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 1tnz_1_F DATA FIRST_RESID 18 DATA SEQUENCE LDFLRDRHVR FFQRCLQVLP ERYSSLETSR LTIAFFALSG LDMLDSLDVV DATA SEQUENCE NKDDIIEWIY SLQVLPTEDR SNLDRCGFRG SSYLGIPFNP SKNPGTAHPY DATA SEQUENCE DSGHIAMTYT GLSCLIILGD DLSRVDKEAC LAGLRALQLE DGSFCAVPEG DATA SEQUENCE SENDMRFVYC ASCICYMLNN WSGMDMKKAI SYIRRSMSYD NGLAQGAGLE DATA SEQUENCE SHGGSTFCGI ASLCLMGKLE EVFSEKELNR IKRWCIMRQQ NGYHGRPNKP DATA SEQUENCE VDTCYSFWVG ATLKLLKIFQ YTNFEKNRNY ILSTQDRLVG GFAKWPDSHP DATA SEQUENCE DALHAYFGIC GLSLMEESGI CKVHPALNVS TRTSERLRDL HQSWKT 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.923 176.870 0.088 0.000 1.165 18 L CA 0.000 54.878 54.840 0.063 0.000 0.813 18 L CB 0.000 42.087 42.059 0.046 0.000 0.961 19 D N -0.139 120.317 120.400 0.092 0.000 2.392 19 D HA 0.403 5.043 4.640 -0.000 0.000 0.246 19 D C -1.078 175.347 176.300 0.207 0.000 1.013 19 D CA -0.352 53.726 54.000 0.131 0.000 0.993 19 D CB 1.940 42.789 40.800 0.082 0.000 1.219 19 D HN 0.138 nan 8.370 nan 0.000 0.538 20 F N 0.796 120.791 119.950 0.075 0.000 2.313 20 F HA 0.301 4.828 4.527 -0.000 0.000 0.369 20 F C -0.576 175.274 175.800 0.082 0.000 1.109 20 F CA -1.283 56.796 58.000 0.131 0.000 1.132 20 F CB 0.484 39.575 39.000 0.152 0.000 1.291 20 F HN 0.102 nan 8.300 nan 0.000 0.496 21 L N 7.346 128.321 121.223 -0.412 0.000 2.679 21 L HA 0.095 4.435 4.340 -0.000 0.000 0.241 21 L C 2.074 178.446 176.870 -0.830 0.000 1.441 21 L CA 0.463 54.969 54.840 -0.556 0.000 1.181 21 L CB -1.416 40.313 42.059 -0.549 0.000 1.451 21 L HN 0.660 nan 8.230 nan 0.000 0.446 22 R N 1.019 121.046 120.500 -0.788 0.000 2.162 22 R HA -0.237 4.103 4.340 -0.000 0.000 0.245 22 R C 1.107 177.254 176.300 -0.255 0.000 1.129 22 R CA 2.408 58.184 56.100 -0.540 0.000 0.940 22 R CB -0.052 30.201 30.300 -0.078 0.000 0.875 22 R HN 0.521 nan 8.270 nan 0.000 0.437 23 D N -0.312 119.969 120.400 -0.198 0.000 2.117 23 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 23 D C 2.047 178.243 176.300 -0.173 0.000 0.987 23 D CA 0.967 54.892 54.000 -0.127 0.000 0.829 23 D CB -0.299 40.441 40.800 -0.100 0.000 0.961 23 D HN 0.117 nan 8.370 nan 0.000 0.460 24 R N 0.589 120.901 120.500 -0.313 0.000 2.091 24 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 24 R C 2.086 178.191 176.300 -0.326 0.000 1.136 24 R CA 1.384 57.271 56.100 -0.354 0.000 0.959 24 R CB -0.574 29.415 30.300 -0.519 0.000 0.856 24 R HN 0.349 nan 8.270 nan 0.000 0.437 25 H N -0.969 117.943 119.070 -0.263 0.000 2.462 25 H HA 0.022 4.578 4.556 -0.000 0.000 0.292 25 H C 1.938 177.193 175.328 -0.121 0.000 1.049 25 H CA 1.428 57.301 56.048 -0.292 0.000 1.334 25 H CB -0.030 29.552 29.762 -0.299 0.000 1.404 25 H HN 0.074 nan 8.280 nan 0.000 0.544 26 V N 0.730 120.696 119.914 0.088 0.000 2.453 26 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 26 V C 2.559 178.724 176.094 0.118 0.000 1.048 26 V CA 1.306 63.705 62.300 0.165 0.000 1.049 26 V CB -0.315 31.570 31.823 0.104 0.000 0.672 26 V HN 0.238 nan 8.190 nan 0.000 0.457 27 R N -0.853 119.667 120.500 0.034 0.000 2.081 27 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 27 R C 2.235 178.543 176.300 0.012 0.000 1.131 27 R CA 1.939 58.042 56.100 0.004 0.000 0.960 27 R CB -0.475 29.800 30.300 -0.042 0.000 0.856 27 R HN 0.527 nan 8.270 nan 0.000 0.436 28 F N 0.532 120.386 119.950 -0.160 0.000 2.043 28 F HA -0.283 4.244 4.527 -0.000 0.000 0.297 28 F C 1.750 177.456 175.800 -0.158 0.000 1.121 28 F CA 1.728 59.597 58.000 -0.218 0.000 1.199 28 F CB -0.349 38.438 39.000 -0.355 0.000 0.968 28 F HN -0.058 nan 8.300 nan 0.000 0.478 29 F N 0.206 120.364 119.950 0.348 0.000 2.216 29 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 29 F C 2.638 178.444 175.800 0.010 0.000 1.085 29 F CA 1.312 59.425 58.000 0.189 0.000 1.326 29 F CB -0.658 38.426 39.000 0.139 0.000 1.027 29 F HN 0.084 nan 8.300 nan 0.000 0.497 30 Q N 0.203 120.098 119.800 0.157 0.000 2.096 30 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 30 Q C 2.313 178.286 176.000 -0.045 0.000 0.982 30 Q CA 1.425 57.252 55.803 0.040 0.000 0.850 30 Q CB -0.053 28.696 28.738 0.018 0.000 0.901 30 Q HN 0.351 nan 8.270 nan 0.000 0.422 31 R N -0.753 119.681 120.500 -0.110 0.000 2.115 31 R HA -0.100 4.240 4.340 -0.000 0.000 0.230 31 R C 2.388 178.567 176.300 -0.201 0.000 1.111 31 R CA 1.143 57.134 56.100 -0.181 0.000 0.976 31 R CB -0.326 29.812 30.300 -0.269 0.000 0.870 31 R HN 0.367 nan 8.270 nan 0.000 0.445 32 C N 0.677 119.862 119.300 -0.192 0.000 2.425 32 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 32 C C 2.315 177.234 174.990 -0.118 0.000 1.280 32 C CA 0.370 59.296 59.018 -0.153 0.000 1.744 32 C CB -0.709 27.028 27.740 -0.006 0.000 1.989 32 C HN 0.375 nan 8.230 nan 0.000 0.491 33 L N 0.725 121.891 121.223 -0.095 0.000 2.478 33 L HA -0.025 4.315 4.340 -0.000 0.000 0.223 33 L C 2.217 178.980 176.870 -0.178 0.000 1.140 33 L CA 1.472 56.227 54.840 -0.142 0.000 0.842 33 L CB -1.472 40.518 42.059 -0.115 0.000 0.953 33 L HN 0.583 nan 8.230 nan 0.000 0.452 34 Q N -1.040 118.670 119.800 -0.150 0.000 1.865 34 Q HA 0.156 4.496 4.340 -0.000 0.000 0.268 34 Q C -0.082 175.833 176.000 -0.142 0.000 0.961 34 Q CA 0.514 56.231 55.803 -0.143 0.000 0.870 34 Q CB 0.276 28.943 28.738 -0.119 0.000 0.929 34 Q HN 0.134 nan 8.270 nan 0.000 0.450 35 V N 1.030 120.865 119.914 -0.130 0.000 2.925 35 V HA 0.425 4.545 4.120 -0.000 0.000 0.311 35 V C -0.974 175.045 176.094 -0.124 0.000 1.104 35 V CA -0.677 61.558 62.300 -0.107 0.000 0.954 35 V CB 2.181 33.958 31.823 -0.077 0.000 1.022 35 V HN 0.252 nan 8.190 nan 0.000 0.427 36 L N 3.530 124.698 121.223 -0.093 0.000 2.341 36 L HA 0.650 4.990 4.340 -0.000 0.000 0.267 36 L C -2.521 174.382 176.870 0.056 0.000 1.009 36 L CA -1.832 52.944 54.840 -0.106 0.000 0.819 36 L CB 2.041 44.006 42.059 -0.156 0.000 1.323 36 L HN 0.425 nan 8.230 nan 0.000 0.425 37 P HA 0.064 nan 4.420 nan 0.000 0.275 37 P C 0.298 177.739 177.300 0.236 0.000 1.228 37 P CA -0.396 62.834 63.100 0.217 0.000 0.786 37 P CB 0.692 32.555 31.700 0.272 0.000 0.927 38 E N 1.806 122.074 120.200 0.113 0.000 2.448 38 E HA -0.266 4.084 4.350 -0.000 0.000 0.203 38 E C 1.834 178.455 176.600 0.035 0.000 1.046 38 E CA 0.726 57.172 56.400 0.077 0.000 0.871 38 E CB 0.048 29.773 29.700 0.043 0.000 0.790 38 E HN 0.375 nan 8.360 nan 0.000 0.545 39 R N -0.032 120.457 120.500 -0.019 0.000 2.280 39 R HA -0.112 4.228 4.340 -0.000 0.000 0.207 39 R C 0.885 176.942 176.300 -0.404 0.000 1.043 39 R CA 1.274 57.231 56.100 -0.237 0.000 1.006 39 R CB -0.925 29.148 30.300 -0.377 0.000 0.885 39 R HN 0.289 nan 8.270 nan 0.000 0.467 40 Y N 0.458 120.779 120.300 0.035 0.000 2.708 40 Y HA 0.127 4.677 4.550 -0.000 0.000 0.287 40 Y C 2.322 178.245 175.900 0.038 0.000 1.145 40 Y CA -0.065 58.062 58.100 0.045 0.000 1.249 40 Y CB 0.172 38.660 38.460 0.047 0.000 1.152 40 Y HN 0.342 nan 8.280 nan 0.000 0.532 41 S N -0.775 114.983 115.700 0.096 0.000 2.400 41 S HA -0.229 4.241 4.470 -0.000 0.000 0.232 41 S C 2.022 176.653 174.600 0.051 0.000 1.025 41 S CA 1.407 59.649 58.200 0.070 0.000 0.993 41 S CB -0.718 62.505 63.200 0.038 0.000 0.808 41 S HN 0.492 nan 8.310 nan 0.000 0.478 42 S N 1.137 116.866 115.700 0.047 0.000 2.603 42 S HA 0.204 4.674 4.470 -0.000 0.000 0.229 42 S C 1.301 175.929 174.600 0.048 0.000 0.972 42 S CA 0.337 58.559 58.200 0.036 0.000 0.935 42 S CB -0.657 62.566 63.200 0.039 0.000 0.769 42 S HN 0.580 nan 8.310 nan 0.000 0.536 43 L N 0.486 121.758 121.223 0.082 0.000 2.728 43 L HA 0.335 4.675 4.340 -0.000 0.000 0.238 43 L C 2.269 179.165 176.870 0.044 0.000 1.143 43 L CA 0.046 54.937 54.840 0.085 0.000 0.937 43 L CB -0.059 42.093 42.059 0.155 0.000 1.225 43 L HN 0.192 nan 8.230 nan 0.000 0.507 44 E N 1.402 121.612 120.200 0.017 0.000 2.048 44 E HA -0.263 4.087 4.350 -0.000 0.000 0.202 44 E C 1.976 178.542 176.600 -0.057 0.000 1.021 44 E CA 2.418 58.820 56.400 0.003 0.000 0.825 44 E CB -0.221 29.465 29.700 -0.023 0.000 0.756 44 E HN 0.392 nan 8.360 nan 0.000 0.454 45 T N -2.600 111.821 114.554 -0.222 0.000 3.215 45 T HA 0.128 4.477 4.350 -0.000 0.000 0.254 45 T C 0.837 175.445 174.700 -0.153 0.000 1.149 45 T CA 0.629 62.538 62.100 -0.318 0.000 1.042 45 T CB -0.092 68.450 68.868 -0.544 0.000 0.966 45 T HN 0.005 nan 8.240 nan 0.000 0.534 46 S N 0.100 115.756 115.700 -0.073 0.000 3.021 46 S HA 0.332 4.802 4.470 -0.000 0.000 0.252 46 S C 1.303 175.905 174.600 0.002 0.000 0.996 46 S CA -0.763 57.400 58.200 -0.061 0.000 1.084 46 S CB 0.350 63.525 63.200 -0.042 0.000 1.021 46 S HN 0.387 nan 8.310 nan 0.000 0.566 47 R N 0.772 121.312 120.500 0.067 0.000 2.096 47 R HA 0.012 4.352 4.340 -0.000 0.000 0.235 47 R C 1.997 178.398 176.300 0.169 0.000 1.127 47 R CA 0.913 57.096 56.100 0.138 0.000 0.968 47 R CB -0.360 30.081 30.300 0.234 0.000 0.861 47 R HN 0.255 nan 8.270 nan 0.000 0.440 48 L N 1.104 122.413 121.223 0.143 0.000 2.079 48 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 48 L C 2.392 179.239 176.870 -0.039 0.000 1.081 48 L CA 2.381 57.279 54.840 0.096 0.000 0.752 48 L CB -0.968 41.051 42.059 -0.066 0.000 0.896 48 L HN 0.316 nan 8.230 nan 0.000 0.433 49 T N -3.293 111.174 114.554 -0.147 0.000 2.995 49 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 49 T C 1.922 176.316 174.700 -0.510 0.000 1.091 49 T CA 1.017 62.906 62.100 -0.351 0.000 1.128 49 T CB -0.380 68.264 68.868 -0.373 0.000 0.891 49 T HN 0.215 nan 8.240 nan 0.000 0.492 50 I N 2.092 122.529 120.570 -0.221 0.000 2.286 50 I HA 0.094 4.264 4.170 -0.000 0.000 0.245 50 I C 3.145 179.232 176.117 -0.050 0.000 1.104 50 I CA 1.007 62.261 61.300 -0.078 0.000 1.397 50 I CB -1.799 36.234 38.000 0.054 0.000 1.072 50 I HN 0.387 nan 8.210 nan 0.000 0.417 51 A N 1.103 123.912 122.820 -0.019 0.000 1.883 51 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 51 A C 2.309 179.830 177.584 -0.105 0.000 1.186 51 A CA 1.652 53.680 52.037 -0.015 0.000 0.624 51 A CB -1.187 17.903 19.000 0.149 0.000 0.822 51 A HN 0.395 nan 8.150 nan 0.000 0.444 52 F N -0.059 119.716 119.950 -0.293 0.000 2.095 52 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 52 F C 1.991 177.490 175.800 -0.501 0.000 1.104 52 F CA 1.716 59.463 58.000 -0.423 0.000 1.232 52 F CB -0.543 38.130 39.000 -0.545 0.000 0.987 52 F HN 0.268 nan 8.300 nan 0.000 0.475 53 F N 0.046 119.602 119.950 -0.657 0.000 2.161 53 F HA -0.221 4.306 4.527 -0.000 0.000 0.300 53 F C 2.560 177.817 175.800 -0.905 0.000 1.089 53 F CA 0.510 57.945 58.000 -0.940 0.000 1.282 53 F CB -0.708 38.104 39.000 -0.315 0.000 1.010 53 F HN 0.163 nan 8.300 nan 0.000 0.485 54 A N 0.378 122.998 122.820 -0.334 0.000 1.874 54 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 54 A C 2.121 179.380 177.584 -0.541 0.000 1.189 54 A CA 0.811 52.637 52.037 -0.352 0.000 0.615 54 A CB -0.903 18.100 19.000 0.005 0.000 0.830 54 A HN 0.293 nan 8.150 nan 0.000 0.443 55 L N -0.767 120.206 121.223 -0.417 0.000 1.994 55 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 55 L C 2.902 179.493 176.870 -0.465 0.000 1.071 55 L CA 1.694 56.325 54.840 -0.347 0.000 0.745 55 L CB -0.590 41.327 42.059 -0.237 0.000 0.892 55 L HN 0.464 nan 8.230 nan 0.000 0.431 56 S N -0.135 115.126 115.700 -0.730 0.000 2.399 56 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 56 S C 1.946 176.241 174.600 -0.509 0.000 1.022 56 S CA 1.295 59.072 58.200 -0.704 0.000 0.983 56 S CB -0.398 61.999 63.200 -1.338 0.000 0.803 56 S HN 0.550 nan 8.310 nan 0.000 0.480 57 G N 1.237 109.560 108.800 -0.795 0.000 2.402 57 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.216 57 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.216 57 G C 1.404 175.988 174.900 -0.528 0.000 1.162 57 G CA 0.696 45.303 45.100 -0.823 0.000 0.777 57 G HN 0.503 nan 8.290 nan 0.000 0.539 58 L N 0.267 121.210 121.223 -0.467 0.000 2.056 58 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 58 L C 2.619 179.445 176.870 -0.074 0.000 1.078 58 L CA 1.280 56.048 54.840 -0.119 0.000 0.749 58 L CB -0.345 41.666 42.059 -0.080 0.000 0.901 58 L HN 0.179 nan 8.230 nan 0.000 0.433 59 D N 0.282 120.604 120.400 -0.130 0.000 2.092 59 D HA -0.277 4.363 4.640 -0.000 0.000 0.193 59 D C 2.143 178.416 176.300 -0.046 0.000 0.994 59 D CA 1.583 55.535 54.000 -0.080 0.000 0.828 59 D CB 0.007 40.744 40.800 -0.105 0.000 0.963 59 D HN 0.033 nan 8.370 nan 0.000 0.450 60 M N -0.341 119.221 119.600 -0.063 0.000 2.267 60 M HA -0.032 4.448 