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 1tnb_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 0.000 176.915 176.870 0.074 0.000 1.165 18 L CA 0.000 54.867 54.840 0.044 0.000 0.813 18 L CB 0.000 42.083 42.059 0.040 0.000 0.961 19 D N 0.667 121.115 120.400 0.079 0.000 2.592 19 D HA 0.453 5.093 4.640 -0.000 0.000 0.259 19 D C -0.480 175.944 176.300 0.206 0.000 1.144 19 D CA -0.526 53.553 54.000 0.131 0.000 1.080 19 D CB 1.114 41.973 40.800 0.099 0.000 1.225 19 D HN 0.159 nan 8.370 nan 0.000 0.619 20 F N 0.524 120.520 119.950 0.077 0.000 2.404 20 F HA 0.263 4.790 4.527 -0.000 0.000 0.359 20 F C -0.343 175.502 175.800 0.076 0.000 1.134 20 F CA -1.215 56.862 58.000 0.129 0.000 1.160 20 F CB 0.157 39.244 39.000 0.146 0.000 1.186 20 F HN 0.077 nan 8.300 nan 0.000 0.526 21 L N 7.587 128.576 121.223 -0.390 0.000 2.511 21 L HA 0.157 4.497 4.340 -0.000 0.000 0.239 21 L C 1.962 178.348 176.870 -0.806 0.000 1.400 21 L CA 0.448 54.971 54.840 -0.528 0.000 1.226 21 L CB -1.261 40.486 42.059 -0.520 0.000 1.475 21 L HN 0.655 nan 8.230 nan 0.000 0.428 22 R N 0.346 120.372 120.500 -0.791 0.000 2.134 22 R HA -0.232 4.108 4.340 -0.000 0.000 0.248 22 R C 1.329 177.447 176.300 -0.304 0.000 1.143 22 R CA 2.193 57.947 56.100 -0.576 0.000 0.957 22 R CB 0.143 30.348 30.300 -0.158 0.000 0.867 22 R HN 0.500 nan 8.270 nan 0.000 0.441 23 D N -0.224 120.024 120.400 -0.253 0.000 2.097 23 D HA -0.152 4.487 4.640 -0.000 0.000 0.195 23 D C 2.048 178.214 176.300 -0.224 0.000 0.989 23 D CA 1.134 55.030 54.000 -0.173 0.000 0.827 23 D CB -0.249 40.470 40.800 -0.135 0.000 0.966 23 D HN 0.338 nan 8.370 nan 0.000 0.456 24 R N -0.016 120.265 120.500 -0.365 0.000 2.127 24 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 24 R C 2.169 178.241 176.300 -0.381 0.000 1.134 24 R CA 0.955 56.819 56.100 -0.394 0.000 0.975 24 R CB -0.294 29.690 30.300 -0.527 0.000 0.865 24 R HN 0.424 nan 8.270 nan 0.000 0.447 25 H N -0.399 118.498 119.070 -0.289 0.000 2.428 25 H HA -0.015 4.541 4.556 -0.000 0.000 0.296 25 H C 2.263 177.447 175.328 -0.241 0.000 1.062 25 H CA 1.055 56.894 56.048 -0.349 0.000 1.350 25 H CB -0.178 29.382 29.762 -0.338 0.000 1.403 25 H HN -0.009 nan 8.280 nan 0.000 0.533 26 V N 0.599 120.523 119.914 0.015 0.000 2.343 26 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 26 V C 2.790 178.927 176.094 0.072 0.000 1.051 26 V CA 1.742 64.108 62.300 0.111 0.000 1.036 26 V CB -0.626 31.241 31.823 0.073 0.000 0.654 26 V HN 0.199 nan 8.190 nan 0.000 0.451 27 R N -0.965 119.532 120.500 -0.004 0.000 2.083 27 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 27 R C 2.070 178.361 176.300 -0.017 0.000 1.137 27 R CA 1.961 58.048 56.100 -0.022 0.000 0.951 27 R CB -1.235 29.030 30.300 -0.058 0.000 0.851 27 R HN 0.725 nan 8.270 nan 0.000 0.434 28 F N 0.219 120.064 119.950 -0.176 0.000 2.065 28 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 28 F C 1.969 177.703 175.800 -0.109 0.000 1.112 28 F CA 2.013 59.892 58.000 -0.202 0.000 1.212 28 F CB -0.493 38.312 39.000 -0.326 0.000 0.975 28 F HN 0.185 nan 8.300 nan 0.000 0.476 29 F N 0.248 120.332 119.950 0.223 0.000 2.216 29 F HA -0.241 4.286 4.527 -0.000 0.000 0.300 29 F C 2.542 178.303 175.800 -0.064 0.000 1.085 29 F CA 1.059 59.112 58.000 0.090 0.000 1.326 29 F CB -0.552 38.523 39.000 0.125 0.000 1.027 29 F HN 0.073 nan 8.300 nan 0.000 0.497 30 Q N 0.196 120.063 119.800 0.112 0.000 2.084 30 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 30 Q C 2.220 178.171 176.000 -0.081 0.000 0.978 30 Q CA 1.400 57.207 55.803 0.006 0.000 0.844 30 Q CB -0.272 28.461 28.738 -0.009 0.000 0.898 30 Q HN 0.413 nan 8.270 nan 0.000 0.426 31 R N -0.135 120.277 120.500 -0.146 0.000 2.096 31 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 31 R C 2.487 178.640 176.300 -0.245 0.000 1.127 31 R CA 1.477 57.449 56.100 -0.214 0.000 0.968 31 R CB -0.425 29.702 30.300 -0.288 0.000 0.861 31 R HN 0.291 nan 8.270 nan 0.000 0.440 32 C N 0.320 119.461 119.300 -0.264 0.000 2.413 32 C HA -0.051 4.409 4.460 -0.000 0.000 0.276 32 C C 2.239 177.131 174.990 -0.164 0.000 1.248 32 C CA 0.347 59.234 59.018 -0.218 0.000 1.742 32 C CB -0.736 26.945 27.740 -0.098 0.000 2.017 32 C HN 0.400 nan 8.230 nan 0.000 0.481 33 L N 0.917 122.058 121.223 -0.136 0.000 2.362 33 L HA -0.088 4.252 4.340 -0.000 0.000 0.219 33 L C 2.330 179.078 176.870 -0.204 0.000 1.134 33 L CA 1.577 56.312 54.840 -0.175 0.000 0.807 33 L CB -1.520 40.451 42.059 -0.147 0.000 0.927 33 L HN 0.594 nan 8.230 nan 0.000 0.447 34 Q N -1.235 118.460 119.800 -0.175 0.000 1.962 34 Q HA 0.125 4.465 4.340 -0.000 0.000 0.204 34 Q C 0.002 175.903 176.000 -0.164 0.000 0.979 34 Q CA 0.623 56.328 55.803 -0.164 0.000 0.847 34 Q CB 0.287 28.941 28.738 -0.139 0.000 0.906 34 Q HN 0.172 nan 8.270 nan 0.000 0.458 35 V N 0.887 120.705 119.914 -0.160 0.000 2.925 35 V HA 0.419 4.539 4.120 -0.000 0.000 0.311 35 V C -1.084 174.905 176.094 -0.175 0.000 1.104 35 V CA -0.680 61.535 62.300 -0.142 0.000 0.954 35 V CB 2.369 34.127 31.823 -0.109 0.000 1.022 35 V HN 0.227 nan 8.190 nan 0.000 0.427 36 L N 3.541 124.672 121.223 -0.154 0.000 2.354 36 L HA 0.633 4.973 4.340 -0.000 0.000 0.269 36 L C -2.503 174.308 176.870 -0.098 0.000 1.005 36 L CA -1.800 52.907 54.840 -0.223 0.000 0.819 36 L CB 2.217 44.150 42.059 -0.211 0.000 1.311 36 L HN 0.445 nan 8.230 nan 0.000 0.423 37 P HA 0.054 nan 4.420 nan 0.000 0.271 37 P C 0.322 177.761 177.300 0.233 0.000 1.218 37 P CA -0.370 62.798 63.100 0.113 0.000 0.780 37 P CB 0.686 32.510 31.700 0.207 0.000 0.901 38 E N 1.918 122.203 120.200 0.142 0.000 2.448 38 E HA -0.271 4.079 4.350 -0.000 0.000 0.203 38 E C 1.800 178.481 176.600 0.134 0.000 1.046 38 E CA 0.821 57.293 56.400 0.121 0.000 0.871 38 E CB 0.006 29.750 29.700 0.073 0.000 0.790 38 E HN 0.390 nan 8.360 nan 0.000 0.545 39 R N -0.054 120.561 120.500 0.191 0.000 2.316 39 R HA -0.100 4.240 4.340 -0.000 0.000 0.202 39 R C 0.663 176.844 176.300 -0.197 0.000 1.029 39 R CA 1.198 57.309 56.100 0.018 0.000 1.018 39 R CB -0.787 29.512 30.300 -0.002 0.000 0.888 39 R HN 0.281 nan 8.270 nan 0.000 0.471 40 Y N -0.099 120.225 120.300 0.040 0.000 2.696 40 Y HA 0.151 4.701 4.550 -0.000 0.000 0.260 40 Y C 2.216 178.140 175.900 0.041 0.000 1.165 40 Y CA -0.400 57.729 58.100 0.049 0.000 1.189 40 Y CB 0.168 38.658 38.460 0.050 0.000 1.180 40 Y HN 0.314 nan 8.280 nan 0.000 0.538 41 S N -0.898 114.875 115.700 0.121 0.000 2.419 41 S HA -0.202 4.268 4.470 -0.000 0.000 0.233 41 S C 1.990 176.621 174.600 0.052 0.000 1.016 41 S CA 1.290 59.540 58.200 0.083 0.000 0.974 41 S CB -0.647 62.588 63.200 0.058 0.000 0.786 41 S HN 0.457 nan 8.310 nan 0.000 0.492 42 S N 1.190 116.912 115.700 0.038 0.000 2.603 42 S HA 0.203 4.673 4.470 -0.000 0.000 0.229 42 S C 1.349 175.968 174.600 0.032 0.000 0.972 42 S CA 0.303 58.516 58.200 0.022 0.000 0.935 42 S CB -0.654 62.555 63.200 0.015 0.000 0.769 42 S HN 0.577 nan 8.310 nan 0.000 0.536 43 L N 0.429 121.691 121.223 0.065 0.000 2.640 43 L HA 0.317 4.657 4.340 -0.000 0.000 0.230 43 L C 2.328 179.219 176.870 0.034 0.000 1.123 43 L CA 0.131 55.014 54.840 0.072 0.000 0.900 43 L CB -0.172 41.974 42.059 0.145 0.000 1.146 43 L HN 0.204 nan 8.230 nan 0.000 0.484 44 E N 1.486 121.696 120.200 0.017 0.000 2.068 44 E HA -0.284 4.066 4.350 -0.000 0.000 0.207 44 E C 1.899 178.456 176.600 -0.071 0.000 1.032 44 E CA 2.518 58.919 56.400 0.002 0.000 0.839 44 E CB -0.280 29.411 29.700 -0.015 0.000 0.758 44 E HN 0.416 nan 8.360 nan 0.000 0.457 45 T N -2.659 111.758 114.554 -0.229 0.000 3.284 45 T HA 0.149 4.499 4.350 -0.000 0.000 0.252 45 T C 0.926 175.500 174.700 -0.209 0.000 1.144 45 T CA 0.625 62.503 62.100 -0.369 0.000 1.021 45 T CB -0.045 68.472 68.868 -0.584 0.000 0.984 45 T HN 0.019 nan 8.240 nan 0.000 0.545 46 S N 0.016 115.652 115.700 -0.107 0.000 3.009 46 S HA 0.304 4.774 4.470 -0.000 0.000 0.254 46 S C 1.431 176.019 174.600 -0.019 0.000 1.004 46 S CA -0.735 57.409 58.200 -0.092 0.000 1.119 46 S CB 0.297 63.461 63.200 -0.060 0.000 1.075 46 S HN 0.372 nan 8.310 nan 0.000 0.618 47 R N 0.936 121.464 120.500 0.047 0.000 2.139 47 R HA -0.073 4.267 4.340 -0.000 0.000 0.243 47 R C 1.963 178.359 176.300 0.160 0.000 1.145 47 R CA 1.108 57.284 56.100 0.127 0.000 0.976 47 R CB -0.391 30.044 30.300 0.226 0.000 0.866 47 R HN 0.259 nan 8.270 nan 0.000 0.449 48 L N 0.942 122.237 121.223 0.120 0.000 2.131 48 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 48 L C 2.317 179.150 176.870 -0.063 0.000 1.092 48 L CA 2.256 57.145 54.840 0.081 0.000 0.759 48 L CB -0.826 41.189 42.059 -0.073 0.000 0.903 48 L HN 0.299 nan 8.230 nan 0.000 0.435 49 T N -3.657 110.799 114.554 -0.163 0.000 2.951 49 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 49 T C 1.916 176.311 174.700 -0.509 0.000 1.073 49 T CA 0.906 62.782 62.100 -0.373 0.000 1.134 49 T CB -0.374 68.269 68.868 -0.375 0.000 0.884 49 T HN 0.188 nan 8.240 nan 0.000 0.479 50 I N 2.190 122.637 120.570 -0.205 0.000 2.353 50 I HA 0.089 4.259 4.170 -0.000 0.000 0.248 50 I C 3.101 179.176 176.117 -0.070 0.000 1.119 50 I CA 0.972 62.239 61.300 -0.055 0.000 1.417 50 I CB -1.746 36.296 38.000 0.071 0.000 1.078 50 I HN 0.379 nan 8.210 nan 0.000 0.421 51 A N 0.997 123.785 122.820 -0.053 0.000 1.902 51 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 51 A C 2.303 179.792 177.584 -0.158 0.000 1.181 51 A CA 1.482 53.484 52.037 -0.058 0.000 0.623 51 A CB -1.121 17.944 19.000 0.109 0.000 0.818 51 A HN 0.388 nan 8.150 nan 0.000 0.443 52 F N -0.031 119.716 119.950 -0.338 0.000 2.095 52 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 52 F C 1.992 177.461 175.800 -0.551 0.000 1.104 52 F CA 1.747 59.467 58.000 -0.467 0.000 1.232 52 F CB -0.560 38.076 39.000 -0.606 0.000 0.987 52 F HN 0.258 nan 8.300 nan 0.000 0.475 53 F N 0.273 119.789 119.950 -0.723 0.000 2.126 53 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 53 F C 2.615 177.816 175.800 -0.999 0.000 1.096 53 F CA 0.630 58.019 58.000 -1.020 0.000 1.255 53 F CB -0.822 37.938 39.000 -0.399 0.000 0.997 53 F HN 0.167 nan 8.300 nan 0.000 0.479 54 A N 0.400 122.948 122.820 -0.452 0.000 1.872 54 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 54 A C 2.135 179.362 177.584 -0.594 0.000 1.187 54 A CA 1.088 52.814 52.037 -0.517 0.000 0.614 54 A CB -0.940 17.981 19.000 -0.131 0.000 0.826 54 A HN 0.329 nan 8.150 nan 0.000 0.442 55 L N -0.951 119.998 121.223 -0.457 0.000 2.005 55 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 55 L C 2.889 179.497 176.870 -0.437 0.000 1.072 55 L CA 1.578 56.205 54.840 -0.355 0.000 0.744 55 L CB -0.571 41.335 42.059 -0.256 0.000 0.895 55 L HN 0.457 nan 8.230 nan 0.000 0.433 56 S N -0.091 115.194 115.700 -0.691 0.000 2.399 56 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 56 S C 1.940 176.318 174.600 -0.369 0.000 1.022 56 S CA 1.297 59.122 58.200 -0.625 0.000 0.983 56 S CB -0.376 62.070 63.200 -1.258 0.000 0.803 56 S HN 0.539 nan 8.310 nan 0.000 0.480 57 G N 1.204 109.645 108.800 -0.598 0.000 2.402 57 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.216 57 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.216 57 G C 1.396 176.148 174.900 -0.247 0.000 1.162 57 G CA 0.651 45.435 45.100 -0.526 0.000 0.777 57 G HN 0.504 nan 8.290 nan 0.000 0.539 58 L N 0.392 121.445 121.223 -0.284 0.000 2.056 58 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 58 L C 2.592 179.464 176.870 0.003 0.000 1.078 58 L CA 1.287 56.136 54.840 0.014 0.000 0.749 58 L CB -0.326 41.732 42.059 -0.002 0.000 0.901 58 L HN 0.180 nan 8.230 nan 0.000 0.433 59 D N 0.152 120.509 120.400 -0.071 0.000 2.123 59 D HA -0.267 4.373 4.640 -0.000 0.000 0.196 59 D C 2.128 178.427 176.300 -0.002 0.000 0.992 59 D CA 1.506 55.483 54.000 -0.039 0.000 0.833 59 D CB 0.049 40.805 40.800 -0.073 0.000 0.954 59 D HN 0.032 nan 8.370 nan 0.000 0.455 60 M N -0.372 119.225 119.600 -0.005 0.000 2.213 60 M HA 0.038 4.518 4.480 -0.000 0.000 0.263 60 M C 1.636 177.973 176.300 0.062 0.000 1.062 60 M CA 1.078 56.385 55.300 0.012 0.000 1.105 60 M CB -0.085 32.499 32.600 -0.028 0.000 1.385 60 M HN 0.089 nan 8.290 nan 0.000 0.417 61 L N -1.242 120.049 121.223 0.113 0.000 2.592 61 L HA 0.096 4.436 4.340 -0.000 0.000 0.227 61 L C 0.067 177.004 176.870 0.112 0.000 1.127 61 L CA -0.184 54.754 54.840 0.163 0.000 0.884 61 L CB -0.402 41.804 42.059 0.245 0.000 1.065 61 L HN 0.252 nan 8.230 nan 0.000 0.457 62 D N 0.633 121.077 120.400 0.073 0.000 2.927 62 D HA -0.199 4.441 4.640 -0.000 0.000 0.236 62 D C 0.067 176.400 176.300 0.055 0.000 1.163 62 D CA 0.659 54.691 54.000 0.053 0.000 0.801 62 D CB -0.653 40.178 40.800 0.051 0.000 0.975 62 D HN 0.216 nan 8.370 nan 0.000 0.413 63 S N 0.594 116.326 115.700 0.053 0.000 3.093 63 S HA 0.160 4.630 4.470 -0.000 0.000 0.251 63 S C 1.484 176.105 174.600 0.034 0.000 0.905 63 S CA -0.591 57.640 58.200 0.051 0.000 1.124 63 S CB 0.160 63.406 63.200 0.077 0.000 1.124 63 S HN 0.406 nan 8.310 nan 0.000 0.574 64 L N 2.222 123.456 121.223 0.018 0.000 2.353 64 L HA -0.137 4.203 4.340 -0.000 0.000 0.220 64 L C 2.383 179.256 176.870 0.006 0.000 1.133 64 L CA 1.310 56.151 54.840 0.002 0.000 0.798 64 L CB -0.331 41.724 42.059 -0.007 0.000 0.922 64 L HN 0.536 nan 8.230 nan 0.000 0.445 65 D N 0.229 120.636 120.400 0.012 0.000 2.178 65 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 65 D C 1.786 178.090 176.300 0.007 0.000 0.980 65 D CA 1.561 55.567 54.000 0.010 0.000 0.842 65 D CB -0.499 40.308 40.800 0.012 0.000 0.948 65 D HN 0.388 nan 8.370 nan 0.000 0.472 66 V N -0.237 119.683 119.914 0.009 0.000 3.488 66 V HA 0.047 4.167 4.120 -0.000 0.000 0.273 66 V C 0.794 176.885 176.094 -0.005 0.000 1.209 66 V CA 0.404 62.706 62.300 0.004 0.000 1.179 66 V CB -1.478 30.352 31.823 0.012 0.000 0.842 66 V HN 0.257 nan 8.190 nan 0.000 0.515 67 V N -2.624 117.286 119.914 -0.007 0.000 3.078 67 V HA 0.595 4.715 4.120 -0.000 0.000 0.311 67 V C -0.277 175.813 176.094 -0.008 0.000 1.138 67 V CA -0.976 61.314 62.300 -0.016 0.000 1.007 67 V CB 1.909 33.716 31.823 -0.025 0.000 1.045 67 V HN 0.243 nan 8.190 nan 0.000 0.432 68 N N 2.270 120.965 118.700 -0.009 0.000 2.555 68 N HA 0.228 4.968 4.740 -0.000 0.000 0.244 68 N C 0.917 176.440 175.510 0.021 0.000 1.114 68 N CA -0.047 53.007 53.050 0.006 0.000 0.963 68 N CB 0.801 39.291 38.487 0.005 0.000 1.276 68 N HN 0.820 nan 8.380 nan 0.000 0.510 69 K N 1.355 121.769 120.400 0.024 0.000 2.127 69 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 69 K C 0.681 177.321 176.600 0.066 0.000 1.047 69 K CA 1.309 57.619 56.287 0.038 0.000 0.927 69 K CB 0.261 32.781 32.500 0.034 0.000 0.716 69 K HN 0.497 nan 8.250 nan 0.000 0.450 70 D N 0.999 121.439 120.400 0.067 0.000 2.117 70 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 70 D C 1.582 177.953 176.300 0.118 0.000 0.982 70 D CA 1.068 55.122 54.000 0.090 0.000 0.828 70 D CB -0.139 40.704 40.800 0.072 0.000 0.967 70 D HN 0.177 nan 8.370 nan 0.000 0.464 71 D N 0.797 121.254 120.400 0.096 0.000 2.097 71 D HA -0.093 4.547 4.640 -0.000 0.000 0.195 71 D C 2.370 178.778 176.300 0.179 0.000 0.989 71 D CA 0.486 54.556 54.000 0.116 0.000 0.827 71 D CB -0.241 40.592 40.800 0.055 0.000 0.966 71 D HN 0.280 nan 8.370 nan 0.000 0.456 72 I N 0.974 121.626 120.570 0.137 0.000 2.286 72 I HA -0.222 3.947 4.170 -0.000 0.000 0.248 72 I C 2.470 178.753 176.117 0.276 0.000 1.115 72 I CA 0.696 62.112 61.300 0.193 0.000 1.392 72 I CB -0.184 37.871 38.000 0.091 0.000 1.065 72 I HN -0.038 nan 8.210 nan 0.000 0.418 73 I N 0.472 121.163 120.570 0.201 0.000 2.286 73 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 73 I C 2.505 178.802 176.117 0.300 0.000 1.115 73 I CA 1.156 62.578 61.300 0.203 0.000 1.392 73 I CB -0.384 37.738 38.000 0.204 0.000 1.065 73 I HN 0.246 nan 8.210 nan 0.000 0.418 74 E N -0.083 120.307 120.200 0.317 0.000 2.106 74 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 74 E C 1.720 178.532 176.600 0.353 0.000 0.984 74 E CA 1.117 57.721 56.400 0.340 0.000 0.806 74 E CB -0.431 29.477 29.700 0.347 0.000 0.750 74 E HN 0.609 nan 8.360 nan 0.000 0.458 75 W N 1.830 123.271 121.300 0.233 0.000 2.355 75 W HA -0.119 4.541 4.660 -0.000 0.000 0.309 75 W C 1.988 178.571 176.519 0.108 0.000 1.206 75 W CA 1.372 58.856 57.345 0.231 0.000 1.284 75 W CB -0.445 29.121 29.460 0.177 0.000 1.145 75 W HN -0.070 nan 8.180 nan 0.000 0.502 76 I N -0.542 120.056 120.570 0.048 0.000 2.127 76 I HA -0.382 3.788 4.170 -0.000 0.000 0.241 76 I C 2.156 178.179 176.117 -0.156 0.000 1.075 76 I CA 1.577 62.742 61.300 -0.225 0.000 1.334 76 I CB -0.950 36.965 38.000 -0.142 0.000 1.040 76 I HN -0.067 nan 8.210 nan 0.000 0.405 77 Y N 1.146 121.438 120.300 -0.013 0.000 2.403 77 Y HA -0.217 4.333 4.550 -0.000 0.000 0.291 77 Y C 2.915 178.662 175.900 -0.254 0.000 1.143 77 Y CA 1.406 59.475 58.100 -0.051 0.000 1.257 77 Y CB -0.619 37.818 38.460 -0.039 0.000 0.984 77 Y HN 0.283 nan 8.280 nan 0.000 0.550 78 S N -1.058 114.497 115.700 -0.242 0.000 2.555 78 S HA -0.049 4.421 4.470 -0.000 0.000 0.230 78 S C 1.462 175.820 174.600 -0.404 0.000 0.978 78 S CA 0.596 58.495 58.200 -0.501 0.000 0.934 78 S CB -0.600 62.036 63.200 -0.939 0.000 0.766 78 S HN 0.489 nan 8.310 nan 0.000 0.533 79 L N 0.488 121.495 121.223 -0.359 0.000 2.607 79 L HA 0.298 4.638 4.340 -0.000 0.000 0.228 79 L C 1.204 177.852 176.870 -0.369 0.000 1.123 79 L CA -0.056 54.597 54.840 -0.312 0.000 0.890 79 L CB -0.094 41.782 42.059 -0.304 0.000 1.103 79 L HN 0.399 nan 8.230 nan 0.000 0.468 80 Q N 1.323 120.773 119.800 -0.583 0.000 2.288 80 Q HA 0.197 4.537 4.340 -0.000 0.000 0.258 80 Q C -0.682 174.987 176.000 -0.551 0.000 0.957 80 Q CA -0.277 54.914 55.803 -1.020 0.000 0.919 80 Q CB 1.498 29.591 28.738 -1.076 0.000 1.185 80 Q HN -0.019 nan 8.270 nan 0.000 0.408 81 V N 7.029 126.658 119.914 -0.476 0.000 2.338 81 V HA 0.147 4.267 4.120 -0.000 0.000 0.255 81 V C 0.206 176.151 176.094 -0.248 0.000 1.082 81 V CA -0.113 62.018 62.300 -0.282 0.000 0.951 81 V CB -0.105 31.598 31.823 -0.200 0.000 1.102 81 V HN 0.726 nan 8.190 nan 0.000 0.489 82 L N 7.784 128.878 121.223 -0.216 0.000 2.418 82 L HA 0.447 4.787 4.340 -0.000 0.000 0.265 82 L C -1.804 174.992 176.870 -0.123 0.000 1.143 82 L CA -1.775 52.964 54.840 -0.168 0.000 0.809 82 L CB 1.061 43.027 42.059 -0.156 0.000 1.124 82 L HN 0.366 nan 8.230 nan 0.000 0.456 83 P HA 0.071 nan 4.420 nan 0.000 0.271 83 P C -0.469 176.786 177.300 -0.074 0.000 1.216 83 P CA -0.355 62.697 63.100 -0.081 0.000 0.776 83 P CB 0.687 32.344 31.700 -0.072 0.000 0.881 84 T N -1.538 112.978 114.554 -0.064 0.000 2.732 84 T HA 0.274 4.624 4.350 -0.000 0.000 0.287 84 T C 1.742 176.411 174.700 -0.051 0.000 0.993 84 T CA 0.294 62.360 62.100 -0.057 0.000 0.966 84 T CB -0.360 68.478 68.868 -0.050 0.000 1.047 84 T HN 0.434 nan 8.240 nan 0.000 0.527 85 E N 1.177 121.349 120.200 -0.046 0.000 2.048 85 E HA -0.264 4.086 4.350 -0.000 0.000 0.202 85 E C 1.637 178.214 176.600 -0.039 0.000 1.021 85 E CA 2.038 58.413 56.400 -0.041 0.000 0.825 85 E CB -1.595 28.083 29.700 -0.037 0.000 0.756 85 E HN 0.965 nan 