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 1n4s_1_H 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 0.000 176.906 176.870 0.060 0.000 1.165 18 L CA 0.000 54.858 54.840 0.031 0.000 0.813 18 L CB 0.000 42.075 42.059 0.028 0.000 0.961 19 D N 1.032 121.471 120.400 0.065 0.000 2.689 19 D HA 0.442 5.082 4.640 -0.000 0.000 0.255 19 D C -0.550 175.864 176.300 0.189 0.000 1.113 19 D CA -0.568 53.504 54.000 0.119 0.000 1.115 19 D CB 1.167 42.023 40.800 0.093 0.000 1.334 19 D HN 0.128 nan 8.370 nan 0.000 0.621 20 F N 0.661 120.648 119.950 0.063 0.000 2.405 20 F HA 0.267 4.794 4.527 -0.000 0.000 0.358 20 F C -0.270 175.556 175.800 0.043 0.000 1.151 20 F CA -1.124 56.941 58.000 0.108 0.000 1.161 20 F CB 0.003 39.085 39.000 0.136 0.000 1.245 20 F HN 0.088 nan 8.300 nan 0.000 0.545 21 L N 7.537 128.495 121.223 -0.442 0.000 2.511 21 L HA 0.143 4.483 4.340 -0.000 0.000 0.239 21 L C 1.937 178.249 176.870 -0.930 0.000 1.400 21 L CA 0.455 54.928 54.840 -0.612 0.000 1.226 21 L CB -1.332 40.362 42.059 -0.608 0.000 1.475 21 L HN 0.647 nan 8.230 nan 0.000 0.428 22 R N 0.489 120.453 120.500 -0.893 0.000 2.112 22 R HA -0.215 4.125 4.340 -0.000 0.000 0.242 22 R C 1.357 177.458 176.300 -0.333 0.000 1.137 22 R CA 2.184 57.894 56.100 -0.649 0.000 0.944 22 R CB 0.132 30.307 30.300 -0.208 0.000 0.857 22 R HN 0.508 nan 8.270 nan 0.000 0.435 23 D N -0.097 120.145 120.400 -0.263 0.000 2.092 23 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 23 D C 2.071 178.245 176.300 -0.211 0.000 0.994 23 D CA 1.251 55.148 54.000 -0.172 0.000 0.828 23 D CB -0.313 40.405 40.800 -0.137 0.000 0.963 23 D HN 0.337 nan 8.370 nan 0.000 0.450 24 R N -0.103 120.191 120.500 -0.344 0.000 2.117 24 R HA -0.145 4.195 4.340 -0.000 0.000 0.243 24 R C 2.241 178.347 176.300 -0.324 0.000 1.143 24 R CA 1.047 56.933 56.100 -0.357 0.000 0.968 24 R CB -0.304 29.705 30.300 -0.485 0.000 0.863 24 R HN 0.426 nan 8.270 nan 0.000 0.444 25 H N -0.476 118.429 119.070 -0.275 0.000 2.428 25 H HA -0.027 4.528 4.556 -0.000 0.000 0.296 25 H C 2.235 177.461 175.328 -0.170 0.000 1.062 25 H CA 1.017 56.874 56.048 -0.319 0.000 1.350 25 H CB -0.214 29.353 29.762 -0.325 0.000 1.403 25 H HN -0.002 nan 8.280 nan 0.000 0.533 26 V N 0.724 120.670 119.914 0.054 0.000 2.358 26 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 26 V C 2.742 178.900 176.094 0.107 0.000 1.047 26 V CA 1.746 64.131 62.300 0.143 0.000 1.035 26 V CB -0.482 31.390 31.823 0.083 0.000 0.658 26 V HN 0.234 nan 8.190 nan 0.000 0.452 27 R N -0.957 119.559 120.500 0.026 0.000 2.066 27 R HA -0.103 4.236 4.340 -0.000 0.000 0.232 27 R C 2.050 178.361 176.300 0.018 0.000 1.131 27 R CA 1.676 57.779 56.100 0.005 0.000 0.955 27 R CB -1.292 28.986 30.300 -0.035 0.000 0.851 27 R HN 0.724 nan 8.270 nan 0.000 0.432 28 F N 0.491 120.354 119.950 -0.146 0.000 2.091 28 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 28 F C 1.924 177.658 175.800 -0.110 0.000 1.103 28 F CA 1.776 59.666 58.000 -0.183 0.000 1.228 28 F CB -0.405 38.416 39.000 -0.297 0.000 0.984 28 F HN 0.142 nan 8.300 nan 0.000 0.477 29 F N 0.288 120.369 119.950 0.218 0.000 2.234 29 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 29 F C 2.521 178.281 175.800 -0.066 0.000 1.087 29 F CA 1.034 59.083 58.000 0.082 0.000 1.340 29 F CB -0.502 38.568 39.000 0.117 0.000 1.031 29 F HN 0.050 nan 8.300 nan 0.000 0.500 30 Q N 0.152 120.023 119.800 0.117 0.000 2.084 30 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 30 Q C 2.198 178.153 176.000 -0.075 0.000 0.978 30 Q CA 1.328 57.137 55.803 0.009 0.000 0.844 30 Q CB -0.297 28.440 28.738 -0.003 0.000 0.898 30 Q HN 0.414 nan 8.270 nan 0.000 0.426 31 R N -0.123 120.297 120.500 -0.133 0.000 2.120 31 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 31 R C 2.418 178.572 176.300 -0.243 0.000 1.123 31 R CA 1.329 57.307 56.100 -0.203 0.000 0.975 31 R CB -0.331 29.805 30.300 -0.273 0.000 0.866 31 R HN 0.286 nan 8.270 nan 0.000 0.446 32 C N 0.227 119.372 119.300 -0.258 0.000 2.422 32 C HA -0.013 4.447 4.460 -0.000 0.000 0.279 32 C C 2.018 176.909 174.990 -0.166 0.000 1.305 32 C CA 0.325 59.208 59.018 -0.224 0.000 1.757 32 C CB -0.593 27.083 27.740 -0.106 0.000 1.962 32 C HN 0.389 nan 8.230 nan 0.000 0.499 33 L N 0.645 121.784 121.223 -0.141 0.000 2.554 33 L HA 0.040 4.379 4.340 -0.000 0.000 0.226 33 L C 1.997 178.746 176.870 -0.201 0.000 1.137 33 L CA 1.352 56.086 54.840 -0.177 0.000 0.863 33 L CB -1.439 40.529 42.059 -0.152 0.000 0.985 33 L HN 0.576 nan 8.230 nan 0.000 0.451 34 Q N -0.997 118.699 119.800 -0.173 0.000 1.952 34 Q HA 0.226 4.566 4.340 -0.000 0.000 0.417 34 Q C -0.248 175.661 176.000 -0.151 0.000 0.963 34 Q CA 0.176 55.885 55.803 -0.157 0.000 0.833 34 Q CB 0.367 29.028 28.738 -0.129 0.000 2.051 34 Q HN 0.068 nan 8.270 nan 0.000 0.419 35 V N 1.608 121.444 119.914 -0.130 0.000 2.588 35 V HA 0.386 4.506 4.120 -0.000 0.000 0.304 35 V C -0.903 175.128 176.094 -0.105 0.000 1.042 35 V CA -0.534 61.704 62.300 -0.103 0.000 0.877 35 V CB 1.733 33.511 31.823 -0.074 0.000 0.996 35 V HN 0.276 nan 8.190 nan 0.000 0.425 36 L N 5.204 126.378 121.223 -0.083 0.000 2.334 36 L HA 0.632 4.972 4.340 -0.000 0.000 0.273 36 L C -2.243 174.669 176.870 0.070 0.000 1.013 36 L CA -1.768 53.030 54.840 -0.069 0.000 0.816 36 L CB 1.624 43.599 42.059 -0.140 0.000 1.278 36 L HN 0.425 nan 8.230 nan 0.000 0.431 37 P HA 0.028 nan 4.420 nan 0.000 0.272 37 P C 0.357 177.769 177.300 0.185 0.000 1.240 37 P CA -0.400 62.803 63.100 0.171 0.000 0.791 37 P CB 0.625 32.439 31.700 0.190 0.000 0.978 38 E N 1.100 121.352 120.200 0.087 0.000 2.401 38 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 38 E C 1.923 178.532 176.600 0.015 0.000 1.023 38 E CA 0.771 57.206 56.400 0.058 0.000 0.859 38 E CB -0.022 29.696 29.700 0.031 0.000 0.780 38 E HN 0.360 nan 8.360 nan 0.000 0.523 39 R N 0.046 120.513 120.500 -0.055 0.000 2.237 39 R HA -0.127 4.213 4.340 -0.000 0.000 0.219 39 R C 0.900 176.978 176.300 -0.369 0.000 1.080 39 R CA 1.470 57.423 56.100 -0.245 0.000 0.995 39 R CB -1.094 28.970 30.300 -0.393 0.000 0.875 39 R HN 0.331 nan 8.270 nan 0.000 0.462 40 Y N 0.492 120.806 120.300 0.023 0.000 2.708 40 Y HA 0.119 4.669 4.550 -0.000 0.000 0.287 40 Y C 2.321 178.237 175.900 0.027 0.000 1.145 40 Y CA 0.052 58.170 58.100 0.031 0.000 1.249 40 Y CB 0.275 38.751 38.460 0.027 0.000 1.152 40 Y HN 0.358 nan 8.280 nan 0.000 0.532 41 S N -0.935 114.823 115.700 0.097 0.000 2.399 41 S HA -0.223 4.247 4.470 -0.000 0.000 0.231 41 S C 2.022 176.654 174.600 0.053 0.000 1.022 41 S CA 1.339 59.581 58.200 0.070 0.000 0.983 41 S CB -0.734 62.490 63.200 0.039 0.000 0.803 41 S HN 0.488 nan 8.310 nan 0.000 0.480 42 S N 1.381 117.111 115.700 0.051 0.000 2.595 42 S HA 0.190 4.660 4.470 -0.000 0.000 0.235 42 S C 1.365 175.995 174.600 0.049 0.000 0.974 42 S CA 0.401 58.624 58.200 0.039 0.000 0.942 42 S CB -0.712 62.513 63.200 0.042 0.000 0.766 42 S HN 0.576 nan 8.310 nan 0.000 0.536 43 L N 0.369 121.640 121.223 0.081 0.000 2.640 43 L HA 0.291 4.631 4.340 -0.000 0.000 0.230 43 L C 2.413 179.306 176.870 0.038 0.000 1.123 43 L CA 0.184 55.073 54.840 0.082 0.000 0.900 43 L CB -0.219 41.924 42.059 0.141 0.000 1.146 43 L HN 0.223 nan 8.230 nan 0.000 0.484 44 E N 1.369 121.578 120.200 0.016 0.000 2.086 44 E HA -0.271 4.079 4.350 -0.000 0.000 0.200 44 E C 2.015 178.573 176.600 -0.070 0.000 1.012 44 E CA 2.446 58.845 56.400 -0.001 0.000 0.812 44 E CB -0.198 29.493 29.700 -0.016 0.000 0.743 44 E HN 0.432 nan 8.360 nan 0.000 0.453 45 T N -2.412 112.010 114.554 -0.220 0.000 3.160 45 T HA 0.013 4.363 4.350 -0.000 0.000 0.257 45 T C 1.006 175.609 174.700 -0.161 0.000 1.147 45 T CA 0.673 62.569 62.100 -0.339 0.000 1.064 45 T CB -0.310 68.246 68.868 -0.519 0.000 0.949 45 T HN 0.140 nan 8.240 nan 0.000 0.526 46 S N -0.540 115.110 115.700 -0.085 0.000 2.740 46 S HA 0.429 4.899 4.470 -0.000 0.000 0.244 46 S C 1.000 175.599 174.600 -0.003 0.000 1.101 46 S CA -0.986 57.171 58.200 -0.072 0.000 1.123 46 S CB 0.242 63.400 63.200 -0.071 0.000 1.012 46 S HN 0.316 nan 8.310 nan 0.000 0.491 47 R N 0.075 120.614 120.500 0.064 0.000 2.115 47 R HA 0.120 4.460 4.340 -0.000 0.000 0.230 47 R C 1.917 178.328 176.300 0.185 0.000 1.111 47 R CA 0.925 57.108 56.100 0.139 0.000 0.976 47 R CB -0.367 30.078 30.300 0.243 0.000 0.870 47 R HN 0.406 nan 8.270 nan 0.000 0.445 48 L N 0.975 122.288 121.223 0.151 0.000 2.083 48 L HA -0.153 4.186 4.340 -0.000 0.000 0.209 48 L C 2.282 179.121 176.870 -0.051 0.000 1.083 48 L CA 2.264 57.163 54.840 0.098 0.000 0.752 48 L CB -0.815 41.196 42.059 -0.080 0.000 0.899 48 L HN 0.270 nan 8.230 nan 0.000 0.433 49 T N -3.603 110.857 114.554 -0.157 0.000 3.023 49 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 49 T C 1.928 176.326 174.700 -0.504 0.000 1.093 49 T CA 0.796 62.673 62.100 -0.373 0.000 1.129 49 T CB -0.374 68.257 68.868 -0.394 0.000 0.899 49 T HN 0.186 nan 8.240 nan 0.000 0.491 50 I N 2.225 122.674 120.570 -0.202 0.000 2.353 50 I HA 0.065 4.234 4.170 -0.000 0.000 0.248 50 I C 3.103 179.174 176.117 -0.077 0.000 1.119 50 I CA 1.025 62.287 61.300 -0.064 0.000 1.417 50 I CB -1.731 36.290 38.000 0.035 0.000 1.078 50 I HN 0.390 nan 8.210 nan 0.000 0.421 51 A N 0.827 123.614 122.820 -0.055 0.000 1.902 51 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 51 A C 2.311 179.802 177.584 -0.155 0.000 1.181 51 A CA 1.498 53.499 52.037 -0.059 0.000 0.623 51 A CB -1.119 17.945 19.000 0.106 0.000 0.818 51 A HN 0.391 nan 8.150 nan 0.000 0.443 52 F N -0.048 119.692 119.950 -0.351 0.000 2.095 52 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 52 F C 1.995 177.461 175.800 -0.557 0.000 1.104 52 F CA 1.806 59.518 58.000 -0.479 0.000 1.232 52 F CB -0.510 38.123 39.000 -0.611 0.000 0.987 52 F HN 0.260 nan 8.300 nan 0.000 0.475 53 F N 0.226 119.828 119.950 -0.579 0.000 2.126 53 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 53 F C 2.603 177.846 175.800 -0.929 0.000 1.096 53 F CA 0.587 58.059 58.000 -0.881 0.000 1.255 53 F CB -0.844 37.972 39.000 -0.306 0.000 0.997 53 F HN 0.153 nan 8.300 nan 0.000 0.479 54 A N 0.420 122.993 122.820 -0.412 0.000 1.872 54 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 54 A C 2.144 179.350 177.584 -0.630 0.000 1.187 54 A CA 1.032 52.761 52.037 -0.513 0.000 0.614 54 A CB -0.927 18.009 19.000 -0.106 0.000 0.826 54 A HN 0.326 nan 8.150 nan 0.000 0.442 55 L N -0.914 120.024 121.223 -0.475 0.000 2.005 55 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 55 L C 2.894 179.477 176.870 -0.478 0.000 1.072 55 L CA 1.605 56.214 54.840 -0.385 0.000 0.744 55 L CB -0.551 41.339 42.059 -0.283 0.000 0.895 55 L HN 0.463 nan 8.230 nan 0.000 0.433 56 S N -0.114 115.146 115.700 -0.733 0.000 2.399 56 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 56 S C 1.932 176.277 174.600 -0.425 0.000 1.022 56 S CA 1.260 59.049 58.200 -0.684 0.000 0.983 56 S CB -0.346 62.057 63.200 -1.328 0.000 0.803 56 S HN 0.536 nan 8.310 nan 0.000 0.480 57 G N 1.193 109.588 108.800 -0.674 0.000 2.402 57 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.216 57 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.216 57 G C 1.384 176.083 174.900 -0.336 0.000 1.162 57 G CA 0.613 45.345 45.100 -0.613 0.000 0.777 57 G HN 0.508 nan 8.290 nan 0.000 0.539 58 L N 0.359 121.357 121.223 -0.375 0.000 2.093 58 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 58 L C 2.555 179.400 176.870 -0.041 0.000 1.085 58 L CA 1.200 56.003 54.840 -0.062 0.000 0.755 58 L CB -0.276 41.746 42.059 -0.061 0.000 0.904 58 L HN 0.170 nan 8.230 nan 0.000 0.435 59 D N 0.157 120.493 120.400 -0.108 0.000 2.097 59 D HA -0.247 4.393 4.640 -0.000 0.000 0.195 59 D C 2.138 178.422 176.300 -0.026 0.000 0.989 59 D CA 1.387 55.347 54.000 -0.066 0.000 0.827 59 D CB 0.069 40.809 40.800 -0.100 0.000 0.966 59 D HN 0.016 nan 8.370 nan 0.000 0.456 60 M N -0.275 119.306 119.600 -0.031 0.000 2.267 60 M HA 0.021 4.501 4.480 -0.000 0.000 0.263 60 M C 1.603 177.929 176.300 0.044 0.000 1.063 60 M CA 1.083 56.378 55.300 -0.009 0.000 1.090 60 M CB -0.120 32.454 32.600 -0.044 0.000 1.392 60 M HN 0.086 nan 8.290 nan 0.000 0.422 61 L N -1.271 120.007 121.223 0.092 0.000 2.607 61 L HA 0.104 4.444 4.340 -0.000 0.000 0.228 61 L C 0.127 177.057 176.870 0.100 0.000 1.123 61 L CA -0.158 54.772 54.840 0.149 0.000 0.890 61 L CB -0.369 41.832 42.059 