB 2.265 30.965 28.738 -0.063 0.000 1.414 324 Q HN 0.823 nan 8.270 nan 0.000 0.397 325 S N 1.020 116.430 115.700 -0.484 0.000 2.651 325 S HA 0.963 5.428 4.470 -0.008 0.000 0.279 325 S C -0.934 173.399 174.600 -0.445 0.000 1.148 325 S CA -0.043 57.749 58.200 -0.680 0.000 0.837 325 S CB 1.294 63.737 63.200 -1.263 0.000 1.138 325 S HN 1.436 nan 8.310 nan 0.000 0.478 326 V N -1.500 118.135 119.914 -0.465 0.000 3.087 326 V HA 0.667 4.783 4.120 -0.008 0.000 0.306 326 V C -1.554 174.171 176.094 -0.616 0.000 1.187 326 V CA -0.952 61.019 62.300 -0.550 0.000 0.999 326 V CB 1.552 32.938 31.823 -0.730 0.000 1.049 326 V HN 0.994 nan 8.190 nan 0.000 0.431 327 Q N 1.843 121.315 119.800 -0.547 0.000 2.400 327 Q HA 0.520 4.856 4.340 -0.008 0.000 0.255 327 Q C -0.644 175.122 176.000 -0.391 0.000 1.008 327 Q CA -0.425 55.166 55.803 -0.353 0.000 0.841 327 Q CB 1.638 30.263 28.738 -0.189 0.000 1.220 327 Q HN 0.809 nan 8.270 nan 0.000 0.474 328 F N 0.882 120.801 119.950 -0.051 0.000 2.780 328 F HA -0.024 4.498 4.527 -0.008 0.000 0.299 328 F C 0.638 176.440 175.800 0.004 0.000 1.146 328 F CA 0.145 58.113 58.000 -0.053 0.000 1.428 328 F CB 0.343 39.307 39.000 -0.059 0.000 1.115 328 F HN 0.586 nan 8.300 nan 0.000 0.583 329 D N 0.485 121.002 120.400 0.196 0.000 3.039 329 D HA -0.245 4.391 4.640 -0.008 0.000 0.222 329 D C -0.352 176.078 176.300 0.218 0.000 1.179 329 D CA 1.617 55.731 54.000 0.190 0.000 0.880 329 D CB -0.908 39.939 40.800 0.079 0.000 1.115 329 D HN 0.449 nan 8.370 nan 0.000 0.416 330 D N -1.268 119.224 120.400 0.154 0.000 2.745 330 D HA 0.154 4.790 4.640 -0.008 0.000 0.221 330 D C 0.509 176.430 176.300 -0.631 0.000 1.237 330 D CA -0.615 53.243 54.000 -0.235 0.000 0.781 330 D CB 1.290 42.033 40.800 -0.094 0.000 1.575 330 D HN -0.127 nan 8.370 nan 0.000 0.482 331 K N 1.718 121.459 120.400 -1.098 0.000 1.973 331 K HA -0.123 4.192 4.320 -0.008 0.000 0.210 331 K C 0.763 177.170 176.600 -0.321 0.000 1.045 331 K CA 1.410 57.226 56.287 -0.785 0.000 0.937 331 K CB -0.086 32.060 32.500 -0.589 0.000 0.721 331 K HN 0.439 nan 8.250 nan 0.000 0.438 332 D N 0.793 121.051 120.400 -0.237 0.000 2.116 332 D HA -0.189 4.446 4.640 -0.008 0.000 0.193 332 D C 1.283 177.504 176.300 -0.131 0.000 0.998 332 D CA 0.909 54.824 54.000 -0.141 0.000 0.836 332 D CB -0.248 40.489 40.800 -0.104 0.000 0.951 332 D HN 0.276 nan 8.370 nan 0.000 0.449 336 A N 0.992 123.766 122.820 -0.078 0.000 1.948 336 A HA -0.259 4.057 4.320 -0.008 0.000 0.220 336 A C 1.989 179.574 177.584 0.000 0.000 1.177 336 A CA 2.225 54.239 52.037 -0.037 0.000 0.636 336 A CB -0.809 18.170 19.000 -0.034 0.000 0.815 336 A HN 0.524 nan 8.150 nan 0.000 0.449 337 F N 0.197 120.020 119.950 -0.213 0.000 2.128 337 F HA -0.168 4.354 4.527 -0.009 0.000 0.295 337 F C 2.492 178.254 175.800 -0.063 0.000 1.100 337 F CA 1.540 59.450 58.000 -0.150 0.000 1.260 337 F