8.360 nan 0.000 0.454 86 D N -0.191 120.186 120.400 -0.038 0.000 2.371 86 D HA -0.122 4.518 4.640 -0.000 0.000 0.221 86 D C 0.530 176.808 176.300 -0.037 0.000 0.986 86 D CA 0.674 54.653 54.000 -0.035 0.000 0.899 86 D CB -0.496 40.284 40.800 -0.034 0.000 0.902 86 D HN 0.591 nan 8.370 nan 0.000 0.530 87 R N -0.242 120.233 120.500 -0.042 0.000 3.641 87 R HA -0.168 4.172 4.340 -0.000 0.000 0.286 87 R C 0.830 177.106 176.300 -0.041 0.000 1.153 87 R CA 0.874 56.948 56.100 -0.044 0.000 0.775 87 R CB -3.067 27.209 30.300 -0.041 0.000 1.215 87 R HN 0.452 nan 8.270 nan 0.000 0.474 88 S N 0.229 115.905 115.700 -0.041 0.000 2.558 88 S HA -0.046 4.424 4.470 -0.000 0.000 0.217 88 S C 1.100 175.674 174.600 -0.043 0.000 0.975 88 S CA 0.416 58.592 58.200 -0.040 0.000 0.912 88 S CB 0.044 63.221 63.200 -0.039 0.000 0.776 88 S HN 0.567 nan 8.310 nan 0.000 0.526 89 N N 1.180 119.852 118.700 -0.047 0.000 2.328 89 N HA 0.208 4.948 4.740 -0.000 0.000 0.247 89 N C 0.917 176.397 175.510 -0.051 0.000 1.165 89 N CA -0.355 52.665 53.050 -0.050 0.000 0.873 89 N CB -0.425 38.029 38.487 -0.055 0.000 1.125 89 N HN 0.328 nan 8.380 nan 0.000 0.513 90 L N 0.287 121.483 121.223 -0.046 0.000 2.042 90 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 90 L C 0.873 177.719 176.870 -0.040 0.000 1.076 90 L CA 1.581 56.394 54.840 -0.045 0.000 0.749 90 L CB -0.304 41.731 42.059 -0.039 0.000 0.893 90 L HN 0.069 nan 8.230 nan 0.000 0.432 91 D N -0.333 120.046 120.400 -0.035 0.000 2.403 91 D HA -0.113 4.527 4.640 -0.000 0.000 0.227 91 D C 1.607 177.888 176.300 -0.032 0.000 0.995 91 D CA 0.813 54.795 54.000 -0.029 0.000 0.928 91 D CB 0.039 40.822 40.800 -0.027 0.000 0.887 91 D HN 0.257 nan 8.370 nan 0.000 0.529 92 R N -0.891 119.584 120.500 -0.041 0.000 2.535 92 R HA 0.240 4.580 4.340 -0.000 0.000 0.323 92 R C -0.124 176.143 176.300 -0.055 0.000 0.979 92 R CA -0.228 55.846 56.100 -0.044 0.000 1.120 92 R CB 0.471 30.744 30.300 -0.046 0.000 1.306 92 R HN 0.105 nan 8.270 nan 0.000 0.540 93 C N 0.695 119.960 119.300 -0.059 0.000 2.595 93 C HA 0.740 5.200 4.460 -0.000 0.000 0.384 93 C C 1.413 176.368 174.990 -0.059 0.000 1.289 93 C CA 0.279 59.248 59.018 -0.081 0.000 2.372 93 C CB 0.913 28.602 27.740 -0.085 0.000 2.593 93 C HN 0.775 nan 8.230 nan 0.000 0.639 94 G N 0.541 109.287 108.800 -0.091 0.000 2.366 94 G HA2 0.272 4.232 3.960 -0.000 0.000 0.190 94 G HA3 0.272 4.232 3.960 -0.000 0.000 0.190 94 G C -1.599 173.255 174.900 -0.076 0.000 1.299 94 G CA -0.524 44.593 45.100 0.029 0.000 1.056 94 G HN 0.430 nan 8.290 nan 0.000 0.468 95 F N 1.092 120.994 119.950 -0.079 0.000 2.593 95 F HA 0.785 5.312 4.527 -0.000 0.000 0.320 95 F C 0.852 176.606 175.800 -0.077 0.000 1.060 95 F CA -0.737 57.199 58.000 -0.107 0.000 0.940 95 F CB 2.076 40.987 39.000 -0.148 0.000 1.268 95 F HN 0.401 nan 8.300 nan 0.000 0.475 96 R N -0.057 120.478 120.500 0.058 0.000 2.573 96 R HA 0.474 4.814 4.340 -0.000 0.000 0.272 96 R C 1.003 177.328 176.300 0.040 0.000 1.009 96 R CA -0.324 55.803 56.100 0.045 0.000 1.059 96 R CB 0.743 31.023 30.300 -0.033 0.000 1.112 96 R HN 0.910 nan 8.270 nan 0.000 0.517 97 G N -0.037 108.808 108.800 0.076 0.000 2.464 97 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.217 97 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.217 97 G C 0.324 175.258 174.900 0.056 0.000 1.138 97 G CA 0.951 46.054 45.100 0.005 0.000 0.793 97 G HN 0.633 nan 8.290 nan 0.000 0.539 98 S N -1.988 113.802 115.700 0.150 0.000 2.714 98 S HA 0.339 4.809 4.470 -0.000 0.000 0.280 98 S C 0.466 175.160 174.600 0.158 0.000 1.200 98 S CA 0.513 58.820 58.200 0.179 0.000 0.900 98 S CB 0.701 64.070 63.200 0.281 0.000 1.235 98 S HN 0.493 nan 8.310 nan 0.000 0.512 99 S N 0.230 116.030 115.700 0.165 0.000 2.660 99 S HA 0.111 4.581 4.470 -0.000 0.000 0.227 99 S C 1.369 175.991 174.600 0.037 0.000 0.948 99 S CA 0.230 58.467 58.200 0.061 0.000 0.948 99 S CB -1.313 61.965 63.200 0.130 0.000 0.779 99 S HN 1.021 nan 8.310 nan 0.000 0.487 100 Y N 0.871 121.193 120.300 0.038 0.000 2.446 100 Y HA 0.029 4.579 4.550 -0.000 0.000 0.287 100 Y C 1.442 177.356 175.900 0.023 0.000 1.159 100 Y CA 0.389 58.510 58.100 0.036 0.000 1.297 100 Y CB -0.715 37.763 38.460 0.029 0.000 0.974 100 Y HN 0.305 nan 8.280 nan 0.000 0.557 101 L N 0.331 121.169 121.223 -0.641 0.000 2.418 101 L HA 0.161 4.501 4.340 -0.000 0.000 0.218 101 L C 1.820 178.611 176.870 -0.131 0.000 1.125 101 L CA 1.014 55.588 54.840 -0.442 0.000 0.835 101 L CB -0.609 41.076 42.059 -0.625 0.000 0.953 101 L HN 0.674 nan 8.230 nan 0.000 0.454 102 G N 0.729 109.481 108.800 -0.081 0.000 2.132 102 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.234 102 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.234 102 G C 0.237 175.151 174.900 0.022 0.000 0.989 102 G CA -0.317 44.788 45.100 0.009 0.000 0.676 102 G HN 0.258 nan 8.290 nan 0.000 0.522 103 I N 2.780 123.337 120.570 -0.021 0.000 2.556 103 I HA 0.199 4.369 4.170 -0.000 0.000 0.284 103 I C -0.861 175.269 176.117 0.020 0.000 1.114 103 I CA -1.632 59.667 61.300 -0.001 0.000 1.418 103 I CB 0.654 38.616 38.000 -0.063 0.000 1.394 103 I HN 0.015 nan 8.210 nan 0.000 0.552 104 P HA -0.089 nan 4.420 nan 0.000 0.263 104 P C -0.394 176.963 177.300 0.095 0.000 1.195 104 P CA -0.080 63.065 63.100 0.076 0.000 0.762 104 P CB 0.264 31.999 31.700 0.057 0.000 0.799 105 F N 3.883 123.836 119.950 0.004 0.000 2.548 105 F HA -0.053 4.474 4.527 -0.000 0.000 0.403 105 F C 0.533 176.332 175.800 -0.002 0.000 1.004 105 F CA 0.960 58.965 58.000 0.008 0.000 1.177 105 F CB -0.052 38.970 39.000 0.036 0.000 0.974 105 F HN 0.367 nan 8.300 nan 0.000 0.541 106 N N 7.675 126.079 118.700 -0.493 0.000 2.664 106 N HA 0.274 5.014 4.740 -0.000 0.000 0.268 106 N C -2.906 172.332 175.510 -0.453 0.000 1.222 106 N CA -1.838 51.014 53.050 -0.329 0.000 0.805 106 N CB 1.336 39.723 38.487 -0.165 0.000 1.399 106 N HN 0.159 nan 8.380 nan 0.000 0.547 107 P HA 0.070 nan 4.420 nan 0.000 0.237 107 P C -0.670 176.526 177.300 -0.174 0.000 1.701 107 P CA 0.193 63.129 63.100 -0.272 0.000 0.955 107 P CB -0.621 31.017 31.700 -0.103 0.000 1.937 108 S N -0.929 114.661 115.700 -0.183 0.000 3.549 108 S HA -0.230 4.239 4.470 -0.000 0.000 0.366 108 S C 1.438 175.927 174.600 -0.185 0.000 1.012 108 S CA 1.628 59.721 58.200 -0.178 0.000 1.141 108 S CB -1.670 61.430 63.200 -0.166 0.000 0.910 108 S HN 0.723 nan 8.310 nan 0.000 0.471 109 K N -0.556 119.756 120.400 -0.146 0.000 2.172 109 K HA 0.427 4.747 4.320 -0.000 0.000 0.203 109 K C 0.696 177.241 176.600 -0.092 0.000 1.040 109 K CA 1.341 57.561 56.287 -0.111 0.000 0.974 109 K CB -0.978 31.477 32.500 -0.074 0.000 0.857 109 K HN 0.962 nan 8.250 nan 0.000 0.464 110 N N 0.317 118.967 118.700 -0.084 0.000 2.502 110 N HA 0.658 5.398 4.740 -0.000 0.000 0.280 110 N C -1.589 173.872 175.510 -0.081 0.000 1.223 110 N CA -0.879 52.129 53.050 -0.070 0.000 0.966 110 N CB 0.247 38.703 38.487 -0.053 0.000 1.203 110 N HN 0.570 nan 8.380 nan 0.000 0.565 111 P HA 0.546 nan 4.420 nan 0.000 0.272 111 P C 0.706 177.960 177.300 -0.076 0.000 1.240 111 P CA 0.567 63.624 63.100 -0.073 0.000 0.791 111 P CB -0.016 31.649 31.700 -0.059 0.000 0.978 112 G N 0.355 109.106 108.800 -0.082 0.000 2.380 112 G HA2 0.446 4.406 3.960 -0.000 0.000 0.242 112 G HA3 0.446 4.406 3.960 -0.000 0.000 0.242 112 G C 0.393 175.256 174.900 -0.061 0.000 1.298 112 G CA 0.764 45.814 45.100 -0.083 0.000 0.878 112 G HN 0.754 nan 8.290 nan 0.000 0.542 113 T N 0.138 114.660 114.554 -0.053 0.000 2.738 113 T HA 0.618 4.968 4.350 -0.000 0.000 0.298 113 T C 0.653 175.347 174.700 -0.011 0.000 0.962 113 T CA -0.134 61.947 62.100 -0.030 0.000 0.972 113 T CB 1.380 70.236 68.868 -0.021 0.000 0.928 113 T HN 1.003 nan 8.240 nan 0.000 0.474 114 A N 3.071 125.882 122.820 -0.015 0.000 2.586 114 A HA 0.313 4.632 4.320 -0.000 0.000 0.231 114 A C 0.348 177.961 177.584 0.049 0.000 1.055 114 A CA 0.182 52.216 52.037 -0.005 0.000 0.756 114 A CB -0.174 18.808 19.000 -0.030 0.000 0.988 114 A HN 1.074 nan 8.150 nan 0.000 0.509 115 H N 2.277 121.303 119.070 -0.074 0.000 3.155 115 H HA 0.273 4.829 4.556 -0.000 0.000 0.328 115 H C -2.523 172.739 175.328 -0.109 0.000 1.059 115 H CA -1.179 54.830 56.048 -0.065 0.000 1.378 115 H CB 1.575 31.307 29.762 -0.050 0.000 1.998 115 H HN 0.354 nan 8.280 nan 0.000 0.480 116 P HA -0.113 nan 4.420 nan 0.000 0.217 116 P C 0.119 177.155 177.300 -0.441 0.000 1.148 116 P CA 1.503 64.442 63.100 -0.269 0.000 0.828 116 P CB 0.098 31.549 31.700 -0.415 0.000 0.783 117 Y N -2.432 118.083 120.300 0.357 0.000 2.682 117 Y HA 0.282 4.832 4.550 -0.000 0.000 0.251 117 Y C 0.151 175.985 175.900 -0.109 0.000 1.172 117 Y CA -1.035 57.125 58.100 0.100 0.000 1.186 117 Y CB -0.060 38.471 38.460 0.118 0.000 1.216 117 Y HN -0.158 nan 8.280 nan 0.000 0.540 118 D N 0.851 121.182 120.400 -0.116 0.000 2.313 118 D HA 0.493 5.133 4.640 -0.000 0.000 0.239 118 D C -0.466 175.772 176.300 -0.103 0.000 1.142 118 D CA 0.349 54.209 54.000 -0.233 0.000 0.847 118 D CB 0.738 41.336 40.800 -0.337 0.000 1.082 118 D HN -0.003 nan 8.370 nan 0.000 0.480 119 S N 1.249 116.909 115.700 -0.066 0.000 2.638 119 S HA 0.799 5.269 4.470 -0.000 0.000 0.274 119 S C 0.074 174.665 174.600 -0.015 0.000 1.157 119 S CA -0.889 57.289 58.200 -0.037 0.000 0.826 119 S CB 1.650 64.847 63.200 -0.006 0.000 1.139 119 S HN 0.483 nan 8.310 nan 0.000 0.474 120 G N 0.110 108.901 108.800 -0.015 0.000 2.580 120 G HA2 0.484 4.444 3.960 -0.000 0.000 0.278 120 G HA3 0.484 4.444 3.960 -0.000 0.000 0.278 120 G C -0.996 173.945 