4.480 -0.000 0.000 0.263 60 M C 1.695 178.004 176.300 0.014 0.000 1.063 60 M CA 1.110 56.387 55.300 -0.038 0.000 1.090 60 M CB -0.078 32.477 32.600 -0.075 0.000 1.392 60 M HN 0.100 nan 8.290 nan 0.000 0.422 61 L N -1.390 119.869 121.223 0.059 0.000 2.607 61 L HA 0.097 4.436 4.340 -0.000 0.000 0.228 61 L C 0.175 177.100 176.870 0.091 0.000 1.123 61 L CA -0.098 54.821 54.840 0.131 0.000 0.890 61 L CB -0.289 41.904 42.059 0.223 0.000 1.103 61 L HN 0.264 nan 8.230 nan 0.000 0.468 62 D N 0.320 120.748 120.400 0.047 0.000 2.746 62 D HA -0.195 4.445 4.640 -0.000 0.000 0.241 62 D C 0.144 176.468 176.300 0.040 0.000 1.140 62 D CA 0.665 54.686 54.000 0.034 0.000 0.707 62 D CB -0.809 40.014 40.800 0.038 0.000 1.034 62 D HN 0.173 nan 8.370 nan 0.000 0.423 63 S N -0.043 115.679 115.700 0.036 0.000 3.021 63 S HA 0.198 4.668 4.470 -0.000 0.000 0.252 63 S C 1.555 176.168 174.600 0.021 0.000 0.996 63 S CA -0.571 57.653 58.200 0.039 0.000 1.084 63 S CB 0.207 63.448 63.200 0.068 0.000 1.021 63 S HN 0.395 nan 8.310 nan 0.000 0.566 64 L N 2.218 123.443 121.223 0.003 0.000 2.265 64 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 64 L C 2.444 179.314 176.870 -0.001 0.000 1.117 64 L CA 1.409 56.243 54.840 -0.009 0.000 0.782 64 L CB -0.341 41.707 42.059 -0.019 0.000 0.914 64 L HN 0.516 nan 8.230 nan 0.000 0.441 65 D N 0.176 120.579 120.400 0.006 0.000 2.182 65 D HA -0.180 4.460 4.640 -0.000 0.000 0.201 65 D C 1.789 178.092 176.300 0.006 0.000 0.986 65 D CA 1.600 55.605 54.000 0.007 0.000 0.847 65 D CB -0.605 40.201 40.800 0.009 0.000 0.942 65 D HN 0.396 nan 8.370 nan 0.000 0.467 66 V N -0.407 119.512 119.914 0.009 0.000 3.488 66 V HA 0.059 4.178 4.120 -0.000 0.000 0.273 66 V C 0.793 176.887 176.094 -0.001 0.000 1.209 66 V CA 0.434 62.738 62.300 0.006 0.000 1.179 66 V CB -1.420 30.412 31.823 0.015 0.000 0.842 66 V HN 0.251 nan 8.190 nan 0.000 0.515 67 V N -2.686 117.226 119.914 -0.004 0.000 3.102 67 V HA 0.595 4.715 4.120 -0.000 0.000 0.312 67 V C -0.292 175.800 176.094 -0.004 0.000 1.135 67 V CA -1.006 61.287 62.300 -0.011 0.000 1.022 67 V CB 1.914 33.726 31.823 -0.018 0.000 1.056 67 V HN 0.242 nan 8.190 nan 0.000 0.436 68 N N 1.790 120.487 118.700 -0.004 0.000 2.602 68 N HA 0.252 4.992 4.740 -0.000 0.000 0.238 68 N C 0.828 176.353 175.510 0.025 0.000 1.084 68 N CA -0.088 52.968 53.050 0.010 0.000 0.952 68 N CB 0.935 39.427 38.487 0.008 0.000 1.244 68 N HN 0.790 nan 8.380 nan 0.000 0.512 69 K N 1.329 121.745 120.400 0.028 0.000 2.113 69 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 69 K C 0.678 177.320 176.600 0.070 0.000 1.047 69 K CA 1.302 57.613 56.287 0.041 0.000 0.928 69 K CB 0.297 32.817 32.500 0.034 0.000 0.716 69 K HN 0.522 nan 8.250 nan 0.000 0.446 70 D N 0.903 121.344 120.400 0.069 0.000 2.123 70 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 70 D C 1.481 177.853 176.300 0.120 0.000 0.976 70 D CA 1.053 55.107 54.000 0.091 0.000 0.831 70 D CB -0.121 40.721 40.800 0.071 0.000 0.974 70 D HN 0.178 nan 8.370 nan 0.000 0.469 71 D N 0.938 121.398 120.400 0.100 0.000 2.097 71 D HA -0.081 4.559 4.640 -0.000 0.000 0.195 71 D C 2.358 178.771 176.300 0.188 0.000 0.989 71 D CA 0.433 54.507 54.000 0.123 0.000 0.827 71 D CB -0.261 40.576 40.800 0.063 0.000 0.966 71 D HN 0.280 nan 8.370 nan 0.000 0.456 72 I N 0.879 121.539 120.570 0.150 0.000 2.226 72 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 72 I C 2.428 178.715 176.117 0.284 0.000 1.100 72 I CA 0.714 62.141 61.300 0.211 0.000 1.374 72 I CB -0.184 37.884 38.000 0.114 0.000 1.057 72 I HN -0.045 nan 8.210 nan 0.000 0.413 73 I N 0.510 121.205 120.570 0.209 0.000 2.335 73 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 73 I C 2.486 178.792 176.117 0.315 0.000 1.129 73 I CA 1.168 62.599 61.300 0.218 0.000 1.402 73 I CB -0.394 37.737 38.000 0.218 0.000 1.069 73 I HN 0.267 nan 8.210 nan 0.000 0.424 74 E N -0.102 120.289 120.200 0.318 0.000 2.072 74 E HA -0.235 4.115 4.350 -0.000 0.000 0.190 74 E C 1.718 178.521 176.600 0.338 0.000 0.982 74 E CA 1.043 57.644 56.400 0.334 0.000 0.803 74 E CB -0.407 29.495 29.700 0.338 0.000 0.755 74 E HN 0.596 nan 8.360 nan 0.000 0.453 75 W N 1.994 123.426 121.300 0.220 0.000 2.335 75 W HA -0.143 4.517 4.660 -0.000 0.000 0.311 75 W C 1.994 178.568 176.519 0.092 0.000 1.213 75 W CA 1.496 58.967 57.345 0.209 0.000 1.274 75 W CB -0.510 29.053 29.460 0.171 0.000 1.148 75 W HN -0.069 nan 8.180 nan 0.000 0.498 76 I N -0.572 120.007 120.570 0.015 0.000 2.163 76 I HA -0.383 3.787 4.170 -0.000 0.000 0.243 76 I C 2.159 178.168 176.117 -0.181 0.000 1.085 76 I CA 1.610 62.760 61.300 -0.249 0.000 1.347 76 I CB -0.976 36.940 38.000 -0.139 0.000 1.044 76 I HN -0.058 nan 8.210 nan 0.000 0.408 77 Y N 1.143 121.423 120.300 -0.033 0.000 2.403 77 Y HA -0.210 4.340 4.550 -0.000 0.000 0.291 77 Y C 2.916 178.647 175.900 -0.281 0.000 1.143 77 Y CA 1.403 59.456 58.100 -0.078 0.000 1.257 77 Y CB -0.564 37.867 38.460 -0.049 0.000 0.984 77 Y HN 0.281 nan 8.280 nan 0.000 0.550 78 S N -1.027 114.513 115.700 -0.268 0.000 2.515 78 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 78 S C 1.501 175.845 174.600 -0.427 0.000 0.987 78 S CA 0.608 58.499 58.200 -0.516 0.000 0.936 78 S CB -0.602 62.035 63.200 -0.938 0.000 0.766 78 S HN 0.490 nan 8.310 nan 0.000 0.528 79 L N 0.564 121.547 121.223 -0.400 0.000 2.592 79 L HA 0.283 4.623 4.340 -0.000 0.000 0.227 79 L C 1.266 177.879 176.870 -0.427 0.000 1.127 79 L CA -0.021 54.606 54.840 -0.355 0.000 0.884 79 L CB -0.142 41.712 42.059 -0.343 0.000 1.065 79 L HN 0.411 nan 8.230 nan 0.000 0.457 80 Q N 1.241 120.652 119.800 -0.648 0.000 2.286 80 Q HA 0.201 4.541 4.340 -0.000 0.000 0.257 80 Q C -0.706 174.960 176.000 -0.558 0.000 0.941 80 Q CA -0.282 54.885 55.803 -1.059 0.000 0.912 80 Q CB 1.515 29.579 28.738 -1.122 0.000 1.192 80 Q HN -0.024 nan 8.270 nan 0.000 0.410 81 V N 6.921 126.552 119.914 -0.471 0.000 2.356 81 V HA 0.165 4.285 4.120 -0.000 0.000 0.258 81 V C 0.199 176.149 176.094 -0.239 0.000 1.065 81 V CA -0.129 62.005 62.300 -0.277 0.000 0.935 81 V CB 0.004 31.710 31.823 -0.195 0.000 1.061 81 V HN 0.726 nan 8.190 nan 0.000 0.484 82 L N 7.740 128.840 121.223 -0.206 0.000 2.421 82 L HA 0.481 4.820 4.340 -0.000 0.000 0.263 82 L C -1.852 174.949 176.870 -0.115 0.000 1.122 82 L CA -1.842 52.904 54.840 -0.157 0.000 0.804 82 L CB 1.315 43.286 42.059 -0.146 0.000 1.150 82 L HN 0.368 nan 8.230 nan 0.000 0.457 83 P HA 0.068 nan 4.420 nan 0.000 0.271 83 P C -0.433 176.826 177.300 -0.068 0.000 1.216 83 P CA -0.350 62.706 63.100 -0.074 0.000 0.776 83 P CB 0.664 32.325 31.700 -0.065 0.000 0.881 84 T N -1.503 113.015 114.554 -0.059 0.000 2.698 84 T HA 0.253 4.603 4.350 -0.000 0.000 0.295 84 T C 1.712 176.384 174.700 -0.047 0.000 1.007 84 T CA 0.388 62.457 62.100 -0.052 0.000 0.980 84 T CB -0.393 68.448 68.868 -0.045 0.000 1.036 84 T HN 0.431 nan 8.240 nan 0.000 0.526 85 E N 1.007 121.182 120.200 -0.042 0.000 2.021 85 E HA -0.248 4.102 4.350 -0.000 0.000 0.200 85 E C 1.573 178.151 176.600 -0.036 0.000 1.015 85 E CA 2.167 58.544 56.400 -0.038 0.000 0.824 85 E CB -1.829 27.851 29.700 -0.033 0.000 0.762 85 E HN 1.016 nan 8.360 nan 0.000 0.454 86 D N -0.825 119.554 120.400 -0.034 0.000 2.378 86 D HA -0.067 4.573 4.640 -0.000 0.000 0.222 86 D C 0.636 176.915 176.300 -0.034 0.000 0.980 86 D CA 0.521 54.502 54.000 -0.032 0.000 0.907 86 D CB -0.297 40.484 40.800 -0.031 0.000 0.899 86 D HN 0.502 nan 8.370 nan 0.000 0.527 87 R N -0.638 119.839 120.500 -0.039 0.000 3.516 87 R HA -0.182 4.158 4.340 -0.000 0.000 0.271 87 R C 0.641 176.918 176.300 -0.038 0.000 1.098 87 R CA 0.819 56.895 56.100 -0.040 0.000 0.732 87 R CB -2.910 27.367 30.300 -0.039 0.000 1.152 87 R HN 0.515 nan 8.270 nan 0.000 0.455 88 S N -0.017 115.660 115.700 -0.038 0.000 2.593 88 S HA -0.035 4.435 4.470 -0.000 0.000 0.217 88 S C 1.035 175.611 174.600 -0.040 0.000 0.966 88 S CA 0.344 58.522 58.200 -0.037 0.000 0.914 88 S CB 0.074 63.253 63.200 -0.036 0.000 0.776 88 S HN 0.543 nan 8.310 nan 0.000 0.523 89 N N 1.177 119.851 118.700 -0.044 0.000 2.328 89 N HA 0.217 4.957 4.740 -0.000 0.000 0.247 89 N C 0.839 176.321 175.510 -0.047 0.000 1.165 89 N CA -0.381 52.641 53.050 -0.047 0.000 0.873 89 N CB -0.425 38.031 38.487 -0.051 0.000 1.125 89 N HN 0.328 nan 8.380 nan 0.000 0.513 90 L N 0.055 121.253 121.223 -0.042 0.000 2.083 90 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 90 L C 0.898 177.748 176.870 -0.035 0.000 1.083 90 L CA 1.340 56.156 54.840 -0.040 0.000 0.752 90 L CB -0.199 41.839 42.059 -0.035 0.000 0.899 90 L HN 0.065 nan 8.230 nan 0.000 0.433 91 D N -0.083 120.298 120.400 -0.031 0.000 2.392 91 D HA -0.094 4.546 4.640 -0.000 0.000 0.228 91 D C 1.503 177.786 176.300 -0.028 0.000 1.003 91 D CA 0.778 54.763 54.000 -0.026 0.000 0.917 91 D CB 0.094 40.879 40.800 -0.024 0.000 0.890 91 D HN 0.302 nan 8.370 nan 0.000 0.532 92 R N -1.032 119.446 120.500 -0.036 0.000 2.535 92 R HA 0.229 4.569 4.340 -0.000 0.000 0.323 92 R C -0.033 176.237 176.300 -0.049 0.000 0.979 92 R CA -0.230 55.846 56.100 -0.039 0.000 1.120 92 R CB 0.463 30.738 30.300 -0.042 0.000 1.306 92 R HN 0.057 nan 8.270 nan 0.000 0.540 93 C N 0.658 119.927 119.300 -0.052 0.000 2.520 93 C HA 0.782 5.242 4.460 -0.000 0.000 0.376 93 C C 1.412 176.376 174.990 -0.043 0.000 1.268 93 C CA 0.215 59.192 59.018 -0.069 0.000 2.414 93 C CB 0.968 28.663 27.740 -0.074 0.000 2.521 93 C HN 0.775 nan 8.230 nan 0.000 0.618 94 G N 0.524 109.285 108.800 -0.066 0.000 2.470 94 G HA2 0.291 4.251 3.960 -0.000 0.000 0.145 94 G HA3 0.291 4.251 3.960 -0.000 0.000 0.145 94 G C -1.607 173.289 174.900 -0.007 0.000 1.223 94 G CA -0.451 44.689 45.100 0.068 0.000 1.058 94 G HN 0.425 nan 8.290 nan 0.000 0.469 95 F N 1.143 121.043 119.950 -0.083 0.000 2.593 95 F HA 0.784 5.311 4.527 -0.000 0.000 0.320 95 F C 0.812 176.563 175.800 -0.082 0.000 1.060 95 F CA -0.768 57.164 58.000 -0.112 0.000 0.940 95 F CB 2.063 40.971 39.000 -0.153 0.000 1.268 95 F HN 0.395 nan 8.300 nan 0.000 0.475 96 R N -0.088 120.438 120.500 0.043 0.000 2.596 96 R HA 0.495 4.835 4.340 -0.000 0.000 0.267 96 R C 0.932 177.252 176.300 0.033 0.000 1.026 96 R CA -0.358 55.760 56.100 0.028 0.000 1.087 96 R CB 0.735 30.998 30.300 -0.061 0.000 1.132 96 R HN 0.900 nan 8.270 nan 0.000 0.531 97 G N -0.076 108.771 108.800 0.078 0.000 2.464 97 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.217 97 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.217 97 G C 0.366 175.309 174.900 0.070 0.000 1.138 97 G CA 0.903 46.020 45.100 0.028 0.000 0.793 97 G HN 0.628 nan 8.290 nan 0.000 0.539 98 S N -1.859 113.934 115.700 0.154 0.000 2.714 98 S HA 0.366 4.836 4.470 -0.000 0.000 0.280 98 S C 0.420 175.101 174.600 0.135 0.000 1.200 98 S CA 0.521 58.833 58.200 0.186 0.000 0.900 98 S CB 0.789 64.170 63.200 0.302 0.000 1.235 98 S HN 0.490 nan 8.310 nan 0.000 0.512 99 S N 0.167 115.962 115.700 0.159 0.000 2.614 99 S HA 0.130 4.599 4.470 -0.000 0.000 0.230 99 S C 1.313 175.928 174.600 0.025 0.000 0.952 99 S CA 0.155 58.384 58.200 0.048 0.000 0.949 99 S CB -1.302 61.971 63.200 0.123 0.000 0.786 99 S HN 0.984 nan 8.310 nan 0.000 0.478 100 Y N 0.763 121.089 120.300 0.042 0.000 2.446 100 Y HA 0.050 4.600 4.550 -0.000 0.000 0.287 100 Y C 1.441 177.357 175.900 0.027 0.000 1.159 100 Y CA 0.421 58.544 58.100 0.039 0.000 1.297 100 Y CB -0.678 37.802 38.460 0.033 0.000 0.974 100 Y HN 0.303 nan 8.280 nan 0.000 0.557 101 L N 0.481 121.344 121.223 -0.601 0.000 2.418 101 L HA 0.163 4.503 4.340 -0.000 0.000 0.218 101 L C 1.712 178.515 176.870 -0.111 0.000 1.125 101 L CA 0.984 55.580 54.840 -0.406 0.000 0.835 101 L CB -0.662 41.037 42.059 -0.599 0.000 0.953 101 L HN 0.670 nan 8.230 nan 0.000 0.454 102 G N 1.039 109.798 108.800 -0.068 0.000 2.149 102 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.235 102 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.235 102 G C 0.145 175.063 174.900 0.029 0.000 1.018 102 G CA -0.281 44.830 45.100 0.017 0.000 0.728 102 G HN 0.266 nan 8.290 nan 0.000 0.508 103 I N 2.227 122.788 120.570 -0.015 0.000 2.474 103 I HA 0.227 4.397 4.170 -0.000 0.000 0.287 103 I C -0.956 175.176 176.117 0.025 0.000 1.048 103 I CA -1.889 59.413 61.300 0.003 0.000 1.383 103 I CB 0.862 38.826 38.000 -0.060 0.000 1.412 103 I HN 0.012 nan 8.210 nan 0.000 0.531 104 P HA -0.097 nan 4.420 nan 0.000 0.260 104 P C -0.380 176.980 177.300 0.100 0.000 1.185 104 P