0.236 0.000 1.103 61 L HN 0.255 nan 8.230 nan 0.000 0.468 62 D N 0.578 121.012 120.400 0.057 0.000 2.737 62 D HA -0.201 4.439 4.640 -0.000 0.000 0.238 62 D C 0.114 176.438 176.300 0.041 0.000 1.157 62 D CA 0.697 54.720 54.000 0.039 0.000 0.694 62 D CB -0.754 40.070 40.800 0.041 0.000 1.021 62 D HN 0.212 nan 8.370 nan 0.000 0.420 63 S N 0.161 115.884 115.700 0.038 0.000 3.073 63 S HA 0.183 4.653 4.470 -0.000 0.000 0.252 63 S C 1.430 176.041 174.600 0.018 0.000 0.953 63 S CA -0.599 57.623 58.200 0.037 0.000 1.105 63 S CB 0.218 63.457 63.200 0.065 0.000 1.070 63 S HN 0.410 nan 8.310 nan 0.000 0.574 64 L N 2.258 123.481 121.223 -0.000 0.000 2.549 64 L HA -0.094 4.246 4.340 -0.000 0.000 0.229 64 L C 2.198 179.063 176.870 -0.008 0.000 1.158 64 L CA 1.053 55.883 54.840 -0.016 0.000 0.842 64 L CB -0.226 41.817 42.059 -0.027 0.000 0.952 64 L HN 0.512 nan 8.230 nan 0.000 0.452 65 D N -0.004 120.396 120.400 0.000 0.000 2.224 65 D HA -0.132 4.508 4.640 -0.000 0.000 0.205 65 D C 1.724 178.023 176.300 -0.001 0.000 0.965 65 D CA 1.214 55.214 54.000 0.001 0.000 0.852 65 D CB -0.259 40.544 40.800 0.005 0.000 0.947 65 D HN 0.355 nan 8.370 nan 0.000 0.494 66 V N -0.240 119.675 119.914 0.001 0.000 3.590 66 V HA 0.114 4.234 4.120 -0.000 0.000 0.272 66 V C 0.709 176.796 176.094 -0.011 0.000 1.233 66 V CA 0.157 62.456 62.300 -0.002 0.000 1.182 66 V CB -1.288 30.539 31.823 0.006 0.000 0.901 66 V HN 0.219 nan 8.190 nan 0.000 0.485 67 V N -2.651 117.255 119.914 -0.014 0.000 3.007 67 V HA 0.600 4.720 4.120 -0.000 0.000 0.311 67 V C -0.344 175.741 176.094 -0.015 0.000 1.120 67 V CA -0.964 61.322 62.300 -0.023 0.000 0.980 67 V CB 1.936 33.739 31.823 -0.035 0.000 1.033 67 V HN 0.222 nan 8.190 nan 0.000 0.429 68 N N 2.297 120.988 118.700 -0.015 0.000 2.663 68 N HA 0.231 4.971 4.740 -0.000 0.000 0.250 68 N C 0.917 176.435 175.510 0.013 0.000 1.129 68 N CA -0.004 53.046 53.050 -0.000 0.000 0.995 68 N CB 0.763 39.250 38.487 -0.001 0.000 1.324 68 N HN 0.820 nan 8.380 nan 0.000 0.512 69 K N 1.411 121.820 120.400 0.016 0.000 2.089 69 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 69 K C 1.620 178.254 176.600 0.057 0.000 1.048 69 K CA 2.312 58.616 56.287 0.028 0.000 0.926 69 K CB -0.175 32.339 32.500 0.023 0.000 0.714 69 K HN 0.633 nan 8.250 nan 0.000 0.448 70 D N 1.756 122.191 120.400 0.059 0.000 2.117 70 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 70 D C 1.681 178.047 176.300 0.111 0.000 0.987 70 D CA 1.591 55.641 54.000 0.083 0.000 0.829 70 D CB -0.419 40.420 40.800 0.066 0.000 0.961 70 D HN 0.180 nan 8.370 nan 0.000 0.460 71 D N 0.038 120.492 120.400 0.090 0.000 2.084 71 D HA -0.058 4.581 4.640 -0.000 0.000 0.194 71 D C 2.293 178.697 176.300 0.173 0.000 0.990 71 D CA 0.563 54.630 54.000 0.112 0.000 0.826 71 D CB -0.332 40.499 40.800 0.053 0.000 0.971 71 D HN 0.533 nan 8.370 nan 0.000 0.453 72 I N 0.947 121.595 120.570 0.130 0.000 2.286 72 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 72 I C 2.412 178.682 176.117 0.256 0.000 1.115 72 I CA 0.677 62.089 61.300 0.186 0.000 1.392 72 I CB -0.168 37.884 38.000 0.086 0.000 1.065 72 I HN -0.028 nan 8.210 nan 0.000 0.418 73 I N 0.425 121.106 120.570 0.185 0.000 2.286 73 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 73 I C 2.505 178.790 176.117 0.280 0.000 1.115 73 I CA 1.139 62.547 61.300 0.180 0.000 1.392 73 I CB -0.375 37.738 38.000 0.188 0.000 1.065 73 I HN 0.234 nan 8.210 nan 0.000 0.418 74 E N -0.046 120.340 120.200 0.310 0.000 2.106 74 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 74 E C 1.719 178.530 176.600 0.352 0.000 0.984 74 E CA 1.116 57.719 56.400 0.338 0.000 0.806 74 E CB -0.454 29.449 29.700 0.338 0.000 0.750 74 E HN 0.601 nan 8.360 nan 0.000 0.458 75 W N 1.854 123.288 121.300 0.223 0.000 2.355 75 W HA -0.128 4.532 4.660 -0.000 0.000 0.309 75 W C 1.997 178.580 176.519 0.107 0.000 1.206 75 W CA 1.427 58.904 57.345 0.220 0.000 1.284 75 W CB -0.467 29.093 29.460 0.166 0.000 1.145 75 W HN -0.063 nan 8.180 nan 0.000 0.502 76 I N -0.591 119.991 120.570 0.020 0.000 2.179 76 I HA -0.367 3.803 4.170 -0.000 0.000 0.242 76 I C 2.087 178.113 176.117 -0.152 0.000 1.088 76 I CA 1.440 62.588 61.300 -0.254 0.000 1.357 76 I CB -0.869 37.024 38.000 -0.178 0.000 1.051 76 I HN -0.063 nan 8.210 nan 0.000 0.409 77 Y N 1.056 121.351 120.300 -0.009 0.000 2.421 77 Y HA -0.197 4.353 4.550 -0.000 0.000 0.292 77 Y C 2.908 178.663 175.900 -0.242 0.000 1.136 77 Y CA 1.281 59.355 58.100 -0.044 0.000 1.255 77 Y CB -0.589 37.853 38.460 -0.029 0.000 0.991 77 Y HN 0.270 nan 8.280 nan 0.000 0.552 78 S N -1.038 114.528 115.700 -0.223 0.000 2.522 78 S HA -0.053 4.417 4.470 -0.000 0.000 0.227 78 S C 1.524 175.896 174.600 -0.380 0.000 0.986 78 S CA 0.604 58.523 58.200 -0.469 0.000 0.929 78 S CB -0.614 62.079 63.200 -0.845 0.000 0.769 78 S HN 0.481 nan 8.310 nan 0.000 0.529 79 L N 0.557 121.571 121.223 -0.349 0.000 2.592 79 L HA 0.270 4.610 4.340 -0.000 0.000 0.227 79 L C 1.310 177.961 176.870 -0.366 0.000 1.127 79 L CA -0.006 54.650 54.840 -0.307 0.000 0.884 79 L CB -0.213 41.663 42.059 -0.305 0.000 1.065 79 L HN 0.413 nan 8.230 nan 0.000 0.457 80 Q N 1.374 120.831 119.800 -0.570 0.000 2.296 80 Q HA 0.191 4.531 4.340 -0.000 0.000 0.262 80 Q C -0.713 174.965 176.000 -0.537 0.000 0.981 80 Q CA -0.256 54.947 55.803 -1.001 0.000 0.905 80 Q CB 1.452 29.562 28.738 -1.047 0.000 1.186 80 Q HN -0.016 nan 8.270 nan 0.000 0.399 81 V N 6.948 126.581 119.914 -0.469 0.000 2.356 81 V HA 0.170 4.290 4.120 -0.000 0.000 0.258 81 V C 0.203 176.150 176.094 -0.244 0.000 1.065 81 V CA -0.153 61.980 62.300 -0.278 0.000 0.935 81 V CB 0.067 31.770 31.823 -0.199 0.000 1.061 81 V HN 0.728 nan 8.190 nan 0.000 0.484 82 L N 7.818 128.917 121.223 -0.207 0.000 2.421 82 L HA 0.488 4.828 4.340 -0.000 0.000 0.263 82 L C -1.827 174.971 176.870 -0.119 0.000 1.122 82 L CA -1.817 52.926 54.840 -0.162 0.000 0.804 82 L CB 1.391 43.360 42.059 -0.150 0.000 1.150 82 L HN 0.383 nan 8.230 nan 0.000 0.457 83 P HA 0.072 nan 4.420 nan 0.000 0.271 83 P C -0.530 176.727 177.300 -0.072 0.000 1.216 83 P CA -0.357 62.695 63.100 -0.079 0.000 0.776 83 P CB 0.692 32.349 31.700 -0.071 0.000 0.881 84 T N -1.834 112.682 114.554 -0.062 0.000 2.766 84 T HA 0.256 4.606 4.350 -0.000 0.000 0.295 84 T C 1.749 176.419 174.700 -0.050 0.000 1.024 84 T CA 0.270 62.338 62.100 -0.055 0.000 1.018 84 T CB -0.243 68.596 68.868 -0.048 0.000 1.002 84 T HN 0.459 nan 8.240 nan 0.000 0.532 85 E N 1.162 121.335 120.200 -0.045 0.000 2.086 85 E HA -0.261 4.089 4.350 -0.000 0.000 0.200 85 E C 1.521 178.098 176.600 -0.039 0.000 1.012 85 E CA 1.983 58.359 56.400 -0.041 0.000 0.812 85 E CB -1.429 28.249 29.700 -0.036 0.000 0.743 85 E HN 0.980 nan 8.360 nan 0.000 0.453 86 D N -0.520 119.858 120.400 -0.038 0.000 2.363 86 D HA -0.037 4.603 4.640 -0.000 0.000 0.226 86 D C 0.322 176.600 176.300 -0.038 0.000 1.020 86 D CA 0.353 54.331 54.000 -0.035 0.000 0.892 86 D CB -0.542 40.238 40.800 -0.033 0.000 0.900 86 D HN 0.531 nan 8.370 nan 0.000 0.531 87 R N 0.037 120.511 120.500 -0.042 0.000 3.387 87 R HA -0.168 4.172 4.340 -0.000 0.000 0.254 87 R C 0.442 176.717 176.300 -0.042 0.000 1.006 87 R CA 0.886 56.959 56.100 -0.044 0.000 0.677 87 R CB -2.881 27.393 30.300 -0.043 0.000 1.063 87 R HN 0.446 nan 8.270 nan 0.000 0.453 88 S N -0.271 115.403 115.700 -0.043 0.000 2.577 88 S HA 0.007 4.477 4.470 -0.000 0.000 0.219 88 S C 0.885 175.458 174.600 -0.045 0.000 0.962 88 S CA 0.047 58.222 58.200 -0.041 0.000 0.921 88 S CB 0.171 63.347 63.200 -0.040 0.000 0.789 88 S HN 0.558 nan 8.310 nan 0.000 0.497 89 N N 1.091 119.761 118.700 -0.049 0.000 2.365 89 N HA 0.218 4.958 4.740 -0.000 0.000 0.257 89 N C 0.782 176.261 175.510 -0.053 0.000 1.287 89 N CA -0.400 52.619 53.050 -0.052 0.000 0.882 89 N CB -0.480 37.974 38.487 -0.055 0.000 1.250 89 N HN 0.312 nan 8.380 nan 0.000 0.507 90 L N 0.320 121.514 121.223 -0.048 0.000 2.042 90 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 90 L C 0.829 177.674 176.870 -0.043 0.000 1.076 90 L CA 1.638 56.449 54.840 -0.047 0.000 0.749 90 L CB -0.329 41.705 42.059 -0.042 0.000 0.893 90 L HN 0.073 nan 8.230 nan 0.000 0.432 91 D N -0.363 120.014 120.400 -0.038 0.000 2.403 91 D HA -0.119 4.521 4.640 -0.000 0.000 0.227 91 D C 1.581 177.860 176.300 -0.035 0.000 0.995 91 D CA 0.809 54.790 54.000 -0.033 0.000 0.928 91 D CB 0.014 40.795 40.800 -0.032 0.000 0.887 91 D HN 0.220 nan 8.370 nan 0.000 0.529 92 R N -0.725 119.749 120.500 -0.043 0.000 2.565 92 R HA 0.246 4.586 4.340 -0.000 0.000 0.347 92 R C -0.323 175.943 176.300 -0.057 0.000 1.010 92 R CA -0.240 55.832 56.100 -0.046 0.000 1.126 92 R CB 0.509 30.780 30.300 -0.048 0.000 1.331 92 R HN 0.132 nan 8.270 nan 0.000 0.552 93 C N 0.443 119.706 119.300 -0.060 0.000 2.520 93 C HA 0.796 5.256 4.460 -0.000 0.000 0.376 93 C C 1.370 176.323 174.990 -0.061 0.000 1.268 93 C CA 0.084 59.053 59.018 -0.082 0.000 2.414 93 C CB 0.946 28.634 27.740 -0.086 0.000 2.521 93 C HN 0.764 nan 8.230 nan 0.000 0.618 94 G N 0.489 109.230 108.800 -0.097 0.000 2.366 94 G HA2 0.274 4.234 3.960 -0.000 0.000 0.190 94 G HA3 0.274 4.234 3.960 -0.000 0.000 0.190 94 G C -1.640 173.199 174.900 -0.102 0.000 1.299 94 G CA -0.543 44.566 45.100 0.015 0.000 1.056 94 G HN 0.430 nan 8.290 nan 0.000 0.468 95 F N 1.236 121.141 119.950 -0.075 0.000 2.561 95 F HA 0.774 5.301 4.527 -0.000 0.000 0.321 95 F C 0.888 176.641 175.800 -0.078 0.000 1.065 95 F CA -0.714 57.223 58.000 -0.105 0.000 0.934 95 F CB 2.104 41.016 39.000 -0.146 0.000 1.215 95 F HN 0.405 nan 8.300 nan 0.000 0.471 96 R N 0.079 120.606 120.500 0.044 0.000 2.532 96 R HA 0.476 4.816 4.340 -0.000 0.000 0.272 96 R C 1.022 177.340 176.300 0.032 0.000 1.032 96 R CA -0.303 55.818 56.100 0.035 0.000 1.089 96 R CB 0.633 30.908 30.300 -0.042 0.000 1.098 96 R HN 0.910 nan 8.270 nan 0.000 0.526 97 G N -0.175 108.667 108.800 0.069 0.000 2.511 97 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.217 97 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.217 97 G C 0.275 175.211 174.900 0.060 0.000 1.133 97 G CA 0.866 45.972 45.100 0.010 0.000 0.792 97 G HN 0.631 nan 8.290 nan 0.000 0.539 98 S N -1.895 113.892 115.700 0.145 0.000 2.680 98 S HA 0.341 4.811 4.470 -0.000 0.000 0.276 98 S C 0.285 174.983 174.600 0.165 0.000 1.189 98 S CA 0.482 58.796 58.200 0.189 0.000 0.909 98 S CB 0.688 64.063 63.200 0.292 0.000 1.227 98 S HN 0.518 nan 8.310 nan 0.000 0.501 99 S N 0.236 116.046 115.700 0.183 0.000 2.583 99 S HA 0.157 4.626 4.470 -0.000 0.000 0.239 99 S C 1.211 175.845 174.600 0.056 0.000 0.966 99 S CA 0.121 58.365 58.200 0.073 0.000 0.973 99 S CB -1.304 61.977 63.200 0.135 0.000 0.794 99 S HN 1.028 nan 8.310 nan 0.000 0.463 100 Y N 0.462 120.786 120.300 0.040 0.000 2.465 100 Y HA 0.134 4.684 4.550 -0.000 0.000 0.289 100 Y C 1.380 177.293 175.900 0.022 0.000 1.150 100 Y CA 0.176 58.298 58.100 0.037 0.000 1.293 100 Y CB -0.686 37.794 38.460 0.033 0.000 0.977 100 Y HN 0.320 nan 8.280 nan 0.000 0.556 101 L N 0.362 121.238 121.223 -0.578 0.000 2.418 101 L HA 0.171 4.511 4.340 -0.000 0.000 0.218 101 L C 1.858 178.646 176.870 -0.137 0.000 1.125 101 L CA 0.975 55.558 54.840 -0.428 0.000 0.835 101 L CB -0.557 41.129 42.059 -0.622 0.000 0.953 101 L HN 0.654 nan 8.230 nan 0.000 0.454 102 G N 0.702 109.456 108.800 -0.076 0.000 2.141 102 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 102 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 102 G C 0.271 175.183 174.900 0.021 0.000 0.982 102 G CA -0.278 44.828 45.100 0.010 0.000 0.662 102 G HN 0.266 nan 8.290 nan 0.000 0.527 103 I N 2.983 123.537 120.570 -0.026 0.000 2.556 103 I HA 0.189 4.359 4.170 -0.000 0.000 0.284 103 I C -0.799 175.330 176.117 0.020 0.000 1.114 103 I CA -1.540 59.756 61.300 -0.007 0.000 1.418 103 I CB 0.568 38.523 38.000 -0.076 0.000 1.394 103 I HN 0.022 nan 8.210 nan 0.000 0.552 104 P HA -0.094 nan 4.420 nan 0.000 0.262 104 P C -0.411 176.945 177.300 0.093 0.000 1.182 104 P CA -0.079 63.067 63.100 0.077 0.000 0.761 104 P CB 0.294 32.029 31.700 0.059 0.000 0.795 105 F N 3.766 123.721 119.950 0.009 0.000 2.580 105 F HA -0.030 4.497 4.527 -0.000 0.000 0.398 105 F C 0.553 176.356 175.800 0.005 0.000 1.023 105 F CA 0.935 58.944 58.000 0.015 0.000 1.188 105 F CB -0.070 38.955 39.000 0.042 0.000 1.005 105 F HN 0.371 nan 8.300 nan 0.000 0.546 106 