174.900 0.068 0.000 1.212 120 G CA -0.078 45.038 45.100 0.027 0.000 0.939 120 G HN 0.636 nan 8.290 nan 0.000 0.513 121 H N 0.604 119.666 119.070 -0.012 0.000 2.744 121 H HA 0.223 4.779 4.556 -0.000 0.000 0.339 121 H C 1.065 176.349 175.328 -0.074 0.000 1.004 121 H CA -0.695 55.318 56.048 -0.057 0.000 1.257 121 H CB 1.818 31.561 29.762 -0.031 0.000 1.552 121 H HN 0.390 nan 8.280 nan 0.000 0.522 122 I N 3.993 124.383 120.570 -0.302 0.000 2.181 122 I HA -0.359 3.811 4.170 -0.000 0.000 0.247 122 I C 1.923 178.063 176.117 0.038 0.000 1.081 122 I CA 2.018 63.210 61.300 -0.180 0.000 1.340 122 I CB -0.059 37.735 38.000 -0.344 0.000 1.036 122 I HN 0.708 nan 8.210 nan 0.000 0.417 123 A N -0.229 122.738 122.820 0.244 0.000 2.014 123 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 123 A C 2.097 179.773 177.584 0.152 0.000 1.163 123 A CA 1.113 53.353 52.037 0.339 0.000 0.652 123 A CB -0.272 19.006 19.000 0.463 0.000 0.808 123 A HN 0.429 nan 8.150 nan 0.000 0.449 124 M N -0.748 118.947 119.600 0.159 0.000 2.334 124 M HA -0.004 4.476 4.480 -0.000 0.000 0.266 124 M C 1.990 178.237 176.300 -0.089 0.000 1.082 124 M CA 1.514 56.804 55.300 -0.017 0.000 1.141 124 M CB -1.930 30.689 32.600 0.031 0.000 1.380 124 M HN 0.322 nan 8.290 nan 0.000 0.440 125 T N 0.440 115.001 114.554 0.011 0.000 2.777 125 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 125 T C 1.691 176.273 174.700 -0.197 0.000 1.040 125 T CA 1.375 63.449 62.100 -0.043 0.000 1.141 125 T CB -0.440 68.476 68.868 0.080 0.000 0.868 125 T HN 0.352 nan 8.240 nan 0.000 0.444 126 Y N 3.131 123.302 120.300 -0.215 0.000 2.070 126 Y HA -0.204 4.346 4.550 -0.000 0.000 0.279 126 Y C 2.684 178.381 175.900 -0.339 0.000 1.134 126 Y CA 1.936 59.879 58.100 -0.262 0.000 1.113 126 Y CB -1.331 36.993 38.460 -0.225 0.000 0.981 126 Y HN 0.290 nan 8.280 nan 0.000 0.487 127 T N -1.784 112.188 114.554 -0.971 0.000 2.881 127 T HA -0.067 4.283 4.350 -0.000 0.000 0.270 127 T C 2.208 176.546 174.700 -0.603 0.000 1.068 127 T CA 1.167 62.637 62.100 -1.051 0.000 1.131 127 T CB -1.405 66.978 68.868 -0.809 0.000 0.871 127 T HN 0.461 nan 8.240 nan 0.000 0.479 128 G N 1.964 110.413 108.800 -0.584 0.000 2.453 128 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.215 128 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.215 128 G C 1.491 175.975 174.900 -0.694 0.000 1.201 128 G CA 0.759 45.424 45.100 -0.726 0.000 0.784 128 G HN 0.505 nan 8.290 nan 0.000 0.545 129 L N 0.533 121.351 121.223 -0.676 0.000 2.012 129 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 129 L C 3.115 179.842 176.870 -0.238 0.000 1.073 129 L CA 1.385 55.985 54.840 -0.401 0.000 0.748 129 L CB -0.549 41.366 42.059 -0.240 0.000 0.891 129 L HN 0.341 nan 8.230 nan 0.000 0.431 130 S N -0.893 114.655 115.700 -0.254 0.000 2.359 130 S HA -0.243 4.227 4.470 -0.000 0.000 0.224 130 S C 2.192 176.754 174.600 -0.064 0.000 1.035 130 S CA 1.724 59.843 58.200 -0.135 0.000 1.018 130 S CB -0.344 62.679 63.200 -0.295 0.000 0.876 130 S HN 0.506 nan 8.310 nan 0.000 0.448 131 C N 1.045 120.278 119.300 -0.112 0.000 2.432 131 C HA 0.017 4.477 4.460 -0.000 0.000 0.277 131 C C 2.541 177.478 174.990 -0.089 0.000 1.249 131 C CA 0.723 59.696 59.018 -0.074 0.000 1.725 131 C CB -1.597 26.092 27.740 -0.084 0.000 2.028 131 C HN 0.591 nan 8.230 nan 0.000 0.477 132 L N 0.351 121.483 121.223 -0.152 0.000 2.012 132 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 132 L C 2.395 179.244 176.870 -0.035 0.000 1.073 132 L CA 1.673 56.441 54.840 -0.119 0.000 0.748 132 L CB -0.566 41.369 42.059 -0.206 0.000 0.891 132 L HN 0.377 nan 8.230 nan 0.000 0.431 133 I N -0.246 120.306 120.570 -0.030 0.000 2.226 133 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 133 I C 2.422 178.538 176.117 -0.003 0.000 1.100 133 I CA 1.489 62.790 61.300 0.001 0.000 1.374 133 I CB -0.249 37.753 38.000 0.004 0.000 1.057 133 I HN 0.191 nan 8.210 nan 0.000 0.413 134 I N 0.533 121.095 120.570 -0.013 0.000 2.286 134 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 134 I C 2.144 178.250 176.117 -0.019 0.000 1.115 134 I CA 1.435 62.722 61.300 -0.022 0.000 1.392 134 I CB -0.237 37.732 38.000 -0.052 0.000 1.065 134 I HN 0.232 nan 8.210 nan 0.000 0.418 135 L N 0.279 121.494 121.223 -0.013 0.000 2.599 135 L HA 0.112 4.452 4.340 -0.000 0.000 0.230 135 L C 1.650 178.534 176.870 0.024 0.000 1.141 135 L CA 0.682 55.525 54.840 0.004 0.000 0.877 135 L CB -0.316 41.751 42.059 0.013 0.000 1.009 135 L HN 0.529 nan 8.230 nan 0.000 0.447 136 G N -0.580 108.235 108.800 0.025 0.000 2.195 136 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.246 136 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.246 136 G C 0.254 175.191 174.900 0.063 0.000 0.984 136 G CA 0.137 45.259 45.100 0.037 0.000 0.633 136 G HN 0.398 nan 8.290 nan 0.000 0.525 137 D N 1.056 121.505 120.400 0.081 0.000 2.378 137 D HA 0.248 4.888 4.640 -0.000 0.000 0.238 137 D C 1.133 177.520 176.300 0.145 0.000 1.180 137 D CA 0.816 54.895 54.000 0.132 0.000 0.895 137 D CB 0.551 41.457 40.800 0.176 0.000 1.192 137 D HN 0.425 nan 8.370 nan 0.000 0.438 138 D N 0.849 121.359 120.400 0.183 0.000 2.368 138 D HA 0.074 4.714 4.640 -0.000 0.000 0.218 138 D C 0.911 177.399 176.300 0.314 0.000 1.112 138 D CA -0.357 53.780 54.000 0.229 0.000 0.834 138 D CB 0.015 40.940 40.800 0.208 0.000 0.953 138 D HN 0.230 nan 8.370 nan 0.000 0.505 139 L N 0.336 121.732 121.223 0.289 0.000 4.429 139 L HA -0.309 4.031 4.340 -0.000 0.000 0.422 139 L C 1.778 178.758 176.870 0.183 0.000 1.149 139 L CA 1.075 56.086 54.840 0.286 0.000 0.972 139 L CB -2.942 39.296 42.059 0.298 0.000 2.059 139 L HN 0.383 nan 8.230 nan 0.000 0.870 140 S N -1.364 114.421 115.700 0.142 0.000 2.423 140 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 140 S C 1.681 176.264 174.600 -0.029 0.000 1.014 140 S CA 1.198 59.410 58.200 0.019 0.000 0.965 140 S CB -0.198 63.013 63.200 0.018 0.000 0.785 140 S HN 0.644 nan 8.310 nan 0.000 0.495 141 R N 0.723 121.204 120.500 -0.032 0.000 2.320 141 R HA 0.318 4.658 4.340 -0.000 0.000 0.211 141 R C -0.567 175.768 176.300 0.058 0.000 0.931 141 R CA -0.070 55.917 56.100 -0.189 0.000 1.071 141 R CB 0.168 29.991 30.300 -0.796 0.000 1.025 141 R HN 0.255 nan 8.270 nan 0.000 0.495 142 V N 1.817 121.855 119.914 0.207 0.000 2.461 142 V HA 0.008 4.128 4.120 -0.000 0.000 0.275 142 V C 0.308 176.425 176.094 0.038 0.000 1.047 142 V CA -0.574 61.858 62.300 0.219 0.000 0.955 142 V CB 1.411 33.376 31.823 0.237 0.000 0.988 142 V HN 0.112 nan 8.190 nan 0.000 0.471 143 D N 4.787 125.188 120.400 0.001 0.000 2.608 143 D HA 0.082 4.722 4.640 -0.000 0.000 0.224 143 D C 1.319 177.590 176.300 -0.049 0.000 1.123 143 D CA -0.055 53.914 54.000 -0.052 0.000 1.030 143 D CB 0.327 41.083 40.800 -0.073 0.000 1.093 143 D HN 0.539 nan 8.370 nan 0.000 0.497 144 K N 0.967 121.324 120.400 -0.072 0.000 2.097 144 K HA -0.228 4.092 4.320 -0.000 0.000 0.214 144 K C 1.567 178.123 176.600 -0.074 0.000 1.052 144 K CA 1.180 57.415 56.287 -0.087 0.000 0.932 144 K CB 0.181 32.576 32.500 -0.174 0.000 0.716 144 K HN 0.291 nan 8.250 nan 0.000 0.455 145 E N 0.349 120.501 120.200 -0.079 0.000 2.077 145 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 145 E C 2.124 178.694 176.600 -0.050 0.000 0.989 145 E CA 1.277 57.640 56.400 -0.063 0.000 0.800 145 E CB -0.264 29.398 29.700 -0.063 0.000 0.746 145 E HN 0.374 nan 8.360 nan 0.000 0.452 146 A N 0.751 123.539 122.820 -0.053 0.000 1.902 146 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 146 A C 2.668 180.228 177.584 -0.039 0.000 1.181 146 A CA 1.525 53.532 52.037 -0.051 0.000 0.623 146 A CB -0.961 17.999 19.000 -0.066 0.000 0.818 146 A HN 0.350 nan 8.150 nan 0.000 0.443 147 C N -0.728 118.556 119.300 -0.027 0.000 2.432 147 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 147 C C 2.650 177.631 174.990 -0.016 0.000 1.249 147 C CA 1.069 60.085 59.018 -0.003 0.000 1.725 147 C CB -1.546 26.217 27.740 0.038 0.000 2.028 147 C HN 0.632 nan 8.230 nan 0.000 0.477 148 L N 1.033 122.238 121.223 -0.029 0.000 2.083 148 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 148 L C 2.867 179.731 176.870 -0.010 0.000 1.083 148 L CA 1.568 56.390 54.840 -0.029 0.000 0.752 148 L CB -0.791 41.244 42.059 -0.040 0.000 0.899 148 L HN 0.361 nan 8.230 nan 0.000 0.433 149 A N 0.379 123.189 122.820 -0.016 0.000 1.902 149 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 149 A C 2.421 180.002 177.584 -0.005 0.000 1.181 149 A CA 1.745 53.775 52.037 -0.012 0.000 0.623 149 A CB -1.216 17.770 19.000 -0.023 0.000 0.818 149 A HN 0.434 nan 8.150 nan 0.000 0.443 150 G N -0.480 108.314 108.800 -0.011 0.000 2.402 150 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 150 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 150 G C 1.586 176.493 174.900 0.013 0.000 1.162 150 G CA 0.887 45.982 45.100 -0.009 0.000 0.777 150 G HN 0.407 nan 8.290 nan 0.000 0.539 151 L N -0.118 121.116 121.223 0.019 0.000 1.989 151 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 151 L C 3.237 180.204 176.870 0.162 0.000 1.071 151 L CA 1.364 56.240 54.840 0.060 0.000 0.749 151 L CB -0.279 41.785 42.059 0.008 0.000 0.890 151 L HN 0.205 nan 8.230 nan 0.000 0.431 152 R N -0.522 120.044 120.500 0.110 0.000 2.103 152 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 152 R C 2.197 178.525 176.300 0.047 0.000 1.142 152 R CA 1.519 57.677 56.100 0.097 0.000 0.960 152 R CB -0.553 29.775 30.300 0.047 0.000 0.858 152 R HN 0.466 nan 8.270 nan 0.000 0.439 153 A N 0.883 