CB -0.584 38.221 39.000 -0.325 0.000 1.009 337 F HN 0.301 nan 8.300 nan 0.000 0.476 338 C N 0.668 120.080 119.300 0.188 0.000 2.413 338 C HA -0.214 4.241 4.460 -0.008 0.000 0.276 338 C C 2.692 177.733 174.990 0.085 0.000 1.248 338 C CA 1.372 60.495 59.018 0.174 0.000 1.742 338 C CB -1.396 26.430 27.740 0.143 0.000 2.017 338 C HN 0.557 nan 8.230 nan 0.000 0.481 339 Q N 0.941 120.779 119.800 0.063 0.000 2.084 339 Q HA -0.120 4.215 4.340 -0.008 0.000 0.202 339 Q C 2.434 178.479 176.000 0.075 0.000 0.978 339 Q CA 1.765 57.613 55.803 0.075 0.000 0.844 339 Q CB -0.393 28.378 28.738 0.055 0.000 0.898 339 Q HN 0.734 nan 8.270 nan 0.000 0.426 340 A N 0.557 123.383 122.820 0.010 0.000 2.125 340 A HA -0.119 4.196 4.320 -0.008 0.000 0.219 340 A C 1.848 179.399 177.584 -0.055 0.000 1.156 340 A CA 0.891 52.936 52.037 0.013 0.000 0.671 340 A CB -0.242 18.704 19.000 -0.090 0.000 0.794 340 A HN 0.256 nan 8.150 nan 0.000 0.459 341 I N -1.073 119.436 120.570 -0.102 0.000 2.867 341 I HA -0.091 4.074 4.170 -0.008 0.000 0.265 341 I C 2.475 178.608 176.117 0.027 0.000 1.162 341 I CA 1.348 62.596 61.300 -0.086 0.000 1.471 341 I CB -0.993 36.966 38.000 -0.069 0.000 1.123 341 I HN 0.497 nan 8.210 nan 0.000 0.440 342 Q N 1.229 121.077 119.800 0.079 0.000 2.124 342 Q HA -0.259 4.076 4.340 -0.008 0.000 0.202 342 Q C 2.161 178.255 176.000 0.156 0.000 0.977 342 Q CA 1.829 57.702 55.803 0.118 0.000 0.850 342 Q CB -0.593 28.226 28.738 0.135 0.000 0.901 342 Q HN 0.581 nan 8.270 nan 0.000 0.429 343 Y N -1.003 119.318 120.300 0.035 0.000 2.546 343 Y HA 0.313 4.858 4.550 -0.008 0.000 0.287 343 Y C 0.927 176.849 175.900 0.037 0.000 1.158 343 Y CA 0.425 58.550 58.100 0.042 0.000 1.307 343 Y CB 0.188 38.662 38.460 0.024 0.000 1.036 343 Y HN 0.209 nan 8.280 nan 0.000 0.532 344 A N -0.113 122.634 122.820 -0.121 0.000 2.545 344 A HA 0.367 4.682 4.320 -0.008 0.000 0.277 344 A C 0.134 177.738 177.584 0.035 0.000 1.301 344 A CA -0.223 51.721 52.037 -0.154 0.000 0.935 344 A CB -0.328 18.608 19.000 -0.106 0.000 1.093 344 A HN 0.218 nan 8.150 nan 0.000 0.519 345 S N 1.340 117.064 115.700 0.040 0.000 2.525 345 S HA 0.442 4.907 4.470 -0.008 0.000 0.290 345 S C -1.713 172.871 174.600 -0.028 0.000 1.152 345 S CA -1.141 57.112 58.200 0.088 0.000 1.072 345 S CB 1.535 64.785 63.200 0.085 0.000 1.027 345 S HN 0.274 nan 8.310 nan 0.000 0.500 346 P HA -0.054 nan 4.420 nan 0.000 0.213 346 P C 0.493 177.690 177.300 -0.171 0.000 1.170 346 P CA 0.902 63.902 63.100 -0.166 0.000 0.898 346 P CB 0.138 31.706 31.700 -0.219 0.000 0.787 347 I N 0.246 120.641 120.570 -0.291 0.000 2.440 347 I HA 0.133 4.298 4.170 -0.008 0.000 0.294 347 I C -0.084 176.016 176.117 -0.030 0.000 0.995 347 I CA -0.037 61.145 61.300 -0.198 0.000 1.306 347 I CB 0.173 37.949 38.000 -0.374 0.000 1.407 347 I HN 0.058 nan 8.210 nan 0.000 0.501 348 N N 3.757 122.537 118.700 