N N 7.478 125.874 118.700 -0.506 0.000 2.664 106 N HA 0.278 5.018 4.740 -0.000 0.000 0.268 106 N C -2.883 172.357 175.510 -0.451 0.000 1.222 106 N CA -1.695 51.155 53.050 -0.334 0.000 0.805 106 N CB 1.339 39.724 38.487 -0.169 0.000 1.399 106 N HN 0.151 nan 8.380 nan 0.000 0.547 107 P HA 0.075 nan 4.420 nan 0.000 0.235 107 P C -0.685 176.514 177.300 -0.168 0.000 1.720 107 P CA 0.199 63.144 63.100 -0.258 0.000 1.003 107 P CB -0.548 31.099 31.700 -0.088 0.000 1.968 108 S N -1.113 114.479 115.700 -0.180 0.000 3.549 108 S HA -0.231 4.239 4.470 -0.000 0.000 0.366 108 S C 1.358 175.848 174.600 -0.183 0.000 1.012 108 S CA 1.592 59.685 58.200 -0.179 0.000 1.141 108 S CB -1.596 61.495 63.200 -0.183 0.000 0.910 108 S HN 0.749 nan 8.310 nan 0.000 0.471 109 K N 0.182 120.496 120.400 -0.143 0.000 2.139 109 K HA 0.469 4.789 4.320 -0.000 0.000 0.217 109 K C 0.808 177.353 176.600 -0.092 0.000 1.025 109 K CA 1.153 57.375 56.287 -0.108 0.000 0.947 109 K CB -1.335 31.122 32.500 -0.072 0.000 0.897 109 K HN 0.932 nan 8.250 nan 0.000 0.457 110 N N 2.279 120.933 118.700 -0.076 0.000 2.317 110 N HA 0.404 5.144 4.740 -0.000 0.000 0.245 110 N C -1.572 173.892 175.510 -0.076 0.000 1.294 110 N CA -0.689 52.322 53.050 -0.064 0.000 0.924 110 N CB -0.461 37.997 38.487 -0.048 0.000 1.186 110 N HN 0.543 nan 8.380 nan 0.000 0.495 111 P HA 0.234 nan 4.420 nan 0.000 0.291 111 P C 0.306 177.560 177.300 -0.077 0.000 1.287 111 P CA 0.002 63.060 63.100 -0.071 0.000 0.767 111 P CB -0.318 31.347 31.700 -0.058 0.000 1.290 112 G N -1.772 106.983 108.800 -0.076 0.000 2.372 112 G HA2 0.530 4.489 3.960 -0.000 0.000 0.283 112 G HA3 0.530 4.489 3.960 -0.000 0.000 0.283 112 G C -0.063 174.803 174.900 -0.056 0.000 1.177 112 G CA -0.049 45.004 45.100 -0.078 0.000 0.842 112 G HN 0.674 nan 8.290 nan 0.000 0.503 113 T N 0.668 115.193 114.554 -0.049 0.000 2.794 113 T HA 0.662 5.012 4.350 -0.000 0.000 0.304 113 T C 0.779 175.476 174.700 -0.004 0.000 0.973 113 T CA 0.131 62.216 62.100 -0.025 0.000 0.972 113 T CB 0.162 69.021 68.868 -0.014 0.000 0.952 113 T HN 1.246 nan 8.240 nan 0.000 0.509 114 A N 3.613 126.426 122.820 -0.011 0.000 2.598 114 A HA 0.427 4.747 4.320 -0.000 0.000 0.239 114 A C 0.268 177.878 177.584 0.044 0.000 1.032 114 A CA 0.345 52.381 52.037 -0.003 0.000 0.760 114 A CB -0.201 18.782 19.000 -0.028 0.000 0.946 114 A HN 0.987 nan 8.150 nan 0.000 0.512 115 H N 3.203 122.234 119.070 -0.065 0.000 3.042 115 H HA 0.326 4.882 4.556 -0.000 0.000 0.345 115 H C -2.418 172.857 175.328 -0.088 0.000 1.052 115 H CA -1.457 54.559 56.048 -0.053 0.000 1.311 115 H CB 1.894 31.631 29.762 -0.041 0.000 1.810 115 H HN 0.355 nan 8.280 nan 0.000 0.505 116 P HA -0.127 nan 4.420 nan 0.000 0.217 116 P C 0.014 177.077 177.300 -0.396 0.000 1.148 116 P CA 1.530 64.489 63.100 -0.236 0.000 0.834 116 P CB 0.102 31.612 31.700 -0.317 0.000 0.783 117 Y N -2.690 117.829 120.300 0.366 0.000 2.682 117 Y HA 0.270 4.820 4.550 -0.000 0.000 0.251 117 Y C 0.193 176.067 175.900 -0.043 0.000 1.172 117 Y CA -0.972 57.210 58.100 0.137 0.000 1.186 117 Y CB 0.020 38.563 38.460 0.140 0.000 1.216 117 Y HN -0.159 nan 8.280 nan 0.000 0.540 118 D N 1.453 121.835 120.400 -0.030 0.000 2.280 118 D HA 0.459 5.099 4.640 -0.000 0.000 0.243 118 D C -0.196 176.053 176.300 -0.085 0.000 1.129 118 D CA 0.160 54.047 54.000 -0.187 0.000 0.848 118 D CB 0.785 41.402 40.800 -0.304 0.000 1.107 118 D HN 0.157 nan 8.370 nan 0.000 0.471 119 S N 1.584 117.245 115.700 -0.066 0.000 2.615 119 S HA 0.766 5.236 4.470 -0.000 0.000 0.269 119 S C 0.143 174.731 174.600 -0.021 0.000 1.161 119 S CA -0.817 57.358 58.200 -0.042 0.000 0.817 119 S CB 0.914 64.105 63.200 -0.015 0.000 1.131 119 S HN 0.447 nan 8.310 nan 0.000 0.467 120 G N -0.001 108.787 108.800 -0.020 0.000 2.580 120 G HA2 0.504 4.464 3.960 -0.000 0.000 0.278 120 G HA3 0.504 4.464 3.960 -0.000 0.000 0.278 120 G C -0.836 174.103 174.900 0.066 0.000 1.212 120 G CA -0.300 44.815 45.100 0.023 0.000 0.939 120 G HN 0.877 nan 8.290 nan 0.000 0.513 121 H N 0.578 119.642 119.070 -0.010 0.000 2.744 121 H HA 0.227 4.783 4.556 -0.000 0.000 0.339 121 H C 1.061 176.349 175.328 -0.067 0.000 1.004 121 H CA -0.709 55.308 56.048 -0.051 0.000 1.257 121 H CB 1.806 31.554 29.762 -0.023 0.000 1.552 121 H HN 0.384 nan 8.280 nan 0.000 0.522 122 I N 4.057 124.488 120.570 -0.231 0.000 2.185 122 I HA -0.352 3.818 4.170 -0.000 0.000 0.246 122 I C 1.968 178.135 176.117 0.083 0.000 1.088 122 I CA 2.021 63.245 61.300 -0.126 0.000 1.347 122 I CB -0.076 37.744 38.000 -0.301 0.000 1.041 122 I HN 0.717 nan 8.210 nan 0.000 0.415 123 A N -0.185 122.805 122.820 0.282 0.000 2.067 123 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 123 A C 2.108 179.787 177.584 0.158 0.000 1.158 123 A CA 1.229 53.468 52.037 0.337 0.000 0.661 123 A CB -0.301 18.956 19.000 0.429 0.000 0.801 123 A HN 0.444 nan 8.150 nan 0.000 0.452 124 M N -0.954 118.733 119.600 0.145 0.000 2.287 124 M HA -0.006 4.474 4.480 -0.000 0.000 0.266 124 M C 2.037 178.295 176.300 -0.070 0.000 1.079 124 M CA 1.559 56.850 55.300 -0.016 0.000 1.146 124 M CB -1.922 30.693 32.600 0.024 0.000 1.374 124 M HN 0.326 nan 8.290 nan 0.000 0.435 125 T N 0.464 115.041 114.554 0.039 0.000 2.788 125 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 125 T C 1.691 176.295 174.700 -0.160 0.000 1.044 125 T CA 1.462 63.563 62.100 0.002 0.000 1.139 125 T CB -0.453 68.477 68.868 0.104 0.000 0.867 125 T HN 0.352 nan 8.240 nan 0.000 0.454 126 Y N 2.974 123.160 120.300 -0.191 0.000 2.109 126 Y HA -0.196 4.354 4.550 -0.000 0.000 0.285 126 Y C 2.721 178.428 175.900 -0.322 0.000 1.131 126 Y CA 1.921 59.878 58.100 -0.238 0.000 1.121 126 Y CB -1.255 37.087 38.460 -0.198 0.000 0.987 126 Y HN 0.291 nan 8.280 nan 0.000 0.495 127 T N -1.922 112.093 114.554 -0.898 0.000 2.881 127 T HA -0.057 4.292 4.350 -0.000 0.000 0.270 127 T C 2.198 176.541 174.700 -0.594 0.000 1.068 127 T CA 1.131 62.621 62.100 -1.017 0.000 1.131 127 T CB -1.378 67.019 68.868 -0.786 0.000 0.871 127 T HN 0.448 nan 8.240 nan 0.000 0.479 128 G N 1.950 110.401 108.800 -0.582 0.000 2.453 128 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.215 128 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.215 128 G C 1.499 175.968 174.900 -0.717 0.000 1.201 128 G CA 0.737 45.394 45.100 -0.738 0.000 0.784 128 G HN 0.503 nan 8.290 nan 0.000 0.545 129 L N 0.595 121.400 121.223 -0.696 0.000 2.042 129 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 129 L C 3.117 179.833 176.870 -0.256 0.000 1.076 129 L CA 1.424 56.016 54.840 -0.413 0.000 0.749 129 L CB -0.525 41.391 42.059 -0.238 0.000 0.893 129 L HN 0.358 nan 8.230 nan 0.000 0.432 130 S N -0.938 114.595 115.700 -0.278 0.000 2.370 130 S HA -0.230 4.239 4.470 -0.000 0.000 0.226 130 S C 2.174 176.725 174.600 -0.082 0.000 1.033 130 S CA 1.652 59.760 58.200 -0.154 0.000 1.011 130 S CB -0.322 62.701 63.200 -0.296 0.000 0.852 130 S HN 0.507 nan 8.310 nan 0.000 0.457 131 C N 1.012 120.235 119.300 -0.128 0.000 2.429 131 C HA 0.064 4.524 4.460 -0.000 0.000 0.277 131 C C 2.532 177.454 174.990 -0.114 0.000 1.262 131 C CA 0.603 59.563 59.018 -0.098 0.000 1.733 131 C CB -1.562 26.114 27.740 -0.105 0.000 2.010 131 C HN 0.591 nan 8.230 nan 0.000 0.483 132 L N 0.367 121.487 121.223 -0.172 0.000 2.012 132 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 132 L C 2.379 179.215 176.870 -0.056 0.000 1.073 132 L CA 1.663 56.421 54.840 -0.137 0.000 0.748 132 L CB -0.544 41.390 42.059 -0.210 0.000 0.891 132 L HN 0.367 nan 8.230 nan 0.000 0.431 133 I N -0.280 120.258 120.570 -0.052 0.000 2.226 133 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 133 I C 2.409 178.507 176.117 -0.030 0.000 1.100 133 I CA 1.422 62.706 61.300 -0.027 0.000 1.374 133 I CB -0.230 37.755 38.000 -0.024 0.000 1.057 133 I HN 0.189 nan 8.210 nan 0.000 0.413 134 I N 0.560 121.104 120.570 -0.043 0.000 2.286 134 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 134 I C 2.185 178.275 176.117 -0.045 0.000 1.115 134 I CA 1.461 62.729 61.300 -0.053 0.000 1.392 134 I CB -0.271 37.673 38.000 -0.094 0.000 1.065 134 I HN 0.223 nan 8.210 nan 0.000 0.418 135 L N 0.364 121.565 121.223 -0.038 0.000 2.552 135 L HA 0.079 4.419 4.340 -0.000 0.000 0.227 135 L C 1.644 178.516 176.870 0.003 0.000 1.146 135 L CA 0.741 55.571 54.840 -0.017 0.000 0.858 135 L CB -0.414 41.641 42.059 -0.007 0.000 0.969 135 L HN 0.548 nan 8.230 nan 0.000 0.451 136 G N -0.625 108.176 108.800 0.003 0.000 2.176 136 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.232 136 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.232 136 G C 0.206 175.129 174.900 0.039 0.000 0.986 136 G CA 0.088 45.196 45.100 0.015 0.000 0.643 136 G HN 0.383 nan 8.290 nan 0.000 0.522 137 D N 0.926 121.360 120.400 0.057 0.000 2.368 137 D HA 0.275 4.915 4.640 -0.000 0.000 0.240 137 D C 1.139 177.507 176.300 0.114 0.000 1.169 137 D CA 0.740 54.806 54.000 0.110 0.000 0.906 137 D CB 0.640 41.532 40.800 0.154 0.000 1.187 137 D HN 0.362 nan 8.370 nan 0.000 0.435 138 D N 0.844 121.337 120.400 0.155 0.000 2.363 138 D HA 0.063 4.703 4.640 -0.000 0.000 0.214 138 D C 0.921 177.400 176.300 0.298 0.000 1.093 138 D CA -0.330 53.779 54.000 0.183 0.000 0.837 138 D CB 0.017 40.915 40.800 0.163 0.000 0.948 138 D HN 0.226 nan 8.370 nan 0.000 0.507 139 L N 0.382 121.783 121.223 0.297 0.000 4.429 139 L HA -0.289 4.051 4.340 -0.000 0.000 0.422 139 L C 1.715 178.744 176.870 0.264 0.000 1.149 139 L CA 1.008 56.050 54.840 0.336 0.000 0.972 139 L CB -2.959 39.327 42.059 0.378 0.000 2.059 139 L HN 0.356 nan 8.230 nan 0.000 0.870 140 S N -1.593 114.230 115.700 0.205 0.000 2.423 140 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 140 S C 1.704 176.313 174.600 0.015 0.000 1.014 140 S CA 1.092 59.345 58.200 0.089 0.000 0.965 140 S CB -0.163 63.078 63.200 0.068 0.000 0.785 140 S HN 0.624 nan 8.310 nan 0.000 0.495 141 R N 0.682 121.176 120.500 -0.010 0.000 2.310 141 R HA 0.311 4.651 4.340 -0.000 0.000 0.202 141 R C -0.515 175.807 176.300 0.037 0.000 0.933 141 R CA -0.045 55.942 56.100 -0.188 0.000 1.054 141 R CB 0.144 29.969 30.300 -0.792 0.000 0.985 141 R HN 0.254 nan 8.270 nan 0.000 0.489 142 V N 1.822 121.864 119.914 0.213 0.000 2.461 142 V HA 0.007 4.127 4.120 -0.000 0.000 0.275 142 V C 0.197 176.323 176.094 0.054 0.000 1.047 142 V CA -0.559 61.881 62.300 0.234 0.000 0.955 142 V CB 1.368 33.353 31.823 0.270 0.000 0.988 142 V HN 0.103 nan 8.190 nan 0.000 0.471 143 D N 4.900 125.305 120.400 0.009 0.000 2.508 143 D HA 0.098 4.738 4.640 -0.000 0.000 0.224 143 D C 1.240 177.512 176.300 -0.047 0.000 1.171 143 D CA -0.050 53.922 54.000 -0.048 0.000 1.006 143 D CB 0.489 41.246 40.800 -0.070 0.000 1.073 143 D HN 0.528 nan 8.370 nan 0.000 0.513 144 K N 1.478 121.833 120.400 -0.076 0.000 2.059 144 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 144 K C 1.593 178.139 176.600 -0.090 0.000 1.050 144 K CA 1.030 57.257 56.287 -0.100 0.000 0.927 144 K CB 0.211 32.589 32.500 -0.205 0.000 0.714 144 K HN 0.336 nan 8.250 nan 0.000 0.447 145 E N 0.459 120.602 120.200 -0.095 0.000 2.110 145 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 145 E C 2.089 178.654 176.600 -0.059 0.000 0.988 145 E CA 1.219 57.573 56.400 -0.077 0.000 0.804 145 E CB -0.167 29.488 29.700 -0.075 0.000 0.745 145 E HN 0.373 nan 8.360 nan 0.000 0.458 146 A N 0.782 123.567 122.820 -0.059 0.000 1.873 146 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 146 A C 2.641 180.199 177.584 -0.042 0.000 1.186 146 A CA 1.316 53.320 52.037 -0.055 0.000 0.616 146 A CB -0.893 18.067 19.000 -0.068 0.000 0.823 146 A HN 0.333 nan 8.150 nan 0.000 0.442 147 C N -0.601 118.681 119.300 -0.031 0.000 2.413 147 C HA -0.087 4.373 4.460 -0.000 0.000 0.276 147 C C 2.651 177.631 174.990 -0.017 0.000 1.236 147 C CA 1.101 60.116 59.018 -0.006 0.000 1.735 147 C CB -1.542 26.218 27.740 0.034 0.000 2.031 147 C HN 0.625 nan 8.230 nan 0.000 0.474 148 L N 0.985 122.188 121.223 -0.033 0.000 2.083 148 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 148 L C 2.855 179.718 176.870 -0.011 0.000 1.083 148 L CA 1.522 56.343 54.840 -0.032 0.000 0.752 148 L CB -0.779 41.251 42.059 -0.049 0.000 0.899 148 L HN 0.347 nan 8.230 nan 0.000 0.433 149 A N 0.400 123.209 122.820 -0.019 0.000 1.898 149 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 149 A C 2.423 180.002 177.584 -0.007 0.000 1.181 149 A CA 1.619 53.648 52.037 -0.015 0.000 0.620 149 A CB -1.156 17.828 19.000 -0.027 0.000 0.819 149 A HN 0.424 nan 8.150 nan 0.000 0.442 150 G N -0.416 108.376 108.800 -0.012 0.000 2.418 150 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 150 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 150 G C 1.583 176.492 174.900 0.015 0.000 1.158 150 G CA 0.905 45.999 45.100 -0.009 0.000 0.771 150 G HN 0.404 nan 8.290 nan 0.000 0.545 151 L N -0.187 121.053 121.223 0.028 0.000 1.994 151 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 151 L C 3.232 180.205 176.870 0.171 0.000 1.071 151 L CA 1.216 56.104 54.840 0.081 0.000 0.745 151 L CB -0.277 41.802 42.059 0.033 0.000 0.892 151 L HN 0.195 nan 8.230 nan 0.000 0.431 152 R N -0.519 120.046 120.500 0.109 0.000 2.103 152 R HA -0.219 4.121 4.340 -0.000 0.000 0.242 152 R C 2.171 178.487 176.300 0.027 0.000 1.142 152 R CA 1.496 57.647 56.100 0.085 0.000 0.960 152 R CB -0.497 29.826 30.300 0.039 0.000 0.858 152 R HN 0.445 nan 8.270 nan 0.000 0.439 153 A N 0.815 123.645 122.820 0.016 0.000 2.070 153 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 153 A C 2.034 179.604 177.584 -0.024 0.000 1.159 153 A CA 1.043 53.072 52.037 -0.013 0.000 0.656 153 A CB -0.325 18.666 19.000 -0.015 0.000 0.800 153 A HN 0.206 nan 8.150 nan 0.000 0.453 154 L N -0.974 120.262 121.223 0.022 0.000 2.418 154 L HA 0.016 4.356 4.340 -0.000 0.000 0.218 154 L C 1.432 178.228 176.870 -0.123 0.000 1.125 154 L CA 0.082 54.939 54.840 0.028 0.000 0.835 154 L CB -0.255 41.898 42.059 0.158 0.000 0.953 154 L HN 0.504 nan 8.230 nan 0.000 0.454 155 Q N 1.440 121.024 119.800 -0.359 0.000 2.304 155 Q HA 0.310 4.650 4.340 -0.000 0.000 0.260 155 Q C -0.513 175.230 176.000 -0.429 0.000 0.965 155 Q CA -0.131 55.165 55.803 -0.845 0.000 0.898 155 Q CB 0.895 29.027 28.738 -1.010 0.000 1.196 155 Q HN 0.240 nan 8.270 nan 0.000 0.402 156 L N 2.362 123.348 121.223 -0.395 0.000 2.448 156 L HA 0.199 4.539 4.340 -0.000 0.000 0.258 156 L C 1.450 178.215 176.870 -0.175 0.000 1.104 156 L CA -0.958 53.753 54.840 -0.215 0.000 0.800 156 L CB 0.390 42.354 42.059 -0.158 0.000 1.241 156 L HN 0.712 nan 8.230 nan 0.000 0.472 157 E N 1.175 121.316 120.200 -0.099 0.000 2.118 157 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 157 E C 1.293 177.869 176.600 -0.040 0.000 0.992 157 E CA 1.550 57.913 56.400 -0.062 0.000 0.804 157 E CB -0.214 29.466 29.700 -0.033 0.000 0.741 157 E HN 0.731 nan 8.360 nan 0.000 0.458 158 D N -1.081 119.307 120.400 -0.020 0.000 2.378 158 D HA -0.028 4.612 4.640 -0.000 0.000 0.227 158 D C 1.317 177.661 176.300 0.073 0.000 1.012 158 D CA 1.055 55.092 54.000 0.061 0.000 0.905 158 D CB -0.084 40.804 40.800 0.146 0.000 0.895 158 D HN 0.230 nan 8.370 nan 0.000 0.532 159 G N -0.253 108.502 108.800 -0.075 0.000 2.234 159 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.235 159 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.235 159 G C 0.542 175.277 174.900 -0.275 0.000 0.997 159 G CA 0.496 45.534 45.100 -0.103 0.000 0.623 159 G HN 0.839 nan 8.290 nan 0.000 0.514 160 S N -0.279 115.107 115.700 -0.523 0.000 2.652 160 S HA 0.822 5.292 4.470 -0.000 0.000 0.267 160 S C -0.168 174.192 174.600 -0.399 0.000 1.201 160 S CA -0.345 57.467 58.200 -0.647 0.000 0.996 160 S CB 1.250 63.709 63.200 -1.236 0.000 1.054 160 S HN 0.560 nan 8.310 nan 0.000 0.561 161 F N -1.279 118.584 119.950 -0.146 0.000 2.577 161 F HA 0.584 5.111 4.527 -0.000 0.000 0.318 161 F C 0.324 176.179 175.800 0.092 0.000 1.065 161 F CA -1.038 56.953 58.000 -0.015 0.000 0.929 161 F CB 1.488 40.504 39.000 0.026 0.000 1.237 161 F HN 0.665 nan 8.300 nan 0.000 0.468 162 C N 0.598 119.998 119.300 0.167 0.000 2.325 162 C HA 0.682 5.142 4.460 -0.000 0.000 0.370 162 C C 1.502 176.310 174.990 -0.304 0.000 1.217 162 C CA -0.038 59.004 59.018 0.039 0.000 2.254 162 C CB 1.326 29.052 27.740 -0.023 0.000 2.282 162 C HN 0.980 nan 8.230 nan 0.000 0.564 163 A N 0.549 122.970 122.820 -0.665 0.000 1.984 163 A HA 0.360 4.680 4.320 -0.000 0.000 0.214 163 A C 0.603 177.772 177.584 -0.691 0.000 1.173 163 A CA 1.213 52.561 52.037 -1.149 0.000 0.673 163 A CB -0.182 17.872 19.000 -1.577 0.000 0.830 163 A HN 1.255 nan 8.150 nan 0.000 0.453 164 V N -4.897 114.796 119.914 -0.368 0.000 2.925 164 V HA 0.503 4.623 4.120 -0.000 0.000 0.311 164 V C -2.358 173.683 176.094 -0.090 0.000 1.104 164 V CA -1.638 60.552 62.300 -0.183 0.000 0.954 164 V CB 1.832 33.604 31.823 -0.085 0.000 1.022 164 V HN 0.067 nan 8.190 nan 0.000 0.427 165 P HA -0.120 nan 4.420 nan 0.000 0.219 165 P C 0.906 178.200 177.300 -0.011 0.000 1.146 165 P CA 1.388 64.469 63.100 -0.032 0.000 0.808 165 P CB 0.418 32.101 31.700 -0.028 0.000 0.779 166 E N -0.227 119.978 120.200 0.009 0.000 2.418 166 E HA 0.230 4.580 4.350 -0.000 0.000 0.197 166 E C 1.103 177.722 176.600 0.031 0.000 1.026 166 E CA 0.833 57.255 56.400 0.038 0.000 0.862 166 E CB -0.589 29.163 29.700 0.087 0.000 0.799 166 E HN 0.355 nan 8.360 nan 0.000 0.518 167 G N -0.409 108.397 108.800 0.010 0.000 2.674 167 G HA2 0.205 4.165 3.960 -0.000 0.000 0.686 167 G HA3 0.205 4.165 3.960 -0.000 0.000 0.686 167 G C -0.267 174.647 174.900 0.024 0.000 1.195 167 G CA -0.485 44.624 45.100 0.014 0.000 0.776 167 G HN 0.610 nan 8.290 nan 0.000 0.654 168 S N -0.532 115.189 115.700 0.035 0.000 2.671 168 S HA 0.731 5.201 4.470 -0.000 0.000 0.270 168 S C -0.455 174.210 174.600 0.108 0.000 1.166 168 S CA 0.091 58.333 58.200 0.070 0.000 0.868 168 S CB 1.313 64.545 63.200 0.053 0.000 1.190 168 S HN 2.094 nan 8.310 nan 0.000 0.494 169 E N 1.511 121.809 120.200 0.163 0.000 2.392 169 E HA 0.292 4.642 4.350 -0.000 0.000 0.259 169 E C -0.842 175.906 176.600 0.247 0.000 1.108 169 E CA -0.372 56.127 56.400 0.166 0.000 0.916 169 E CB 0.042 29.831 29.700 0.149 0.000 0.989 169 E HN 0.737 nan 8.360 nan 0.000 0.432 170 N N 0.904 119.701 118.700 0.162 0.000 2.295 170 N HA 0.388 5.128 4.740 -0.000 0.000 0.293 170 N C -1.377 174.165 175.510 0.053 0.000 1.040 170 N CA -0.548 52.604 53.050 0.169 0.000 0.840 170 N CB 2.040 40.571 38.487 0.073 0.000 1.468 170 N HN 0.632 nan 8.380 nan 0.000 0.478 171 D N -0.157 120.229 120.400 -0.024 0.000 2.792 171 D HA 0.136 4.776 4.640 -0.000 0.000 0.335 171 D C 0.677 176.951 176.300 -0.044 0.000 1.353 171 D CA -0.683 53.298 54.000 -0.032 0.000 0.839 171 D CB 0.515 41.264 40.800 -0.085 0.000 1.396 171 D HN 0.187 nan 8.370 nan 0.000 0.479 172 M N 0.120 119.775 119.600 0.092 0.000 2.144 172 M HA -0.005 4.475 4.480 -0.000 0.000 0.260 172 M C 1.841 178.146 176.300 0.007 0.000 1.067 172 M CA 1.854 57.226 55.300 0.120 0.000 1.095 172 M CB -0.428 32.232 32.600 0.099 0.000 1.365 172 M HN 0.474 nan 8.290 nan 0.000 0.406 173 R N -1.313 119.085 120.500 -0.170 0.000 2.096 173 R HA -0.185 4.155 4.340 -0.000 0.000 0.240 173 R C 2.074 178.382 176.300 0.012 0.000 1.139 173 R CA 2.104 58.101 56.100 -0.173 0.000 0.952 173 R CB -0.759 29.277 30.300 -0.440 0.000 0.854 173 R HN 0.440 nan 8.270 nan 0.000 0.436 174 F N -0.446 119.548 119.950 0.072 0.000 2.558 174 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 174 F C 2.222 177.955 175.800 -0.112 0.000 1.119 174 F CA -0.155 57.848 58.000 0.005 0.000 1.451 174 F CB 0.037 39.064 39.000 0.045 0.000 1.091 174 F HN -0.167 nan 8.300 nan 0.000 0.563 175 V N -0.397 119.599 119.914 0.137 0.000 2.358 175 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 175 V C 2.038 178.119 176.094 -0.022 0.000 1.047 175 V CA 1.718 64.057 62.300 0.064 0.000 1.035 175 V CB -0.741 31.204 31.823 0.202 0.000 0.658 175 V HN 0.380 nan 8.190 nan 0.000 0.452 176 Y N 0.318 120.580 120.300 -0.063 0.000 2.181 176 Y HA -0.264 4.286 4.550 -0.000 0.000 0.288 176 Y C 2.535 178.298 175.900 -0.228 0.000 1.146 176 Y CA 1.647 59.685 58.100 -0.104 0.000 1.164 176 Y CB -0.726 37.707 38.460 -0.045 0.000 0.982 176 Y HN 0.240 nan 8.280 nan 0.000 0.515 177 C N 0.330 119.441 119.300 -0.315 0.000 2.432 177 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 177 C C 3.084 177.788 174.990 -0.476 0.000 1.249 177 C CA 1.271 59.998 59.018 -0.486 0.000 1.725 177 C CB -1.756 25.929 27.740 -0.092 0.000 2.028 177 C HN 0.736 nan 8.230 nan 0.000 0.477 178 A N 0.376 122.891 122.820 -0.507 0.000 1.908 178 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 178 A C 2.261 179.584 177.584 -0.435 0.000 1.181 178 A CA 2.401 54.062 52.037 -0.627 0.000 0.627 178 A CB -0.841 17.322 19.000 -1.394 0.000 0.818 178 A HN 0.566 nan 8.150 nan 0.000 0.445 179 S N -0.910 114.591 115.700 -0.332 0.000 2.356 179 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 179 S C 1.962 176.387 174.600 -0.291 0.000 1.032 179 S CA 1.463 59.581 58.200 -0.136 0.000 1.005 179 S CB -0.729 62.499 63.200 0.046 0.000 0.867 179 S HN 0.721 nan 8.310 nan 0.000 0.449 180 C N 1.296 120.314 119.300 -0.470 0.000 2.429 180 C HA 0.004 4.464 4.460 -0.000 0.000 0.277 180 C C 2.443 177.327 174.990 -0.176 0.000 1.262 180 C CA 0.274 59.068 59.018 -0.374 0.000 1.733 180 C CB -1.383 25.936 27.740 -0.701 0.000 2.010 180 C HN 0.545 nan 8.230 nan 0.000 0.483 181 I N 0.031 120.461 120.570 -0.234 0.000 2.142 181 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 181 I C 2.591 178.555 176.117 -0.256 0.000 1.078 181 I CA 1.503 62.706 61.300 -0.163 0.000 1.343 181 I CB -0.550 37.352 38.000 -0.163 0.000 1.046 181 I HN 0.358 nan 8.210 nan 0.000 0.405 182 C N -0.234 118.777 119.300 -0.480 0.000 2.413 182 C HA -0.233 4.227 4.460 -0.000 0.000 0.277 182 C C 2.796 177.263 174.990 -0.872 0.000 1.265 182 C CA 0.762 59.288 59.018 -0.820 0.000 1.752 182 C CB -1.058 25.845 27.740 -1.396 0.000 1.998 182 C HN 0.511 nan 8.230 nan 0.000 0.489 183 Y N 0.905 120.756 120.300 -0.747 0.000 2.163 183 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 183 Y C 2.492 178.408 175.900 0.027 0.000 1.136 183 Y CA 1.748 59.709 58.100 -0.232 0.000 1.147 183 Y CB -0.380 38.082 38.460 0.003 0.000 0.987 183 Y HN 0.230 nan 8.280 nan 0.000 0.509 184 M N -0.592 119.103 119.600 0.158 0.000 2.175 184 M HA -0.191 4.289 4.480 -0.000 0.000 0.264 184 M C 1.683 178.169 176.300 0.310 0.000 1.063 184 M CA 1.461 56.901 55.300 0.233 0.000 1.119 184 M CB -0.270 32.428 32.600 0.162 0.000 1.377 184 M HN 0.247 nan 8.290 nan 0.000 0.415 185 L N -0.019 121.265 121.223 0.102 0.000 2.599 185 L HA 0.021 4.361 4.340 -0.000 0.000 0.230 185 L C 0.434 177.302 176.870 -0.002 0.000 1.141 185 L CA -0.196 54.700 54.840 0.094 0.000 0.877 185 L CB -0.892 41.124 42.059 -0.072 0.000 1.009 185 L HN 0.431 nan 8.230 nan 0.000 0.447 186 N N 2.149 120.748 118.700 -0.167 0.000 2.707 186 N HA -0.271 4.469 4.740 -0.000 0.000 0.253 186 N C -0.467 174.927 175.510 -0.194 0.000 0.998 186 N CA 0.458 53.290 53.050 -0.363 0.000 0.751 186 N CB -0.863 37.131 38.487 -0.822 0.000 0.920 186 N HN 0.490 nan 8.380 nan 0.000 0.539 187 N N -0.048 118.491 118.700 -0.267 0.000 2.578 187 N HA 0.150 4.890 4.740 -0.000 0.000 0.282 187 N C -0.818 174.538 175.510 -0.257 0.000 1.119 187 N CA -0.522 52.438 53.050 -0.150 0.000 0.948 187 N CB 0.106 38.516 38.487 -0.128 0.000 1.546 187 N HN 0.259 nan 8.380 nan 0.000 0.525 188 W N 2.013 123.313 121.300 0.001 0.000 3.400 188 W HA 0.174 4.834 4.660 -0.000 0.000 0.347 188 W C 1.837 178.371 176.519 0.025 0.000 1.218 188 W CA -0.172 57.186 57.345 0.022 0.000 1.837 188 W CB 0.121 29.600 29.460 0.033 0.000 1.067 188 W HN 0.645 nan 8.180 nan 0.000 0.701 189 S N -1.342 114.431 115.700 0.121 0.000 2.555 189 S HA 0.004 4.474 4.470 -0.000 0.000 0.230 189 S C 1.943 176.586 174.600 0.072 0.000 0.978 189 S CA 0.827 59.081 58.200 0.090 0.000 0.934 189 S CB -0.399 62.826 63.200 0.040 0.000 0.766 189 S HN 0.267 nan 8.310 nan 0.000 0.533 190 G N 1.388 110.217 108.800 0.048 0.000 2.598 190 G HA2 0.311 4.271 3.960 -0.000 0.000 0.215 190 G HA3 0.311 4.271 3.960 -0.000 0.000 0.215 190 G C 0.361 175.354 174.900 0.156 0.000 1.131 190 G CA 0.550 45.678 45.100 0.048 0.000 0.785 190 G HN 0.747 nan 8.290 nan 0.000 0.539 191 M N -2.319 117.408 119.600 0.213 0.000 2.644 191 M HA 0.480 4.960 4.480 -0.000 0.000 0.273 191 M C -2.175 174.259 176.300 0.223 0.000 1.253 191 M CA -1.039 54.446 55.300 0.307 0.000 0.852 191 M CB 2.086 34.982 32.600 0.494 0.000 1.708 191 M HN -0.179 nan 8.290 nan 0.000 0.471 192 D N 2.150 122.647 120.400 0.162 0.000 2.494 192 D HA 0.255 4.895 4.640 -0.000 0.000 0.217 192 