123.720 122.820 0.028 0.000 2.076 153 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 153 A C 2.051 179.631 177.584 -0.006 0.000 1.160 153 A CA 1.156 53.192 52.037 -0.001 0.000 0.653 153 A CB -0.379 18.617 19.000 -0.007 0.000 0.801 153 A HN 0.214 nan 8.150 nan 0.000 0.455 154 L N -1.120 120.130 121.223 0.046 0.000 2.341 154 L HA 0.016 4.356 4.340 -0.000 0.000 0.214 154 L C 1.483 178.318 176.870 -0.058 0.000 1.115 154 L CA 0.072 54.947 54.840 0.059 0.000 0.820 154 L CB -0.288 41.870 42.059 0.166 0.000 0.944 154 L HN 0.514 nan 8.230 nan 0.000 0.452 155 Q N 1.407 121.035 119.800 -0.287 0.000 2.332 155 Q HA 0.277 4.617 4.340 -0.000 0.000 0.263 155 Q C -0.549 175.198 176.000 -0.421 0.000 0.979 155 Q CA -0.045 55.254 55.803 -0.841 0.000 0.885 155 Q CB 0.877 28.992 28.738 -1.038 0.000 1.218 155 Q HN 0.237 nan 8.270 nan 0.000 0.405 156 L N 1.737 122.721 121.223 -0.399 0.000 2.416 156 L HA 0.189 4.529 4.340 -0.000 0.000 0.263 156 L C 1.535 178.299 176.870 -0.178 0.000 1.065 156 L CA -0.550 54.161 54.840 -0.215 0.000 0.798 156 L CB 0.717 42.680 42.059 -0.159 0.000 1.267 156 L HN 0.652 nan 8.230 nan 0.000 0.467 157 E N 0.517 120.657 120.200 -0.100 0.000 2.118 157 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 157 E C 1.260 177.832 176.600 -0.045 0.000 0.992 157 E CA 1.680 58.041 56.400 -0.064 0.000 0.804 157 E CB -0.368 29.311 29.700 -0.034 0.000 0.741 157 E HN 0.883 nan 8.360 nan 0.000 0.458 158 D N -1.879 118.505 120.400 -0.027 0.000 2.363 158 D HA 0.125 4.765 4.640 -0.000 0.000 0.226 158 D C 1.430 177.768 176.300 0.063 0.000 1.020 158 D CA 1.134 55.165 54.000 0.053 0.000 0.892 158 D CB -0.082 40.802 40.800 0.139 0.000 0.900 158 D HN 0.494 nan 8.370 nan 0.000 0.531 159 G N -0.272 108.473 108.800 -0.091 0.000 2.258 159 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.233 159 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.233 159 G C 0.590 175.297 174.900 -0.322 0.000 1.006 159 G CA 0.418 45.443 45.100 -0.124 0.000 0.620 159 G HN 0.828 nan 8.290 nan 0.000 0.511 160 S N -0.094 115.274 115.700 -0.552 0.000 2.640 160 S HA 0.805 5.275 4.470 -0.000 0.000 0.262 160 S C -0.087 174.255 174.600 -0.430 0.000 1.232 160 S CA -0.145 57.667 58.200 -0.646 0.000 0.988 160 S CB 1.119 63.622 63.200 -1.161 0.000 1.034 160 S HN 0.598 nan 8.310 nan 0.000 0.569 161 F N -1.555 118.314 119.950 -0.135 0.000 2.620 161 F HA 0.610 5.137 4.527 -0.000 0.000 0.320 161 F C 0.254 176.106 175.800 0.087 0.000 1.069 161 F CA -1.047 56.943 58.000 -0.017 0.000 0.953 161 F CB 1.451 40.461 39.000 0.016 0.000 1.322 161 F HN 0.663 nan 8.300 nan 0.000 0.479 162 C N 0.373 119.779 119.300 0.176 0.000 2.407 162 C HA 0.706 5.166 4.460 -0.000 0.000 0.366 162 C C 1.437 176.200 174.990 -0.378 0.000 1.213 162 C CA -0.074 58.958 59.018 0.024 0.000 2.011 162 C CB 1.397 29.125 27.740 -0.020 0.000 2.306 162 C HN 0.970 nan 8.230 nan 0.000 0.527 163 A N 0.523 122.869 122.820 -0.789 0.000 1.984 163 A HA 0.353 4.673 4.320 -0.000 0.000 0.214 163 A C 0.639 177.792 177.584 -0.719 0.000 1.173 163 A CA 1.292 52.576 52.037 -1.256 0.000 0.673 163 A CB -0.201 17.784 19.000 -1.692 0.000 0.830 163 A HN 1.298 nan 8.150 nan 0.000 0.453 164 V N -4.942 114.747 119.914 -0.375 0.000 3.007 164 V HA 0.514 4.634 4.120 -0.000 0.000 0.311 164 V C -2.353 173.689 176.094 -0.087 0.000 1.120 164 V CA -1.618 60.576 62.300 -0.177 0.000 0.980 164 V CB 1.851 33.635 31.823 -0.066 0.000 1.033 164 V HN 0.069 nan 8.190 nan 0.000 0.429 165 P HA -0.109 nan 4.420 nan 0.000 0.219 165 P C 0.966 178.264 177.300 -0.004 0.000 1.146 165 P CA 1.388 64.472 63.100 -0.026 0.000 0.808 165 P CB 0.422 32.109 31.700 -0.023 0.000 0.779 166 E N -0.166 120.045 120.200 0.018 0.000 2.338 166 E HA 0.199 4.549 4.350 -0.000 0.000 0.197 166 E C 1.126 177.749 176.600 0.038 0.000 1.007 166 E CA 0.951 57.380 56.400 0.048 0.000 0.849 166 E CB -0.626 29.132 29.700 0.096 0.000 0.774 166 E HN 0.377 nan 8.360 nan 0.000 0.506 167 G N -0.654 108.156 108.800 0.017 0.000 2.592 167 G HA2 0.259 4.218 3.960 -0.000 0.000 0.685 167 G HA3 0.259 4.218 3.960 -0.000 0.000 0.685 167 G C -0.399 174.518 174.900 0.027 0.000 1.278 167 G CA -0.506 44.606 45.100 0.020 0.000 0.822 167 G HN 0.631 nan 8.290 nan 0.000 0.652 168 S N -0.530 115.194 115.700 0.040 0.000 2.660 168 S HA 0.713 5.183 4.470 -0.000 0.000 0.264 168 S C -0.451 174.218 174.600 0.115 0.000 1.131 168 S CA 0.127 58.373 58.200 0.076 0.000 0.846 168 S CB 1.368 64.602 63.200 0.056 0.000 1.151 168 S HN 2.095 nan 8.310 nan 0.000 0.486 169 E N 1.344 121.646 120.200 0.171 0.000 2.392 169 E HA 0.322 4.672 4.350 -0.000 0.000 0.256 169 E C -0.797 175.952 176.600 0.248 0.000 1.145 169 E CA -0.406 56.093 56.400 0.165 0.000 0.929 169 E CB 0.111 29.895 29.700 0.141 0.000 0.998 169 E HN 0.772 nan 8.360 nan 0.000 0.442 170 N N 0.472 119.268 118.700 0.161 0.000 2.249 170 N HA 0.399 5.139 4.740 -0.000 0.000 0.296 170 N C -1.406 174.132 175.510 0.046 0.000 1.051 170 N CA -0.523 52.629 53.050 0.169 0.000 0.815 170 N CB 2.145 40.682 38.487 0.084 0.000 1.487 170 N HN 0.627 nan 8.380 nan 0.000 0.475 171 D N -0.269 120.111 120.400 -0.033 0.000 2.792 171 D HA 0.120 4.760 4.640 -0.000 0.000 0.335 171 D C 0.544 176.819 176.300 -0.042 0.000 1.353 171 D CA -0.655 53.324 54.000 -0.034 0.000 0.839 171 D CB 0.433 41.176 40.800 -0.095 0.000 1.396 171 D HN 0.213 nan 8.370 nan 0.000 0.479 172 M N 0.079 119.730 119.600 0.086 0.000 2.260 172 M HA 0.045 4.525 4.480 -0.000 0.000 0.261 172 M C 1.794 178.103 176.300 0.015 0.000 1.066 172 M CA 1.731 57.103 55.300 0.120 0.000 1.082 172 M CB -0.391 32.274 32.600 0.110 0.000 1.388 172 M HN 0.461 nan 8.290 nan 0.000 0.419 173 R N -1.269 119.134 120.500 -0.163 0.000 2.096 173 R HA -0.169 4.171 4.340 -0.000 0.000 0.240 173 R C 2.075 178.389 176.300 0.023 0.000 1.139 173 R CA 2.106 58.107 56.100 -0.165 0.000 0.952 173 R CB -0.727 29.302 30.300 -0.452 0.000 0.854 173 R HN 0.429 nan 8.270 nan 0.000 0.436 174 F N -0.227 119.769 119.950 0.077 0.000 2.407 174 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 174 F C 2.272 178.018 175.800 -0.091 0.000 1.097 174 F CA -0.079 57.927 58.000 0.009 0.000 1.422 174 F CB -0.036 38.986 39.000 0.036 0.000 1.067 174 F HN -0.158 nan 8.300 nan 0.000 0.539 175 V N -0.407 119.606 119.914 0.166 0.000 2.358 175 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 175 V C 2.030 178.137 176.094 0.020 0.000 1.047 175 V CA 1.772 64.142 62.300 0.116 0.000 1.035 175 V CB -0.754 31.204 31.823 0.226 0.000 0.658 175 V HN 0.381 nan 8.190 nan 0.000 0.452 176 Y N 0.226 120.502 120.300 -0.040 0.000 2.200 176 Y HA -0.248 4.302 4.550 -0.000 0.000 0.290 176 Y C 2.537 178.307 175.900 -0.218 0.000 1.137 176 Y CA 1.555 59.603 58.100 -0.087 0.000 1.163 176 Y CB -0.728 37.720 38.460 -0.020 0.000 0.988 176 Y HN 0.235 nan 8.280 nan 0.000 0.518 177 C N 0.353 119.494 119.300 -0.265 0.000 2.413 177 C HA -0.158 4.302 4.460 -0.000 0.000 0.276 177 C C 3.082 177.787 174.990 -0.475 0.000 1.236 177 C CA 1.318 60.075 59.018 -0.434 0.000 1.735 177 C CB -1.753 25.960 27.740 -0.045 0.000 2.031 177 C HN 0.735 nan 8.230 nan 0.000 0.474 178 A N 0.369 122.883 122.820 -0.510 0.000 1.883 178 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 178 A C 2.258 179.570 177.584 -0.453 0.000 1.186 178 A CA 2.411 54.061 52.037 -0.645 0.000 0.624 178 A CB -0.878 17.277 19.000 -1.409 0.000 0.822 178 A HN 0.568 nan 8.150 nan 0.000 0.444 179 S N -0.825 114.673 115.700 -0.338 0.000 2.359 179 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 179 S C 1.973 176.368 174.600 -0.342 0.000 1.035 179 S CA 1.513 59.616 58.200 -0.162 0.000 1.018 179 S CB -0.799 62.425 63.200 0.040 0.000 0.876 179 S HN 0.719 nan 8.310 nan 0.000 0.448 180 C N 1.354 120.334 119.300 -0.533 0.000 2.413 180 C HA -0.035 4.425 4.460 -0.000 0.000 0.276 180 C C 2.456 177.295 174.990 -0.252 0.000 1.248 180 C CA 0.350 59.084 59.018 -0.473 0.000 1.742 180 C CB -1.433 25.758 27.740 -0.916 0.000 2.017 180 C HN 0.545 nan 8.230 nan 0.000 0.481 181 I N -0.018 120.376 120.570 -0.293 0.000 2.142 181 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 181 I C 2.633 178.581 176.117 -0.283 0.000 1.078 181 I CA 1.549 62.727 61.300 -0.203 0.000 1.343 181 I CB -0.608 37.275 38.000 -0.196 0.000 1.046 181 I HN 0.369 nan 8.210 nan 0.000 0.405 182 C N -0.173 118.826 119.300 -0.502 0.000 2.413 182 C HA -0.245 4.215 4.460 -0.000 0.000 0.276 182 C C 2.817 177.277 174.990 -0.884 0.000 1.248 182 C CA 0.874 59.395 59.018 -0.829 0.000 1.742 182 C CB -1.049 25.845 27.740 -1.410 0.000 2.017 182 C HN 0.511 nan 8.230 nan 0.000 0.481 183 Y N 1.040 120.852 120.300 -0.813 0.000 2.145 183 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 183 Y C 2.502 178.379 175.900 -0.038 0.000 1.145 183 Y CA 1.836 59.758 58.100 -0.297 0.000 1.148 183 Y CB -0.357 38.077 38.460 -0.045 0.000 0.981 183 Y HN 0.245 nan 8.280 nan 0.000 0.507 184 M N -0.595 119.095 119.600 0.150 0.000 2.175 184 M HA -0.194 4.286 4.480 -0.000 0.000 0.264 184 M C 1.808 178.275 176.300 0.277 0.000 1.063 184 M CA 1.455 56.896 55.300 0.235 0.000 1.119 184 M CB -0.352 32.342 32.600 0.156 0.000 1.377 184 M HN 0.267 nan 8.290 nan 0.000 0.415 185 L N 0.073 121.342 121.223 0.076 0.000 2.599 185 L HA -0.003 4.337 4.340 -0.000 0.000 0.230 185 L C 0.421 177.300 176.870 0.014 0.000 1.141 185 L CA -0.072 54.830 54.840 0.104 0.000 0.877 185 L CB -0.895 41.138 42.059 -0.044 0.000 1.009 185 L HN 0.460 nan 8.230 nan 0.000 0.447 186 N N 1.906 120.469 118.700 -0.228 0.000 2.714 186 N HA -0.263 4.477 