0.134 0.000 2.926 348 N HA -0.150 4.586 4.740 -0.008 0.000 0.249 348 N C 0.820 176.535 175.510 0.341 0.000 1.100 348 N CA 1.075 54.286 53.050 0.269 0.000 0.777 348 N CB -1.317 37.166 38.487 -0.006 0.000 1.112 348 N HN 0.611 nan 8.380 nan 0.000 0.552 349 S N -0.290 115.645 115.700 0.392 0.000 2.440 349 S HA -0.163 4.303 4.470 -0.008 0.000 0.238 349 S C 1.351 176.199 174.600 0.413 0.000 1.010 349 S CA 1.366 59.790 58.200 0.374 0.000 0.972 349 S CB -0.209 63.175 63.200 0.308 0.000 0.774 349 S HN 0.631 nan 8.310 nan 0.000 0.501 350 H N -1.792 117.346 119.070 0.113 0.000 2.652 350 H HA 0.264 4.816 4.556 -0.007 0.000 0.274 350 H C -0.031 175.193 175.328 -0.173 0.000 1.021 350 H CA -0.710 55.304 56.048 -0.056 0.000 1.187 350 H CB -0.866 28.797 29.762 -0.165 0.000 1.505 350 H HN 0.340 nan 8.280 nan 0.000 0.530 351 F N 4.247 124.070 119.950 -0.211 0.000 2.668 351 F HA 0.096 4.619 4.527 -0.008 0.000 0.365 351 F C 0.743 176.538 175.800 -0.008 0.000 1.165 351 F CA -0.215 57.706 58.000 -0.132 0.000 1.344 351 F CB -0.683 38.213 39.000 -0.174 0.000 1.658 351 F HN -0.015 nan 8.300 nan 0.000 0.620 352 T N 0.760 115.392 114.554 0.130 0.000 2.905 352 T HA 0.122 4.467 4.350 -0.008 0.000 0.299 352 T C -2.238 172.596 174.700 0.223 0.000 1.024 352 T CA -1.361 60.841 62.100 0.171 0.000 1.151 352 T CB 0.558 69.513 68.868 0.145 0.000 0.987 352 T HN 0.115 nan 8.240 nan 0.000 0.535 353 P HA 0.425 nan 4.420 nan 0.000 0.292 353 P C -1.044 176.492 177.300 0.392 0.000 1.283 353 P CA -0.694 62.514 63.100 0.179 0.000 0.835 353 P CB 0.763 32.541 31.700 0.129 0.000 1.017 354 Y N -0.309 120.014 120.300 0.039 0.000 3.175 354 Y HA 0.804 5.351 4.550 -0.006 0.000 0.294 354 Y C -0.155 175.771 175.900 0.043 0.000 1.750 354 Y CA -1.882 56.237 58.100 0.033 0.000 1.054 354 Y CB 0.013 38.486 38.460 0.021 0.000 1.465 354 Y HN 0.368 nan 8.280 nan 0.000 0.535 355 A N 1.884 124.837 122.820 0.222 0.000 2.327 355 A HA 0.589 4.905 4.320 -0.008 0.000 0.283 355 A C -0.533 177.095 177.584 0.073 0.000 1.127 355 A CA -0.273 51.839 52.037 0.125 0.000 0.810 355 A CB -0.213 18.870 19.000 0.138 0.000 1.066 355 A HN 0.782 nan 8.150 nan 0.000 0.492 356 N N 0.742 119.479 118.700 0.060 0.000 2.961 356 N HA 0.195 4.931 4.740 -0.008 0.000 0.245 356 N C -0.786 174.787 175.510 0.106 0.000 1.404 356 N CA -0.607 52.486 53.050 0.070 0.000 0.880 356 N CB 0.815 39.312 38.487 0.016 0.000 1.461 356 N HN 0.526 nan 8.380 nan 0.000 0.510 360 G N 0.956 109.545 108.800 -0.352 0.000 3.400 360 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.209 360 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.209 360 G C -0.380 174.304 174.900 -0.360 0.000 1.411 360 G CA -0.299 44.521 45.100 -0.466 0.000 0.917 360 G HN 0.494 nan 8.290 nan 0.000 0.570 361 Y N 2.004 122.252 120.300 -0.086 0.000 2.301 361 Y HA 0.616 5.171 4.550 0.009 0.000 0.325 361 Y C 1.525 