D C 0.670 177.042 176.300 0.120 0.000 1.153 192 D CA -0.150 53.908 54.000 0.098 0.000 0.954 192 D CB 0.854 41.673 40.800 0.031 0.000 1.034 192 D HN 0.842 nan 8.370 nan 0.000 0.518 193 M N 3.232 122.913 119.600 0.136 0.000 2.144 193 M HA -0.234 4.246 4.480 -0.000 0.000 0.260 193 M C 1.862 178.193 176.300 0.052 0.000 1.067 193 M CA 1.581 56.945 55.300 0.107 0.000 1.095 193 M CB 0.141 32.762 32.600 0.035 0.000 1.365 193 M HN 0.261 nan 8.290 nan 0.000 0.406 194 K N 0.120 120.537 120.400 0.028 0.000 2.063 194 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 194 K C 1.803 178.416 176.600 0.022 0.000 1.048 194 K CA 1.681 57.973 56.287 0.008 0.000 0.928 194 K CB -0.001 32.499 32.500 0.001 0.000 0.713 194 K HN 0.358 nan 8.250 nan 0.000 0.442 195 K N -0.215 120.205 120.400 0.034 0.000 2.103 195 K HA -0.056 4.263 4.320 -0.000 0.000 0.204 195 K C 2.119 178.770 176.600 0.085 0.000 1.052 195 K CA 0.973 57.283 56.287 0.039 0.000 0.945 195 K CB -0.048 32.456 32.500 0.006 0.000 0.722 195 K HN 0.194 nan 8.250 nan 0.000 0.443 196 A N 1.556 124.446 122.820 0.115 0.000 1.902 196 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 196 A C 2.089 179.774 177.584 0.168 0.000 1.181 196 A CA 1.239 53.391 52.037 0.193 0.000 0.623 196 A CB -0.560 18.603 19.000 0.273 0.000 0.818 196 A HN 0.163 nan 8.150 nan 0.000 0.443 197 I N -0.577 120.042 120.570 0.081 0.000 2.286 197 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 197 I C 2.841 178.955 176.117 -0.004 0.000 1.115 197 I CA 1.513 62.815 61.300 0.004 0.000 1.392 197 I CB -0.208 37.758 38.000 -0.058 0.000 1.065 197 I HN 0.433 nan 8.210 nan 0.000 0.418 198 S N 0.061 115.777 115.700 0.027 0.000 2.368 198 S HA -0.269 4.201 4.470 -0.000 0.000 0.225 198 S C 2.170 176.798 174.600 0.046 0.000 1.030 198 S CA 1.324 59.535 58.200 0.019 0.000 0.999 198 S CB -0.421 62.798 63.200 0.031 0.000 0.844 198 S HN 0.501 nan 8.310 nan 0.000 0.459 199 Y N 1.770 122.071 120.300 0.003 0.000 2.181 199 Y HA -0.018 4.532 4.550 -0.000 0.000 0.288 199 Y C 1.899 177.812 175.900 0.022 0.000 1.146 199 Y CA 1.754 59.865 58.100 0.018 0.000 1.164 199 Y CB -0.336 38.148 38.460 0.040 0.000 0.982 199 Y HN 0.301 nan 8.280 nan 0.000 0.515 200 I N -0.298 120.333 120.570 0.101 0.000 2.226 200 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 200 I C 2.547 178.664 176.117 -0.001 0.000 1.100 200 I CA 1.370 62.697 61.300 0.045 0.000 1.374 200 I CB -0.450 37.600 38.000 0.083 0.000 1.057 200 I HN 0.155 nan 8.210 nan 0.000 0.413 201 R N 0.690 121.166 120.500 -0.041 0.000 2.073 201 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 201 R C 2.380 178.674 176.300 -0.010 0.000 1.134 201 R CA 1.319 57.420 56.100 0.001 0.000 0.952 201 R CB -0.302 29.954 30.300 -0.074 0.000 0.850 201 R HN 0.316 nan 8.270 nan 0.000 0.433 202 R N 0.417 120.861 120.500 -0.093 0.000 2.293 202 R HA -0.065 4.274 4.340 -0.000 0.000 0.219 202 R C 2.113 178.300 176.300 -0.188 0.000 1.091 202 R CA 1.375 57.398 56.100 -0.129 0.000 1.004 202 R CB -0.044 30.165 30.300 -0.152 0.000 0.865 202 R HN 0.253 nan 8.270 nan 0.000 0.469 203 S N -0.342 115.217 115.700 -0.234 0.000 2.558 203 S HA 0.003 4.473 4.470 -0.000 0.000 0.217 203 S C 0.891 175.389 174.600 -0.169 0.000 0.975 203 S CA -0.291 57.763 58.200 -0.243 0.000 0.912 203 S CB 0.012 63.038 63.200 -0.290 0.000 0.776 203 S HN 0.187 nan 8.310 nan 0.000 0.526 204 M N 3.191 122.723 119.600 -0.114 0.000 2.246 204 M HA 0.230 4.710 4.480 -0.000 0.000 0.350 204 M C 0.344 176.547 176.300 -0.161 0.000 1.406 204 M CA 0.008 55.219 55.300 -0.149 0.000 1.089 204 M CB 0.710 33.263 32.600 -0.079 0.000 1.782 204 M HN 0.328 nan 8.290 nan 0.000 0.457 205 S N 3.670 119.217 115.700 -0.256 0.000 2.655 205 S HA 0.181 4.651 4.470 -0.000 0.000 0.265 205 S C 0.741 175.201 174.600 -0.234 0.000 1.240 205 S CA -0.408 57.638 58.200 -0.256 0.000 0.986 205 S CB 0.494 63.438 63.200 -0.427 0.000 0.985 205 S HN 0.752 nan 8.310 nan 0.000 0.562 206 Y N 0.708 120.966 120.300 -0.070 0.000 2.421 206 Y HA 0.071 4.621 4.550 -0.000 0.000 0.292 206 Y C 1.492 177.376 175.900 -0.026 0.000 1.136 206 Y CA 1.244 59.320 58.100 -0.040 0.000 1.255 206 Y CB -0.745 37.702 38.460 -0.021 0.000 0.991 206 Y HN 0.640 nan 8.280 nan 0.000 0.552 207 D N -1.024 118.894 120.400 -0.803 0.000 2.340 207 D HA -0.055 4.585 4.640 -0.000 0.000 0.220 207 D C 0.212 176.400 176.300 -0.188 0.000 1.039 207 D CA 0.475 54.245 54.000 -0.383 0.000 0.866 207 D CB -0.638 39.924 40.800 -0.396 0.000 0.913 207 D HN 0.463 nan 8.370 nan 0.000 0.523 208 N N -1.090 117.435 118.700 -0.292 0.000 2.984 208 N HA -0.097 4.643 4.740 -0.000 0.000 0.227 208 N C 0.690 175.900 175.510 -0.500 0.000 0.903 208 N CA 1.160 54.044 53.050 -0.277 0.000 0.995 208 N CB -1.532 36.896 38.487 -0.098 0.000 1.065 208 N HN 0.489 nan 8.380 nan 0.000 0.585 209 G N 0.019 108.223 108.800 -0.992 0.000 2.557 209 G HA2 0.605 4.565 3.960 -0.000 0.000 0.292 209 G HA3 0.605 4.565 3.960 -0.000 0.000 0.292 209 G C -0.279 174.115 174.900 -0.842 0.000 1.237 209 G CA -0.352 43.853 45.100 -1.492 0.000 0.978 209 G HN 0.028 nan 8.290 nan 0.000 0.498 210 L N 0.221 121.023 121.223 -0.702 0.000 2.317 210 L HA 0.703 5.043 4.340 -0.000 0.000 0.281 210 L C 0.764 177.441 176.870 -0.322 0.000 1.024 210 L CA -0.596 54.014 54.840 -0.384 0.000 0.810 210 L CB 1.214 43.135 42.059 -0.230 0.000 1.240 210 L HN 0.717 nan 8.230 nan 0.000 0.427 211 A N 2.003 124.686 122.820 -0.228 0.000 2.352 211 A HA 0.522 4.842 4.320 -0.000 0.000 0.299 211 A C 0.742 178.267 177.584 -0.098 0.000 1.160 211 A CA -0.318 51.629 52.037 -0.150 0.000 0.933 211 A CB 0.636 19.555 19.000 -0.134 0.000 1.387 211 A HN 0.679 nan 8.150 nan 0.000 0.487 212 Q N -0.669 119.091 119.800 -0.067 0.000 2.224 212 Q HA 0.107 4.447 4.340 -0.000 0.000 0.203 212 Q C 0.746 176.775 176.000 0.048 0.000 0.970 212 Q CA 1.386 57.173 55.803 -0.026 0.000 0.865 212 Q CB -0.003 28.704 28.738 -0.051 0.000 0.922 212 Q HN 0.910 nan 8.270 nan 0.000 0.445 213 G N -1.465 107.315 108.800 -0.033 0.000 2.559 213 G HA2 0.516 4.476 3.960 -0.000 0.000 0.291 213 G HA3 0.516 4.476 3.960 -0.000 0.000 0.291 213 G C -1.547 173.262 174.900 -0.152 0.000 1.424 213 G CA -0.389 44.653 45.100 -0.098 0.000 0.786 213 G HN 0.136 nan 8.290 nan 0.000 0.485 214 A N -0.803 121.898 122.820 -0.200 0.000 2.567 214 A HA 0.509 4.829 4.320 -0.000 0.000 0.240 214 A C 1.789 179.339 177.584 -0.056 0.000 1.053 214 A CA 1.835 53.794 52.037 -0.130 0.000 0.755 214 A CB -0.404 18.529 19.000 -0.110 0.000 0.978 214 A HN 2.850 nan 8.150 nan 0.000 0.507 215 G N 0.856 109.633 108.800 -0.038 0.000 2.267 215 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.257 215 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.257 215 G C 0.169 175.076 174.900 0.011 0.000 0.998 215 G CA 0.457 45.558 45.100 0.002 0.000 0.620 215 G HN 0.784 nan 8.290 nan 0.000 0.529 216 L N 1.195 122.409 121.223 -0.016 0.000 2.466 216 L HA 0.487 4.827 4.340 -0.000 0.000 0.257 216 L C 1.045 177.904 176.870 -0.020 0.000 1.189 216 L CA -0.677 54.157 54.840 -0.009 0.000 0.813 216 L CB 0.695 42.741 42.059 -0.020 0.000 1.118 216 L HN 0.460 nan 8.230 nan 0.000 0.471 217 E N 0.381 120.582 120.200 0.002 0.000 2.376 217 E HA 0.103 4.452 4.350 -0.000 0.000 0.266 217 E C -0.333 176.240 176.600 -0.046 0.000 1.009 217 E CA -0.388 56.012 56.400 -0.000 0.000 0.902 217 E CB 0.661 30.390 29.700 0.047 0.000 0.972 217 E HN 0.639 nan 8.360 nan 0.000 0.439 218 S N 4.435 120.048 115.700 -0.146 0.000 2.572 218 S HA 0.073 4.543 4.470 -0.000 0.000 0.279 218 S C -0.187 174.366 174.600 -0.078 0.000 1.341 218 S CA -0.479 57.547 58.200 -0.289 0.000 1.043 218 S CB 0.924 63.698 63.200 -0.710 0.000 0.887 218 S HN 0.659 nan 8.310 nan 0.000 0.516 219 H N 0.305 119.246 119.070 -0.215 0.000 2.930 219 H HA 0.367 4.923 4.556 -0.000 0.000 0.371 219 H C 1.183 176.546 175.328 0.058 0.000 1.169 219 H CA -0.038 56.006 56.048 -0.007 0.000 1.157 219 H CB 1.688 31.417 29.762 -0.054 0.000 1.789 219 H HN 0.738 nan 8.280 nan 0.000 0.547 220 G N 1.659 110.382 108.800 -0.128 0.000 2.440 220 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 220 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 220 G C 1.463 176.466 174.900 0.172 0.000 1.154 220 G CA 0.877 46.035 45.100 0.098 0.000 0.767 220 G HN 0.652 nan 8.290 nan 0.000 0.552 221 G N 0.872 109.812 108.800 0.235 0.000 2.404 221 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.215 221 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.215 221 G C 2.205 177.034 174.900 -0.118 0.000 1.174 221 G CA 1.759 46.736 45.100 -0.204 0.000 0.780 221 G HN 0.617 nan 8.290 nan 0.000 0.537 222 S N 0.071 115.761 115.700 -0.016 0.000 2.428 222 S HA -0.072 4.398 4.470 -0.000 0.000 0.230 222 S C 2.217 176.793 174.600 -0.041 0.000 1.014 222 S CA 1.705 59.872 58.200 -0.054 0.000 0.957 222 S CB -0.538 62.624 63.200 -0.063 0.000 0.784 222 S HN 0.264 nan 8.310 nan 0.000 0.499 223 T N 2.113 116.648 114.554 -0.032 0.000 2.777 223 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 223 T C 1.277 175.983 174.700 0.010 0.000 1.040 223 T CA 1.371 63.437 62.100 -0.056 0.000 1.141 223 T CB -0.525 68.302 68.868 -0.068 0.000 0.868 223 T HN 0.490 nan 8.240 nan 0.000 0.444 224 F N 1.511 121.441 119.950 -0.034 0.000 2.102 224 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 224 F C 2.409 178.157 175.800 -0.087 0.000 1.105 224 F CA 0.760 58.741 58.000 -0.032 0.000 1.239 224 F CB -0.848 38.188 39.000 0.060 0.000 0.991 224 F HN 0.156 nan 8.300 nan 0.000 0.474 225 C N 0.948 120.122 119.300 -0.209 0.000 2.413 225 C HA -0.103 4.357 4.460 -0.000 0.000 0.276 225 C C 3.101 178.011 174.990 -0.133 0.000 1.248 225 C CA 1.259 60.108 59.018 -0.280 0.000 1.742 225 C CB -1.974 25.729 27.740 -0.062 0.000 2.017 225 C HN 0.744 nan 8.230 nan 0.000 0.481 226 G N 0.603 109.365 108.800 -0.063 0.000 2.414 226 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.215 226 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.215 226 G C 1.382 176.287 174.900 0.008 0.000 1.188 226 G CA 0.703 45.816 45.100 0.021 0.000 0.783 226 G HN 0.346 nan 8.290 nan 0.000 0.537 227 I N 2.091 122.633 120.570 -0.047 0.000 2.179 227 I HA -0.141 4.029 4.170 -0.000 0.000 0.242 227 I C 3.278 179.337 176.117 -0.097 0.000 1.088 227 I CA 1.235 62.518 61.300 -0.027 0.000 1.357 227 I CB -1.393 36.581 38.000 -0.043 0.000 1.051 227 I HN 0.259 nan 8.210 nan 0.000 0.409 228 A N 0.211 122.844 122.820 -0.312 0.000 1.933 228 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 228 A C 2.595 180.178 177.584 -0.002 0.000 1.175 228 A CA 2.088 53.964 52.037 -0.268 0.000 0.628 228 A CB -0.754 17.791 19.000 -0.757 0.000 0.814 228 A HN 0.427 nan 8.150 nan 0.000 0.444 229 S N -0.108 115.627 115.700 0.058 0.000 2.356 229 S HA -0.104 4.366 4.470 -0.000 0.000 0.223 229 S C 1.825 176.475 174.600 0.084 0.000 1.032 229 S CA 1.488 59.765 58.200 0.129 0.000 1.005 229 S CB -0.462 62.825 63.200 0.145 0.000 0.867 229 S HN 0.524 nan 8.310 nan 0.000 0.449 230 L N 0.655 121.903 121.223 0.043 0.000 2.083 230 L HA -0.161 4.178 4.340 -0.000 0.000 0.209 230 L C 2.564 179.439 176.870 0.008 0.000 1.083 230 L CA 0.846 55.690 54.840 0.007 0.000 0.752 230 L CB -0.740 41.325 42.059 0.011 0.000 0.899 230 L HN 0.427 nan 8.230 nan 0.000 0.433 231 C N -0.600 118.717 119.300 0.029 0.000 2.429 231 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 231 C C 2.643 177.669 174.990 0.060 0.000 1.262 231 C CA 0.106 59.148 59.018 0.041 0.000 1.733 231 C CB -0.723 27.043 27.740 0.044 0.000 2.010 231 C HN 0.392 nan 8.230 nan 0.000 0.483 232 L N 0.463 121.728 121.223 0.070 0.000 2.131 232 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 232 L C 2.345 179.366 176.870 0.253 0.000 1.092 232 L CA 1.835 56.750 54.840 0.125 0.000 0.759 232 L CB -0.721 41.425 42.059 0.146 0.000 0.903 232 L HN 0.386 nan 8.230 nan 0.000 0.435 233 M N -1.621 117.975 119.600 -0.008 0.000 2.558 233 M HA 0.204 4.684 4.480 -0.000 0.000 0.255 233 M C 1.247 177.404 176.300 -0.238 0.000 1.113 233 M CA 0.721 55.765 55.300 -0.427 0.000 1.097 233 M CB -0.218 32.111 32.600 -0.453 0.000 1.426 233 M HN 0.325 nan 8.290 nan 0.000 0.488 234 G N 2.250 111.014 108.800 -0.059 0.000 2.272 234 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.280 234 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.280 234 G C 0.265 175.130 174.900 -0.058 0.000 1.067 234 G CA 0.228 45.315 45.100 -0.023 0.000 0.902 234 G HN 0.552 nan 8.290 nan 0.000 0.500 235 K N -0.684 119.675 120.400 -0.068 0.000 2.644 235 K HA 0.315 4.635 4.320 -0.000 0.000 0.198 235 K C 1.916 178.481 176.600 -0.058 0.000 1.113 235 K CA -0.530 55.711 56.287 -0.077 0.000 1.073 235 K CB 0.349 32.776 32.500 -0.122 0.000 0.811 235 K HN 0.339 nan 8.250 nan 0.000 0.508 236 L N 1.435 122.653 121.223 -0.010 0.000 1.970 236 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 236 L C 1.848 178.750 176.870 0.054 0.000 1.071 236 L CA 1.844 56.709 54.840 0.042 0.000 0.751 236 L CB 0.041 42.145 42.059 0.075 0.000 0.889 236 L HN 0.307 nan 8.230 nan 0.000 0.432 237 E N -0.284 119.942 120.200 0.043 0.000 2.118 237 E HA -0.311 4.039 4.350 -0.000 0.000 0.195 237 E C 1.876 178.488 176.600 0.019 0.000 0.992 237 E CA 1.493 57.921 56.400 0.046 0.000 0.804 237 E CB -0.238 29.482 29.700 0.033 0.000 0.741 237 E HN 0.610 nan 8.360 nan 0.000 0.458 238 E N 0.735 120.924 120.200 -0.019 0.000 2.107 238 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 238 E C 2.038 178.587 176.600 -0.085 0.000 0.982 238 E CA 0.805 57.179 56.400 -0.044 0.000 0.809 238 E CB 0.328 29.993 29.700 -0.058 0.000 0.756 238 E HN 0.027 nan 8.360 nan 0.000 0.459 239 V N 0.289 120.111 119.914 -0.154 0.000 2.446 239 V HA -0.004 4.115 4.120 -0.000 0.000 0.244 239 V C 0.756 176.624 176.094 -0.377 0.000 1.039 239 V CA 0.992 63.092 62.300 -0.333 0.000 1.045 239 V CB -0.178 31.320 31.823 -0.541 0.000 0.681 239 V HN 0.107 nan 8.190 nan 0.000 0.459 240 F N 0.521 120.464 119.950 -0.013 0.000 2.469 240 F HA 0.477 5.004 4.527 -0.000 0.000 0.332 240 F C 0.865 176.662 175.800 -0.005 0.000 1.103 240 F CA -0.762 57.231 58.000 -0.012 0.000 0.979 240 F CB 1.561 40.553 39.000 -0.013 0.000 1.137 240 F HN -0.012 nan 8.300 nan 0.000 0.463 241 S N 1.141 116.967 115.700 0.210 0.000 2.608 241 S HA 0.056 4.526 4.470 -0.000 0.000 0.261 241 S C 1.109 175.767 174.600 0.096 0.000 1.314 241 S CA -0.452 57.816 58.200 0.112 0.000 0.992 241 S CB 1.221 64.470 63.200 0.081 0.000 0.935 241 S HN 0.877 nan 8.310 nan 0.000 0.564 242 E N 0.555 120.793 120.200 0.063 0.000 2.077 242 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 242 E C 2.075 178.696 176.600 0.034 0.000 0.989 242 E CA 1.361 57.790 56.400 0.048 0.000 0.800 242 E CB -0.182 29.541 29.700 0.037 0.000 0.746 242 E HN 0.575 nan 8.360 nan 0.000 0.452 243 K N 0.495 120.914 120.400 0.031 0.000 2.057 243 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 243 K C 1.858 178.460 176.600 0.004 0.000 1.049 243 K CA 1.843 58.141 56.287 0.018 0.000 0.931 243 K CB -0.337 32.175 32.500 0.020 0.000 0.714 243 K HN 0.386 nan 8.250 nan 0.000 0.440 244 E N 0.057 120.263 120.200 0.011 0.000 2.051 244 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 244 E C 2.205 178.730 176.600 -0.125 0.000 0.991 244 E CA 1.696 58.069 56.400 -0.047 0.000 0.799 244 E CB -0.203 29.515 29.700 0.030 0.000 0.748 244 E HN 0.324 nan 8.360 nan 0.000 0.449 245 L N 1.299 122.486 121.223 -0.060 0.000 2.131 245 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 245 L C 2.036 178.884 176.870 -0.036 0.000 1.092 245 L CA 0.633 55.434 54.840 -0.065 0.000 0.759 245 L CB -0.406 41.667 42.059 0.023 0.000 0.903 245 L HN 0.177 nan 8.230 nan 0.000 0.435 246 N N 0.214 118.907 118.700 -0.012 0.000 2.188 246 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 246 N C 1.934 177.444 175.510 0.000 0.000 1.018 246 N CA 1.128 54.181 53.050 0.004 0.000 0.858 246 N CB -0.158 38.333 38.487 0.007 0.000 0.989 246 N HN 0.348 nan 8.380 nan 0.000 0.426 247 R N 0.559 121.046 120.500 -0.022 0.000 2.075 247 R HA 0.093 4.433 4.340 -0.000 0.000 0.232 247 R C 2.297 178.598 176.300 0.002 0.000 1.126 247 R CA 0.762 56.854 56.100 -0.013 0.000 0.963 247 R CB -0.225 30.051 30.300 -0.039 0.000 0.858 247 R HN 0.223 nan 8.270 nan 0.000 0.435 248 I N 1.049 121.577 120.570 -0.070 0.000 2.179 248 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 248 I C 2.074 178.237 176.117 0.077 0.000 1.088 248 I CA 1.434 62.700 61.300 -0.056 0.000 1.357 248 I CB -0.274 37.596 38.000 -0.216 0.000 1.051 248 I HN 0.126 nan 8.210 nan 0.000 0.409 249 K N 0.464 120.894 120.400 0.050 0.000 2.063 249 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 249 K C 2.258 178.919 176.600 0.103 0.000 1.048 249 K CA 1.520 57.861 56.287 0.089 0.000 0.928 249 K CB -0.265 32.280 32.500 0.075 0.000 0.713 249 K HN 0.088 nan 8.250 nan 0.000 0.442 250 R N 0.583 121.133 120.500 0.083 0.000 2.073 250 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 250 R C 1.882 178.231 176.300 0.081 0.000 1.134 250 R CA 1.669 57.808 56.100 0.065 0.000 0.952 250 R CB -0.774 29.555 30.300 0.049 0.000 0.850 250 R HN 0.390 nan 8.270 nan 0.000 0.433 251 W N -0.088 121.191 121.300 -0.035 0.000 2.355 251 W HA -0.230 4.430 4.660 -0.000 0.000 0.309 251 W C 2.049 178.564 176.519 -0.007 0.000 1.206 251 W CA 1.778 59.099 57.345 -0.040 0.000 1.284 251 W CB -0.588 28.823 29.460 -0.082 0.000 1.145 251 W HN 0.161 nan 8.180 nan 0.000 0.502 252 C N -0.197 119.269 119.300 0.276 0.000 2.436 252 C HA -0.201 4.259 4.460 -0.000 0.000 0.277 252 C C 2.676 177.692 174.990 0.043 0.000 1.241 252 C CA 1.204 60.325 59.018 0.171 0.000 1.721 252 C CB -1.546 26.342 27.740 0.247 0.000 2.043 252 C HN 0.448 nan 8.230 nan 0.000 0.472 253 I N 0.484 121.096 120.570 0.070 0.000 2.756 253 I HA -0.154 4.016 4.170 -0.000 0.000 0.262 253 I C 2.037 178.127 176.117 -0.046 0.000 1.225 253 I CA 1.151 62.494 61.300 0.072 0.000 1.472 253 I CB -0.074 37.975 38.000 0.082 0.000 1.094 253 I HN 0.274 nan 8.210 nan 0.000 0.454 254 M N -0.313 119.202 119.600 -0.141 0.000 2.619 254 M HA -0.015 4.465 4.480 -0.000 0.000 0.251 254 M C 1.705 177.832 176.300 -0.288 0.000 1.106 254 M CA 0.828 56.000 55.300 -0.212 0.000 1.086 254 M CB -0.833 31.622 32.600 -0.241 0.000 1.465 254 M HN 0.152 nan 8.290 nan 0.000 0.506 255 R N 0.387 120.716 120.500 -0.284 0.000 2.235 255 R HA 0.030 4.370 4.340 -0.000 0.000 0.213 255 R C 0.892 176.909 176.300 -0.472 0.000 1.059 255 R CA 0.209 56.139 56.100 -0.284 0.000 0.997 255 R CB -0.623 29.628 30.300 -0.082 0.000 0.884 255 R HN 0.540 nan 8.270 nan 0.000 0.462 256 Q N 1.075 120.588 119.800 -0.479 0.000 2.296 256 Q HA -0.004 4.336 4.340 -0.000 0.000 0.262 256 Q C 0.203 175.857 176.000 -0.576 0.000 0.981 256 Q CA 0.069 55.371 55.803 -0.835 0.000 0.905 256 Q CB 0.887 29.080 28.738 -0.908 0.000 1.186 256 Q HN -0.020 nan 8.270 nan 0.000 0.399 257 Q N 2.681 122.146 119.800 -0.559 0.000 2.471 257 Q HA 0.124 4.463 4.340 -0.000 0.000 0.241 257 Q C 0.139 175.969 176.000 -0.284 0.000 0.886 257 Q CA 1.257 56.830 55.803 -0.384 0.000 0.953 257 Q CB 0.657 29.171 28.738 -0.373 0.000 1.108 257 Q HN 0.874 nan 8.270 nan 0.000 0.575 258 N N -0.974 117.535 118.700 -0.317 0.000 2.532 258 N HA 0.032 4.772 4.740 -0.000 0.000 0.324 258 N C 0.764 176.146 175.510 -0.215 0.000 0.609 258 N CA 0.433 53.374 53.050 -0.181 0.000 1.102 258 N CB -0.305 38.138 38.487 -0.074 0.000 2.059 258 N HN 0.095 nan 8.380 nan 0.000 1.570 259 G N -0.995 107.613 108.800 -0.321 0.000 2.641 259 G HA2 0.576 4.536 3.960 -0.000 0.000 0.239 259 G HA3 0.576 4.536 3.960 -0.000 0.000 0.239 259 G C -1.431 173.264 174.900 -0.342 0.000 1.402 259 G CA -0.310 44.642 45.100 -0.246 0.000 1.046 259 G HN 0.128 nan 8.290 nan 0.000 0.565 260 Y N -0.635 119.598 120.300 -0.113 0.000 2.485 260 Y HA 0.441 4.991 4.550 -0.000 0.000 0.345 260 Y C 0.654 176.592 175.900 0.064 0.000 0.998 260 Y CA -0.869 57.196 58.100 -0.060 0.000 1.059 260 Y CB 1.721 40.219 38.460 0.063 0.000 1.234 260 Y HN 0.719 nan 8.280 nan 0.000 0.461 261 H N -1.435 117.646 119.070 0.018 0.000 2.615 261 H HA 0.607 5.163 4.556 -0.000 0.000 0.346 261 H C 0.500 175.465 175.328 -0.606 0.000 1.200 261 H CA -0.830 55.149 56.048 -0.115 0.000 1.264 261 H CB 1.925 31.614 29.762 -0.121 0.000 1.699 261 H HN 0.818 nan 8.280 nan 0.000 0.567 262 G N 0.061 108.279 108.800 -0.970 0.000 2.603 262 G HA2 0.075 4.034 3.960 -0.000 0.000 0.214 262 G HA3 0.075 4.034 3.960 -0.000 0.000 0.214 262 G C 0.227 174.607 174.900 -0.867 0.000 1.140 262 G CA -0.218 43.971 45.100 -1.517 0.000 0.800 262 G HN 0.763 nan 8.290 nan 0.000 0.533 263 R N -1.407 118.660 120.500 -0.721 0.000 2.664 263 R HA 0.380 4.720 4.340 -0.000 0.000 0.266 263 R C -3.498 172.311 176.300 -0.818 0.000 1.046 263 R CA -2.001 53.804 56.100 -0.492 0.000 0.885 263 R CB 0.257 30.455 30.300 -0.169 0.000 1.254 263 R HN -0.245 nan 8.270 nan 0.000 0.465 264 P HA -0.098 nan 4.420 nan 0.000 0.263 264 P C -0.498 176.650 177.300 -0.254 0.000 1.168 264 P CA 0.516 63.415 63.100 -0.334 0.000 0.759 264 P CB 0.215 31.851 31.700 -0.106 0.000 0.782 265 N N -0.660 117.968 118.700 -0.120 0.000 2.741 265 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 265 N C -0.334 175.146 175.510 -0.050 0.000 1.112 265 N CA 1.306 54.331 53.050 -0.041 0.000 0.750 265 N CB -0.705 37.768 38.487 -0.024 0.000 1.119 265 N HN 0.497 nan 8.380 nan 0.000 0.561 266 K N 0.484 120.814 120.400 -0.116 0.000 2.267 266 K HA 0.488 4.808 4.320 -0.000 0.000 0.246 266 K C -2.215 174.444 176.600 0.098 0.000 0.954 266 K CA -1.446 54.822 56.287 -0.031 0.000 0.824 266 K CB 1.911 34.359 32.500 -0.086 0.000 1.167 266 K HN -0.094 nan 8.250 nan 0.000 0.431 267 P HA 0.008 nan 4.420 nan 0.000 0.271 267 P C 0.198 177.646 177.300 0.246 0.000 1.218 267 P CA -0.431 62.732 63.100 0.105 0.000 0.780 267 P CB 0.529 32.205 31.700 -0.040 0.000 0.901 268 V N -0.809 119.187 119.914 0.138 0.000 3.096 268 V HA 0.380 4.500 4.120 -0.000 0.000 0.306 268 V C 0.008 176.352 176.094 0.416 0.000 1.088 268 V CA 0.030 62.413 62.300 0.138 0.000 1.129 268 V CB 0.542 32.179 31.823 -0.309 0.000 1.014 268 V HN 0.632 nan 8.190 nan 0.000 0.486 269 D N 1.511 122.202 120.400 0.485 0.000 2.970 269 D HA 0.305 4.945 4.640 -0.000 0.000 0.230 269 D C 0.778 177.333 176.300 0.425 0.000 1.276 269 D CA 0.005 54.323 54.000 0.529 0.000 0.910 269 D CB 2.219 43.315 40.800 0.493 0.000 1.590 269 D HN 0.647 nan 8.370 nan 0.000 0.551 270 T N 1.875 116.734 114.554 0.509 0.000 2.649 270 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 270 T C 2.009 176.789 174.700 0.133 0.000 1.036 270 T CA 2.372 64.704 62.100 0.388 0.000 1.157 270 T CB -0.624 68.424 68.868 0.300 0.000 0.861 270 T HN 0.779 nan 8.240 nan 0.000 0.445 271 C N 0.429 119.736 119.300 0.012 0.000 2.409 271 C HA -0.050 4.410 4.460 -0.000 0.000 0.284 271 C C 2.204 176.961 174.990 -0.387 0.000 1.354 271 C CA -0.189 58.637 59.018 -0.319 0.000 1.787 271 C CB -2.064 25.366 27.740 -0.516 0.000 1.900 271 C HN 0.500 nan 8.230 nan 0.000 0.520 272 Y N 1.901 122.281 120.300 0.133 0.000 2.509 272 Y HA 0.024 4.574 4.550 -0.000 0.000 0.293 272 Y C 2.843 178.669 175.900 -0.124 0.000 1.133 272 Y CA 1.202 59.380 58.100 0.129 0.000 1.283 272 Y CB -0.836 37.755 38.460 0.218 0.000 1.001 272 Y HN 0.342 nan 8.280 nan 0.000 0.555 273 S N -0.368 115.329 115.700 -0.005 0.000 2.442 273 S HA -0.172 4.298 4.470 -0.000 0.000 0.236 273 S C 1.699 176.093 174.600 -0.343 0.000 1.007 273 S CA 1.245 59.342 58.200 -0.171 0.000 0.965 273 S CB -0.396 62.812 63.200 0.013 0.000 0.773 273 S HN 0.542 nan 8.310 nan 0.000 0.504 274 F N 0.002 119.668 119.950 -0.474 0.000 2.315 274 F HA 0.202 4.729 4.527 -0.000 0.000 0.284 274 F C 1.597 177.045 175.800 -0.587 0.000 1.049 274 F CA 0.087 57.728 58.000 -0.599 0.000 1.323 274 F CB -0.631 37.947 39.000 -0.704 0.000 1.113 274 F HN 0.164 nan 8.300 nan 0.000 0.544 275 W N 0.460 121.425 121.300 -0.559 0.000 2.317 275 W HA -0.231 4.428 4.660 -0.000 0.000 0.318 275 W C 2.336 178.644 176.519 -0.351 0.000 1.227 275 W CA 1.636 58.640 57.345 -0.569 0.000 1.269 275 W CB -0.942 28.422 29.460 -0.160 0.000 1.155 275 W HN -0.165 nan 8.180 nan 0.000 0.484 276 V N 0.280 120.192 119.914 -0.005 0.000 2.346 276 V HA -0.098 4.022 4.120 -0.000 0.000 0.244 276 V C 2.395 178.319 176.094 -0.284 0.000 1.037 276 V CA 1.937 64.197 62.300 -0.068 0.000 1.029 276 V CB -1.633 30.155 31.823 -0.059 0.000 0.663 276 V HN 0.377 nan 8.190 nan 0.000 0.454 277 G N 0.125 108.569 108.800 -0.594 0.000 2.476 277 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 277 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 277 G C 1.737 176.215 174.900 -0.703 0.000 1.164 277 G CA 1.222 45.908 45.100 -0.690 0.000 0.768 277 G HN 0.609 