4.740 -0.000 0.000 0.252 186 N C -0.422 174.959 175.510 -0.216 0.000 1.014 186 N CA 0.449 53.233 53.050 -0.443 0.000 0.735 186 N CB -0.880 37.020 38.487 -0.979 0.000 0.924 186 N HN 0.467 nan 8.380 nan 0.000 0.540 187 N N -0.020 118.519 118.700 -0.268 0.000 2.572 187 N HA 0.164 4.904 4.740 -0.000 0.000 0.287 187 N C -0.851 174.517 175.510 -0.238 0.000 1.136 187 N CA -0.554 52.414 53.050 -0.137 0.000 0.900 187 N CB 0.081 38.512 38.487 -0.094 0.000 1.484 187 N HN 0.280 nan 8.380 nan 0.000 0.526 188 W N 2.111 123.407 121.300 -0.007 0.000 3.400 188 W HA 0.163 4.823 4.660 -0.000 0.000 0.347 188 W C 1.840 178.372 176.519 0.022 0.000 1.218 188 W CA -0.154 57.200 57.345 0.014 0.000 1.837 188 W CB 0.085 29.558 29.460 0.022 0.000 1.067 188 W HN 0.648 nan 8.180 nan 0.000 0.701 189 S N -1.443 114.332 115.700 0.125 0.000 2.561 189 S HA 0.011 4.481 4.470 -0.000 0.000 0.225 189 S C 1.963 176.608 174.600 0.075 0.000 0.977 189 S CA 0.812 59.068 58.200 0.094 0.000 0.926 189 S CB -0.383 62.846 63.200 0.048 0.000 0.769 189 S HN 0.262 nan 8.310 nan 0.000 0.533 190 G N 1.464 110.292 108.800 0.047 0.000 2.598 190 G HA2 0.283 4.243 3.960 -0.000 0.000 0.215 190 G HA3 0.283 4.243 3.960 -0.000 0.000 0.215 190 G C 0.398 175.386 174.900 0.146 0.000 1.131 190 G CA 0.630 45.756 45.100 0.042 0.000 0.785 190 G HN 0.749 nan 8.290 nan 0.000 0.539 191 M N -2.300 117.425 119.600 0.208 0.000 2.622 191 M HA 0.510 4.990 4.480 -0.000 0.000 0.276 191 M C -2.114 174.318 176.300 0.220 0.000 1.265 191 M CA -1.043 54.439 55.300 0.304 0.000 0.850 191 M CB 2.096 34.990 32.600 0.490 0.000 1.720 191 M HN -0.171 nan 8.290 nan 0.000 0.465 192 D N 1.939 122.435 120.400 0.160 0.000 2.500 192 D HA 0.263 4.903 4.640 -0.000 0.000 0.219 192 D C 0.702 177.070 176.300 0.114 0.000 1.137 192 D CA -0.213 53.843 54.000 0.094 0.000 0.946 192 D CB 0.770 41.584 40.800 0.025 0.000 1.022 192 D HN 0.831 nan 8.370 nan 0.000 0.518 193 M N 2.930 122.613 119.600 0.138 0.000 2.143 193 M HA -0.237 4.243 4.480 -0.000 0.000 0.258 193 M C 1.828 178.156 176.300 0.046 0.000 1.071 193 M CA 1.562 56.925 55.300 0.106 0.000 1.088 193 M CB 0.148 32.767 32.600 0.031 0.000 1.360 193 M HN 0.270 nan 8.290 nan 0.000 0.404 194 K N 0.144 120.559 120.400 0.025 0.000 2.026 194 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 194 K C 1.815 178.424 176.600 0.016 0.000 1.048 194 K CA 1.619 57.908 56.287 0.003 0.000 0.929 194 K CB -0.005 32.493 32.500 -0.003 0.000 0.713 194 K HN 0.343 nan 8.250 nan 0.000 0.439 195 K N -0.110 120.306 120.400 0.026 0.000 2.097 195 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 195 K C 2.123 178.768 176.600 0.074 0.000 1.050 195 K CA 0.982 57.287 56.287 0.030 0.000 0.938 195 K CB -0.061 32.436 32.500 -0.006 0.000 0.718 195 K HN 0.206 nan 8.250 nan 0.000 0.442 196 A N 1.633 124.515 122.820 0.102 0.000 1.877 196 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 196 A C 2.092 179.774 177.584 0.164 0.000 1.186 196 A CA 1.304 53.450 52.037 0.182 0.000 0.620 196 A CB -0.608 18.550 19.000 0.262 0.000 0.822 196 A HN 0.169 nan 8.150 nan 0.000 0.443 197 I N -0.436 120.181 120.570 0.078 0.000 2.264 197 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 197 I C 2.842 178.953 176.117 -0.010 0.000 1.111 197 I CA 1.505 62.807 61.300 0.002 0.000 1.382 197 I CB -0.257 37.706 38.000 -0.061 0.000 1.060 197 I HN 0.452 nan 8.210 nan 0.000 0.418 198 S N 0.242 115.955 115.700 0.021 0.000 2.356 198 S HA -0.276 4.194 4.470 -0.000 0.000 0.223 198 S C 2.187 176.809 174.600 0.037 0.000 1.032 198 S CA 1.383 59.590 58.200 0.012 0.000 1.005 198 S CB -0.456 62.761 63.200 0.027 0.000 0.867 198 S HN 0.495 nan 8.310 nan 0.000 0.449 199 Y N 1.905 122.203 120.300 -0.004 0.000 2.145 199 Y HA -0.068 4.482 4.550 -0.000 0.000 0.286 199 Y C 1.966 177.878 175.900 0.019 0.000 1.145 199 Y CA 1.901 60.009 58.100 0.012 0.000 1.148 199 Y CB -0.410 38.070 38.460 0.033 0.000 0.981 199 Y HN 0.306 nan 8.280 nan 0.000 0.507 200 I N -0.284 120.348 120.570 0.103 0.000 2.208 200 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 200 I C 2.596 178.709 176.117 -0.006 0.000 1.097 200 I CA 1.476 62.805 61.300 0.048 0.000 1.363 200 I CB -0.490 37.561 38.000 0.084 0.000 1.051 200 I HN 0.188 nan 8.210 nan 0.000 0.413 201 R N 0.740 121.207 120.500 -0.055 0.000 2.070 201 R HA -0.119 4.221 4.340 -0.000 0.000 0.233 201 R C 2.409 178.701 176.300 -0.013 0.000 1.137 201 R CA 1.368 57.456 56.100 -0.019 0.000 0.945 201 R CB -0.303 29.936 30.300 -0.102 0.000 0.845 201 R HN 0.314 nan 8.270 nan 0.000 0.430 202 R N 0.435 120.877 120.500 -0.097 0.000 2.303 202 R HA -0.082 4.258 4.340 -0.000 0.000 0.225 202 R C 2.124 178.315 176.300 -0.182 0.000 1.114 202 R CA 1.457 57.479 56.100 -0.129 0.000 1.007 202 R CB -0.111 30.095 30.300 -0.157 0.000 0.861 202 R HN 0.271 nan 8.270 nan 0.000 0.471 203 S N -0.307 115.256 115.700 -0.228 0.000 2.558 203 S HA 0.001 4.471 4.470 -0.000 0.000 0.217 203 S C 0.895 175.398 174.600 -0.161 0.000 0.975 203 S CA -0.268 57.791 58.200 -0.235 0.000 0.912 203 S CB 0.006 63.038 63.200 -0.280 0.000 0.776 203 S HN 0.195 nan 8.310 nan 0.000 0.526 204 M N 3.019 122.556 119.600 -0.105 0.000 2.238 204 M HA 0.243 4.723 4.480 -0.000 0.000 0.350 204 M C 0.328 176.534 176.300 -0.157 0.000 1.321 204 M CA -0.001 55.214 55.300 -0.142 0.000 1.097 204 M CB 0.821 33.381 32.600 -0.066 0.000 1.713 204 M HN 0.314 nan 8.290 nan 0.000 0.455 205 S N 3.334 118.882 115.700 -0.254 0.000 2.681 205 S HA 0.212 4.682 4.470 -0.000 0.000 0.270 205 S C 0.707 175.169 174.600 -0.229 0.000 1.209 205 S CA -0.465 57.582 58.200 -0.255 0.000 0.988 205 S CB 0.511 63.452 63.200 -0.432 0.000 1.006 205 S HN 0.743 nan 8.310 nan 0.000 0.558 206 Y N 0.658 120.919 120.300 -0.066 0.000 2.421 206 Y HA 0.065 4.615 4.550 -0.000 0.000 0.292 206 Y C 1.518 177.405 175.900 -0.022 0.000 1.136 206 Y CA 1.270 59.349 58.100 -0.036 0.000 1.255 206 Y CB -0.735 37.715 38.460 -0.018 0.000 0.991 206 Y HN 0.630 nan 8.280 nan 0.000 0.552 207 D N -0.999 118.953 120.400 -0.746 0.000 2.340 207 D HA -0.058 4.582 4.640 -0.000 0.000 0.220 207 D C 0.197 176.389 176.300 -0.180 0.000 1.039 207 D CA 0.471 54.262 54.000 -0.348 0.000 0.866 207 D CB -0.651 39.935 40.800 -0.357 0.000 0.913 207 D HN 0.470 nan 8.370 nan 0.000 0.523 208 N N -1.024 117.500 118.700 -0.292 0.000 2.965 208 N HA -0.097 4.643 4.740 -0.000 0.000 0.232 208 N C 0.692 175.889 175.510 -0.520 0.000 0.913 208 N CA 1.141 54.019 53.050 -0.286 0.000 0.981 208 N CB -1.547 36.876 38.487 -0.108 0.000 1.077 208 N HN 0.488 nan 8.380 nan 0.000 0.589 209 G N 0.049 108.235 108.800 -1.022 0.000 2.557 209 G HA2 0.595 4.555 3.960 -0.000 0.000 0.292 209 G HA3 0.595 4.555 3.960 -0.000 0.000 0.292 209 G C -0.268 174.119 174.900 -0.856 0.000 1.237 209 G CA -0.350 43.809 45.100 -1.567 0.000 0.978 209 G HN 0.033 nan 8.290 nan 0.000 0.498 210 L N 0.292 121.094 121.223 -0.701 0.000 2.317 210 L HA 0.692 5.032 4.340 -0.000 0.000 0.281 210 L C 0.749 177.441 176.870 -0.297 0.000 1.024 210 L CA -0.529 54.088 54.840 -0.371 0.000 0.810 210 L CB 1.246 43.175 42.059 -0.218 0.000 1.240 210 L HN 0.713 nan 8.230 nan 0.000 0.427 211 A N 2.089 124.781 122.820 -0.213 0.000 2.263 211 A HA 0.507 4.827 4.320 -0.000 0.000 0.318 211 A C 0.759 178.287 177.584 -0.094 0.000 1.111 211 A CA -0.345 51.609 52.037 -0.139 0.000 0.901 211 A CB 0.621 19.546 19.000 -0.124 0.000 1.280 211 A HN 0.690 nan 8.150 nan 0.000 0.503 212 Q N -0.613 119.143 119.800 -0.073 0.000 2.226 212 Q HA 0.075 4.414 4.340 -0.000 0.000 0.204 212 Q C 0.754 176.782 176.000 0.046 0.000 0.975 212 Q CA 1.425 57.207 55.803 -0.036 0.000 0.866 212 Q CB -0.088 28.606 28.738 -0.073 0.000 0.915 212 Q HN 0.914 nan 8.270 nan 0.000 0.440 213 G N -1.564 107.217 108.800 -0.033 0.000 2.576 213 G HA2 0.520 4.480 3.960 -0.000 0.000 0.290 213 G HA3 0.520 4.480 3.960 -0.000 0.000 0.290 213 G C -1.553 173.255 174.900 -0.153 0.000 1.442 213 G CA -0.389 44.655 45.100 -0.093 0.000 0.792 213 G HN 0.140 nan 8.290 nan 0.000 0.491 214 A N -0.787 121.908 122.820 -0.209 0.000 2.565 214 A HA 0.517 4.837 4.320 -0.000 0.000 0.237 214 A C 1.780 179.329 177.584 -0.059 0.000 1.053 214 A CA 1.807 53.763 52.037 -0.135 0.000 0.755 214 A CB -0.348 18.580 19.000 -0.120 0.000 0.980 214 A HN 2.850 nan 8.150 nan 0.000 0.506 215 G N 0.850 109.628 108.800 -0.038 0.000 2.304 215 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.252 215 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.252 215 G C 0.222 175.129 174.900 0.011 0.000 1.014 215 G CA 0.407 45.508 45.100 0.002 0.000 0.619 215 G HN 0.756 nan 8.290 nan 0.000 0.525 216 L N 1.250 122.465 121.223 -0.014 0.000 2.475 216 L HA 0.458 4.798 4.340 -0.000 0.000 0.253 216 L C 1.079 177.941 176.870 -0.013 0.000 1.198 216 L CA -0.483 54.352 54.840 -0.007 0.000 0.814 216 L CB 0.566 42.612 42.059 -0.021 0.000 1.134 216 L HN 0.493 nan 8.230 nan 0.000 0.478 217 E N 0.471 120.675 120.200 0.007 0.000 2.366 217 E HA 0.087 4.436 4.350 -0.000 0.000 0.266 217 E C -0.184 176.397 176.600 -0.031 0.000 1.015 217 E CA -0.392 56.014 56.400 0.009 0.000 0.906 217 E CB 0.668 30.399 29.700 0.052 0.000 0.979 217 E HN 0.630 nan 8.360 nan 0.000 0.443 218 S N 4.541 120.164 115.700 -0.130 0.000 2.563 218 S HA -0.011 4.459 4.470 -0.000 0.000 0.284 218 S C -0.202 174.375 174.600 -0.038 0.000 1.331 218 S CA -0.343 57.695 58.200 -0.270 0.000 1.047 218 S CB 0.803 63.600 63.200 -0.671 0.000 0.859 218 S HN 0.695 nan 8.310 nan 0.000 0.514 219 H N 0.640 119.599 119.070 -0.186 0.000 2.974 219 H HA 0.347 4.903 