177.409 175.900 -0.027 0.000 1.203 361 Y CA -0.105 57.961 58.100 -0.057 0.000 1.255 361 Y CB 1.065 39.480 38.460 -0.075 0.000 1.232 361 Y HN 0.481 nan 8.280 nan 0.000 0.501 362 E N 0.826 121.125 120.200 0.164 0.000 2.086 362 E HA -0.078 4.268 4.350 -0.008 0.000 0.190 362 E C -0.529 176.141 176.600 0.116 0.000 0.975 362 E CA 0.383 56.855 56.400 0.119 0.000 0.813 362 E CB 0.138 29.892 29.700 0.091 0.000 0.768 362 E HN 0.732 nan 8.360 nan 0.000 0.457 363 D N 2.238 122.701 120.400 0.104 0.000 2.372 363 D HA 0.020 4.655 4.640 -0.008 0.000 0.243 363 D C -0.106 176.253 176.300 0.098 0.000 1.121 363 D CA -0.078 53.977 54.000 0.092 0.000 0.898 363 D CB 0.721 41.560 40.800 0.064 0.000 1.202 363 D HN 0.128 nan 8.370 nan 0.000 0.428 364 D N 0.029 120.492 120.400 0.105 0.000 2.349 364 D HA 0.133 4.768 4.640 -0.008 0.000 0.239 364 D C 0.414 176.762 176.300 0.080 0.000 1.315 364 D CA -0.008 54.050 54.000 0.096 0.000 0.937 364 D CB 0.773 41.640 40.800 0.112 0.000 1.133 364 D HN 0.175 nan 8.370 nan 0.000 0.489 365 V N -1.967 117.986 119.914 0.066 0.000 2.960 365 V HA 0.751 4.867 4.120 -0.008 0.000 0.315 365 V C -0.354 175.788 176.094 0.079 0.000 1.087 365 V CA -0.871 61.467 62.300 0.063 0.000 0.982 365 V CB 1.848 33.691 31.823 0.034 0.000 1.039 365 V HN 0.466 nan 8.190 nan 0.000 0.437 369 A N 1.520 124.376 122.820 0.060 0.000 2.363 369 A HA 0.733 5.048 4.320 -0.008 0.000 0.296 369 A C 0.352 177.946 177.584 0.015 0.000 1.237 369 A CA 0.102 52.166 52.037 0.045 0.000 0.773 369 A CB 0.699 19.716 19.000 0.028 0.000 1.153 369 A HN 2.104 nan 8.150 nan 0.000 0.473 370 G N 2.547 111.366 108.800 0.031 0.000 4.190 370 G HA2 0.480 4.436 3.960 -0.008 0.000 0.328 370 G HA3 0.480 4.436 3.960 -0.008 0.000 0.328 370 G C 0.083 174.956 174.900 -0.045 0.000 1.364 370 G CA 0.092 45.185 45.100 -0.012 0.000 1.259 370 G HN 0.853 nan 8.290 nan 0.000 0.525 371 T N -2.073 112.444 114.554 -0.061 0.000 2.940 371 T HA 0.507 4.852 4.350 -0.008 0.000 0.288 371 T C 0.750 175.384 174.700 -0.111 0.000 1.033 371 T CA -0.768 61.322 62.100 -0.016 0.000 1.033 371 T CB 1.686 70.595 68.868 0.069 0.000 1.079 371 T HN 0.010 nan 8.240 nan 0.000 0.496 372 F N 0.090 120.064 119.950 0.039 0.000 2.293 372 F HA 0.285 4.808 4.527 -0.008 0.000 0.297 372 F C 0.850 176.665 175.800 0.025 0.000 1.089 372 F CA 0.356 58.373 58.000 0.029 0.000 1.377 372 F CB 0.231 39.250 39.000 0.032 0.000 1.051 372 F HN 0.342 nan 8.300 nan 0.000 0.511 373 I N 1.093 121.786 120.570 0.206 0.000 2.382 373 I HA 0.113 4.279 4.170 -0.008 0.000 0.286 373 I C 0.171 176.335 176.117 0.079 0.000 1.002 373 I CA -1.146 60.231 61.300 0.127 0.000 1.135 373 I CB 0.644 38.721 38.000 0.127 0.000 1.288 373 I HN 0.060 nan 8.210 nan 0.000 0.448 374 Q N 4.872 124.699 119.800 0.044 0.000 2.751 374 Q HA 0.029 4.365 4.340 -0.008 0.000 0.338 374 Q C 1.129 177.151 176.000 0.036 0.000 