CA -0.023 63.124 63.100 0.079 0.000 0.763 104 P CB 0.146 31.881 31.700 0.058 0.000 0.776 105 F N 4.141 124.095 119.950 0.006 0.000 2.548 105 F HA -0.087 4.440 4.527 -0.000 0.000 0.403 105 F C 0.495 176.296 175.800 0.001 0.000 1.004 105 F CA 0.815 58.822 58.000 0.011 0.000 1.177 105 F CB -0.033 38.991 39.000 0.039 0.000 0.974 105 F HN 0.388 nan 8.300 nan 0.000 0.541 106 N N 7.769 126.193 118.700 -0.460 0.000 2.621 106 N HA 0.302 5.042 4.740 -0.000 0.000 0.271 106 N C -2.906 172.344 175.510 -0.433 0.000 1.181 106 N CA -1.838 51.029 53.050 -0.304 0.000 0.805 106 N CB 1.364 39.761 38.487 -0.151 0.000 1.351 106 N HN 0.155 nan 8.380 nan 0.000 0.539 107 P HA 0.061 nan 4.420 nan 0.000 0.235 107 P C -0.652 176.552 177.300 -0.159 0.000 1.720 107 P CA 0.207 63.156 63.100 -0.252 0.000 1.003 107 P CB -0.552 31.100 31.700 -0.080 0.000 1.968 108 S N -0.915 114.684 115.700 -0.169 0.000 3.521 108 S HA -0.240 4.229 4.470 -0.000 0.000 0.362 108 S C 1.480 175.980 174.600 -0.166 0.000 1.044 108 S CA 1.675 59.780 58.200 -0.158 0.000 1.091 108 S CB -1.667 61.457 63.200 -0.127 0.000 0.908 108 S HN 0.720 nan 8.310 nan 0.000 0.473 109 K N 0.125 120.445 120.400 -0.132 0.000 2.190 109 K HA 0.206 4.526 4.320 -0.000 0.000 0.202 109 K C 0.583 177.134 176.600 -0.082 0.000 1.045 109 K CA 1.014 57.241 56.287 -0.100 0.000 0.976 109 K CB -0.046 32.416 32.500 -0.063 0.000 0.849 109 K HN 0.536 nan 8.250 nan 0.000 0.468 110 N N 0.358 119.013 118.700 -0.076 0.000 2.518 110 N HA 0.390 5.129 4.740 -0.000 0.000 0.284 110 N C -2.611 172.855 175.510 -0.073 0.000 1.230 110 N CA -1.756 51.257 53.050 -0.063 0.000 0.941 110 N CB 1.204 39.664 38.487 -0.045 0.000 1.219 110 N HN 0.153 nan 8.380 nan 0.000 0.560 111 P HA 0.086 nan 4.420 nan 0.000 0.271 111 P C 0.001 177.259 177.300 -0.070 0.000 1.244 111 P CA -0.239 62.821 63.100 -0.066 0.000 0.793 111 P CB 0.195 31.863 31.700 -0.053 0.000 0.984 112 G N 0.305 109.060 108.800 -0.075 0.000 2.378 112 G HA2 0.355 4.314 3.960 -0.000 0.000 0.255 112 G HA3 0.355 4.314 3.960 -0.000 0.000 0.255 112 G C 0.217 175.084 174.900 -0.055 0.000 1.270 112 G CA -0.234 44.819 45.100 -0.077 0.000 0.876 112 G HN 0.620 nan 8.290 nan 0.000 0.521 113 T N 0.455 114.980 114.554 -0.047 0.000 2.729 113 T HA 0.590 4.939 4.350 -0.000 0.000 0.296 113 T C 0.735 175.433 174.700 -0.005 0.000 0.928 113 T CA -0.099 61.986 62.100 -0.024 0.000 1.045 113 T CB 1.152 70.012 68.868 -0.014 0.000 0.902 113 T HN 1.025 nan 8.240 nan 0.000 0.500 114 A N 3.390 126.205 122.820 -0.009 0.000 2.587 114 A HA 0.317 4.637 4.320 -0.000 0.000 0.233 114 A C 0.371 177.986 177.584 0.052 0.000 1.049 114 A CA 0.098 52.135 52.037 0.000 0.000 0.754 114 A CB -0.200 18.785 19.000 -0.025 0.000 0.977 114 A HN 1.106 nan 8.150 nan 0.000 0.509 115 H N 3.602 122.633 119.070 -0.065 0.000 3.184 115 H HA 0.220 4.776 4.556 -0.000 0.000 0.317 115 H C -2.327 172.945 175.328 -0.092 0.000 1.065 115 H CA -0.998 55.018 56.048 -0.053 0.000 1.462 115 H CB 1.730 31.469 29.762 -0.039 0.000 2.037 115 H HN 0.436 nan 8.280 nan 0.000 0.431 116 P HA -0.161 nan 4.420 nan 0.000 0.219 116 P C 0.167 177.202 177.300 -0.441 0.000 1.144 116 P CA 1.437 64.389 63.100 -0.246 0.000 0.806 116 P CB 0.222 31.702 31.700 -0.366 0.000 0.771 117 Y N -1.560 118.953 120.300 0.354 0.000 2.675 117 Y HA 0.314 4.864 4.550 -0.000 0.000 0.248 117 Y C 0.315 176.158 175.900 -0.094 0.000 1.161 117 Y CA -1.047 57.120 58.100 0.111 0.000 1.203 117 Y CB 0.088 38.627 38.460 0.132 0.000 1.262 117 Y HN -0.112 nan 8.280 nan 0.000 0.544 118 D N 1.460 121.799 120.400 -0.101 0.000 2.249 118 D HA 0.503 5.143 4.640 -0.000 0.000 0.246 118 D C -0.287 175.951 176.300 -0.103 0.000 1.114 118 D CA 0.174 54.036 54.000 -0.230 0.000 0.854 118 D CB 0.763 41.356 40.800 -0.345 0.000 1.132 118 D HN 0.145 nan 8.370 nan 0.000 0.461 119 S N 1.423 117.076 115.700 -0.078 0.000 2.595 119 S HA 0.694 5.164 4.470 -0.000 0.000 0.270 119 S C 0.141 174.728 174.600 -0.022 0.000 1.145 119 S CA -0.897 57.274 58.200 -0.048 0.000 0.825 119 S CB 0.721 63.908 63.200 -0.021 0.000 1.107 119 S HN 0.484 nan 8.310 nan 0.000 0.461 120 G N 0.124 108.913 108.800 -0.019 0.000 2.599 120 G HA2 0.469 4.429 3.960 -0.000 0.000 0.264 120 G HA3 0.469 4.429 3.960 -0.000 0.000 0.264 120 G C -0.696 174.243 174.900 0.065 0.000 1.200 120 G CA -0.256 44.860 45.100 0.027 0.000 0.896 120 G HN 0.874 nan 8.290 nan 0.000 0.536 121 H N 0.813 119.877 119.070 -0.010 0.000 2.658 121 H HA 0.218 4.774 4.556 -0.000 0.000 0.337 121 H C 1.075 176.361 175.328 -0.070 0.000 1.009 121 H CA -0.697 55.319 56.048 -0.053 0.000 1.231 121 H CB 1.769 31.517 29.762 -0.023 0.000 1.508 121 H HN 0.386 nan 8.280 nan 0.000 0.517 122 I N 4.008 124.386 120.570 -0.320 0.000 2.236 122 I HA -0.332 3.838 4.170 -0.000 0.000 0.249 122 I C 1.913 178.038 176.117 0.013 0.000 1.102 122 I CA 1.879 63.062 61.300 -0.196 0.000 1.365 122 I CB -0.035 37.755 38.000 -0.349 0.000 1.051 122 I HN 0.699 nan 8.210 nan 0.000 0.420 123 A N -0.160 122.784 122.820 0.206 0.000 2.014 123 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 123 A C 2.116 179.805 177.584 0.176 0.000 1.163 123 A CA 1.091 53.332 52.037 0.340 0.000 0.652 123 A CB -0.278 19.008 19.000 0.476 0.000 0.808 123 A HN 0.403 nan 8.150 nan 0.000 0.449 124 M N -0.680 119.023 119.600 0.172 0.000 2.193 124 M HA -0.021 4.459 4.480 -0.000 0.000 0.265 124 M C 2.095 178.339 176.300 -0.094 0.000 1.071 124 M CA 1.669 56.971 55.300 0.002 0.000 1.140 124 M CB -2.007 30.630 32.600 0.062 0.000 1.369 124 M HN 0.339 nan 8.290 nan 0.000 0.423 125 T N 0.527 115.080 114.554 -0.003 0.000 2.708 125 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 125 T C 1.688 176.251 174.700 -0.229 0.000 1.037 125 T CA 1.640 63.687 62.100 -0.089 0.000 1.146 125 T CB -0.516 68.380 68.868 0.046 0.000 0.865 125 T HN 0.353 nan 8.240 nan 0.000 0.435 126 Y N 3.053 123.215 120.300 -0.230 0.000 2.049 126 Y HA -0.237 4.313 4.550 -0.000 0.000 0.277 126 Y C 2.710 178.399 175.900 -0.352 0.000 1.143 126 Y CA 2.044 59.983 58.100 -0.268 0.000 1.115 126 Y CB -1.348 36.983 38.460 -0.216 0.000 0.975 126 Y HN 0.315 nan 8.280 nan 0.000 0.487 127 T N -1.811 112.177 114.554 -0.944 0.000 2.881 127 T HA -0.050 4.300 4.350 -0.000 0.000 0.270 127 T C 2.180 176.499 174.700 -0.634 0.000 1.068 127 T CA 1.105 62.551 62.100 -1.089 0.000 1.131 127 T CB -1.383 66.972 68.868 -0.855 0.000 0.871 127 T HN 0.468 nan 8.240 nan 0.000 0.479 128 G N 2.114 110.557 108.800 -0.594 0.000 2.484 128 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.215 128 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.215 128 G C 1.469 175.956 174.900 -0.688 0.000 1.219 128 G CA 0.768 45.433 45.100 -0.724 0.000 0.791 128 G HN 0.505 nan 8.290 nan 0.000 0.550 129 L N 0.583 121.386 121.223 -0.699 0.000 2.043 129 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 129 L C 3.099 179.813 176.870 -0.261 0.000 1.075 129 L CA 1.407 55.997 54.840 -0.417 0.000 0.752 129 L CB -0.566 41.335 42.059 -0.264 0.000 0.891 129 L HN 0.337 nan 8.230 nan 0.000 0.432 130 S N -0.962 114.563 115.700 -0.291 0.000 2.359 130 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 130 S C 2.175 176.723 174.600 -0.087 0.000 1.035 130 S CA 1.695 59.785 58.200 -0.182 0.000 1.018 130 S CB -0.323 62.635 63.200 -0.402 0.000 0.876 130 S HN 0.508 nan 8.310 nan 0.000 0.448 131 C N 0.961 120.184 119.300 -0.128 0.000 2.446 131 C HA 0.062 4.522 4.460 -0.000 0.000 0.277 131 C C 2.525 177.462 174.990 -0.088 0.000 1.275 131 C CA 0.592 59.569 59.018 -0.069 0.000 1.727 131 C CB -1.556 26.139 27.740 -0.075 0.000 2.010 131 C HN 0.587 nan 8.230 nan 0.000 0.486 132 L N 0.418 121.551 121.223 -0.151 0.000 2.012 132 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 132 L C 2.387 179.232 176.870 -0.041 0.000 1.073 132 L CA 1.716 56.487 54.840 -0.114 0.000 0.748 132 L CB -0.574 41.371 42.059 -0.189 0.000 0.891 132 L HN 0.367 nan 8.230 nan 0.000 0.431 133 I N -0.258 120.283 120.570 -0.047 0.000 2.226 133 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 133 I C 2.423 178.524 176.117 -0.026 0.000 1.100 133 I CA 1.461 62.743 61.300 -0.029 0.000 1.374 133 I CB -0.260 37.716 38.000 -0.041 0.000 1.057 133 I HN 0.196 nan 8.210 nan 0.000 0.413 134 I N 0.557 121.109 120.570 -0.030 0.000 2.264 134 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 134 I C 2.178 178.277 176.117 -0.029 0.000 1.111 134 I CA 1.469 62.748 61.300 -0.035 0.000 1.382 134 I CB -0.268 37.697 38.000 -0.058 0.000 1.060 134 I HN 0.236 nan 8.210 nan 0.000 0.418 135 L N 0.206 121.418 121.223 -0.019 0.000 2.554 135 L HA 0.103 4.443 4.340 -0.000 0.000 0.226 135 L C 1.688 178.569 176.870 0.017 0.000 1.137 135 L CA 0.734 55.574 54.840 0.001 0.000 0.863 135 L CB -0.290 41.779 42.059 0.016 0.000 0.985 135 L HN 0.535 nan 8.230 nan 0.000 0.451 136 G N -0.701 108.107 108.800 0.014 0.000 2.213 136 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.236 136 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.236 136 G C 0.258 175.187 174.900 0.049 0.000 0.991 136 G CA 0.096 45.210 45.100 0.023 0.000 0.629 136 G HN 0.389 nan 8.290 nan 0.000 0.517 137 D N 1.105 121.549 120.400 0.072 0.000 2.390 137 D HA 0.233 4.873 4.640 -0.000 0.000 0.236 137 D C 1.085 177.462 176.300 0.129 0.000 1.189 137 D CA 0.878 54.953 54.000 0.126 0.000 0.887 137 D CB 0.589 41.501 40.800 0.185 0.000 1.198 137 D HN 0.373 nan 8.370 nan 0.000 0.444 138 D N 0.991 121.493 120.400 0.171 0.000 2.363 138 D HA 0.048 4.688 4.640 -0.000 0.000 0.214 138 D C 0.991 177.487 176.300 0.326 0.000 1.093 138 D CA -0.319 53.807 54.000 0.210 0.000 0.837 138 D CB -0.037 40.880 40.800 0.195 0.000 0.948 138 D HN 0.276 nan 8.370 nan 0.000 0.507 139 L N 0.232 121.641 121.223 0.311 0.000 4.429 139 L HA -0.303 4.037 4.340 -0.000 0.000 0.422 139 L C 1.775 178.791 176.870 0.243 0.000 1.149 139 L CA 1.046 56.090 54.840 0.340 0.000 0.972 139 L CB -2.903 39.397 42.059 0.401 0.000 2.059 139 L HN 0.336 nan 8.230 nan 0.000 0.870 140 S N -1.177 114.629 115.700 0.177 0.000 2.399 140 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 140 S C 1.665 176.258 174.600 -0.013 0.000 1.022 140 S CA 1.270 59.496 58.200 0.042 0.000 0.983 140 S CB -0.221 62.994 63.200 0.025 0.000 0.803 140 S HN 0.650 nan 8.310 nan 0.000 0.480 141 R N 0.805 121.291 120.500 -0.023 0.000 2.320 141 R HA 0.307 4.647 4.340 -0.000 0.000 0.211 141 R C -0.626 175.734 176.300 0.099 0.000 0.931 141 R CA -0.062 55.945 56.100 -0.155 0.000 1.071 141 R CB 0.157 30.022 30.300 -0.724 0.000 1.025 141 R HN 0.261 nan 8.270 nan 0.000 0.495 142 V N 1.832 121.880 119.914 0.223 0.000 2.385 142 V HA 0.020 4.140 4.120 -0.000 0.000 0.269 142 V C 0.183 176.312 176.094 0.060 0.000 1.043 142 V CA -0.688 61.752 62.300 0.234 0.000 0.906 142 V CB 1.313 33.291 31.823 0.259 0.000 0.995 142 V HN 0.082 nan 8.190 nan 0.000 0.467 143 D N 4.992 125.403 120.400 0.019 0.000 2.545 143 D HA 0.070 4.710 4.640 -0.000 0.000 0.227 143 D C 1.365 177.646 176.300 -0.031 0.000 1.150 143 D CA 0.103 54.081 54.000 -0.036 0.000 1.046 143 D CB 0.393 41.158 40.800 -0.058 0.000 1.098 143 D HN 0.502 nan 8.370 nan 0.000 0.502 144 K N 1.348 121.715 120.400 -0.055 0.000 2.059 144 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 144 K C 1.466 178.030 176.600 -0.058 0.000 1.050 144 K CA 1.029 57.278 56.287 -0.064 0.000 0.927 144 K CB 0.222 32.636 32.500 -0.143 0.000 0.714 144 K HN 0.355 nan 8.250 nan 0.000 0.447 145 E N 0.362 120.521 120.200 -0.069 0.000 2.110 145 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 145 E C 2.027 178.602 176.600 -0.041 0.000 0.988 145 E CA 1.151 57.518 56.400 -0.055 0.000 0.804 145 E CB -0.213 29.453 29.700 -0.058 0.000 0.745 145 E HN 0.339 nan 8.360 nan 0.000 0.458 146 A N 0.771 123.566 122.820 -0.043 0.000 1.873 146 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 146 A C 2.660 180.228 177.584 -0.027 0.000 1.186 146 A CA 1.417 53.429 52.037 -0.040 0.000 0.616 146 A CB -0.938 18.030 19.000 -0.054 0.000 0.823 146 A HN 0.343 nan 8.150 nan 0.000 0.442 147 C N -0.591 118.701 119.300 -0.013 0.000 2.413 147 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 147 C C 2.640 177.626 174.990 -0.007 0.000 1.228 147 C CA 1.106 60.129 59.018 0.010 0.000 1.731 147 C CB -1.565 26.205 27.740 0.049 0.000 2.042 147 C HN 0.628 nan 8.230 nan 0.000 0.468 148 L N 1.007 122.219 121.223 -0.019 0.000 2.131 148 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 