4.556 -0.000 0.000 0.366 219 H C 1.112 176.520 175.328 0.134 0.000 1.155 219 H CA 0.022 56.098 56.048 0.048 0.000 1.186 219 H CB 1.459 31.212 29.762 -0.015 0.000 1.799 219 H HN 0.727 nan 8.280 nan 0.000 0.541 220 G N 1.907 110.719 108.800 0.020 0.000 2.469 220 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 220 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 220 G C 1.438 176.511 174.900 0.287 0.000 1.136 220 G CA 0.920 46.171 45.100 0.252 0.000 0.759 220 G HN 0.658 nan 8.290 nan 0.000 0.562 221 G N 0.884 109.914 108.800 0.384 0.000 2.404 221 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 221 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 221 G C 2.233 177.104 174.900 -0.048 0.000 1.174 221 G CA 1.831 46.870 45.100 -0.101 0.000 0.780 221 G HN 0.659 nan 8.290 nan 0.000 0.537 222 S N 0.081 115.818 115.700 0.062 0.000 2.402 222 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 222 S C 2.226 176.820 174.600 -0.010 0.000 1.021 222 S CA 1.859 60.047 58.200 -0.020 0.000 0.974 222 S CB -0.671 62.501 63.200 -0.048 0.000 0.800 222 S HN 0.260 nan 8.310 nan 0.000 0.484 223 T N 2.044 116.603 114.554 0.009 0.000 2.746 223 T HA 0.001 4.351 4.350 -0.000 0.000 0.267 223 T C 1.278 175.990 174.700 0.021 0.000 1.039 223 T CA 1.440 63.522 62.100 -0.029 0.000 1.142 223 T CB -0.562 68.290 68.868 -0.027 0.000 0.866 223 T HN 0.502 nan 8.240 nan 0.000 0.444 224 F N 1.512 121.446 119.950 -0.026 0.000 2.075 224 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 224 F C 2.455 178.191 175.800 -0.107 0.000 1.113 224 F CA 0.775 58.746 58.000 -0.048 0.000 1.218 224 F CB -0.913 38.097 39.000 0.018 0.000 0.984 224 F HN 0.150 nan 8.300 nan 0.000 0.472 225 C N 1.091 120.272 119.300 -0.199 0.000 2.398 225 C HA -0.143 4.317 4.460 -0.000 0.000 0.276 225 C C 3.102 178.005 174.990 -0.145 0.000 1.222 225 C CA 1.365 60.215 59.018 -0.279 0.000 1.746 225 C CB -1.980 25.736 27.740 -0.040 0.000 2.039 225 C HN 0.762 nan 8.230 nan 0.000 0.470 226 G N 0.537 109.299 108.800 -0.063 0.000 2.434 226 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.214 226 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.214 226 G C 1.373 176.278 174.900 0.007 0.000 1.202 226 G CA 0.807 45.920 45.100 0.021 0.000 0.788 226 G HN 0.357 nan 8.290 nan 0.000 0.539 227 I N 2.096 122.639 120.570 -0.045 0.000 2.163 227 I HA -0.155 4.015 4.170 -0.000 0.000 0.243 227 I C 3.306 179.367 176.117 -0.092 0.000 1.085 227 I CA 1.291 62.577 61.300 -0.023 0.000 1.347 227 I CB -1.439 36.536 38.000 -0.042 0.000 1.044 227 I HN 0.263 nan 8.210 nan 0.000 0.408 228 A N 0.251 122.888 122.820 -0.306 0.000 1.940 228 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 228 A C 2.609 180.192 177.584 -0.001 0.000 1.176 228 A CA 2.179 54.048 52.037 -0.280 0.000 0.631 228 A CB -0.761 17.733 19.000 -0.843 0.000 0.814 228 A HN 0.430 nan 8.150 nan 0.000 0.446 229 S N -0.240 115.497 115.700 0.061 0.000 2.356 229 S HA -0.084 4.386 4.470 -0.000 0.000 0.223 229 S C 1.843 176.503 174.600 0.101 0.000 1.032 229 S CA 1.413 59.702 58.200 0.148 0.000 1.005 229 S CB -0.449 62.851 63.200 0.166 0.000 0.867 229 S HN 0.524 nan 8.310 nan 0.000 0.449 230 L N 0.701 121.957 121.223 0.054 0.000 2.042 230 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 230 L C 2.611 179.492 176.870 0.017 0.000 1.076 230 L CA 0.969 55.819 54.840 0.016 0.000 0.749 230 L CB -0.782 41.291 42.059 0.023 0.000 0.893 230 L HN 0.426 nan 8.230 nan 0.000 0.432 231 C N -0.549 118.774 119.300 0.039 0.000 2.429 231 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 231 C C 2.655 177.695 174.990 0.083 0.000 1.262 231 C CA 0.202 59.252 59.018 0.052 0.000 1.733 231 C CB -0.772 26.998 27.740 0.050 0.000 2.010 231 C HN 0.401 nan 8.230 nan 0.000 0.483 232 L N 0.305 121.589 121.223 0.101 0.000 2.131 232 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 232 L C 2.302 179.367 176.870 0.325 0.000 1.092 232 L CA 1.806 56.753 54.840 0.179 0.000 0.759 232 L CB -0.695 41.472 42.059 0.180 0.000 0.903 232 L HN 0.387 nan 8.230 nan 0.000 0.435 233 M N -1.674 117.937 119.600 0.018 0.000 2.541 233 M HA 0.228 4.708 4.480 -0.000 0.000 0.252 233 M C 1.215 177.374 176.300 -0.235 0.000 1.125 233 M CA 0.681 55.717 55.300 -0.440 0.000 1.091 233 M CB -0.137 32.150 32.600 -0.521 0.000 1.420 233 M HN 0.296 nan 8.290 nan 0.000 0.486 234 G N 1.930 110.700 108.800 -0.050 0.000 2.272 234 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.280 234 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.280 234 G C 0.289 175.155 174.900 -0.058 0.000 1.067 234 G CA 0.053 45.143 45.100 -0.017 0.000 0.902 234 G HN 0.396 nan 8.290 nan 0.000 0.500 235 K N -0.472 119.888 120.400 -0.067 0.000 2.564 235 K HA 0.308 4.628 4.320 -0.000 0.000 0.201 235 K C 1.991 178.559 176.600 -0.053 0.000 1.086 235 K CA -0.440 55.800 56.287 -0.078 0.000 1.062 235 K CB 0.084 32.509 32.500 -0.125 0.000 0.849 235 K HN 0.422 nan 8.250 nan 0.000 0.529 236 L N 1.431 122.651 121.223 -0.005 0.000 1.956 236 L HA -0.224 4.116 4.340 -0.000 0.000 0.216 236 L C 1.775 178.682 176.870 0.062 0.000 1.073 236 L CA 1.889 56.759 54.840 0.050 0.000 0.762 236 L CB 0.061 42.168 42.059 0.080 0.000 0.889 236 L HN 0.269 nan 8.230 nan 0.000 0.433 237 E N -0.483 119.746 120.200 0.049 0.000 2.160 237 E HA -0.303 4.047 4.350 -0.000 0.000 0.195 237 E C 1.869 178.482 176.600 0.021 0.000 0.991 237 E CA 1.358 57.788 56.400 0.050 0.000 0.810 237 E CB -0.143 29.579 29.700 0.037 0.000 0.742 237 E HN 0.623 nan 8.360 nan 0.000 0.466 238 E N 0.846 121.036 120.200 -0.017 0.000 2.158 238 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 238 E C 1.974 178.522 176.600 -0.086 0.000 0.982 238 E CA 0.532 56.906 56.400 -0.044 0.000 0.823 238 E CB 0.403 30.069 29.700 -0.057 0.000 0.766 238 E HN 0.024 nan 8.360 nan 0.000 0.468 239 V N 0.280 120.104 119.914 -0.151 0.000 2.599 239 V HA 0.043 4.163 4.120 -0.000 0.000 0.245 239 V C 0.645 176.496 176.094 -0.405 0.000 1.046 239 V CA 0.873 62.972 62.300 -0.335 0.000 1.065 239 V CB -0.111 31.395 31.823 -0.528 0.000 0.703 239 V HN 0.096 nan 8.190 nan 0.000 0.464 240 F N 0.561 120.502 119.950 -0.014 0.000 2.469 240 F HA 0.489 5.016 4.527 -0.000 0.000 0.332 240 F C 0.882 176.678 175.800 -0.005 0.000 1.103 240 F CA -0.760 57.232 58.000 -0.012 0.000 0.979 240 F CB 1.624 40.615 39.000 -0.014 0.000 1.137 240 F HN -0.019 nan 8.300 nan 0.000 0.463 241 S N 1.134 116.960 115.700 0.211 0.000 2.596 241 S HA 0.039 4.509 4.470 -0.000 0.000 0.260 241 S C 1.107 175.766 174.600 0.098 0.000 1.336 241 S CA -0.391 57.876 58.200 0.113 0.000 0.993 241 S CB 1.142 64.392 63.200 0.083 0.000 0.923 241 S HN 0.879 nan 8.310 nan 0.000 0.567 242 E N 0.488 120.726 120.200 0.064 0.000 2.110 242 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 242 E C 2.076 178.698 176.600 0.037 0.000 0.988 242 E CA 1.227 57.657 56.400 0.050 0.000 0.804 242 E CB -0.168 29.555 29.700 0.039 0.000 0.745 242 E HN 0.562 nan 8.360 nan 0.000 0.458 243 K N 0.520 120.940 120.400 0.034 0.000 2.026 243 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 243 K C 1.877 178.483 176.600 0.010 0.000 1.048 243 K CA 1.839 58.140 56.287 0.022 0.000 0.929 243 K CB -0.338 32.176 32.500 0.024 0.000 0.713 243 K HN 0.375 nan 8.250 nan 0.000 0.439 244 E N 0.057 120.269 120.200 0.019 0.000 2.051 244 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 244 E C 2.208 178.741 176.600 -0.112 0.000 0.991 244 E CA 1.715 58.095 56.400 -0.032 0.000 0.799 244 E CB -0.214 29.519 29.700 0.056 0.000 0.748 244 E HN 0.313 nan 8.360 nan 0.000 0.449 245 L N 1.307 122.500 121.223 -0.049 0.000 2.127 245 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 245 L C 2.057 178.908 176.870 -0.032 0.000 1.089 245 L CA 0.660 55.465 54.840 -0.059 0.000 0.757 245 L CB -0.427 41.648 42.059 0.027 0.000 0.899 245 L HN 0.180 nan 8.230 nan 0.000 0.434 246 N N 0.234 118.929 118.700 -0.007 0.000 2.142 246 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 246 N C 1.917 177.430 175.510 0.005 0.000 1.023 246 N CA 1.167 54.222 53.050 0.009 0.000 0.852 246 N CB -0.194 38.300 38.487 0.012 0.000 0.998 246 N HN 0.355 nan 8.380 nan 0.000 0.424 247 R N 0.624 121.114 120.500 -0.016 0.000 2.081 247 R HA 0.057 4.397 4.340 -0.000 0.000 0.235 247 R C 2.328 178.630 176.300 0.004 0.000 1.131 247 R CA 0.826 56.922 56.100 -0.008 0.000 0.960 247 R CB -0.327 29.952 30.300 -0.034 0.000 0.856 247 R HN 0.229 nan 8.270 nan 0.000 0.436 248 I N 1.156 121.682 120.570 -0.073 0.000 2.179 248 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 248 I C 2.192 178.353 176.117 0.073 0.000 1.088 248 I CA 1.490 62.748 61.300 -0.070 0.000 1.357 248 I CB -0.277 37.580 38.000 -0.238 0.000 1.051 248 I HN 0.143 nan 8.210 nan 0.000 0.409 249 K N 0.377 120.808 120.400 0.052 0.000 2.032 249 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 249 K C 2.256 178.926 176.600 0.116 0.000 1.048 249 K CA 1.617 57.961 56.287 0.095 0.000 0.927 249 K CB -0.281 32.267 32.500 0.080 0.000 0.712 249 K HN 0.074 nan 8.250 nan 0.000 0.441 250 R N 0.624 121.180 120.500 0.094 0.000 2.083 250 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 250 R C 1.870 178.231 176.300 0.102 0.000 1.137 250 R CA 1.826 57.973 56.100 0.079 0.000 0.951 250 R CB -0.853 29.483 30.300 0.061 0.000 0.851 250 R HN 0.416 nan 8.270 nan 0.000 0.434 251 W N -0.222 121.064 121.300 -0.023 0.000 2.358 251 W HA -0.217 4.443 4.660 -0.000 0.000 0.303 251 W C 1.965 178.491 176.519 0.012 0.000 1.208 251 W CA 1.663 58.993 57.345 -0.026 0.000 1.274 251 