1.085 374 Q CA 1.466 57.281 55.803 0.020 0.000 1.123 374 Q CB 0.130 28.870 28.738 0.003 0.000 0.975 374 Q HN 1.050 nan 8.270 nan 0.000 0.399 375 G N 2.478 111.302 108.800 0.040 0.000 2.175 375 G HA2 -0.306 3.650 3.960 -0.008 0.000 0.244 375 G HA3 -0.306 3.650 3.960 -0.008 0.000 0.244 375 G C 0.154 175.096 174.900 0.070 0.000 0.982 375 G CA -0.022 45.107 45.100 0.049 0.000 0.641 375 G HN 1.034 nan 8.290 nan 0.000 0.527 376 A N 1.210 124.081 122.820 0.086 0.000 2.541 376 A HA 0.600 4.915 4.320 -0.008 0.000 0.293 376 A C 1.481 179.144 177.584 0.130 0.000 1.307 376 A CA 1.240 53.340 52.037 0.105 0.000 0.978 376 A CB -0.161 18.913 19.000 0.124 0.000 1.111 376 A HN 1.639 nan 8.150 nan 0.000 0.535 377 S N 2.014 117.795 115.700 0.135 0.000 2.671 377 S HA 0.015 4.481 4.470 -0.008 0.000 0.220 377 S C 0.992 175.738 174.600 0.243 0.000 0.951 377 S CA 0.237 58.558 58.200 0.202 0.000 0.932 377 S CB -0.357 63.007 63.200 0.273 0.000 0.777 377 S HN 0.666 nan 8.310 nan 0.000 0.508 378 I N 1.980 122.666 120.570 0.194 0.000 3.564 378 I HA 0.232 4.397 4.170 -0.008 0.000 0.294 378 I C 0.330 176.558 176.117 0.186 0.000 1.289 378 I CA -0.203 61.216 61.300 0.199 0.000 1.325 378 I CB -0.326 37.781 38.000 0.178 0.000 1.039 378 I HN 0.289 nan 8.210 nan 0.000 0.474 379 E N -0.127 120.184 120.200 0.185 0.000 2.232 379 E HA 0.322 4.667 4.350 -0.008 0.000 0.264 379 E C -0.825 175.867 176.600 0.153 0.000 0.973 379 E CA -1.305 55.208 56.400 0.188 0.000 0.849 379 E CB 1.710 31.538 29.700 0.214 0.000 1.198 379 E HN 0.068 nan 8.360 nan 0.000 0.407 380 L N 1.650 122.943 121.223 0.116 0.000 2.455 380 L HA 0.134 4.469 4.340 -0.008 0.000 0.272 380 L C -0.714 176.207 176.870 0.085 0.000 1.174 380 L CA 0.745 55.608 54.840 0.040 0.000 0.869 380 L CB 0.184 42.144 42.059 -0.165 0.000 1.130 380 L HN 0.599 nan 8.230 nan 0.000 0.474 381 S N 3.267 119.032 115.700 0.108 0.000 2.638 381 S HA 0.964 5.430 4.470 -0.008 0.000 0.274 381 S C -0.946 173.757 174.600 0.171 0.000 1.157 381 S CA -0.460 57.819 58.200 0.132 0.000 0.826 381 S CB 1.523 64.809 63.200 0.143 0.000 1.139 381 S HN 1.071 nan 8.310 nan 0.000 0.474 382 A N 1.216 124.147 122.820 0.185 0.000 2.427 382 A HA 0.851 5.167 4.320 -0.008 0.000 0.298 382 A C -1.670 176.049 177.584 0.225 0.000 1.036 382 A CA -0.552 51.629 52.037 0.240 0.000 0.701 382 A CB 1.073 20.237 19.000 0.273 0.000 1.250 382 A HN 1.073 nan 8.150 nan 0.000 0.412 383 D N 0.692 121.254 120.400 0.270 0.000 2.720 383 D HA 0.586 5.222 4.640 -0.008 0.000 0.239 383 D C -0.463 176.027 176.300 0.316 0.000 1.218 383 D CA 0.160 54.307 54.000 0.244 0.000 0.748 383 D CB 1.282 42.202 40.800 0.199 0.000 1.387 383 D HN 1.622 nan 8.370 nan 0.000 0.438 384 G N 0.279 109.224 108.800 0.243 0.000 2.404 384 G HA2 0.483 4.438 3.960 -0.008 0.000 0.298 384 G HA3 0.483 4.438 3.960 -0.008 0.000 0.298 384 G C -3.357 171.640 174.900 