148 L C 2.838 179.707 176.870 -0.003 0.000 1.092 148 L CA 1.509 56.337 54.840 -0.020 0.000 0.759 148 L CB -0.788 41.252 42.059 -0.031 0.000 0.903 148 L HN 0.373 nan 8.230 nan 0.000 0.435 149 A N 0.407 123.221 122.820 -0.010 0.000 1.898 149 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 149 A C 2.431 180.014 177.584 -0.001 0.000 1.181 149 A CA 1.629 53.662 52.037 -0.007 0.000 0.620 149 A CB -1.159 17.830 19.000 -0.018 0.000 0.819 149 A HN 0.417 nan 8.150 nan 0.000 0.442 150 G N -0.396 108.400 108.800 -0.006 0.000 2.418 150 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 150 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 150 G C 1.593 176.503 174.900 0.016 0.000 1.158 150 G CA 0.906 46.004 45.100 -0.004 0.000 0.771 150 G HN 0.402 nan 8.290 nan 0.000 0.545 151 L N -0.095 121.143 121.223 0.025 0.000 1.989 151 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 151 L C 3.246 180.214 176.870 0.163 0.000 1.071 151 L CA 1.388 56.268 54.840 0.066 0.000 0.749 151 L CB -0.267 41.804 42.059 0.019 0.000 0.890 151 L HN 0.199 nan 8.230 nan 0.000 0.431 152 R N -0.573 119.994 120.500 0.112 0.000 2.117 152 R HA -0.217 4.123 4.340 -0.000 0.000 0.243 152 R C 2.184 178.510 176.300 0.043 0.000 1.143 152 R CA 1.426 57.583 56.100 0.095 0.000 0.968 152 R CB -0.514 29.815 30.300 0.048 0.000 0.863 152 R HN 0.464 nan 8.270 nan 0.000 0.444 153 A N 0.855 123.693 122.820 0.029 0.000 2.019 153 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 153 A C 2.056 179.637 177.584 -0.005 0.000 1.164 153 A CA 1.072 53.110 52.037 0.000 0.000 0.644 153 A CB -0.324 18.673 19.000 -0.005 0.000 0.805 153 A HN 0.201 nan 8.150 nan 0.000 0.449 154 L N -1.028 120.222 121.223 0.045 0.000 2.341 154 L HA 0.005 4.345 4.340 -0.000 0.000 0.214 154 L C 1.510 178.345 176.870 -0.058 0.000 1.115 154 L CA 0.106 54.982 54.840 0.059 0.000 0.820 154 L CB -0.282 41.877 42.059 0.167 0.000 0.944 154 L HN 0.506 nan 8.230 nan 0.000 0.452 155 Q N 1.401 121.030 119.800 -0.285 0.000 2.332 155 Q HA 0.258 4.598 4.340 -0.000 0.000 0.263 155 Q C -0.581 175.169 176.000 -0.417 0.000 0.979 155 Q CA -0.034 55.267 55.803 -0.838 0.000 0.885 155 Q CB 0.835 28.934 28.738 -1.065 0.000 1.218 155 Q HN 0.243 nan 8.270 nan 0.000 0.405 156 L N 2.445 123.435 121.223 -0.389 0.000 2.416 156 L HA 0.307 4.646 4.340 -0.000 0.000 0.263 156 L C 1.787 178.552 176.870 -0.175 0.000 1.065 156 L CA 0.018 54.733 54.840 -0.208 0.000 0.798 156 L CB 0.450 42.419 42.059 -0.150 0.000 1.267 156 L HN 0.876 nan 8.230 nan 0.000 0.467 157 E N 0.671 120.812 120.200 -0.098 0.000 2.160 157 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 157 E C 1.278 177.852 176.600 -0.043 0.000 0.991 157 E CA 1.596 57.959 56.400 -0.063 0.000 0.810 157 E CB -0.813 28.867 29.700 -0.033 0.000 0.742 157 E HN 0.872 nan 8.360 nan 0.000 0.466 158 D N -2.139 118.246 120.400 -0.026 0.000 2.363 158 D HA 0.237 4.877 4.640 -0.000 0.000 0.226 158 D C 1.512 177.849 176.300 0.063 0.000 1.020 158 D CA 1.202 55.234 54.000 0.053 0.000 0.892 158 D CB 0.074 40.956 40.800 0.138 0.000 0.900 158 D HN 0.823 nan 8.370 nan 0.000 0.531 159 G N -0.139 108.604 108.800 -0.095 0.000 2.254 159 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.225 159 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.225 159 G C 0.561 175.253 174.900 -0.347 0.000 1.003 159 G CA 0.363 45.383 45.100 -0.135 0.000 0.622 159 G HN 0.808 nan 8.290 nan 0.000 0.507 160 S N 0.005 115.357 115.700 -0.579 0.000 2.641 160 S HA 0.808 5.278 4.470 -0.000 0.000 0.261 160 S C -0.126 174.226 174.600 -0.413 0.000 1.257 160 S CA -0.204 57.604 58.200 -0.654 0.000 0.983 160 S CB 1.182 63.701 63.200 -1.134 0.000 0.990 160 S HN 0.578 nan 8.310 nan 0.000 0.572 161 F N -1.446 118.423 119.950 -0.135 0.000 2.611 161 F HA 0.613 5.140 4.527 -0.000 0.000 0.324 161 F C 0.344 176.199 175.800 0.092 0.000 1.061 161 F CA -1.059 56.931 58.000 -0.016 0.000 0.954 161 F CB 1.372 40.380 39.000 0.013 0.000 1.301 161 F HN 0.664 nan 8.300 nan 0.000 0.482 162 C N 0.261 119.673 119.300 0.187 0.000 2.423 162 C HA 0.716 5.176 4.460 -0.000 0.000 0.378 162 C C 1.436 176.219 174.990 -0.345 0.000 1.244 162 C CA -0.032 59.011 59.018 0.042 0.000 1.978 162 C CB 1.374 29.108 27.740 -0.009 0.000 2.252 162 C HN 0.964 nan 8.230 nan 0.000 0.526 163 A N 0.161 122.557 122.820 -0.706 0.000 1.997 163 A HA 0.402 4.722 4.320 -0.000 0.000 0.212 163 A C 0.562 177.732 177.584 -0.691 0.000 1.178 163 A CA 1.064 52.389 52.037 -1.188 0.000 0.698 163 A CB -0.160 17.854 19.000 -1.644 0.000 0.842 163 A HN 1.252 nan 8.150 nan 0.000 0.458 164 V N -4.742 114.962 119.914 -0.351 0.000 2.925 164 V HA 0.504 4.624 4.120 -0.000 0.000 0.311 164 V C -2.366 173.683 176.094 -0.075 0.000 1.104 164 V CA -1.664 60.540 62.300 -0.160 0.000 0.954 164 V CB 1.835 33.630 31.823 -0.047 0.000 1.022 164 V HN 0.062 nan 8.190 nan 0.000 0.427 165 P HA -0.105 nan 4.420 nan 0.000 0.219 165 P C 0.880 178.180 177.300 0.000 0.000 1.146 165 P CA 1.327 64.415 63.100 -0.021 0.000 0.808 165 P CB 0.414 32.102 31.700 -0.019 0.000 0.779 166 E N -0.183 120.030 120.200 0.022 0.000 2.418 166 E HA 0.239 4.589 4.350 -0.000 0.000 0.197 166 E C 1.103 177.730 176.600 0.044 0.000 1.026 166 E CA 0.778 57.209 56.400 0.051 0.000 0.862 166 E CB -0.665 29.095 29.700 0.100 0.000 0.799 166 E HN 0.359 nan 8.360 nan 0.000 0.518 167 G N -0.359 108.455 108.800 0.024 0.000 2.674 167 G HA2 0.212 4.172 3.960 -0.000 0.000 0.686 167 G HA3 0.212 4.172 3.960 -0.000 0.000 0.686 167 G C -0.281 174.642 174.900 0.038 0.000 1.195 167 G CA -0.462 44.655 45.100 0.028 0.000 0.776 167 G HN 0.622 nan 8.290 nan 0.000 0.654 168 S N -0.310 115.420 115.700 0.050 0.000 2.669 168 S HA 0.744 5.214 4.470 -0.000 0.000 0.266 168 S C -0.401 174.274 174.600 0.125 0.000 1.149 168 S CA 0.119 58.372 58.200 0.088 0.000 0.842 168 S CB 1.435 64.679 63.200 0.074 0.000 1.160 168 S HN 2.047 nan 8.310 nan 0.000 0.487 169 E N 1.356 121.664 120.200 0.180 0.000 2.392 169 E HA 0.290 4.640 4.350 -0.000 0.000 0.256 169 E C -0.765 175.986 176.600 0.252 0.000 1.145 169 E CA -0.425 56.078 56.400 0.173 0.000 0.929 169 E CB 0.109 29.899 29.700 0.150 0.000 0.998 169 E HN 0.761 nan 8.360 nan 0.000 0.442 170 N N 0.580 119.381 118.700 0.168 0.000 2.249 170 N HA 0.380 5.120 4.740 -0.000 0.000 0.296 170 N C -1.434 174.115 175.510 0.065 0.000 1.051 170 N CA -0.519 52.637 53.050 0.177 0.000 0.815 170 N CB 2.143 40.687 38.487 0.094 0.000 1.487 170 N HN 0.624 nan 8.380 nan 0.000 0.475 171 D N -0.099 120.295 120.400 -0.009 0.000 2.809 171 D HA 0.106 4.746 4.640 -0.000 0.000 0.336 171 D C 0.602 176.885 176.300 -0.028 0.000 1.367 171 D CA -0.675 53.320 54.000 -0.007 0.000 0.815 171 D CB 0.453 41.216 40.800 -0.061 0.000 1.381 171 D HN 0.209 nan 8.370 nan 0.000 0.471 172 M N 0.048 119.710 119.600 0.102 0.000 2.195 172 M HA 0.010 4.489 4.480 -0.000 0.000 0.260 172 M C 1.806 178.112 176.300 0.010 0.000 1.066 172 M CA 1.784 57.157 55.300 0.121 0.000 1.089 172 M CB -0.421 32.242 32.600 0.104 0.000 1.377 172 M HN 0.462 nan 8.290 nan 0.000 0.411 173 R N -1.317 119.081 120.500 -0.170 0.000 2.096 173 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 173 R C 2.060 178.370 176.300 0.016 0.000 1.139 173 R CA 2.097 58.086 56.100 -0.184 0.000 0.952 173 R CB -0.727 29.274 30.300 -0.497 0.000 0.854 173 R HN 0.434 nan 8.270 nan 0.000 0.436 174 F N -0.367 119.625 119.950 0.071 0.000 2.558 174 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 174 F C 2.218 177.950 175.800 -0.112 0.000 1.119 174 F CA -0.176 57.823 58.000 -0.002 0.000 1.451 174 F CB 0.038 39.055 39.000 0.029 0.000 1.091 174 F HN -0.166 nan 8.300 nan 0.000 0.563 175 V N -0.402 119.601 119.914 0.149 0.000 2.427 175 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 175 V C 2.013 178.106 176.094 -0.001 0.000 1.051 175 V CA 1.714 64.069 62.300 0.091 0.000 1.048 175 V CB -0.747 31.198 31.823 0.205 0.000 0.666 175 V HN 0.397 nan 8.190 nan 0.000 0.456 176 Y N 0.059 120.328 120.300 -0.052 0.000 2.242 176 Y HA -0.225 4.325 4.550 -0.000 0.000 0.291 176 Y C 2.476 178.244 175.900 -0.219 0.000 1.137 176 Y CA 1.504 59.547 58.100 -0.094 0.000 1.181 176 Y CB -0.603 37.839 38.460 -0.030 0.000 0.989 176 Y HN 0.231 nan 8.280 nan 0.000 0.527 177 C N 0.302 119.435 119.300 -0.279 0.000 2.453 177 C HA -0.090 4.369 4.460 -0.000 0.000 0.277 177 C C 3.076 177.778 174.990 -0.480 0.000 1.262 177 C CA 1.229 59.976 59.018 -0.452 0.000 1.718 177 C CB -1.678 26.015 27.740 -0.078 0.000 2.031 177 C HN 0.734 nan 8.230 nan 0.000 0.480 178 A N 0.376 122.881 122.820 -0.524 0.000 1.908 178 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 178 A C 2.261 179.583 177.584 -0.438 0.000 1.181 178 A CA 2.378 54.031 52.037 -0.641 0.000 0.627 178 A CB -0.840 17.313 19.000 -1.412 0.000 0.818 178 A HN 0.559 nan 8.150 nan 0.000 0.445 179 S N -0.906 114.596 115.700 -0.331 0.000 2.359 179 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 179 S C 1.967 176.376 174.600 -0.318 0.000 1.035 179 S CA 1.473 59.584 58.200 -0.149 0.000 1.018 179 S CB -0.734 62.484 63.200 0.031 0.000 0.876 179 S HN 0.719 nan 8.310 nan 0.000 0.448 180 C N 1.266 120.265 119.300 -0.502 0.000 2.429 180 C HA -0.004 4.456 4.460 -0.000 0.000 0.277 180 C C 2.446 177.302 174.990 -0.224 0.000 1.262 180 C CA 0.298 59.062 59.018 -0.424 0.000 1.733 180 C CB -1.383 25.879 27.740 -0.797 0.000 2.010 180 C HN 0.544 nan 8.230 nan 0.000 0.483 181 I N 0.049 120.457 120.570 -0.271 0.000 2.142 181 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 181 I C 2.616 178.565 176.117 -0.281 0.000 1.078 181 I CA 1.546 62.729 61.300 -0.196 0.000 1.343 181 I CB -0.603 37.283 38.000 -0.190 0.000 1.046 181 I HN 0.353 nan 8.210 nan 0.000 0.405 182 C N -0.172 118.835 119.300 -0.489 0.000 2.401 182 C HA -0.248 4.212 4.460 -0.000 0.000 0.276 182 C C 2.805 177.236 174.990 -0.932 0.000 1.233 182 C CA 0.894 59.417 59.018 -0.826 0.000 1.753 182 C CB -1.095 25.840 27.740 -1.343 0.000 2.029 182 C HN 0.515 nan 8.230 nan 0.000 0.478 183 Y N 0.841 120.641 120.300 -0.834 0.000 2.163 183 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 183 Y C 2.507 178.351 175.900 -0.093 0.000 1.136 183 Y CA 1.769 59.664 58.100 -0.342 0.000 1.147 183 Y CB -0.401 38.018 38.460 -0.069 0.000 0.987 183 Y HN 0.230 nan 8.280 nan 0.000 0.509 184 M N -0.543 119.100 119.600 0.072 0.000 2.117 184 M HA -0.204 4.275 4.480 -0.000 0.000 0.262 184 M C 1.755 178.159 176.300 0.173 0.000 1.065 184 M CA 1.502 56.880 55.300 0.130 0.000 1.114 184 M CB -0.326 32.332 32.600 0.097 0.000 1.361 184 M HN 0.252 nan 8.290 nan 0.000 0.408 185 L N 0.056 121.308 121.223 0.048 0.000 2.610 185 L HA -0.009 4.331 4.340 -0.000 0.000 0.232 185 L C 0.433 177.330 176.870 0.045 0.000 1.149 185 L CA -0.137 54.787 54.840 0.141 0.000 0.872 185 L CB -0.982 41.079 42.059 0.002 0.000 0.992 185 L HN 0.450 nan 8.230 nan 0.000 0.447 186 N N 1.986 120.548 118.700 -0.231 0.000 2.707 186 N HA -0.270 4.470 4.740 -0.000 0.000 0.253 186 N C -0.411 174.970 175.510 -0.216 0.000 0.998 186 N CA 0.451 53.232 53.050 -0.449 0.000 0.751 186 N CB -0.843 37.056 38.487 -0.979 0.000 0.920 186 N HN 0.453 nan 8.380 nan 0.000 0.539 187 N N -0.069 118.472 118.700 -0.265 0.000 2.572 187 N HA 0.150 4.890 4.740 -0.000 0.000 0.287 187 N C -0.809 174.562 175.510 -0.231 0.000 1.136 187 N CA -0.514 52.457 53.050 -0.131 0.000 0.900 187 N CB 0.102 38.539 38.487 -0.082 0.000 1.484 187 N HN 0.267 nan 8.380 nan 0.000 0.526 188 W N 2.042 123.342 121.300 0.001 0.000 3.400 188 W HA 0.153 4.813 4.660 -0.000 0.000 0.347 188 W C 1.862 178.396 176.519 0.026 0.000 1.218 188 W CA -0.177 57.180 57.345 0.020 0.000 1.837 188 W CB 0.080 29.556 29.460 0.028 0.000 1.067 188 W HN 0.629 nan 8.180 nan 0.000 0.701 189 S N -1.404 114.377 115.700 0.134 0.000 2.561 189 S HA 0.016 4.486 4.470 -0.000 0.000 0.225 189 S C 1.971 176.620 174.600 0.081 0.000 0.977 189 S CA 0.803 59.062 58.200 0.100 0.000 0.926 189 S CB -0.373 62.858 63.200 0.052 0.000 0.769 189 S HN 0.263 nan 8.310 nan 0.000 0.533 190 G N 1.480 110.315 108.800 0.057 0.000 2.509 190 G HA2 0.256 4.216 3.960 -0.000 0.000 0.218 190 G HA3 0.256 4.216 3.960 -0.000 0.000 0.218 190 G C 0.446 175.439 174.900 0.155 0.000 1.124 190 G CA 0.699 45.830 45.100 0.051 0.000 0.776 190 G HN 0.747 nan 8.290 nan 0.000 0.547 191 M N -2.299 117.432 119.600 0.218 0.000 2.683 191 M HA 0.505 4.985 4.480 -0.000 0.000 0.274 191 M C -2.035 174.396 