nan 8.290 nan 0.000 0.560 278 A N -0.052 122.317 122.820 -0.752 0.000 1.969 278 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 278 A C 2.518 179.988 177.584 -0.190 0.000 1.169 278 A CA 2.333 54.005 52.037 -0.609 0.000 0.635 278 A CB -0.717 17.613 19.000 -1.117 0.000 0.810 278 A HN 0.309 nan 8.150 nan 0.000 0.445 279 T N 0.482 115.000 114.554 -0.060 0.000 2.737 279 T HA -0.060 4.290 4.350 -0.000 0.000 0.265 279 T C 1.803 176.524 174.700 0.035 0.000 1.038 279 T CA 1.403 63.538 62.100 0.058 0.000 1.144 279 T CB -0.367 68.576 68.868 0.124 0.000 0.866 279 T HN 0.375 nan 8.240 nan 0.000 0.434 280 L N 0.732 121.976 121.223 0.035 0.000 2.083 280 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 280 L C 2.613 179.561 176.870 0.130 0.000 1.083 280 L CA 1.236 56.156 54.840 0.135 0.000 0.752 280 L CB -0.436 41.790 42.059 0.278 0.000 0.899 280 L HN 0.184 nan 8.230 nan 0.000 0.433 281 K N 0.862 121.274 120.400 0.020 0.000 2.057 281 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 281 K C 1.946 178.562 176.600 0.027 0.000 1.049 281 K CA 1.504 57.802 56.287 0.019 0.000 0.931 281 K CB -0.320 32.088 32.500 -0.154 0.000 0.714 281 K HN 0.179 nan 8.250 nan 0.000 0.440 282 L N 0.302 121.533 121.223 0.013 0.000 2.201 282 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 282 L C 1.745 178.643 176.870 0.046 0.000 1.105 282 L CA 0.765 55.622 54.840 0.028 0.000 0.775 282 L CB -0.209 41.864 42.059 0.023 0.000 0.913 282 L HN 0.177 nan 8.230 nan 0.000 0.440 283 L N -0.618 120.642 121.223 0.062 0.000 2.611 283 L HA 0.041 4.381 4.340 -0.000 0.000 0.229 283 L C 0.627 177.550 176.870 0.089 0.000 1.137 283 L CA 0.064 54.949 54.840 0.075 0.000 0.901 283 L CB -0.173 41.935 42.059 0.080 0.000 1.098 283 L HN 0.187 nan 8.230 nan 0.000 0.456 284 K N 0.467 120.917 120.400 0.084 0.000 3.160 284 K HA -0.203 4.117 4.320 -0.000 0.000 0.280 284 K C 0.636 177.286 176.600 0.083 0.000 1.154 284 K CA 1.049 57.381 56.287 0.076 0.000 0.822 284 K CB -1.539 31.000 32.500 0.066 0.000 1.239 284 K HN 0.600 nan 8.250 nan 0.000 0.489 285 I N -4.377 116.270 120.570 0.129 0.000 4.160 285 I HA 0.181 4.351 4.170 -0.000 0.000 0.325 285 I C 1.236 177.437 176.117 0.139 0.000 1.455 285 I CA -0.670 60.725 61.300 0.159 0.000 1.142 285 I CB 0.091 38.278 38.000 0.311 0.000 1.262 285 I HN -0.014 nan 8.210 nan 0.000 0.483 286 F N 3.402 123.361 119.950 0.015 0.000 2.216 286 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 286 F C 2.568 178.444 175.800 0.126 0.000 1.085 286 F CA 2.344 60.391 58.000 0.077 0.000 1.326 286 F CB -0.129 38.895 39.000 0.040 0.000 1.027 286 F HN 0.395 nan 8.300 nan 0.000 0.497 287 Q N -1.226 118.480 119.800 -0.156 0.000 2.297 287 Q HA -0.257 4.082 4.340 -0.000 0.000 0.208 287 Q C 1.160 176.859 176.000 -0.501 0.000 0.981 287 Q CA 1.975 57.552 55.803 -0.378 0.000 0.876 287 Q CB -1.111 27.322 28.738 -0.508 0.000 0.921 287 Q HN 0.621 nan 8.270 nan 0.000 0.446 288 Y N 2.099 122.334 120.300 -0.107 0.000 2.466 288 Y HA 0.127 4.677 4.550 -0.000 0.000 0.272 288 Y C 1.125 176.957 175.900 -0.113 0.000 1.169 288 Y CA -0.098 57.934 58.100 -0.112 0.000 1.285 288 Y CB 0.489 38.919 38.460 -0.051 0.000 1.078 288 Y HN 0.171 nan 8.280 nan 0.000 0.523 289 T N -1.825 112.707 114.554 -0.036 0.000 2.824 289 T HA 0.065 4.415 4.350 -0.000 0.000 0.277 289 T C 0.082 174.781 174.700 -0.002 0.000 0.975 289 T CA -0.982 61.117 62.100 -0.001 0.000 0.966 289 T CB 1.160 70.034 68.868 0.010 0.000 1.054 289 T HN 0.098 nan 8.240 nan 0.000 0.533 290 N N 0.612 119.334 118.700 0.036 0.000 2.415 290 N HA 0.136 4.876 4.740 -0.000 0.000 0.246 290 N C 0.378 176.015 175.510 0.211 0.000 1.078 290 N CA -0.487 52.594 53.050 0.051 0.000 0.942 290 N CB -0.219 38.265 38.487 -0.005 0.000 1.140 290 N HN 0.714 nan 8.380 nan 0.000 0.501 291 F N 1.447 121.342 119.950 -0.092 0.000 2.113 291 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 291 F C 2.203 178.009 175.800 0.009 0.000 1.103 291 F CA 0.596 58.569 58.000 -0.046 0.000 1.248 291 F CB 0.221 39.187 39.000 -0.058 0.000 0.999 291 F HN 0.479 nan 8.300 nan 0.000 0.475 292 E N 1.391 121.717 120.200 0.210 0.000 2.058 292 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 292 E C 1.823 178.485 176.600 0.103 0.000 0.997 292 E CA 1.756 58.232 56.400 0.126 0.000 0.801 292 E CB -0.224 29.525 29.700 0.081 0.000 0.746 292 E HN 0.234 nan 8.360 nan 0.000 0.450 293 K N -0.085 120.365 120.400 0.084 0.000 2.148 293 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 293 K C 2.087 178.753 176.600 0.111 0.000 1.050 293 K CA 1.164 57.494 56.287 0.071 0.000 0.942 293 K CB -0.237 32.273 32.500 0.017 0.000 0.724 293 K HN 0.105 nan 8.250 nan 0.000 0.446 294 N N 1.750 120.523 118.700 0.121 0.000 2.080 294 N HA -0.174 4.566 4.740 -0.000 0.000 0.189 294 N C 1.743 177.366 175.510 0.189 0.000 1.036 294 N CA 1.335 54.497 53.050 0.186 0.000 0.846 294 N CB -0.032 38.611 38.487 0.260 0.000 1.015 294 N HN 0.066 nan 8.380 nan 0.000 0.423 295 R N 0.155 120.730 120.500 0.124 0.000 2.091 295 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 295 R C 1.985 178.350 176.300 0.107 0.000 1.136 295 R CA 1.851 58.002 56.100 0.085 0.000 0.959 295 R CB -0.490 29.847 30.300 0.061 0.000 0.856 295 R HN 0.357 nan 8.270 nan 0.000 0.437 296 N N -0.573 118.197 118.700 0.117 0.000 2.104 296 N HA -0.259 4.481 4.740 -0.000 0.000 0.190 296 N C 1.714 177.290 175.510 0.111 0.000 1.024 296 N CA 1.629 54.743 53.050 0.105 0.000 0.853 296 N CB -0.328 38.218 38.487 0.098 0.000 1.008 296 N HN 0.354 nan 8.380 nan 0.000 0.424 297 Y N 0.863 121.212 120.300 0.081 0.000 2.114 297 Y HA -0.060 4.490 4.550 -0.000 0.000 0.284 297 Y C 1.965 177.945 175.900 0.133 0.000 1.143 297 Y CA 1.652 59.812 58.100 0.100 0.000 1.135 297 Y CB -0.378 38.139 38.460 0.095 0.000 0.980 297 Y HN 0.120 nan 8.280 nan 0.000 0.499 298 I N 0.020 120.656 120.570 0.111 0.000 2.118 298 I HA -0.385 3.784 4.170 -0.000 0.000 0.241 298 I C 2.319 178.508 176.117 0.120 0.000 1.070 298 I CA 1.747 63.080 61.300 0.055 0.000 1.327 298 I CB -0.630 37.375 38.000 0.009 0.000 1.034 298 I HN 0.272 nan 8.210 nan 0.000 0.405 299 L N 0.544 121.858 121.223 0.153 0.000 2.191 299 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 299 L C 2.653 179.571 176.870 0.081 0.000 1.103 299 L CA 1.392 56.367 54.840 0.224 0.000 0.769 299 L CB -0.637 41.528 42.059 0.177 0.000 0.908 299 L HN 0.396 nan 8.230 nan 0.000 0.438 300 S N -1.599 114.076 115.700 -0.042 0.000 2.515 300 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 300 S C 1.682 176.217 174.600 -0.109 0.000 0.987 300 S CA 0.982 59.127 58.200 -0.093 0.000 0.936 300 S CB -0.565 62.548 63.200 -0.145 0.000 0.766 300 S HN 0.549 nan 8.310 nan 0.000 0.528 301 T N -1.833 112.667 114.554 -0.090 0.000 3.105 301 T HA 0.259 4.609 4.350 -0.000 0.000 0.253 301 T C 0.319 175.026 174.700 0.011 0.000 1.047 301 T CA -0.512 61.576 62.100 -0.020 0.000 0.944 301 T CB -0.226 68.645 68.868 0.005 0.000 1.016 301 T HN 0.450 nan 8.240 nan 0.000 0.544 302 Q N 1.800 121.562 119.800 -0.063 0.000 2.313 302 Q HA 0.093 4.433 4.340 -0.000 0.000 0.266 302 Q C -0.752 175.095 176.000 -0.255 0.000 0.989 302 Q CA -0.274 55.298 55.803 -0.386 0.000 0.890 302 Q CB 0.557 29.095 28.738 -0.334 0.000 1.200 302 Q HN 0.312 nan 8.270 nan 0.000 0.396 303 D N 4.072 124.292 120.400 -0.300 0.000 2.411 303 D HA 0.074 4.714 4.640 -0.000 0.000 0.225 303 D C 0.382 176.559 176.300 -0.206 0.000 1.156 303 D CA -0.016 53.874 54.000 -0.182 0.000 0.874 303 D CB 0.585 41.300 40.800 -0.142 0.000 1.034 303 D HN 0.596 nan 8.370 nan 0.000 0.502 304 R N 2.572 122.975 120.500 -0.162 0.000 2.237 304 R HA -0.048 4.292 4.340 -0.000 0.000 0.219 304 R C 1.569 177.781 176.300 -0.146 0.000 1.080 304 R CA 0.230 56.228 56.100 -0.170 0.000 0.995 304 R CB 0.369 30.596 30.300 -0.121 0.000 0.875 304 R HN 0.483 nan 8.270 nan 0.000 0.462 305 L N 0.318 121.476 121.223 -0.108 0.000 2.185 305 L HA -0.015 4.325 4.340 -0.000 0.000 0.198 305 L C 2.020 178.844 176.870 -0.077 0.000 1.079 305 L CA 1.473 56.265 54.840 -0.080 0.000 0.780 305 L CB -0.391 41.640 42.059 -0.047 0.000 0.955 305 L HN 0.064 nan 8.230 nan 0.000 0.462 306 V N -1.870 118.012 119.914 -0.053 0.000 3.590 306 V HA 0.492 4.612 4.120 -0.000 0.000 0.265 306 V C 0.894 177.014 176.094 0.042 0.000 1.239 306 V CA 0.549 62.853 62.300 0.006 0.000 1.117 306 V CB -0.287 31.575 31.823 0.064 0.000 0.818 306 V HN 0.612 nan 8.190 nan 0.000 0.451 307 G N -0.681 108.045 108.800 -0.122 0.000 2.685 307 G HA2 0.397 4.357 3.960 -0.000 0.000 0.387 307 G HA3 0.397 4.357 3.960 -0.000 0.000 0.387 307 G C 0.524 175.121 174.900 -0.506 0.000 1.324 307 G CA -0.290 44.653 45.100 -0.262 0.000 0.878 307 G HN 2.433 nan 8.290 nan 0.000 0.527 308 G N -2.117 106.305 108.800 -0.630 0.000 2.855 308 G HA2 0.336 4.296 3.960 -0.000 0.000 0.352 308 G HA3 0.336 4.296 3.960 -0.000 0.000 0.352 308 G C -0.374 174.028 174.900 -0.831 0.000 1.415 308 G CA 0.351 44.683 45.100 -1.280 0.000 0.871 308 G HN 1.800 nan 8.290 nan 0.000 0.543 309 F N 0.043 119.702 119.950 -0.486 0.000 2.579 309 F HA 0.821 5.348 4.527 -0.000 0.000 0.324 309 F C 0.862 176.584 175.800 -0.129 0.000 1.058 309 F CA 0.068 57.932 58.000 -0.227 0.000 0.944 309 F CB 2.091 40.987 39.000 -0.174 0.000 1.245 309 F HN 0.961 nan 8.300 nan 0.000 0.477 310 A N 1.321 124.195 122.820 0.090 0.000 2.312 310 A HA 0.530 4.850 4.320 -0.000 0.000 0.310 310 A C 0.858 178.353 177.584 -0.149 0.000 1.139 310 A CA -0.599 51.404 52.037 -0.057 0.000 0.886 310 A CB 1.242 20.219 19.000 -0.038 0.000 1.350 310 A HN 0.876 nan 8.150 nan 0.000 0.479 311 K N -1.041 119.035 120.400 -0.541 0.000 2.103 311 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 311 K C -0.425 176.121 176.600 -0.090 0.000 1.052 311 K CA 0.656 56.620 56.287 -0.538 0.000 0.945 311 K CB -0.000 31.850 32.500 -1.083 0.000 0.722 311 K HN 0.593 nan 8.250 nan 0.000 0.443 312 W N 1.792 123.134 121.300 0.069 0.000 2.902 312 W HA 0.413 5.073 4.660 -0.000 0.000 0.346 312 W C -2.615 173.917 176.519 0.022 0.000 1.139 312 W CA -3.141 54.280 57.345 0.126 0.000 1.139 312 W CB 0.089 29.622 29.460 0.123 0.000 1.439 312 W HN -0.182 nan 8.180 nan 0.000 0.558 313 P HA 0.144 nan 4.420 nan 0.000 0.271 313 P C 0.224 177.593 177.300 0.114 0.000 1.218 313 P CA 1.156 64.309 63.100 0.088 0.000 0.780 313 P CB 0.273 31.992 31.700 0.032 0.000 0.901 314 D N -1.285 119.155 120.400 0.067 0.000 2.800 314 D HA -0.150 4.490 4.640 -0.000 0.000 0.232 314 D C 0.109 176.454 176.300 0.074 0.000 1.137 314 D CA 1.224 55.262 54.000 0.063 0.000 0.718 314 D CB -1.957 38.874 40.800 0.052 0.000 1.084 314 D HN 0.556 nan 8.370 nan 0.000 0.432 315 S N -2.261 113.490 115.700 0.085 0.000 2.634 315 S HA 0.622 5.092 4.470 -0.000 0.000 0.296 315 S C -0.425 174.230 174.600 0.092 0.000 1.104 315 S CA -0.415 57.817 58.200 0.053 0.000 0.920 315 S CB 1.228 64.483 63.200 0.092 0.000 1.111 315 S HN 0.538 nan 8.310 nan 0.000 0.493 316 H N 2.511 121.597 119.070 0.026 0.000 2.803 316 H HA 0.268 4.824 4.556 -0.000 0.000 0.330 316 H C -1.891 173.452 175.328 0.025 0.000 1.057 316 H CA -1.497 54.574 56.048 0.038 0.000 1.458 316 H CB 0.665 30.466 29.762 0.067 0.000 1.470 316 H HN 0.436 nan 8.280 nan 0.000 0.560 317 P HA 0.055 nan 4.420 nan 0.000 0.276 317 P C -1.046 176.398 177.300 0.240 0.000 1.244 317 P CA -0.355 62.802 63.100 0.096 0.000 0.801 317 P CB 1.448 33.119 31.700 -0.047 0.000 1.006 318 D N -1.241 119.314 120.400 0.258 0.000 2.583 318 D HA 0.458 5.098 4.640 -0.000 0.000 0.248 318 D C 0.835 177.382 176.300 0.412 0.000 1.209 318 D CA -0.990 53.241 54.000 0.385 0.000 0.848 318 D CB 0.507 41.504 40.800 0.327 0.000 1.431 318 D HN 0.163 nan 8.370 nan 0.000 0.436 319 A N 0.514 123.607 122.820 0.455 0.000 1.908 319 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 319 A C 1.984 179.627 177.584 0.099 0.000 1.181 319 A CA 1.618 53.941 52.037 0.478 0.000 0.627 319 A CB -0.985 18.302 19.000 0.479 0.000 0.818 319 A HN 0.654 nan 8.150 nan 0.000 0.445 320 L N -1.496 119.659 121.223 -0.114 0.000 2.017 320 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 320 L C 2.459 179.093 176.870 -0.394 0.000 1.073 320 L CA 2.238 56.663 54.840 -0.691 0.000 0.745 320 L CB -0.368 41.541 42.059 -0.250 0.000 0.894 320 L HN 0.540 nan 8.230 nan 0.000 0.432 321 H N -0.709 118.328 119.070 -0.055 0.000 2.462 321 H HA 0.043 4.599 4.556 -0.000 0.000 0.292 321 H C 2.135 177.426 175.328 -0.063 0.000 1.049 321 H CA 1.017 57.050 56.048 -0.025 0.000 1.334 321 H CB -0.117 29.650 29.762 0.008 0.000 1.404 321 H HN 0.514 nan 8.280 nan 0.000 0.544 322 A N 0.223 123.081 122.820 0.063 0.000 1.873 322 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 322 A C 2.067 179.683 177.584 0.054 0.000 1.186 322 A CA 1.460 53.528 52.037 0.053 0.000 0.616 322 A CB -0.886 17.986 19.000 -0.214 0.000 0.823 322 A HN 0.518 nan 8.150 nan 0.000 0.442 323 Y N -0.539 119.688 120.300 -0.123 0.000 2.163 323 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 323 Y C 1.898 177.416 175.900 -0.636 0.000 1.136 323 Y CA 1.680 59.556 58.100 -0.373 0.000 1.147 323 Y CB -0.526 37.487 38.460 -0.746 0.000 0.987 323 Y HN 0.284 nan 8.280 nan 0.000 0.509 324 F N -0.424 119.159 119.950 -0.612 0.000 2.325 324 F HA 0.001 4.528 4.527 -0.000 0.000 0.299 324 F C 2.532 177.945 175.800 -0.644 0.000 1.090 324 F CA 0.746 58.267 58.000 -0.799 0.000 1.392 324 F CB -0.621 37.922 39.000 -0.762 0.000 1.053 324 F HN 0.139 nan 8.300 nan 0.000 0.521 325 G N 0.384 108.899 108.800 -0.475 0.000 2.402 325 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 325 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 325 G C 1.684 176.103 174.900 -0.802 0.000 1.162 325 G CA 0.644 45.303 45.100 -0.734 0.000 0.777 325 G HN 0.322 nan 8.290 nan 0.000 0.539 326 I N 0.265 120.413 120.570 -0.703 0.000 2.252 326 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 326 I C 2.669 178.502 176.117 -0.474 0.000 1.102 326 I CA 0.535 61.543 61.300 -0.487 0.000 1.385 326 I CB -0.133 37.751 38.000 -0.193 0.000 1.064 326 I HN 0.183 nan 8.210 nan 0.000 0.414 327 C N 0.685 119.622 119.300 -0.606 0.000 2.435 327 C HA -0.060 4.400 4.460 -0.000 0.000 0.279 327 C C 2.910 177.743 174.990 -0.262 0.000 1.321 327 C CA 0.923 59.631 59.018 -0.516 0.000 1.752 327 C CB -1.654 25.540 27.740 -0.909 0.000 1.959 327 C HN 0.664 nan 8.230 nan 0.000 0.500 328 G N 0.347 108.981 108.800 -0.276 0.000 2.421 328 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 328 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 328 G C 1.414 176.166 174.900 -0.247 0.000 1.171 328 G CA 0.577 45.542 45.100 -0.224 0.000 0.775 328 G HN 0.334 nan 8.290 nan 0.000 0.543 329 L N 1.302 122.342 121.223 -0.306 0.000 2.046 329 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 329 L C 3.084 179.797 176.870 -0.261 0.000 1.077 329 L CA 1.944 56.603 54.840 -0.302 0.000 0.747 329 L CB -1.089 40.707 42.059 -0.437 0.000 0.896 329 L HN 0.339 nan 8.230 nan 0.000 0.432 330 S N -0.895 114.651 115.700 -0.258 0.000 2.383 330 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 330 S C 2.023 176.534 174.600 -0.148 0.000 1.030 330 S CA 0.891 58.979 58.200 -0.186 0.000 1.002 330 S CB -0.166 62.930 63.200 -0.173 0.000 0.829 330 S HN 0.253 nan 8.310 nan 0.000 0.467 331 L N 1.244 122.347 121.223 -0.199 0.000 2.127 331 L HA 0.093 4.433 4.340 -0.000 0.000 0.211 331 L C 2.209 179.041 176.870 -0.063 0.000 1.089 331 L CA 1.741 56.434 54.840 -0.245 0.000 0.757 331 L CB -0.912 40.753 42.059 -0.657 0.000 0.899 331 L HN 0.503 nan 8.230 nan 0.000 0.434 332 M N -1.388 118.123 119.600 -0.149 0.000 2.428 332 M HA 0.095 4.575 4.480 -0.000 0.000 0.239 332 M C -0.467 175.808 176.300 -0.041 0.000 1.121 332 M CA 0.001 55.126 55.300 -0.292 0.000 1.019 332 M CB 0.133 32.355 32.600 -0.630 0.000 1.485 332 M HN 0.085 nan 8.290 nan 0.000 0.484 333 E N 1.872 122.044 120.200 -0.047 0.000 6.456 333 E HA -0.162 4.188 4.350 -0.000 0.000 0.224 333 E C -0.449 176.127 176.600 -0.040 0.000 1.370 333 E CA 0.257 56.645 56.400 -0.021 0.000 1.397 333 E CB -0.450 29.274 29.700 0.041 0.000 0.962 333 E HN 0.274 nan 8.360 nan 0.000 0.301 334 E N 1.606 121.749 120.200 -0.095 0.000 2.244 334 E HA 0.365 4.715 4.350 -0.000 0.000 0.266 334 E C -0.815 175.742 176.600 -0.072 0.000 0.914 334 E CA -0.672 55.657 56.400 -0.119 0.000 0.794 334 E CB 1.839 31.372 29.700 -0.278 0.000 1.210 334 E HN 0.225 nan 8.360 nan 0.000 0.414 335 S N 2.811 118.501 115.700 -0.018 0.000 2.811 335 S HA 0.295 4.765 4.470 -0.000 0.000 0.325 335 S C 0.677 175.328 174.600 0.085 0.000 1.224 335 S CA 1.290 59.517 58.200 0.046 0.000 1.125 335 S CB -1.136 62.114 63.200 0.084 0.000 0.867 335 S HN 1.041 nan 8.310 nan 0.000 0.512 336 G N 4.715 113.558 108.800 0.073 0.000 2.256 336 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.272 336 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.272 336 G C -0.171 174.793 174.900 0.107 0.000 1.076 336 G CA 0.170 45.333 45.100 0.105 0.000 0.882 336 G HN 0.787 nan 8.290 nan 0.000 0.497 337 I N 0.136 120.724 120.570 0.029 0.000 2.497 337 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 337 I C 1.047 177.156 176.117 -0.014 0.000 1.060 337 I CA -1.154 60.145 61.300 -0.002 0.000 1.071 337 I CB 1.392 39.321 38.000 -0.120 0.000 1.216 337 I HN 0.151 nan 8.210 nan 0.000 0.442 338 C N 4.198 123.500 119.300 0.004 0.000 2.674 338 C HA -0.032 4.428 4.460 -0.000 0.000 0.405 338 C C 1.019 176.001 174.990 -0.013 0.000 1.285 338 C CA -0.097 58.923 59.018 0.002 0.000 1.845 338 C CB -0.368 27.378 27.740 0.009 0.000 2.689 338 C HN 0.744 nan 8.230 nan 0.000 0.643 339 K N 1.708 122.109 120.400 0.001 0.000 2.350 339 K HA 0.426 4.746 4.320 -0.000 0.000 0.279 339 K C -0.493 176.119 176.600 0.021 0.000 1.027 339 K CA -0.349 55.940 56.287 0.002 0.000 0.969 339 K CB 0.668 33.176 32.500 0.014 0.000 0.954 339 K HN 0.554 nan 8.250 nan 0.000 0.474 340 V N 4.756 124.682 119.914 0.020 0.000 2.539 340 V HA 0.129 4.249 4.120 -0.000 0.000 0.292 340 V C -0.684 175.502 176.094 0.153 0.000 1.045 340 V CA -0.635 61.711 62.300 0.076 0.000 0.945 340 V CB 1.196 33.048 31.823 0.049 0.000 0.993 340 V HN 0.946 nan 8.190 nan 0.000 0.464 341 H N 8.951 128.086 119.070 0.108 0.000 2.908 341 H HA 0.370 4.926 4.556 -0.000 0.000 0.269 341 H C -1.710 173.740 175.328 0.202 0.000 1.303 341 H CA -2.138 53.985 56.048 0.126 0.000 1.341 341 H CB 1.206 31.040 29.762 0.120 0.000 1.519 341 H HN 0.546 nan 8.280 nan 0.000 0.505 342 P HA -0.276 nan 4.420 nan 0.000 0.219 342 P C 1.104 178.728 177.300 0.541 0.000 1.158 342 P CA 2.271 65.586 63.100 0.359 0.000 0.895 342 P CB 0.192 31.957 31.700 0.109 0.000 0.792 343 A N -1.365 121.764 122.820 0.515 0.000 1.970 343 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 343 A C 2.175 180.005 177.584 0.409 0.000 1.170 343 A CA 0.877 53.155 52.037 0.403 0.000 0.645 343 A CB -1.132 18.017 19.000 0.249 0.000 0.816 343 A HN 0.176 nan 8.150 nan 0.000 0.447 344 L N -0.903 120.462 121.223 0.237 0.000 2.529 344 L HA 0.197 4.537 4.340 -0.000 0.000 0.223 344 L C 0.622 177.717 176.870 0.374 0.000 1.113 344 L CA 0.865 55.740 54.840 0.059 0.000 0.861 344 L CB -0.642 41.144 42.059 -0.454 0.000 1.012 344 L HN 0.566 nan 8.230 nan 0.000 0.461 345 N N -0.285 118.732 118.700 0.528 0.000 2.738 345 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 345 N C -0.829 174.948 175.510 0.446 0.000 1.047 345 N CA 0.975 54.361 53.050 0.560 0.000 0.707 345 N CB -1.082 37.864 38.487 0.765 0.000 0.937 345 N HN 0.239 nan 8.380 nan 0.000 0.545 346 V N -3.323 116.768 119.914 0.294 0.000 3.216 346 V HA 0.804 4.924 4.120 -0.000 0.000 0.302 346 V C 0.516 176.696 176.094 0.144 0.000 1.286 346 V CA -0.506 61.913 62.300 0.197 0.000 1.048 346 V CB 1.403 33.319 31.823 0.155 0.000 1.081 346 V HN 0.511 nan 8.190 nan 0.000 0.442 347 S N 0.541 116.288 115.700 0.078 0.000 2.563 347 S HA 0.123 4.593 4.470 -0.000 0.000 0.284 347 S C 1.379 176.039 174.600 0.099 0.000 1.331 347 S CA 0.481 58.719 58.200 0.064 0.000 1.047 347 S CB 0.798 64.011 63.200 0.022 0.000 0.859 347 S HN 1.840 nan 8.310 nan 0.000 0.514 348 T N 0.385 115.003 114.554 0.107 0.000 2.833 348 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 348 T C 1.775 176.525 174.700 0.082 0.000 1.054 348 T CA 1.165 63.340 62.100 0.125 0.000 1.135 348 T CB -0.479 68.441 68.868 0.087 0.000 0.869 348 T HN 0.731 nan 8.240 nan 0.000 0.466 349 R N 1.221 121.751 120.500 0.050 0.000 2.096 349 R HA -0.152 4.188 4.340 -0.000 0.000 0.240 349 R C 2.334 178.646 176.300 0.020 0.000 1.139 349 R CA 2.110 58.227 56.100 0.028 0.000 0.952 349 R CB -0.952 29.358 30.300 0.016 0.000 0.854 349 R HN 0.454 nan 8.270 nan 0.000 0.436 350 T N 0.417 114.984 114.554 0.022 0.000 2.708 350 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 350 T C 1.904 176.608 174.700 0.006 0.000 1.037 350 T CA 1.735 63.839 62.100 0.007 0.000 1.146 350 T CB -0.285 68.590 68.868 0.011 0.000 0.865 350 T HN 0.529 nan 8.240 nan 0.000 0.435 351 S N 1.810 117.538 115.700 0.047 0.000 2.399 351 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 351 S C 1.855 176.475 174.600 0.034 0.000 1.022 351 S CA 0.714 58.952 58.200 0.064 0.000 0.983 351 S CB -0.347 62.983 63.200 0.217 0.000 0.803 351 S HN 0.373 nan 8.310 nan 0.000 0.480 352 E N 1.847 122.067 120.200 0.033 0.000 2.017 352 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 352 E C 2.260 178.831 176.600 -0.048 0.000 0.997 352 E CA 1.052 57.456 56.400 0.005 0.000 0.804 352 E CB -0.473 29.233 29.700 0.011 0.000 0.757 352 E HN 0.597 nan 8.360 nan 0.000 0.448 353 R N 0.527 120.994 120.500 -0.054 0.000 2.091 353 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 353 R C 2.466 178.665 176.300 -0.169 0.000 1.136 353 R CA 1.126 57.173 56.100 -0.088 0.000 0.959 353 R CB -0.358 29.904 30.300 -0.063 0.000 0.856 353 R HN 0.093 nan 8.270 nan 0.000 0.437 354 L N 1.042 122.146 121.223 -0.198 0.000 2.131 354 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 354 L C 2.752 179.279 176.870 -0.572 0.000 1.092 354 L CA 2.352 56.958 54.840 -0.389 0.000 0.759 354 L CB -0.765 41.102 42.059 -0.321 0.000 0.903 354 L HN 0.162 nan 8.230 nan 0.000 0.435 355 R N -0.314 119.999 120.500 -0.312 0.000 2.061 355 R HA -0.149 4.191 4.340 -0.000 0.000 0.230 355 R C 1.955 178.141 176.300 -0.190 0.000 1.140 355 R CA 1.851 57.818 56.100 -0.221 0.000 0.940 355 R CB -1.852 28.405 30.300 -0.073 0.000 0.839 355 R HN 0.574 nan 8.270 nan 0.000 0.429 356 D N 0.858 121.164 120.400 -0.156 0.000 2.104 356 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 356 D C 2.066 178.244 176.300 -0.203 0.000 0.994 356 D CA 1.440 55.363 54.000 -0.129 0.000 0.830 356 D CB -0.378 40.365 40.800 -0.095 0.000 0.959 356 D HN 0.342 nan 8.370 nan 0.000 0.452 357 L N 0.404 121.441 121.223 -0.310 0.000 2.043 357 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 357 L C 2.468 178.857 176.870 -0.801 0.000 1.075 357 L CA 1.584 56.114 54.840 -0.516 0.000 0.752 357 L CB -0.251 41.484 42.059 -0.540 0.000 0.891 357 L HN 0.204 nan 8.230 nan 0.000 0.432 358 H N -1.538 117.100 119.070 -0.720 0.000 2.326 358 H HA -0.195 4.361 4.556 -0.000 0.000 0.301 358 H C 2.447 177.633 175.328 -0.237 0.000 1.081 358 H CA 1.104 56.812 56.048 -0.566 0.000 1.334 358 H CB 0.073 29.654 29.762 -0.302 0.000 1.385 358 H HN 0.504 nan 8.280 nan 0.000 0.504 359 Q N 1.067 120.844 119.800 -0.040 0.000 2.135 359 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 359 Q C 2.398 178.405 176.000 0.011 0.000 0.981 359 Q CA 1.864 57.668 55.803 0.002 0.000 0.856 359 Q CB -0.978 27.754 28.738 -0.009 0.000 0.902 359 Q HN 0.659 nan 8.270 nan 0.000 0.425 360 S N -1.527 114.146 115.700 -0.045 0.000 2.453 360 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 360 S C 1.606 176.300 174.600 0.156 0.000 1.005 360 S CA 0.769 58.979 58.200 0.018 0.000 0.949 360 S CB -0.439 62.746 63.200 -0.024 0.000 0.774 360 S HN 0.772 nan 8.310 nan 0.000 0.510 361 W N 2.651 123.972 121.300 0.036 0.000 2.699 361 W HA 0.310 4.970 4.660 -0.000 0.000 0.249 361 W C 1.266 177.788 176.519 0.004 0.000 1.280 361 W CA 0.084 57.438 57.345 0.016 0.000 1.345 361 W CB -0.940 28.521 29.460 0.001 0.000 1.128 361 W HN 0.478 nan 8.180 nan 0.000 0.642 362 K N 1.271 121.797 120.400 0.210 0.000 2.296 362 K HA 0.513 4.833 4.320 -0.000 0.000 0.257 362 K C 0.162 176.816 176.600 0.090 0.000 1.088 362 K CA 0.061 56.423 56.287 0.125 0.000 0.980 362 K CB -0.310 32.247 32.500 0.095 0.000 1.430 362 K HN 0.114 nan 8.250 nan 0.000 0.441 363 T N 0.000 114.602 114.554 0.081 0.000 3.816 363 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 363 T CA 0.000 62.135 62.100 0.059 0.000 1.349 363 T CB 0.000 68.906 68.868 0.064 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658