0.162 0.000 1.577 384 G CA -0.970 44.286 45.100 0.260 0.000 0.847 384 G HN 0.416 nan 8.290 nan 0.000 0.598 385 P HA 0.271 nan 4.420 nan 0.000 0.271 385 P C 0.278 177.651 177.300 0.121 0.000 1.216 385 P CA -0.172 62.970 63.100 0.070 0.000 0.776 385 P CB 1.065 32.769 31.700 0.006 0.000 0.881 386 I N 3.828 124.482 120.570 0.141 0.000 2.280 386 I HA 0.100 4.265 4.170 -0.008 0.000 0.287 386 I C 1.258 177.472 176.117 0.162 0.000 1.121 386 I CA 0.067 61.512 61.300 0.242 0.000 1.798 386 I CB -0.840 37.298 38.000 0.230 0.000 1.489 386 I HN 0.241 nan 8.210 nan 0.000 0.805 387 R N 3.670 124.125 120.500 -0.075 0.000 2.673 387 R HA 0.603 4.939 4.340 -0.008 0.000 0.281 387 R C -3.246 172.584 176.300 -0.784 0.000 0.991 387 R CA -2.018 53.872 56.100 -0.348 0.000 0.896 387 R CB 1.417 31.631 30.300 -0.143 0.000 1.201 387 R HN -0.147 nan 8.270 nan 0.000 0.457 388 P HA 0.037 nan 4.420 nan 0.000 0.264 388 P C -2.000 175.108 177.300 -0.320 0.000 1.183 388 P CA -0.682 61.974 63.100 -0.741 0.000 0.763 388 P CB 0.269 31.753 31.700 -0.360 0.000 0.807 389 P HA 0.162 nan 4.420 nan 0.000 0.227 389 P C -0.907 176.419 177.300 0.044 0.000 1.801 389 P CA -0.655 62.392 63.100 -0.090 0.000 0.971 389 P CB -0.438 31.251 31.700 -0.018 0.000 1.653 390 Y N -2.790 117.547 120.300 0.061 0.000 3.001 390 Y HA -0.207 4.338 4.550 -0.008 0.000 0.187 390 Y C 0.432 176.421 175.900 0.147 0.000 1.462 390 Y CA -0.101 58.064 58.100 0.109 0.000 0.936 390 Y CB -2.515 36.019 38.460 0.123 0.000 1.337 390 Y HN -0.024 nan 8.280 nan 0.000 0.428 391 V N 0.194 120.202 119.914 0.156 0.000 2.607 391 V HA 0.797 4.913 4.120 -0.008 0.000 0.289 391 V C 0.672 176.880 176.094 0.189 0.000 1.053 391 V CA -0.249 62.100 62.300 0.083 0.000 0.996 391 V CB 1.643 33.451 31.823 -0.025 0.000 0.995 391 V HN 0.605 nan 8.190 nan 0.000 0.476 392 A N 3.393 126.309 122.820 0.161 0.000 2.423 392 A HA 0.836 5.151 4.320 -0.008 0.000 0.304 392 A C -1.625 176.003 177.584 0.073 0.000 1.104 392 A CA -0.563 51.640 52.037 0.277 0.000 0.757 392 A CB 1.207 20.497 19.000 0.483 0.000 1.313 392 A HN 0.650 nan 8.150 nan 0.000 0.423 393 Y N 0.381 120.734 120.300 0.089 0.000 2.328 393 Y HA 0.501 5.048 4.550 -0.006 0.000 0.337 393 Y C -0.059 175.886 175.900 0.075 0.000 1.008 393 Y CA -0.375 57.720 58.100 -0.009 0.000 1.129 393 Y CB 1.985 40.357 38.460 -0.148 0.000 1.185 393 Y HN 0.293 nan 8.280 nan 0.000 0.476 394 V N 5.474 125.460 119.914 0.120 0.000 2.380 394 V HA 0.348 4.464 4.120 -0.008 0.000 0.272 394 V C -0.794 175.367 176.094 0.111 0.000 1.011 394 V CA -0.586 61.817 62.300 0.172 0.000 0.826 394 V CB 0.698 32.667 31.823 0.243 0.000 1.040 394 V HN 0.798 nan 8.190 nan 0.000 0.441 395 Q N 2.837 122.703 119.800 0.110 0.000 2.501 395 Q HA 0.854 5.190 4.340 -0.008 0.000 0.288 395 Q C 0.133 176.188 176.000 0.092 0.000 1.051 395 Q CA -0.484 55.365 55.803 0.077 0.000 0.788 395 