176.300 0.218 0.000 1.272 191 M CA -1.024 54.461 55.300 0.308 0.000 0.833 191 M CB 2.160 35.068 32.600 0.512 0.000 1.708 191 M HN -0.188 nan 8.290 nan 0.000 0.463 192 D N 1.991 122.481 120.400 0.150 0.000 2.524 192 D HA 0.239 4.879 4.640 -0.000 0.000 0.222 192 D C 0.700 177.064 176.300 0.106 0.000 1.142 192 D CA -0.169 53.884 54.000 0.087 0.000 0.973 192 D CB 0.783 41.594 40.800 0.019 0.000 1.025 192 D HN 0.850 nan 8.370 nan 0.000 0.519 193 M N 2.968 122.647 119.600 0.132 0.000 2.143 193 M HA -0.250 4.230 4.480 -0.000 0.000 0.258 193 M C 1.821 178.146 176.300 0.041 0.000 1.071 193 M CA 1.600 56.960 55.300 0.100 0.000 1.088 193 M CB 0.159 32.776 32.600 0.028 0.000 1.360 193 M HN 0.219 nan 8.290 nan 0.000 0.404 194 K N 0.094 120.507 120.400 0.021 0.000 2.026 194 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 194 K C 1.817 178.426 176.600 0.014 0.000 1.048 194 K CA 1.654 57.941 56.287 0.001 0.000 0.929 194 K CB 0.004 32.502 32.500 -0.005 0.000 0.713 194 K HN 0.366 nan 8.250 nan 0.000 0.439 195 K N -0.141 120.273 120.400 0.023 0.000 2.097 195 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 195 K C 2.137 178.777 176.600 0.066 0.000 1.050 195 K CA 1.045 57.347 56.287 0.026 0.000 0.938 195 K CB -0.075 32.419 32.500 -0.010 0.000 0.718 195 K HN 0.180 nan 8.250 nan 0.000 0.442 196 A N 1.745 124.620 122.820 0.091 0.000 1.877 196 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 196 A C 2.113 179.790 177.584 0.155 0.000 1.186 196 A CA 1.229 53.365 52.037 0.165 0.000 0.620 196 A CB -0.584 18.564 19.000 0.247 0.000 0.822 196 A HN 0.159 nan 8.150 nan 0.000 0.443 197 I N -0.353 120.262 120.570 0.073 0.000 2.286 197 I HA -0.231 3.938 4.170 -0.000 0.000 0.248 197 I C 2.844 178.959 176.117 -0.003 0.000 1.115 197 I CA 1.496 62.797 61.300 0.003 0.000 1.392 197 I CB -0.292 37.672 38.000 -0.061 0.000 1.065 197 I HN 0.466 nan 8.210 nan 0.000 0.418 198 S N 0.410 116.126 115.700 0.026 0.000 2.356 198 S HA -0.284 4.186 4.470 -0.000 0.000 0.223 198 S C 2.201 176.832 174.600 0.053 0.000 1.032 198 S CA 1.431 59.644 58.200 0.021 0.000 1.005 198 S CB -0.498 62.722 63.200 0.033 0.000 0.867 198 S HN 0.494 nan 8.310 nan 0.000 0.449 199 Y N 1.913 122.212 120.300 -0.002 0.000 2.128 199 Y HA -0.085 4.465 4.550 -0.000 0.000 0.284 199 Y C 2.017 177.930 175.900 0.021 0.000 1.154 199 Y CA 2.012 60.120 58.100 0.014 0.000 1.149 199 Y CB -0.445 38.035 38.460 0.034 0.000 0.976 199 Y HN 0.308 nan 8.280 nan 0.000 0.505 200 I N -0.221 120.437 120.570 0.148 0.000 2.264 200 I HA -0.352 3.818 4.170 -0.000 0.000 0.248 200 I C 2.577 178.710 176.117 0.028 0.000 1.111 200 I CA 1.496 62.845 61.300 0.082 0.000 1.382 200 I CB -0.479 37.582 38.000 0.102 0.000 1.060 200 I HN 0.216 nan 8.210 nan 0.000 0.418 201 R N 0.722 121.208 120.500 -0.023 0.000 2.062 201 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 201 R C 2.385 178.687 176.300 0.003 0.000 1.136 201 R CA 1.171 57.281 56.100 0.016 0.000 0.948 201 R CB -0.256 30.002 30.300 -0.071 0.000 0.845 201 R HN 0.328 nan 8.270 nan 0.000 0.430 202 R N 0.483 120.933 120.500 -0.082 0.000 2.303 202 R HA -0.075 4.265 4.340 -0.000 0.000 0.225 202 R C 2.023 178.216 176.300 -0.178 0.000 1.114 202 R CA 1.429 57.456 56.100 -0.122 0.000 1.007 202 R CB -0.134 30.075 30.300 -0.151 0.000 0.861 202 R HN 0.250 nan 8.270 nan 0.000 0.471 203 S N -0.306 115.264 115.700 -0.218 0.000 2.575 203 S HA 0.030 4.500 4.470 -0.000 0.000 0.215 203 S C 0.850 175.353 174.600 -0.161 0.000 0.966 203 S CA -0.374 57.688 58.200 -0.230 0.000 0.911 203 S CB 0.031 63.063 63.200 -0.281 0.000 0.780 203 S HN 0.182 nan 8.310 nan 0.000 0.514 204 M N 2.931 122.468 119.600 -0.105 0.000 2.238 204 M HA 0.276 4.756 4.480 -0.000 0.000 0.350 204 M C 0.316 176.519 176.300 -0.161 0.000 1.321 204 M CA -0.003 55.208 55.300 -0.148 0.000 1.097 204 M CB 0.919 33.468 32.600 -0.085 0.000 1.713 204 M HN 0.297 nan 8.290 nan 0.000 0.455 205 S N 3.141 118.688 115.700 -0.256 0.000 2.681 205 S HA 0.211 4.681 4.470 -0.000 0.000 0.270 205 S C 0.693 175.164 174.600 -0.215 0.000 1.209 205 S CA -0.469 57.575 58.200 -0.260 0.000 0.988 205 S CB 0.501 63.438 63.200 -0.437 0.000 1.006 205 S HN 0.743 nan 8.310 nan 0.000 0.558 206 Y N 0.730 120.993 120.300 -0.061 0.000 2.352 206 Y HA 0.069 4.619 4.550 -0.000 0.000 0.292 206 Y C 1.454 177.345 175.900 -0.016 0.000 1.136 206 Y CA 1.280 59.361 58.100 -0.032 0.000 1.227 206 Y CB -0.784 37.666 38.460 -0.016 0.000 0.991 206 Y HN 0.626 nan 8.280 nan 0.000 0.545 207 D N -1.223 118.811 120.400 -0.611 0.000 2.328 207 D HA -0.034 4.606 4.640 -0.000 0.000 0.226 207 D C 0.167 176.396 176.300 -0.119 0.000 1.066 207 D CA 0.426 54.270 54.000 -0.259 0.000 0.861 207 D CB -0.615 40.010 40.800 -0.293 0.000 0.912 207 D HN 0.402 nan 8.370 nan 0.000 0.521 208 N N -1.154 117.403 118.700 -0.238 0.000 2.965 208 N HA -0.098 4.642 4.740 -0.000 0.000 0.232 208 N C 0.683 175.903 175.510 -0.483 0.000 0.913 208 N CA 1.221 54.122 53.050 -0.250 0.000 0.981 208 N CB -1.575 36.861 38.487 -0.084 0.000 1.077 208 N HN 0.499 nan 8.380 nan 0.000 0.589 209 G N -0.209 108.018 108.800 -0.956 0.000 2.557 209 G HA2 0.616 4.576 3.960 -0.000 0.000 0.292 209 G HA3 0.616 4.576 3.960 -0.000 0.000 0.292 209 G C -0.338 174.054 174.900 -0.846 0.000 1.237 209 G CA -0.356 43.842 45.100 -1.503 0.000 0.978 209 G HN 0.037 nan 8.290 nan 0.000 0.498 210 L N 0.149 120.945 121.223 -0.711 0.000 2.329 210 L HA 0.709 5.049 4.340 -0.000 0.000 0.279 210 L C 0.717 177.400 176.870 -0.313 0.000 1.014 210 L CA -0.545 54.065 54.840 -0.383 0.000 0.814 210 L CB 1.338 43.259 42.059 -0.230 0.000 1.257 210 L HN 0.723 nan 8.230 nan 0.000 0.424 211 A N 1.782 124.469 122.820 -0.222 0.000 2.284 211 A HA 0.541 4.861 4.320 -0.000 0.000 0.317 211 A C 0.709 178.230 177.584 -0.105 0.000 1.120 211 A CA -0.347 51.600 52.037 -0.148 0.000 0.900 211 A CB 0.653 19.574 19.000 -0.133 0.000 1.319 211 A HN 0.667 nan 8.150 nan 0.000 0.494 212 Q N -0.601 119.148 119.800 -0.086 0.000 2.226 212 Q HA 0.091 4.431 4.340 -0.000 0.000 0.204 212 Q C 0.766 176.786 176.000 0.033 0.000 0.975 212 Q CA 1.434 57.210 55.803 -0.046 0.000 0.866 212 Q CB -0.177 28.516 28.738 -0.076 0.000 0.915 212 Q HN 0.940 nan 8.270 nan 0.000 0.440 213 G N -1.714 107.055 108.800 -0.052 0.000 2.506 213 G HA2 0.523 4.483 3.960 -0.000 0.000 0.292 213 G HA3 0.523 4.483 3.960 -0.000 0.000 0.292 213 G C -1.555 173.241 174.900 -0.173 0.000 1.425 213 G CA -0.414 44.608 45.100 -0.129 0.000 0.788 213 G HN 0.140 nan 8.290 nan 0.000 0.490 214 A N -0.761 121.923 122.820 -0.227 0.000 2.567 214 A HA 0.515 4.835 4.320 -0.000 0.000 0.240 214 A C 1.783 179.327 177.584 -0.066 0.000 1.053 214 A CA 1.867 53.817 52.037 -0.145 0.000 0.755 214 A CB -0.383 18.541 19.000 -0.127 0.000 0.978 214 A HN 2.857 nan 8.150 nan 0.000 0.507 215 G N 1.013 109.786 108.800 -0.045 0.000 2.284 215 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.247 215 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.247 215 G C 0.242 175.145 174.900 0.005 0.000 1.012 215 G CA 0.349 45.447 45.100 -0.004 0.000 0.618 215 G HN 0.768 nan 8.290 nan 0.000 0.521 216 L N 1.351 122.561 121.223 -0.021 0.000 2.476 216 L HA 0.434 4.774 4.340 -0.000 0.000 0.255 216 L C 1.093 177.948 176.870 -0.024 0.000 1.218 216 L CA -0.346 54.486 54.840 -0.014 0.000 0.819 216 L CB 0.395 42.438 42.059 -0.027 0.000 1.119 216 L HN 0.500 nan 8.230 nan 0.000 0.485 217 E N 0.483 120.681 120.200 -0.004 0.000 2.366 217 E HA 0.085 4.435 4.350 -0.000 0.000 0.266 217 E C -0.185 176.388 176.600 -0.045 0.000 1.015 217 E CA -0.403 55.993 56.400 -0.006 0.000 0.906 217 E CB 0.685 30.409 29.700 0.041 0.000 0.979 217 E HN 0.635 nan 8.360 nan 0.000 0.443 218 S N 4.523 120.137 115.700 -0.145 0.000 2.563 218 S HA -0.022 4.448 4.470 -0.000 0.000 0.284 218 S C -0.198 174.364 174.600 -0.064 0.000 1.331 218 S CA -0.318 57.713 58.200 -0.280 0.000 1.047 218 S CB 0.794 63.604 63.200 -0.651 0.000 0.859 218 S HN 0.679 nan 8.310 nan 0.000 0.514 219 H N 0.756 119.694 119.070 -0.221 0.000 2.974 219 H HA 0.357 4.913 4.556 -0.000 0.000 0.366 219 H C 1.112 176.481 175.328 0.069 0.000 1.155 219 H CA 0.025 56.075 56.048 0.003 0.000 1.186 219 H CB 1.484 31.223 29.762 -0.040 0.000 1.799 219 H HN 0.724 nan 8.280 nan 0.000 0.541 220 G N 2.006 110.849 108.800 0.070 0.000 2.469 220 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 220 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 220 G C 1.447 176.531 174.900 0.307 0.000 1.136 220 G CA 0.904 46.172 45.100 0.281 0.000 0.759 220 G HN 0.662 nan 8.290 nan 0.000 0.562 221 G N 0.941 110.002 108.800 0.435 0.000 2.414 221 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 221 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 221 G C 2.238 177.092 174.900 -0.076 0.000 1.188 221 G CA 1.881 46.916 45.100 -0.108 0.000 0.783 221 G HN 0.664 nan 8.290 nan 0.000 0.537 222 S N 0.100 115.805 115.700 0.009 0.000 2.402 222 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 222 S C 2.226 176.810 174.600 -0.028 0.000 1.021 222 S CA 1.882 60.051 58.200 -0.052 0.000 0.974 222 S CB -0.684 62.469 63.200 -0.080 0.000 0.800 222 S HN 0.276 nan 8.310 nan 0.000 0.484 223 T N 2.042 116.590 114.554 -0.010 0.000 2.746 223 T HA 0.000 4.350 4.350 -0.000 0.000 0.267 223 T C 1.279 175.991 174.700 0.020 0.000 1.039 223 T CA 1.418 63.491 62.100 -0.045 0.000 1.142 223 T CB -0.566 68.261 68.868 -0.067 0.000 0.866 223 T HN 0.497 nan 8.240 nan 0.000 0.444 224 F N 1.628 121.563 119.950 -0.024 0.000 2.075 224 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 224 F C 2.458 178.204 175.800 -0.090 0.000 1.113 224 F CA 0.794 58.773 58.000 -0.035 0.000 1.218 224 F CB -0.941 38.080 39.000 0.034 0.000 0.984 224 F HN 0.154 nan 8.300 nan 0.000 0.472 225 C N 1.130 120.313 119.300 -0.195 0.000 2.398 225 C HA -0.159 4.301 4.460 -0.000 0.000 0.276 225 C C 3.106 178.017 174.990 -0.131 0.000 1.222 225 C CA 1.361 60.217 59.018 -0.270 0.000 1.746 225 C CB -2.002 25.708 27.740 -0.050 0.000 2.039 225 C HN 0.765 nan 8.230 nan 0.000 0.470 226 G N 0.609 109.376 108.800 -0.056 0.000 2.453 226 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.215 226 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.215 226 G C 1.363 176.269 174.900 0.011 0.000 1.201 226 G CA 0.890 46.004 45.100 0.024 0.000 0.784 226 G HN 0.365 nan 8.290 nan 0.000 0.545 227 I N 2.077 122.624 120.570 -0.039 0.000 2.179 227 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 227 I C 3.309 179.370 176.117 -0.094 0.000 1.088 227 I CA 1.263 62.551 61.300 -0.021 0.000 1.357 227 I CB -1.464 36.516 38.000 -0.034 0.000 1.051 227 I HN 0.264 nan 8.210 nan 0.000 0.409 228 A N 0.338 122.977 122.820 -0.300 0.000 1.940 228 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 228 A C 2.603 180.179 177.584 -0.013 0.000 1.176 228 A CA 2.189 54.062 52.037 -0.274 0.000 0.631 228 A CB -0.782 17.744 19.000 -0.790 0.000 0.814 228 A HN 0.436 nan 8.150 nan 0.000 0.446 229 S N -0.177 115.554 115.700 0.051 0.000 2.356 229 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 229 S C 1.833 176.483 174.600 0.083 0.000 1.032 229 S CA 1.455 59.731 58.200 0.127 0.000 1.005 229 S CB -0.454 62.834 63.200 0.147 0.000 0.867 229 S HN 0.525 nan 8.310 nan 0.000 0.449 230 L N 0.654 121.902 121.223 0.040 0.000 2.046 230 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 230 L C 2.610 179.480 176.870 0.001 0.000 1.077 230 L CA 0.935 55.776 54.840 0.002 0.000 0.747 230 L CB -0.778 41.285 42.059 0.007 0.000 0.896 230 L HN 0.420 nan 8.230 nan 0.000 0.432 231 C N -0.490 118.822 119.300 0.020 0.000 2.429 231 C HA -0.154 4.306 4.460 -0.000 0.000 0.277 231 C C 2.656 177.674 174.990 0.047 0.000 1.262 231 C CA 0.202 59.237 59.018 0.029 0.000 1.733 231 C CB -0.764 26.992 27.740 0.026 0.000 2.010 231 C HN 0.398 nan 8.230 nan 0.000 0.483 232 L N 0.158 121.415 121.223 0.056 0.000 2.131 232 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 232 L C 2.273 179.304 176.870 0.269 0.000 1.092 232 L CA 1.780 56.678 54.840 0.097 0.000 0.759 232 L CB -0.661 41.456 42.059 0.097 0.000 0.903 232 L HN 0.377 nan 8.230 nan 0.000 0.435 233 M N -1.614 117.987 119.600 0.002 0.000 2.556 233 M HA 0.214 4.694 4.480 -0.000 0.000 0.245 233 M C 1.166 177.323 176.300 -0.238 0.000 1.128 233 M CA 0.628 55.669 55.300 -0.431 0.000 1.069 233 M CB -0.072 32.233 32.600 -0.492 0.000 1.469 233 M HN 0.301 nan 8.290 nan 0.000 0.494 234 G N 2.300 111.065 108.800 -0.059 0.000 2.314 234 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.292 234 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.292 234 G C 0.232 175.094 174.900 -0.063 0.000 1.059 234 G CA 0.335 45.420 45.100 -0.025 0.000 0.982 234 G HN 0.557 nan 8.290 nan 0.000 0.505 235 K N -0.724 119.632 120.400 -0.073 0.000 2.644 235 K HA 0.334 4.654 4.320 -0.000 0.000 0.198 235 K C 1.963 178.526 176.600 -0.061 0.000 1.113 235 K CA -0.538 55.700 56.287 -0.082 0.000 1.073 235 K CB 0.339 32.762 32.500 -0.128 0.000 0.811 235 K HN 0.322 nan 8.250 nan 0.000 0.508 236 L N 1.259 122.473 121.223 -0.015 0.000 1.955 236 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 236 L C 1.657 178.553 176.870 0.043 0.000 1.072 236 L CA 2.000 56.860 54.840 0.034 0.000 0.755 236 L CB 0.040 42.139 42.059 0.067 0.000 0.888 236 L HN 0.279 nan 8.230 nan 0.000 0.432 237 E N -0.317 119.905 120.200 0.038 0.000 2.209 237 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 237 E C 1.954 178.561 176.600 0.012 0.000 0.993 237 E CA 1.370 57.794 56.400 0.041 0.000 0.819 237 E CB 0.000 29.720 29.700 0.032 0.000 0.745 237 E HN 0.470 nan 8.360 nan 0.000 0.477 238 E N -0.365 119.820 120.200 -0.025 0.000 2.158 238 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 238 E C 1.636 178.181 176.600 -0.091 0.000 0.982 238 E CA 0.882 57.253 56.400 -0.049 0.000 0.823 238 E CB 0.307 29.970 29.700 -0.062 0.000 0.766 238 E HN 0.127 nan 8.360 nan 0.000 0.468 239 V N 0.316 120.135 119.914 -0.160 0.000 2.500 239 V HA 0.026 4.146 4.120 -0.000 0.000 0.243 239 V C 0.712 176.572 176.094 -0.390 0.000 1.039 239 V CA 0.920 63.019 62.300 -0.334 0.000 1.053 239 V CB -0.135 31.369 31.823 -0.532 0.000 0.695 239 V HN 0.102 nan 8.190 nan 0.000 0.463 240 F N 0.523 120.465 119.950 -0.013 0.000 2.469 240 F HA 0.478 5.005 4.527 -0.000 0.000 0.332 240 F C 0.904 176.701 175.800 -0.005 0.000 1.103 240 F CA -0.738 57.255 58.000 -0.012 0.000 0.979 240 F CB 1.567 40.560 39.000 -0.013 0.000 1.137 240 F HN -0.007 nan 8.300 nan 0.000 0.463 241 S N 1.044 116.870 115.700 0.211 0.000 2.608 241 S HA 0.049 4.519 4.470 -0.000 0.000 0.261 241 S C 1.101 175.760 174.600 0.099 0.000 1.314 241 S CA -0.414 57.853 58.200 0.113 0.000 0.992 241 S CB 1.148 64.397 63.200 0.082 0.000 0.935 241 S HN 0.875 nan 8.310 nan 0.000 0.564 242 E N 0.650 120.888 120.200 0.064 0.000 2.110 242 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 242 E C 1.923 178.545 176.600 0.038 0.000 0.988 242 E CA 1.257 57.687 56.400 0.050 0.000 0.804 242 E CB -0.166 29.556 29.700 0.038 0.000 0.745 242 E HN 0.761 nan 8.360 nan 0.000 0.458 243 K N 0.504 120.924 120.400 0.035 0.000 2.057 243 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 243 K C 1.953 178.559 176.600 0.009 0.000 1.050 243 K CA 1.633 57.933 56.287 0.022 0.000 0.935 243 K CB 0.100 32.613 32.500 0.022 0.000 0.715 243 K HN 0.150 nan 8.250 nan 0.000 0.439 244 E N 0.544 120.756 120.200 0.019 0.000 2.051 244 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 244 E C 2.087 178.622 176.600 -0.108 0.000 0.991 244 E CA 1.228 57.607 56.400 -0.034 0.000 0.799 244 E CB -0.133 29.596 29.700 0.048 0.000 0.748 244 E HN 0.291 nan 8.360 nan 0.000 0.449 245 L N 1.116 122.316 121.223 -0.038 0.000 2.131 245 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 245 L C 1.974 178.830 176.870 -0.024 0.000 1.092 245 L CA 1.145 55.960 54.840 -0.042 0.000 0.759 245 L CB -0.455 41.628 42.059 0.041 0.000 0.903 245 L HN 0.186 nan 8.230 nan 0.000 0.435 246 N N -0.499 118.198 118.700 -0.005 0.000 2.188 246 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 246 N C 1.888 177.401 175.510 0.005 0.000 1.018 246 N CA 0.673 53.728 53.050 0.008 0.000 0.858 246 N CB 0.033 38.526 38.487 0.009 0.000 0.989 246 N HN 0.282 nan 8.380 nan 0.000 0.426 247 R N 0.646 121.136 120.500 -0.016 0.000 2.090 247 R HA 0.028 4.368 4.340 -0.000 0.000 0.228 247 R C 2.057 178.361 176.300 0.007 0.000 1.110 247 R CA 0.815 56.911 56.100 -0.007 0.000 0.973 247 R CB -0.241 30.041 30.300 -0.031 0.000 0.869 247 R HN 0.272 nan 8.270 nan 0.000 0.440 248 I N 1.118 121.649 120.570 -0.065 0.000 2.252 248 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 248 I C 2.100 178.265 176.117 0.080 0.000 1.102 248 I CA 1.409 62.673 61.300 -0.060 0.000 1.385 248 I CB -0.204 37.661 38.000 -0.226 0.000 1.064 248 I HN 0.116 nan 8.210 nan 0.000 0.414 249 K N 0.406 120.840 120.400 0.057 0.000 2.063 249 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 249 K C 2.250 178.918 176.600 0.114 0.000 1.048 249 K CA 1.405 57.750 56.287 0.097 0.000 0.928 249 K CB -0.237 32.310 32.500 0.078 0.000 0.713 249 K HN 0.053 nan 8.250 nan 0.000 0.442 250 R N 0.597 121.151 120.500 0.090 0.000 2.091 250 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 250 R C 1.830 178.185 176.300 0.091 0.000 1.136 250 R CA 1.680 57.823 56.100 0.071 0.000 0.959 250 R CB -0.808 29.525 30.300 0.054 0.000 0.856 250 R HN 0.400 nan 8.270 nan 0.000 0.437 251 W N -0.233 121.052 121.300 -0.025 0.000 2.358 251 W HA -0.214 4.446 4.660 -0.000 0.000 0.303 251 W C 2.007 178.532 176.519 0.011 0.000 1.208 251 W CA 1.717 59.045 57.345 -0.027 0.000 1.274 251 W CB -0.496 28.924 29.460 -0.066 0.000 1.138 251 W HN 0.157 nan 8.180 nan 0.000 0.515 252 C N -0.366 119.118 119.300 0.307 0.000 2.473 252 C HA -0.190 4.270 4.460 -0.000 0.000 0.279 252 C C 2.590 177.631 174.990 0.084 0.000 1.250 252 C CA 1.001 60.154 59.018 0.224 0.000 1.713 252 C CB -1.589 26.322 27.740 0.285 0.000 2.066 252 C HN 0.424 nan 8.230 nan 0.000 0.474 253 I N 0.758 121.388 120.570 0.099 0.000 2.530 253 I HA -0.183 3.986 4.170 -0.000 0.000 0.257 253 I C 2.095 178.190 176.117 -0.037 0.000 1.179 253 I CA 1.599 62.948 61.300 0.082 0.000 1.440 253 I CB -0.182 37.862 38.000 0.074 0.000 1.087 253 I HN 0.249 nan 8.210 nan 0.000 0.440 254 M N -0.478 119.046 119.600 -0.126 0.000 2.619 254 M HA 0.016 4.496 4.480 -0.000 0.000 0.251 254 M C 1.628 177.756 176.300 -0.286 0.000 1.106 254 M CA 0.747 55.923 55.300 -0.207 0.000 1.086 254 M CB -0.821 31.637 32.600 -0.237 0.000 1.465 254 M HN 0.172 nan 8.290 nan 0.000 0.506 255 R N 0.237 120.573 120.500 -0.273 0.000 2.236 255 R HA 0.060 4.400 4.340 -0.000 0.000 0.208 255 R C 0.876 176.849 176.300 -0.546 0.000 1.036 255 R CA 0.164 56.087 56.100 -0.295 0.000 1.001 255 R CB -0.459 29.818 30.300 -0.039 0.000 0.896 255 R HN 0.530 nan 8.270 nan 0.000 0.464 256 Q N 1.213 120.675 119.800 -0.564 0.000 2.295 256 Q HA 0.001 4.341 4.340 -0.000 0.000 0.259 256 Q C 0.187 175.821 176.000 -0.610 0.000 0.976 256 Q CA 0.015 55.267 55.803 -0.919 0.000 0.923 256 Q CB 0.906 29.090 28.738 -0.925 0.000 1.185 256 Q HN -0.022 nan 8.270 nan 0.000 0.410 257 Q N 2.651 122.093 119.800 -0.597 0.000 2.471 257 Q HA 0.114 4.454 4.340 -0.000 0.000 0.241 257 Q C 0.243 176.063 176.000 -0.300 0.000 0.886 257 Q CA 1.466 57.024 55.803 -0.409 0.000 0.953 257 Q CB 0.616 29.110 28.738 -0.407 0.000 1.108 257 Q HN 0.903 nan 8.270 nan 0.000 0.575 258 N N -1.489 117.012 118.700 -0.332 0.000 2.532 258 N HA 0.020 4.760 4.740 -0.000 0.000 0.324 258 N C 0.844 176.231 175.510 -0.205 0.000 0.609 258 N CA 0.324 53.262 53.050 -0.186 0.000 1.102 258 N CB -0.236 38.199 38.487 -0.086 0.000 2.059 258 N HN 0.081 nan 8.380 nan 0.000 1.570 259 G N -0.866 107.742 108.800 -0.321 0.000 2.574 259 G HA2 0.567 4.527 3.960 -0.000 0.000 0.248 259 G HA3 0.567 4.527 3.960 -0.000 0.000 0.248 259 G C -1.476 173.226 174.900 -0.331 0.000 1.422 259 G CA -0.264 44.681 45.100 -0.257 0.000 1.051 259 G HN 0.150 nan 8.290 nan 0.000 0.560 260 Y N -0.554 119.667 120.300 -0.132 0.000 2.462 260 Y HA 0.425 4.975 4.550 -0.000 0.000 0.346 260 Y C 0.581 176.490 175.900 0.015 0.000 0.976 260 Y CA -0.858 57.199 58.100 -0.072 0.000 1.044 260 Y CB 1.764 40.269 38.460 0.074 0.000 1.230 260 Y HN 0.714 nan 8.280 nan 0.000 0.455 261 H N -1.271 117.779 119.070 -0.034 0.000 2.595 261 H HA 0.619 5.175 4.556 -0.000 0.000 0.346 261 H C 0.432 175.440 175.328 -0.533 0.000 1.181 261 H CA -0.868 55.059 56.048 -0.202 0.000 1.242 261 H CB 2.018 31.665 29.762 -0.192 0.000 1.652 261 H HN 0.822 nan 8.280 nan 0.000 0.548 262 G N 0.267 108.528 108.800 -0.898 0.000 2.777 262 G HA2 0.118 4.078 3.960 -0.000 0.000 0.211 262 G HA3 0.118 4.078 3.960 -0.000 0.000 0.211 262 G C 0.365 174.840 174.900 -0.708 0.000 1.149 262 G CA -0.244 44.118 45.100 -1.231 0.000 0.785 262 G HN 0.555 nan 8.290 nan 0.000 0.536 263 R N -0.715 119.367 120.500 -0.696 0.000 2.680 263 R HA 0.327 4.667 4.340 -0.000 0.000 0.269 263 R C -3.154 172.622 176.300 -0.873 0.000 1.026 263 R CA -1.874 53.923 56.100 -0.506 0.000 0.889 263 R CB 1.768 31.914 30.300 -0.256 0.000 1.241 263 R HN -0.148 nan 8.270 nan 0.000 0.463 264 P HA -0.057 nan 4.420 nan 0.000 0.265 264 P C -0.533 176.588 177.300 -0.298 0.000 1.187 264 P CA 0.340 63.206 63.100 -0.391 0.000 0.766 264 P CB 0.339 31.946 31.700 -0.154 0.000 0.820 265 N N -0.709 117.902 118.700 -0.148 0.000 2.741 265 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 265 N C -0.397 175.059 175.510 -0.090 0.000 1.115 265 N CA 1.305 54.313 53.050 -0.070 0.000 0.724 265 N CB -0.747 37.711 38.487 -0.049 0.000 1.090 265 N HN 0.489 nan 8.380 nan 0.000 0.558 266 K N 0.543 120.840 120.400 -0.172 0.000 2.259 266 K HA 0.457 4.776 4.320 -0.000 0.000 0.249 266 K C -2.230 174.397 176.600 0.045 0.000 0.942 266 K CA -1.490 54.737 56.287 -0.100 0.000 0.816 266 K CB 2.113 34.489 32.500 -0.207 0.000 1.155 266 K HN -0.092 nan 8.250 nan 0.000 0.428 267 P HA -0.012 nan 4.420 nan 0.000 0.269 267 P C 0.245 177.653 177.300 0.179 0.000 1.209 267 P CA -0.382 62.760 63.100 0.069 0.000 0.776 267 P CB 0.479 32.163 31.700 -0.027 0.000 0.876 268 V N -0.652 119.307 119.914 0.076 0.000 3.139 268 V HA 0.320 4.440 4.120 -0.000 0.000 0.307 268 V C 0.139 176.446 176.094 0.354 0.000 1.095 268 V CA 0.082 62.417 62.300 0.057 0.000 1.160 268 V CB 0.413 32.010 31.823 -0.377 0.000 1.003 268 V HN 0.613 nan 8.190 nan 0.000 0.489 269 D N 1.593 122.254 120.400 0.434 0.000 2.936 269 D HA 0.296 4.936 4.640 -0.000 0.000 0.238 269 D C 0.857 177.476 176.300 0.532 0.000 1.248 269 D CA -0.078 54.266 54.000 0.574 0.000 0.903 269 D CB 2.362 43.568 40.800 0.675 0.000 1.544 269 D HN 0.685 nan 8.370 nan 0.000 0.543 270 T N 1.860 116.760 114.554 0.576 0.000 2.649 270 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 270 T C 2.041 176.861 174.700 0.201 0.000 1.036 270 T CA 2.279 64.651 62.100 0.454 0.000 1.157 270 T CB -0.616 68.456 68.868 0.341 0.000 0.861 270 T HN 0.783 nan 8.240 nan 0.000 0.445 271 C N 0.392 119.759 119.300 0.112 0.000 2.409 271 C HA -0.061 4.399 4.460 -0.000 0.000 0.284 271 C C 2.201 176.907 174.990 -0.474 0.000 1.354 271 C CA -0.167 58.663 59.018 -0.314 0.000 1.787 271 C CB -2.117 25.301 27.740 -0.536 0.000 1.900 271 C HN 0.508 nan 8.230 nan 0.000 0.520 272 Y N 1.910 122.293 120.300 0.138 0.000 2.571 272 Y HA 0.024 4.574 4.550 -0.000 0.000 0.294 272 Y C 2.782 178.639 175.900 -0.071 0.000 1.141 272 Y CA 1.319 59.514 58.100 0.159 0.000 1.308 272 Y CB -0.571 38.038 38.460 0.249 0.000 1.002 272 Y HN 0.346 nan 8.280 nan 0.000 0.551 273 S N -0.505 115.191 115.700 -0.007 0.000 2.474 273 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 273 S C 1.569 175.962 174.600 -0.345 0.000 0.997 273 S CA 0.927 59.020 58.200 -0.180 0.000 0.949 273 S CB -0.327 62.877 63.200 0.006 0.000 0.766 273 S HN 0.546 nan 8.310 nan 0.000 0.517 274 F N 0.081 119.740 119.950 -0.484 0.000 2.390 274 F HA 0.231 4.758 4.527 -0.000 0.000 0.281 274 F C 1.548 177.018 175.800 -0.551 0.000 1.016 274 F CA -0.092 57.552 58.000 -0.593 0.000 1.286 274 F CB -0.712 37.862 39.000 -0.710 0.000 1.134 274 F HN 0.147 nan 8.300 nan 0.000 0.597 275 W N 0.557 121.455 121.300 -0.669 0.000 2.301 275 W HA -0.256 4.404 4.660 -0.000 0.000 0.325 275 W C 2.344 178.649 176.519 -0.356 0.000 1.250 275 W CA 1.638 58.592 57.345 -0.651 0.000 1.261 275 W CB -0.947 28.325 29.460 -0.312 0.000 1.157 275 W HN -0.145 nan 8.180 nan 0.000 0.473 276 V N 0.252 120.188 119.914 0.036 0.000 2.346 276 V HA -0.098 4.022 4.120 -0.000 0.000 0.244 276 V C 2.388 178.348 176.094 -0.223 0.000 1.037 276 V CA 1.939 64.242 62.300 0.005 0.000 1.029 276 V CB -1.557 30.318 31.823 0.086 0.000 0.663 276 V HN 0.387 nan 8.190 nan 0.000 0.454 277 G N 0.073 108.550 108.800 -0.539 0.000 2.469 277 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.219 277 