Q CB 2.846 31.606 28.738 0.036 0.000 1.469 395 Q HN 0.980 nan 8.270 nan 0.000 0.416 396 G N -0.876 107.981 108.800 0.095 0.000 2.796 396 G HA2 0.317 4.273 3.960 -0.008 0.000 0.571 396 G HA3 0.317 4.273 3.960 -0.008 0.000 0.571 396 G C -0.042 174.906 174.900 0.081 0.000 1.370 396 G CA -0.028 45.144 45.100 0.120 0.000 0.856 396 G HN 1.804 nan 8.290 nan 0.000 0.538 397 G N -2.221 106.644 108.800 0.110 0.000 2.350 397 G HA2 0.434 4.389 3.960 -0.008 0.000 0.274 397 G HA3 0.434 4.389 3.960 -0.008 0.000 0.274 397 G C 0.546 175.539 174.900 0.156 0.000 1.621 397 G CA 0.224 45.389 45.100 0.107 0.000 0.935 397 G HN 1.403 nan 8.290 nan 0.000 0.694 398 L N 0.376 121.729 121.223 0.216 0.000 2.083 398 L HA 0.129 4.465 4.340 -0.008 0.000 0.209 398 L C 1.876 178.844 176.870 0.163 0.000 1.083 398 L CA 1.883 56.830 54.840 0.179 0.000 0.752 398 L CB -0.329 41.833 42.059 0.171 0.000 0.899 398 L HN 0.818 nan 8.230 nan 0.000 0.433 399 T N -5.338 109.323 114.554 0.179 0.000 2.881 399 T HA 0.211 4.556 4.350 -0.008 0.000 0.290 399 T C 0.399 175.188 174.700 0.148 0.000 1.000 399 T CA -0.728 61.471 62.100 0.165 0.000 0.978 399 T CB 1.637 70.590 68.868 0.142 0.000 0.997 399 T HN 0.152 nan 8.240 nan 0.000 0.443 400 Y N 3.950 124.259 120.300 0.016 0.000 2.030 400 Y HA -0.269 4.277 4.550 -0.007 0.000 0.272 400 Y C 2.585 178.457 175.900 -0.047 0.000 1.185 400 Y CA 2.780 60.858 58.100 -0.037 0.000 1.120 400 Y CB -0.844 37.564 38.460 -0.086 0.000 0.955 400 Y HN 0.788 nan 8.280 nan 0.000 0.495 401 S N -0.715 115.079 115.700 0.156 0.000 2.399 401 S HA -0.404 4.061 4.470 -0.008 0.000 0.235 401 S C 1.910 176.478 174.600 -0.053 0.000 1.063 401 S CA 1.807 60.031 58.200 0.041 0.000 1.070 401 S CB -1.008 62.243 63.200 0.085 0.000 0.904 401 S HN 0.791 nan 8.310 nan 0.000 0.456 402 H N 0.629 119.634 119.070 -0.108 0.000 2.321 402 H HA -0.072 4.479 4.556 -0.008 0.000 0.300 402 H C 1.999 177.225 175.328 -0.169 0.000 1.087 402 H CA 1.586 57.574 56.048 -0.101 0.000 1.319 402 H CB -0.034 29.712 29.762 -0.028 0.000 1.379 402 H HN 0.264 nan 8.280 nan 0.000 0.501 403 V N 1.449 121.164 119.914 -0.331 0.000 2.343 403 V HA -0.238 3.878 4.120 -0.008 0.000 0.247 403 V C 2.593 178.418 176.094 -0.448 0.000 1.051 403 V CA 1.847 63.900 62.300 -0.412 0.000 1.036 403 V CB -0.529 31.078 31.823 -0.361 0.000 0.654 403 V HN 0.366 nan 8.190 nan 0.000 0.451 404 K N -0.075 119.921 120.400 -0.675 0.000 2.002 404 K HA -0.138 4.177 4.320 -0.008 0.000 0.209 404 K C 2.158 178.501 176.600 -0.427 0.000 1.048 404 K CA 1.863 57.667 56.287 -0.805 0.000 0.930 404 K CB -0.316 31.672 32.500 -0.855 0.000 0.714 404 K HN 0.399 nan 8.250 nan 0.000 0.438 405 I N 0.852 121.269 120.570 -0.254 0.000 2.127 405 I HA -0.326 3.839 4.170 -0.008 0.000 0.241 405 I C 2.485 178.543 176.117 -0.099 0.000 1.075 405 I CA 1.331 62.555 61.300 -0.127 0.000 1.334 405 I CB -0.418 