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.219 277 G C 1.737 176.252 174.900 -0.641 0.000 1.150 277 G CA 1.186 45.907 45.100 -0.631 0.000 0.763 277 G HN 0.602 nan 8.290 nan 0.000 0.561 278 A N -0.013 122.404 122.820 -0.671 0.000 1.969 278 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 278 A C 2.522 180.011 177.584 -0.158 0.000 1.169 278 A CA 2.334 54.060 52.037 -0.519 0.000 0.635 278 A CB -0.712 17.732 19.000 -0.927 0.000 0.810 278 A HN 0.306 nan 8.150 nan 0.000 0.445 279 T N 0.433 114.963 114.554 -0.041 0.000 2.737 279 T HA -0.046 4.304 4.350 -0.000 0.000 0.265 279 T C 1.799 176.529 174.700 0.050 0.000 1.038 279 T CA 1.352 63.488 62.100 0.060 0.000 1.144 279 T CB -0.358 68.591 68.868 0.134 0.000 0.866 279 T HN 0.363 nan 8.240 nan 0.000 0.434 280 L N 0.515 121.777 121.223 0.066 0.000 2.083 280 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 280 L C 2.619 179.580 176.870 0.152 0.000 1.083 280 L CA 1.162 56.100 54.840 0.164 0.000 0.752 280 L CB -0.375 41.873 42.059 0.315 0.000 0.899 280 L HN 0.160 nan 8.230 nan 0.000 0.433 281 K N 0.692 121.115 120.400 0.038 0.000 2.025 281 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 281 K C 1.986 178.597 176.600 0.018 0.000 1.049 281 K CA 1.389 57.685 56.287 0.015 0.000 0.933 281 K CB -0.299 32.103 32.500 -0.163 0.000 0.714 281 K HN 0.129 nan 8.250 nan 0.000 0.438 282 L N 0.394 121.615 121.223 -0.002 0.000 2.127 282 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 282 L C 1.730 178.623 176.870 0.038 0.000 1.089 282 L CA 0.897 55.742 54.840 0.009 0.000 0.757 282 L CB -0.287 41.772 42.059 0.000 0.000 0.899 282 L HN 0.193 nan 8.230 nan 0.000 0.434 283 L N -0.488 120.771 121.223 0.061 0.000 2.612 283 L HA 0.027 4.367 4.340 -0.000 0.000 0.230 283 L C 0.583 177.511 176.870 0.096 0.000 1.140 283 L CA 0.036 54.923 54.840 0.079 0.000 0.896 283 L CB -0.262 41.850 42.059 0.089 0.000 1.065 283 L HN 0.201 nan 8.230 nan 0.000 0.447 284 K N 0.665 121.118 120.400 0.088 0.000 3.071 284 K HA -0.203 4.117 4.320 -0.000 0.000 0.265 284 K C 0.637 177.302 176.600 0.107 0.000 1.060 284 K CA 1.017 57.355 56.287 0.085 0.000 0.767 284 K CB -1.511 31.033 32.500 0.072 0.000 1.241 284 K HN 0.627 nan 8.250 nan 0.000 0.486 285 I N -4.739 115.922 120.570 0.152 0.000 4.219 285 I HA 0.167 4.337 4.170 -0.000 0.000 0.329 285 I C 1.230 177.450 176.117 0.172 0.000 1.427 285 I CA -0.659 60.764 61.300 0.205 0.000 1.151 285 I CB 0.093 38.296 38.000 0.339 0.000 1.369 285 I HN -0.005 nan 8.210 nan 0.000 0.521 286 F N 3.509 123.485 119.950 0.043 0.000 2.269 286 F HA -0.191 4.336 4.527 -0.000 0.000 0.301 286 F C 2.557 178.446 175.800 0.149 0.000 1.082 286 F CA 2.388 60.446 58.000 0.097 0.000 1.360 286 F CB -0.067 38.964 39.000 0.052 0.000 1.041 286 F HN 0.386 nan 8.300 nan 0.000 0.512 287 Q N -1.200 118.532 119.800 -0.113 0.000 2.297 287 Q HA -0.252 4.088 4.340 -0.000 0.000 0.208 287 Q C 1.188 176.895 176.000 -0.489 0.000 0.981 287 Q CA 1.942 57.529 55.803 -0.361 0.000 0.876 287 Q CB -1.099 27.323 28.738 -0.527 0.000 0.921 287 Q HN 0.613 nan 8.270 nan 0.000 0.446 288 Y N 2.241 122.481 120.300 -0.100 0.000 2.466 288 Y HA 0.116 4.666 4.550 -0.000 0.000 0.272 288 Y C 1.173 177.006 175.900 -0.112 0.000 1.169 288 Y CA -0.009 58.027 58.100 -0.107 0.000 1.285 288 Y CB 0.413 38.844 38.460 -0.050 0.000 1.078 288 Y HN 0.163 nan 8.280 nan 0.000 0.523 289 T N -1.701 112.831 114.554 -0.037 0.000 2.816 289 T HA 0.051 4.401 4.350 -0.000 0.000 0.282 289 T C 0.098 174.799 174.700 0.001 0.000 0.993 289 T CA -0.951 61.139 62.100 -0.017 0.000 0.994 289 T CB 1.102 69.931 68.868 -0.065 0.000 1.025 289 T HN 0.095 nan 8.240 nan 0.000 0.529 290 N N 0.698 119.420 118.700 0.037 0.000 2.415 290 N HA 0.148 4.888 4.740 -0.000 0.000 0.246 290 N C 0.338 175.974 175.510 0.211 0.000 1.078 290 N CA -0.444 52.641 53.050 0.059 0.000 0.942 290 N CB -0.104 38.385 38.487 0.002 0.000 1.140 290 N HN 0.712 nan 8.380 nan 0.000 0.501 291 F N 1.561 121.456 119.950 -0.091 0.000 2.113 291 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 291 F C 1.966 177.774 175.800 0.013 0.000 1.103 291 F CA 0.361 58.334 58.000 -0.044 0.000 1.248 291 F CB 0.364 39.334 39.000 -0.051 0.000 0.999 291 F HN 0.428 nan 8.300 nan 0.000 0.475 292 E N 0.973 121.299 120.200 0.210 0.000 2.058 292 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 292 E C 1.892 178.555 176.600 0.105 0.000 0.997 292 E CA 1.236 57.714 56.400 0.129 0.000 0.801 292 E CB -0.536 29.217 29.700 0.088 0.000 0.746 292 E HN 0.416 nan 8.360 nan 0.000 0.450 293 K N 0.620 121.073 120.400 0.087 0.000 2.097 293 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 293 K C 2.021 178.690 176.600 0.114 0.000 1.049 293 K CA 1.149 57.480 56.287 0.074 0.000 0.933 293 K CB -0.126 32.387 32.500 0.021 0.000 0.717 293 K HN -0.010 nan 8.250 nan 0.000 0.442 294 N N 1.602 120.377 118.700 0.125 0.000 2.080 294 N HA -0.175 4.565 4.740 -0.000 0.000 0.189 294 N C 1.736 177.357 175.510 0.185 0.000 1.036 294 N CA 1.380 54.545 53.050 0.191 0.000 0.846 294 N CB -0.036 38.602 38.487 0.252 0.000 1.015 294 N HN 0.049 nan 8.380 nan 0.000 0.423 295 R N 0.019 120.589 120.500 0.116 0.000 2.081 295 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 295 R C 1.486 177.847 176.300 0.102 0.000 1.131 295 R CA 1.621 57.766 56.100 0.076 0.000 0.960 295 R CB -0.227 30.106 30.300 0.054 0.000 0.856 295 R HN 0.269 nan 8.270 nan 0.000 0.436 296 N N -0.168 118.601 118.700 0.115 0.000 2.104 296 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 296 N C 1.405 176.981 175.510 0.109 0.000 1.024 296 N CA 1.416 54.529 53.050 0.106 0.000 0.853 296 N CB -0.614 37.933 38.487 0.099 0.000 1.008 296 N HN 0.319 nan 8.380 nan 0.000 0.424 297 Y N 1.626 121.975 120.300 0.081 0.000 2.114 297 Y HA -0.073 4.477 4.550 -0.000 0.000 0.284 297 Y C 2.158 178.136 175.900 0.130 0.000 1.143 297 Y CA 1.373 59.532 58.100 0.099 0.000 1.135 297 Y CB -0.498 38.017 38.460 0.093 0.000 0.980 297 Y HN -0.029 nan 8.280 nan 0.000 0.499 298 I N -0.016 120.593 120.570 0.066 0.000 2.194 298 I HA -0.384 3.786 4.170 -0.000 0.000 0.246 298 I C 2.367 178.530 176.117 0.076 0.000 1.093 298 I CA 1.646 62.944 61.300 -0.003 0.000 1.355 298 I CB -0.609 37.365 38.000 -0.044 0.000 1.046 298 I HN 0.305 nan 8.210 nan 0.000 0.413 299 L N 0.485 121.782 121.223 0.124 0.000 2.093 299 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 299 L C 2.770 179.699 176.870 0.098 0.000 1.085 299 L CA 1.511 56.486 54.840 0.225 0.000 0.755 299 L CB -0.633 41.533 42.059 0.178 0.000 0.904 299 L HN 0.385 nan 8.230 nan 0.000 0.435 300 S N -1.263 114.417 115.700 -0.032 0.000 2.500 300 S HA -0.151 4.319 4.470 -0.000 0.000 0.239 300 S C 1.676 176.226 174.600 -0.083 0.000 0.989 300 S CA 1.338 59.494 58.200 -0.074 0.000 0.951 300 S CB -0.746 62.380 63.200 -0.123 0.000 0.759 300 S HN 0.582 nan 8.310 nan 0.000 0.523 301 T N -1.894 112.618 114.554 -0.069 0.000 3.092 301 T HA 0.257 4.607 4.350 -0.000 0.000 0.258 301 T C 0.284 175.027 174.700 0.073 0.000 1.031 301 T CA -0.554 61.553 62.100 0.012 0.000 0.925 301 T CB -0.195 68.684 68.868 0.018 0.000 1.036 301 T HN 0.496 nan 8.240 nan 0.000 0.544 302 Q N 1.635 121.439 119.800 0.006 0.000 2.314 302 Q HA 0.126 4.466 4.340 -0.000 0.000 0.258 302 Q C -0.883 174.976 176.000 -0.235 0.000 0.954 302 Q CA -0.412 55.181 55.803 -0.350 0.000 0.890 302 Q CB 0.647 29.204 28.738 -0.302 0.000 1.210 302 Q HN 0.273 nan 8.270 nan 0.000 0.410 303 D N 3.827 124.055 120.400 -0.285 0.000 2.428 303 D HA 0.092 4.732 4.640 -0.000 0.000 0.221 303 D C 0.314 176.491 176.300 -0.206 0.000 1.123 303 D CA -0.071 53.831 54.000 -0.163 0.000 0.869 303 D CB 0.595 41.338 40.800 -0.096 0.000 1.032 303 D HN 0.608 nan 8.370 nan 0.000 0.506 304 R N 2.566 122.967 120.500 -0.166 0.000 2.285 304 R HA -0.051 4.289 4.340 -0.000 0.000 0.213 304 R C 1.564 177.769 176.300 -0.158 0.000 1.068 304 R CA 0.193 56.185 56.100 -0.180 0.000 1.004 304 R CB 0.409 30.636 30.300 -0.123 0.000 0.873 304 R HN 0.438 nan 8.270 nan 0.000 0.467 305 L N 0.314 121.466 121.223 -0.118 0.000 2.187 305 L HA 0.008 4.348 4.340 -0.000 0.000 0.197 305 L C 2.073 178.887 176.870 -0.093 0.000 1.090 305 L CA 1.404 56.188 54.840 -0.093 0.000 0.781 305 L CB -0.456 41.566 42.059 -0.062 0.000 0.956 305 L HN 0.096 nan 8.230 nan 0.000 0.463 306 V N -1.084 118.792 119.914 -0.063 0.000 3.354 306 V HA 0.446 4.566 4.120 -0.000 0.000 0.258 306 V C 0.872 177.003 176.094 0.062 0.000 1.159 306 V CA 0.735 63.027 62.300 -0.013 0.000 1.125 306 V CB -0.173 31.662 31.823 0.020 0.000 0.774 306 V HN 0.653 nan 8.190 nan 0.000 0.464 307 G N -0.851 107.907 108.800 -0.070 0.000 2.655 307 G HA2 0.406 4.366 3.960 -0.000 0.000 0.680 307 G HA3 0.406 4.366 3.960 -0.000 0.000 0.680 307 G C 0.565 175.257 174.900 -0.347 0.000 1.302 307 G CA -0.288 44.689 45.100 -0.205 0.000 0.872 307 G HN 2.389 nan 8.290 nan 0.000 0.540 308 G N -2.010 106.444 108.800 -0.577 0.000 2.796 308 G HA2 0.349 4.309 3.960 -0.000 0.000 0.226 308 G HA3 0.349 4.309 3.960 -0.000 0.000 0.226 308 G C -0.358 174.067 174.900 -0.792 0.000 1.381 308 G CA 0.407 44.772 45.100 -1.225 0.000 0.867 308 G HN 1.832 nan 8.290 nan 0.000 0.552 309 F N -0.193 119.521 119.950 -0.393 0.000 2.620 309 F HA 0.834 5.361 4.527 -0.000 0.000 0.320 309 F C 0.801 176.564 175.800 -0.062 0.000 1.069 309 F CA -0.013 57.895 58.000 -0.154 0.000 0.953 309 F CB 2.039 40.967 39.000 -0.120 0.000 1.322 309 F HN 1.009 nan 8.300 nan 0.000 0.479 310 A N 0.843 123.751 122.820 0.145 0.000 2.344 310 A HA 0.553 4.873 4.320 -0.000 0.000 0.307 310 A C 0.744 178.236 177.584 -0.155 0.000 1.151 310 A CA -0.606 51.419 52.037 -0.020 0.000 0.842 310 A CB 1.372 20.373 19.000 0.002 0.000 1.350 310 A HN 0.892 nan 8.150 nan 0.000 0.459 311 K N -0.816 119.214 120.400 -0.617 0.000 2.103 311 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 311 K C -0.367 176.196 176.600 -0.062 0.000 1.052 311 K CA 0.720 56.658 56.287 -0.581 0.000 0.945 311 K CB -0.017 31.864 32.500 -1.032 0.000 0.722 311 K HN 0.577 nan 8.250 nan 0.000 0.443 312 W N 1.677 123.014 121.300 0.060 0.000 2.902 312 W HA 0.410 5.070 4.660 -0.000 0.000 0.346 312 W C -2.593 173.950 176.519 0.039 0.000 1.139 312 W CA -3.174 54.251 57.345 0.134 0.000 1.139 312 W CB 0.232 29.764 29.460 0.120 0.000 1.439 312 W HN -0.176 nan 8.180 nan 0.000 0.558 313 P HA -0.026 nan 4.420 nan 0.000 0.272 313 P C -0.262 177.118 177.300 0.133 0.000 1.223 313 P CA 0.465 63.630 63.100 0.109 0.000 0.784 313 P CB 0.711 32.443 31.700 0.052 0.000 0.923 314 D N -1.653 118.801 120.400 0.089 0.000 2.746 314 D HA -0.135 4.505 4.640 -0.000 0.000 0.241 314 D C -0.204 176.159 176.300 0.104 0.000 1.140 314 D CA 1.221 55.273 54.000 0.086 0.000 0.707 314 D CB -1.633 39.209 40.800 0.069 0.000 1.034 314 D HN 0.409 nan 8.370 nan 0.000 0.423 315 S N -1.076 114.689 115.700 0.109 0.000 2.570 315 S HA 0.384 4.854 4.470 -0.000 0.000 0.270 315 S C -0.848 173.829 174.600 0.128 0.000 1.149 315 S CA -0.722 57.518 58.200 0.066 0.000 0.837 315 S CB 1.196 64.465 63.200 0.115 0.000 1.124 315 S HN 0.260 nan 8.310 nan 0.000 0.465 316 H N 2.560 121.663 119.070 0.055 0.000 2.683 316 H HA 0.317 4.873 4.556 -0.000 0.000 0.339 316 H C -1.904 173.466 175.328 0.070 0.000 1.081 316 H CA -1.543 54.546 56.048 0.068 0.000 1.432 316 H CB 0.645 30.459 29.762 0.088 0.000 1.462 316 H HN 0.433 nan 8.280 nan 0.000 0.557 317 P HA 0.067 nan 4.420 nan 0.000 0.274 317 P C -0.975 176.511 177.300 0.310 0.000 1.256 317 P CA -0.311 62.896 63.100 0.179 0.000 0.795 317 P CB 1.300 33.054 31.700 0.090 0.000 1.038 318 D N -2.478 118.114 120.400 0.320 0.000 2.622 318 D HA 0.417 5.057 4.640 -0.000 0.000 0.255 318 D C 0.726 177.262 176.300 0.394 0.000 1.246 318 D CA -0.889 53.367 54.000 0.428 0.000 0.795 318 D CB 0.224 41.248 40.800 0.373 0.000 1.369 318 D HN 0.177 nan 8.370 nan 0.000 0.425 319 A N 0.385 123.474 122.820 0.449 0.000 1.917 319 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 319 A C 1.997 179.628 177.584 0.077 0.000 1.182 319 A CA 1.821 54.123 52.037 0.443 0.000 0.633 319 A CB -0.978 18.314 19.000 0.487 0.000 0.819 319 A HN 0.645 nan 8.150 nan 0.000 0.448 320 L N -1.506 119.659 121.223 -0.096 0.000 1.976 320 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 320 L C 2.492 179.124 176.870 -0.397 0.000 1.071 320 L CA 2.323 56.767 54.840 -0.662 0.000 0.746 320 L CB -0.411 41.512 42.059 -0.226 0.000 0.890 320 L HN 0.547 nan 8.230 nan 0.000 0.432 321 H N -0.604 118.445 119.070 -0.035 0.000 2.491 321 H HA 0.012 4.568 4.556 -0.000 0.000 0.290 321 H C 2.116 177.421 175.328 -0.039 0.000 1.050 321 H CA 1.034 57.078 56.048 -0.007 0.000 1.309 321 H CB -0.155 29.631 29.762 0.041 0.000 1.392 321 H HN 0.528 nan 8.280 nan 0.000 0.554 322 A N 0.307 123.159 122.820 0.053 0.000 1.873 322 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 322 A C 2.071 179.709 177.584 0.091 0.000 1.186 322 A CA 1.481 53.540 52.037 0.037 0.000 0.616 322 A CB -0.912 17.856 19.000 -0.386 0.000 0.823 322 A HN 0.501 nan 8.150 nan 0.000 0.442 323 Y N -0.433 119.795 120.300 -0.121 0.000 2.089 323 Y HA -0.188 4.361 4.550 -0.000 0.000 0.282 323 Y C 1.994 177.515 175.900 -0.631 0.000 1.139 323 Y CA 1.733 59.584 58.100 -0.415 0.000 1.123 323 Y CB -0.741 37.218 38.460 -0.835 0.000 0.980 323 Y HN 0.281 nan 8.280 nan 0.000 0.493 324 F N -0.141 119.399 119.950 -0.683 0.000 2.216 324 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 324 F C 2.575 177.976 175.800 -0.665 0.000 1.085 324 F CA 0.925 58.412 58.000 -0.856 0.000 1.326 324 F CB -0.737 37.777 39.000 -0.809 0.000 1.027 324 F HN 0.173 nan 8.300 nan 0.000 0.497 325 G N 0.288 108.827 108.800 -0.436 0.000 2.408 325 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 325 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 325 G C 1.687 176.112 174.900 -0.791 0.000 1.150 325 G CA 0.731 45.424 45.100 -0.678 0.000 0.776 325 G HN 0.333 nan 8.290 nan 0.000 0.542 326 I N 0.344 120.511 120.570 -0.673 0.000 2.252 326 I HA -0.170 3.999 4.170 -0.000 0.000 0.245 326 I C 2.709 178.529 176.117 -0.496 0.000 1.102 326 I CA 0.572 61.575 61.300 -0.495 0.000 1.385 326 I CB -0.182 37.700 38.000 -0.195 0.000 1.064 326 I HN 0.181 nan 8.210 nan 0.000 0.414 327 C N 0.810 119.731 119.300 -0.631 0.000 2.422 327 C HA -0.095 4.365 4.460 -0.000 0.000 0.279 327 C C 2.904 177.705 174.990 -0.316 0.000 1.305 327 C CA 0.930 59.616 59.018 -0.554 0.000 1.757 327 C CB -1.787 25.403 27.740 -0.917 0.000 1.962 327 C HN 0.672 nan 8.230 nan 0.000 0.499 328 G N 0.319 108.927 108.800 -0.320 0.000 2.404 328 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.215 328 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.215 328 G C 1.403 176.135 174.900 -0.280 0.000 1.174 328 G CA 0.566 45.510 45.100 -0.261 0.000 0.780 328 G HN 0.346 nan 8.290 nan 0.000 0.537 329 L N 1.277 122.301 121.223 -0.333 0.000 2.046 329 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 329 L C 3.094 179.793 176.870 -0.285 0.000 1.077 329 L CA 1.895 56.542 54.840 -0.322 0.000 0.747 329 L CB -1.040 40.750 42.059 -0.448 0.000 0.896 329 L HN 0.338 nan 8.230 nan 0.000 0.432 330 S N -0.776 114.751 115.700 -0.288 0.000 2.359 330 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 330 S C 2.080 176.571 174.600 -0.180 0.000 1.035 330 S CA 1.125 59.195 58.200 -0.218 0.000 1.018 330 S CB -0.266 62.807 63.200 -0.211 0.000 0.876 330 S HN 0.249 nan 8.310 nan 0.000 0.448 331 L N 1.126 122.206 121.223 -0.238 0.000 2.137 331 L HA 0.023 4.363 4.340 -0.000 0.000 0.213 331 L C 2.220 179.004 176.870 -0.144 0.000 1.085 331 L CA 1.815 56.474 54.840 -0.301 0.000 0.760 331 L CB -0.790 40.865 42.059 -0.674 0.000 0.893 331 L HN 0.481 nan 8.230 nan 0.000 0.434 332 M N -1.360 118.135 119.600 -0.175 0.000 2.505 332 M HA 0.065 4.545 4.480 -0.000 0.000 0.230 332 M C -0.100 176.196 176.300 -0.005 0.000 1.153 332 M CA 0.079 55.260 55.300 -0.199 0.000 0.997 332 M CB 0.028 32.308 32.600 -0.533 0.000 1.606 332 M HN 0.101 nan 8.290 nan 0.000 0.481 333 E N 1.528 121.711 120.200 -0.027 0.000 2.246 333 E HA -0.196 4.154 4.350 -0.000 0.000 0.211 333 E C -0.092 176.492 176.600 -0.028 0.000 1.278 333 E CA 0.212 56.605 56.400 -0.011 0.000 0.694 333 E CB -1.002 28.726 29.700 0.047 0.000 1.166 333 E HN 0.430 nan 8.360 nan 0.000 0.370 334 E N 0.895 121.037 120.200 -0.097 0.000 2.415 334 E HA 0.054 4.404 4.350 -0.000 0.000 0.263 334 E C -0.292 176.258 176.600 -0.082 0.000 0.995 334 E CA 0.176 56.499 56.400 -0.130 0.000 0.915 334 E CB 0.858 30.381 29.700 -0.295 0.000 0.951 334 E HN 0.173 nan 8.360 nan 0.000 0.449 335 S N 3.592 119.275 115.700 -0.028 0.000 2.506 335 S HA 0.374 4.844 4.470 -0.000 0.000 0.291 335 S C 0.886 175.512 174.600 0.043 0.000 1.230 335 S CA 0.775 58.986 58.200 0.018 0.000 1.107 335 S CB -0.738 62.489 63.200 0.046 0.000 0.942 335 S HN 0.937 nan 8.310 nan 0.000 0.502 336 G N 4.144 112.970 108.800 0.044 0.000 2.192 336 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.193 336 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.193 336 G C -0.065 174.881 174.900 0.077 0.000 0.999 336 G CA -0.092 45.067 45.100 0.098 0.000 0.659 336 G HN 0.718 nan 8.290 nan 0.000 0.503 337 I N 1.183 121.745 120.570 -0.014 0.000 2.465 337 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 337 I C 0.898 176.991 176.117 -0.040 0.000 1.014 337 I CA -1.183 60.093 61.300 -0.041 0.000 1.093 337 I CB 1.760 39.662 38.000 -0.163 0.000 1.267 337 I HN 0.062 nan 8.210 nan 0.000 0.431 338 C N 3.961 123.247 119.300 -0.023 0.000 2.727 338 C HA 0.035 4.495 4.460 -0.000 0.000 0.401 338 C C 0.949 175.917 174.990 -0.037 0.000 1.294 338 C CA -0.241 58.767 59.018 -0.017 0.000 2.134 338 C CB -0.177 27.559 27.740 -0.008 0.000 2.724 338 C HN 0.689 nan 8.230 nan 0.000 0.677 339 K N 1.560 121.949 120.400 -0.018 0.000 2.312 339 K HA 0.368 4.688 4.320 -0.000 0.000 0.287 339 K C -0.238 176.361 176.600 -0.001 0.000 1.062 339 K CA -0.218 56.055 56.287 -0.022 0.000 0.934 339 K CB 0.611 33.108 32.500 -0.005 0.000 1.027 339 K HN 0.577 nan 8.250 nan 0.000 0.478 340 V N 4.986 124.889 119.914 -0.019 0.000 2.924 340 V HA -0.002 4.118 4.120 -0.000 0.000 0.305 340 V C -0.204 175.958 176.094 0.114 0.000 1.073 340 V CA -0.271 62.052 62.300 0.038 0.000 1.098 340 V CB 0.921 32.741 31.823 -0.006 0.000 1.000 340 V HN 0.813 nan 8.190 nan 0.000 0.484 341 H N 8.423 127.551 119.070 0.097 0.000 2.761 341 H HA 0.351 4.907 4.556 -0.000 0.000 0.284 341 H C -1.757 173.695 175.328 0.207 0.000 1.105 341 H CA -1.974 54.147 56.048 0.121 0.000 1.352 341 H CB 1.654 31.488 29.762 0.119 0.000 1.423 341 H HN 0.548 nan 8.280 nan 0.000 0.464 342 P HA -0.173 nan 4.420 nan 0.000 0.217 342 P C 0.904 178.463 177.300 0.431 0.000 1.148 342 P CA 1.635 64.875 63.100 0.234 0.000 0.828 342 P CB 0.368 32.066 31.700 -0.003 0.000 0.783 343 A N -0.813 122.263 122.820 0.426 0.000 1.924 343 A HA 0.054 4.373 4.320 -0.000 0.000 0.211 343 A C 2.076 179.976 177.584 0.526 0.000 1.198 343 A CA 0.504 52.781 52.037 0.399 0.000 0.657 343 A CB -1.218 17.926 19.000 0.240 0.000 0.852 343 A HN 0.152 nan 8.150 nan 0.000 0.454 344 L N -0.356 121.169 121.223 0.503 0.000 2.418 344 L HA 0.146 4.485 4.340 -0.000 0.000 0.218 344 L C 0.579 177.718 176.870 0.449 0.000 1.125 344 L CA 1.224 56.195 54.840 0.219 0.000 0.835 344 L CB -0.901 40.974 42.059 -0.308 0.000 0.953 344 L HN 0.580 nan 8.230 nan 0.000 0.454 345 N N -0.366 118.689 118.700 0.592 0.000 2.756 345 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 345 N C -0.881 174.894 175.510 0.442 0.000 1.062 345 N CA 0.953 54.339 53.050 0.559 0.000 0.696 345 N CB -1.204 37.731 38.487 0.747 0.000 0.946 345 N HN 0.296 nan 8.380 nan 0.000 0.548 346 V N -2.927 117.170 119.914 0.305 0.000 3.178 346 V HA 0.798 4.918 4.120 -0.000 0.000 0.302 346 V C 0.486 176.666 176.094 0.143 0.000 1.262 346 V CA -0.517 61.903 62.300 0.200 0.000 1.030 346 V CB 1.433 33.349 31.823 0.156 0.000 1.074 346 V HN 0.533 nan 8.190 nan 0.000 0.438 347 S N 0.478 116.222 115.700 0.072 0.000 2.563 347 S HA 0.104 4.574 4.470 -0.000 0.000 0.284 347 S C 1.425 176.080 174.600 0.092 0.000 1.331 347 S CA 0.463 58.696 58.200 0.055 0.000 1.047 347 S CB 0.778 63.986 63.200 0.014 0.000 0.859 347 S HN 1.965 nan 8.310 nan 0.000 0.514 348 T N 0.227 114.846 114.554 0.108 0.000 2.881 348 T HA -0.221 4.129 4.350 -0.000 0.000 0.270 348 T C 1.783 176.535 174.700 0.086 0.000 1.068 348 T CA 1.117 63.303 62.100 0.143 0.000 1.131 348 T CB -0.568 68.373 68.868 0.122 0.000 0.871 348 T HN 0.872 nan 8.240 nan 0.000 0.479 349 R N 1.255 121.785 120.500 0.050 0.000 2.096 349 R HA -0.056 4.283 4.340 -0.000 0.000 0.235 349 R C 2.132 178.440 176.300 0.013 0.000 1.127 349 R CA 1.817 57.933 56.100 0.027 0.000 0.968 349 R CB -1.391 28.918 30.300 0.016 0.000 0.861 349 R HN 0.327 nan 8.270 nan 0.000 0.440 350 T N 1.065 115.628 114.554 0.013 0.000 2.821 350 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 350 T C 2.054 176.742 174.700 -0.020 0.000 1.046 350 T CA 1.541 63.637 62.100 -0.007 0.000 1.139 350 T CB -0.220 68.648 68.868 0.000 0.000 0.871 350 T HN 0.590 nan 8.240 nan 0.000 0.454 351 S N 1.905 117.608 115.700 0.006 0.000 2.382 351 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 351 S C 1.853 176.439 174.600 -0.025 0.000 1.027 351 S CA 1.124 59.312 58.200 -0.020 0.000 0.991 351 S CB -0.410 62.798 63.200 0.014 0.000 0.823 351 S HN 0.584 nan 8.310 nan 0.000 0.469 352 E N 1.203 121.404 120.200 0.002 0.000 2.015 352 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 352 E C 2.309 178.865 176.600 -0.073 0.000 0.991 352 E CA 1.159 57.549 56.400 -0.017 0.000 0.802 352 E CB -0.230 29.474 29.700 0.007 0.000 0.759 352 E HN 0.410 nan 8.360 nan 0.000 0.447 353 R N 1.394 121.855 120.500 -0.066 0.000 2.153 353 R HA -0.208 4.132 4.340 -0.000 0.000 0.252 353 R C 2.099 178.299 176.300 -0.166 0.000 1.158 353 R CA 1.373 57.421 56.100 -0.088 0.000 0.975 353 R CB -0.808 29.456 30.300 -0.059 0.000 0.871 353 R HN 0.263 nan 8.270 nan 0.000 0.450 354 L N 0.359 121.458 121.223 -0.206 0.000 2.072 354 L HA 0.054 4.394 4.340 -0.000 0.000 0.205 354 L C 2.425 178.933 176.870 -0.604 0.000 1.079 354 L CA 1.835 56.446 54.840 -0.383 0.000 0.752 354 L CB -0.638 41.236 42.059 -0.307 0.000 0.906 354 L HN 0.227 nan 8.230 nan 0.000 0.436 355 R N -0.391 119.884 120.500 -0.375 0.000 2.103 355 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 355 R C 1.811 177.950 176.300 -0.267 0.000 1.142 355 R CA 2.028 57.948 56.100 -0.300 0.000 0.960 355 R CB -0.332 29.908 30.300 -0.100 0.000 0.858 355 R HN 0.478 nan 8.270 nan 0.000 0.439 356 D N 0.538 120.806 120.400 -0.221 0.000 2.117 356 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 356 D C 1.942 178.093 176.300 -0.249 0.000 0.982 356 D CA 0.809 54.708 54.000 -0.169 0.000 0.828 356 D CB -0.267 40.465 40.800 -0.114 0.000 0.967 356 D HN 0.251 nan 8.370 nan 0.000 0.464 357 L N 0.187 121.181 121.223 -0.382 0.000 2.127 357 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 357 L C 2.228 178.535 176.870 -0.938 0.000 1.089 357 L CA 1.334 55.833 54.840 -0.569 0.000 0.757 357 L CB -0.216 41.484 42.059 -0.598 0.000 0.899 357 L HN 0.247 nan 8.230 nan 0.000 0.434 358 H N -1.756 116.856 119.070 -0.763 0.000 2.343 358 H HA -0.152 4.404 4.556 -0.000 0.000 0.303 358 H C 2.496 177.668 175.328 -0.260 0.000 1.068 358 H CA 0.975 56.651 56.048 -0.620 0.000 1.359 358 H CB 0.052 29.586 29.762 -0.380 0.000 1.402 358 H HN 0.416 nan 8.280 nan 0.000 0.515 359 Q N 1.226 120.996 119.800 -0.051 0.000 2.077 359 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 359 Q C 2.490 178.506 176.000 0.026 0.000 0.989 359 Q CA 2.299 58.101 55.803 -0.002 0.000 0.853 359 Q CB -1.290 27.438 28.738 -0.018 0.000 0.907 359 Q HN 0.651 nan 8.270 nan 0.000 0.418 360 S N -0.949 114.747 115.700 -0.008 0.000 2.359 360 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 360 S C 1.844 176.574 174.600 0.218 0.000 1.035 360 S CA 1.510 59.755 58.200 0.075 0.000 1.018 360 S CB -0.717 62.519 63.200 0.060 0.000 0.876 360 S HN 0.783 nan 8.310 nan 0.000 0.448 361 W N 2.649 123.974 121.300 0.040 0.000 2.335 361 W HA 0.144 4.804 4.660 -0.000 0.000 0.311 361 W C 2.033 178.561 176.519 0.014 0.000 1.213 361 W CA 0.685 58.045 57.345 0.026 0.000 1.274 361 W CB -1.317 28.159 29.460 0.027 0.000 1.148 361 W HN 0.520 nan 8.180 nan 0.000 0.498 362 K N 1.911 122.459 120.400 0.248 0.000 1.985 362 K HA 0.312 4.632 4.320 -0.000 0.000 0.234 362 K C -0.083 176.578 176.600 0.102 0.000 1.140 362 K CA 0.845 57.215 56.287 0.138 0.000 1.141 362 K CB -1.048 31.509 32.500 0.095 0.000 1.165 362 K HN 0.108 nan 8.250 nan 0.000 0.301 363 T N 0.000 114.609 114.554 0.092 0.000 3.816 363 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 363 T CA 0.000 62.139 62.100 0.066 0.000 1.349 363 T CB 0.000 68.912 68.868 0.073 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658