37.557 38.000 -0.043 0.000 1.040 405 I HN 0.218 nan 8.210 nan 0.000 0.405 406 A N 1.806 124.565 122.820 -0.102 0.000 1.829 406 A HA -0.232 4.084 4.320 -0.008 0.000 0.216 406 A C 2.318 179.839 177.584 -0.106 0.000 1.207 406 A CA 2.250 54.224 52.037 -0.104 0.000 0.622 406 A CB -1.183 17.703 19.000 -0.190 0.000 0.846 406 A HN 0.539 nan 8.150 nan 0.000 0.447 407 I N -1.722 118.803 120.570 -0.075 0.000 2.151 407 I HA -0.328 3.837 4.170 -0.008 0.000 0.243 407 I C 2.539 178.737 176.117 0.135 0.000 1.080 407 I CA 1.921 63.242 61.300 0.034 0.000 1.339 407 I CB -1.444 36.732 38.000 0.293 0.000 1.039 407 I HN 0.391 nan 8.210 nan 0.000 0.409 408 C N 0.925 120.299 119.300 0.123 0.000 2.391 408 C HA -0.218 4.237 4.460 -0.008 0.000 0.276 408 C C 3.307 178.364 174.990 0.112 0.000 1.217 408 C CA 2.025 61.140 59.018 0.161 0.000 1.766 408 C CB -1.237 26.495 27.740 -0.014 0.000 2.046 408 C HN 0.728 nan 8.230 nan 0.000 0.475 409 S N -0.947 114.766 115.700 0.020 0.000 2.515 409 S HA 0.103 4.568 4.470 -0.008 0.000 0.231 409 S C 1.778 176.376 174.600 -0.003 0.000 0.987 409 S CA 1.107 59.311 58.200 0.008 0.000 0.936 409 S CB -0.156 63.020 63.200 -0.040 0.000 0.766 409 S HN 0.739 nan 8.310 nan 0.000 0.528 410 A N 0.856 123.633 122.820 -0.072 0.000 1.887 410 A HA 0.237 4.552 4.320 -0.008 0.000 0.212 410 A C 1.702 179.283 177.584 -0.007 0.000 1.198 410 A CA 0.495 52.405 52.037 -0.211 0.000 0.628 410 A CB -0.558 17.957 19.000 -0.809 0.000 0.847 410 A HN 0.487 nan 8.150 nan 0.000 0.449 411 I N 0.879 121.545 120.570 0.160 0.000 2.800 411 I HA -0.193 3.972 4.170 -0.008 0.000 0.266 411 I C 1.223 177.434 176.117 0.157 0.000 1.249 411 I CA 1.287 62.734 61.300 0.246 0.000 1.458 411 I CB -0.346 37.834 38.000 0.301 0.000 1.093 411 I HN 0.284 nan 8.210 nan 0.000 0.466 412 D N -0.161 120.313 120.400 0.123 0.000 2.323 412 D HA -0.040 4.595 4.640 -0.008 0.000 0.239 412 D C 1.535 177.879 176.300 0.073 0.000 1.129 412 D CA 0.644 54.703 54.000 0.097 0.000 0.865 412 D CB 0.303 41.155 40.800 0.087 0.000 0.913 412 D HN 0.370 nan 8.370 nan 0.000 0.517 413 E N -1.617 118.627 120.200 0.074 0.000 3.823 413 E HA 0.084 4.429 4.350 -0.008 0.000 0.225 413 E C 1.698 178.327 176.600 0.049 0.000 1.257 413 E CA -0.173 56.259 56.400 0.052 0.000 1.684 413 E CB 0.166 29.890 29.700 0.040 0.000 1.550 413 E HN 0.008 nan 8.360 nan 0.000 0.709 414 L N 0.925 122.192 121.223 0.072 0.000 2.049 414 L HA 0.186 4.521 4.340 -0.008 0.000 0.203 414 L C 1.392 178.292 176.870 0.050 0.000 1.074 414 L CA 0.603 55.477 54.840 0.057 0.000 0.749 414 L CB -1.369 40.736 42.059 0.076 0.000 0.907 414 L HN 0.079 nan 8.230 nan 0.000 0.439 415 I N 0.000 120.610 120.570 0.067 0.000 2.984 415 I HA 0.000 4.165 4.170 -0.008 0.000 0.288 415 I CA 0.000 61.328 61.300 0.046 0.000 1.566 415 I CB 0.000 38.022 38.000 0.036 0.000 1.214 415 I HN 0.000 nan 8.210 nan 0.000 0.494