W CB -0.444 28.976 29.460 -0.068 0.000 1.138 251 W HN 0.173 nan 8.180 nan 0.000 0.515 252 C N -0.405 119.070 119.300 0.291 0.000 2.462 252 C HA -0.176 4.284 4.460 -0.000 0.000 0.278 252 C C 2.582 177.613 174.990 0.068 0.000 1.253 252 C CA 0.959 60.094 59.018 0.197 0.000 1.713 252 C CB -1.572 26.327 27.740 0.265 0.000 2.049 252 C HN 0.422 nan 8.230 nan 0.000 0.477 253 I N 0.757 121.385 120.570 0.097 0.000 2.530 253 I HA -0.176 3.994 4.170 -0.000 0.000 0.257 253 I C 2.090 178.198 176.117 -0.015 0.000 1.179 253 I CA 1.587 62.944 61.300 0.094 0.000 1.440 253 I CB -0.191 37.863 38.000 0.091 0.000 1.087 253 I HN 0.236 nan 8.210 nan 0.000 0.440 254 M N -0.470 119.066 119.600 -0.107 0.000 2.619 254 M HA 0.008 4.488 4.480 -0.000 0.000 0.251 254 M C 1.630 177.781 176.300 -0.247 0.000 1.106 254 M CA 0.767 55.957 55.300 -0.184 0.000 1.086 254 M CB -0.870 31.599 32.600 -0.219 0.000 1.465 254 M HN 0.158 nan 8.290 nan 0.000 0.506 255 R N 0.085 120.451 120.500 -0.224 0.000 2.276 255 R HA 0.092 4.432 4.340 -0.000 0.000 0.203 255 R C 0.796 176.838 176.300 -0.431 0.000 1.017 255 R CA 0.176 56.150 56.100 -0.209 0.000 1.010 255 R CB -0.398 29.904 30.300 0.004 0.000 0.900 255 R HN 0.515 nan 8.270 nan 0.000 0.469 256 Q N 1.154 120.683 119.800 -0.451 0.000 2.295 256 Q HA 0.014 4.354 4.340 -0.000 0.000 0.259 256 Q C 0.211 175.859 176.000 -0.588 0.000 0.976 256 Q CA 0.032 55.331 55.803 -0.840 0.000 0.923 256 Q CB 0.948 29.191 28.738 -0.825 0.000 1.185 256 Q HN 0.053 nan 8.270 nan 0.000 0.410 257 Q N 2.225 121.666 119.800 -0.598 0.000 2.442 257 Q HA 0.055 4.394 4.340 -0.000 0.000 0.228 257 Q C 0.396 176.206 176.000 -0.315 0.000 0.902 257 Q CA 1.333 56.885 55.803 -0.419 0.000 0.933 257 Q CB 0.570 29.055 28.738 -0.422 0.000 1.071 257 Q HN 0.813 nan 8.270 nan 0.000 0.562 258 N N -1.387 117.101 118.700 -0.354 0.000 2.529 258 N HA 0.030 4.770 4.740 -0.000 0.000 0.328 258 N C 0.767 176.130 175.510 -0.245 0.000 0.606 258 N CA 0.492 53.414 53.050 -0.212 0.000 1.182 258 N CB -0.259 38.164 38.487 -0.107 0.000 1.946 258 N HN 0.091 nan 8.380 nan 0.000 1.584 259 G N -1.035 107.551 108.800 -0.357 0.000 2.641 259 G HA2 0.581 4.541 3.960 -0.000 0.000 0.239 259 G HA3 0.581 4.541 3.960 -0.000 0.000 0.239 259 G C -1.462 173.203 174.900 -0.392 0.000 1.402 259 G CA -0.335 44.595 45.100 -0.283 0.000 1.046 259 G HN 0.122 nan 8.290 nan 0.000 0.565 260 Y N -0.603 119.615 120.300 -0.137 0.000 2.462 260 Y HA 0.441 4.991 4.550 -0.000 0.000 0.346 260 Y C 0.546 176.445 175.900 -0.002 0.000 0.976 260 Y CA -0.861 57.191 58.100 -0.080 0.000 1.044 260 Y CB 1.807 40.306 38.460 0.064 0.000 1.230 260 Y HN 0.723 nan 8.280 nan 0.000 0.455 261 H N -1.359 117.689 119.070 -0.037 0.000 2.595 261 H HA 0.617 5.173 4.556 -0.000 0.000 0.346 261 H C 0.448 175.452 175.328 -0.540 0.000 1.181 261 H CA -0.890 55.026 56.048 -0.221 0.000 1.242 261 H CB 2.030 31.672 29.762 -0.199 0.000 1.652 261 H HN 0.827 nan 8.280 nan 0.000 0.548 262 G N 0.344 108.585 108.800 -0.931 0.000 2.683 262 G HA2 0.107 4.067 3.960 -0.000 0.000 0.213 262 G HA3 0.107 4.067 3.960 -0.000 0.000 0.213 262 G C 0.406 174.877 174.900 -0.715 0.000 1.142 262 G CA -0.212 44.139 45.100 -1.247 0.000 0.793 262 G HN 0.553 nan 8.290 nan 0.000 0.534 263 R N -0.728 119.348 120.500 -0.706 0.000 2.680 263 R HA 0.329 4.669 4.340 -0.000 0.000 0.269 263 R C -3.108 172.663 176.300 -0.883 0.000 1.026 263 R CA -1.851 53.944 56.100 -0.508 0.000 0.889 263 R CB 1.943 32.109 30.300 -0.225 0.000 1.241 263 R HN -0.141 nan 8.270 nan 0.000 0.463 264 P HA -0.051 nan 4.420 nan 0.000 0.265 264 P C -0.567 176.573 177.300 -0.267 0.000 1.187 264 P CA 0.331 63.208 63.100 -0.372 0.000 0.766 264 P CB 0.346 31.965 31.700 -0.136 0.000 0.820 265 N N -0.777 117.857 118.700 -0.110 0.000 2.714 265 N HA -0.177 4.563 4.740 -0.000 0.000 0.250 265 N C -0.368 175.107 175.510 -0.059 0.000 1.117 265 N CA 1.319 54.344 53.050 -0.043 0.000 0.719 265 N CB -0.778 37.690 38.487 -0.031 0.000 1.081 265 N HN 0.486 nan 8.380 nan 0.000 0.557 266 K N 0.495 120.823 120.400 -0.120 0.000 2.259 266 K HA 0.468 4.788 4.320 -0.000 0.000 0.249 266 K C -2.203 174.440 176.600 0.072 0.000 0.942 266 K CA -1.496 54.753 56.287 -0.063 0.000 0.816 266 K CB 2.058 34.459 32.500 -0.165 0.000 1.155 266 K HN -0.091 nan 8.250 nan 0.000 0.428 267 P HA -0.004 nan 4.420 nan 0.000 0.269 267 P C 0.199 177.599 177.300 0.167 0.000 1.215 267 P CA -0.400 62.740 63.100 0.067 0.000 0.780 267 P CB 0.460 32.142 31.700 -0.029 0.000 0.898 268 V N -1.131 118.817 119.914 0.057 0.000 3.096 268 V HA 0.375 4.495 4.120 -0.000 0.000 0.306 268 V C 0.096 176.391 176.094 0.334 0.000 1.088 268 V CA 0.004 62.322 62.300 0.030 0.000 1.129 268 V CB 0.473 32.049 31.823 -0.411 0.000 1.014 268 V HN 0.619 nan 8.190 nan 0.000 0.486 269 D N 1.383 122.024 120.400 0.403 0.000 2.970 269 D HA 0.302 4.942 4.640 -0.000 0.000 0.230 269 D C 0.795 177.424 176.300 0.548 0.000 1.276 269 D CA -0.058 54.278 54.000 0.560 0.000 0.910 269 D CB 2.284 43.470 40.800 0.642 0.000 1.590 269 D HN 0.648 nan 8.370 nan 0.000 0.551 270 T N 1.901 116.803 114.554 0.580 0.000 2.649 270 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 270 T C 2.030 176.872 174.700 0.238 0.000 1.036 270 T CA 2.359 64.737 62.100 0.463 0.000 1.157 270 T CB -0.617 68.451 68.868 0.333 0.000 0.861 270 T HN 0.786 nan 8.240 nan 0.000 0.445 271 C N 0.325 119.742 119.300 0.194 0.000 2.409 271 C HA -0.064 4.396 4.460 -0.000 0.000 0.284 271 C C 2.196 176.918 174.990 -0.447 0.000 1.354 271 C CA -0.148 58.730 59.018 -0.232 0.000 1.787 271 C CB -2.141 25.361 27.740 -0.398 0.000 1.900 271 C HN 0.513 nan 8.230 nan 0.000 0.520 272 Y N 1.801 122.186 120.300 0.141 0.000 2.571 272 Y HA 0.022 4.572 4.550 -0.000 0.000 0.294 272 Y C 2.797 178.645 175.900 -0.086 0.000 1.141 272 Y CA 1.312 59.499 58.100 0.145 0.000 1.308 272 Y CB -0.523 38.075 38.460 0.231 0.000 1.002 272 Y HN 0.336 nan 8.280 nan 0.000 0.551 273 S N -0.475 115.224 115.700 -0.001 0.000 2.474 273 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 273 S C 1.586 175.974 174.600 -0.353 0.000 0.997 273 S CA 0.998 59.104 58.200 -0.156 0.000 0.949 273 S CB -0.323 62.892 63.200 0.026 0.000 0.766 273 S HN 0.551 nan 8.310 nan 0.000 0.517 274 F N 0.074 119.719 119.950 -0.508 0.000 2.298 274 F HA 0.218 4.745 4.527 -0.000 0.000 0.282 274 F C 1.566 177.001 175.800 -0.608 0.000 1.045 274 F CA -0.019 57.603 58.000 -0.630 0.000 1.280 274 F CB -0.744 37.800 39.000 -0.761 0.000 1.114 274 F HN 0.153 nan 8.300 nan 0.000 0.546 275 W N 0.621 121.481 121.300 -0.733 0.000 2.301 275 W HA -0.270 4.389 4.660 -0.000 0.000 0.325 275 W C 2.334 178.609 176.519 -0.407 0.000 1.250 275 W CA 1.686 58.599 57.345 -0.719 0.000 1.261 275 W CB -0.960 28.247 29.460 -0.422 0.000 1.157 275 W HN -0.134 nan 8.180 nan 0.000 0.473 276 V N 0.201 120.103 119.914 -0.020 0.000 2.346 276 V HA -0.092 4.028 4.120 -0.000 0.000 0.244 276 V C 2.392 178.309 176.094 -0.295 0.000 1.037 276 V CA 1.909 64.176 62.300 -0.055 0.000 1.029 276 V CB -1.610 30.205 31.823 -0.014 0.000 0.663 276 V HN 0.388 nan 8.190 nan 0.000 0.454 277 G N 0.181 108.616 108.800 -0.608 0.000 2.476 277 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 277 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 277 G C 1.747 176.215 174.900 -0.721 0.000 1.164 277 G CA 1.243 45.896 45.100 -0.745 0.000 0.768 277 G HN 0.606 nan 8.290 nan 0.000 0.560 278 A N 0.021 122.407 122.820 -0.723 0.000 1.972 278 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 278 A C 2.532 180.002 177.584 -0.190 0.000 1.169 278 A CA 2.383 54.092 52.037 -0.548 0.000 0.635 278 A CB -0.760 17.672 19.000 -0.948 0.000 0.810 278 A HN 0.319 nan 8.150 nan 0.000 0.446 279 T N 0.455 114.961 114.554 -0.080 0.000 2.737 279 T HA -0.059 4.291 4.350 -0.000 0.000 0.265 279 T C 1.810 176.524 174.700 0.023 0.000 1.038 279 T CA 1.378 63.496 62.100 0.031 0.000 1.144 279 T CB -0.369 68.562 68.868 0.105 0.000 0.866 279 T HN 0.359 nan 8.240 nan 0.000 0.434 280 L N 0.673 121.911 121.223 0.025 0.000 2.083 280 L HA -0.120 4.219 4.340 -0.000 0.000 0.209 280 L C 2.634 179.579 176.870 0.125 0.000 1.083 280 L CA 1.176 56.093 54.840 0.129 0.000 0.752 280 L CB -0.400 41.824 42.059 0.275 0.000 0.899 280 L HN 0.173 nan 8.230 nan 0.000 0.433 281 K N 0.848 121.254 120.400 0.009 0.000 2.025 281 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 281 K C 1.940 178.551 176.600 0.018 0.000 1.049 281 K CA 1.544 57.838 56.287 0.012 0.000 0.933 281 K CB -0.402 32.004 32.500 -0.158 0.000 0.714 281 K HN 0.165 nan 8.250 nan 0.000 0.438 282 L N 0.366 121.589 121.223 -0.000 0.000 2.131 282 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 282 L C 1.774 178.667 176.870 0.037 0.000 1.092 282 L CA 0.838 55.687 54.840 0.014 0.000 0.759 282 L CB -0.270 41.794 42.059 0.009 0.000 0.903 282 L HN 0.173 nan 8.230 nan 0.000 0.435 283 L N -0.459 120.797 121.223 0.054 0.000 2.627 283 L HA 0.021 4.361 4.340 -0.000 0.000 0.232 283 L C 0.622 177.544 176.870 0.086 0.000 1.150 283 L CA 0.060 54.943 54.840 0.071 0.000 0.917 283 L CB -0.281 41.825 42.059 0.079 0.000 1.104 283 L HN 0.202 nan 8.230 nan 0.000 0.445 284 K N 0.584 121.029 120.400 0.076 0.000 3.069 284 K HA -0.206 4.114 4.320 -0.000 0.000 0.267 284 K C 0.668 177.310 176.600 0.071 0.000 1.082 284 K CA 1.038 57.365 56.287 0.066 0.000 0.782 284 K CB -1.430 31.106 32.500 0.060 0.000 1.230 284 K HN 0.625 nan 8.250 nan 0.000 0.488 285 I N -4.655 115.983 120.570 0.114 0.000 4.160 285 I HA 0.167 4.337 4.170 -0.000 0.000 0.325 285 I C 1.224 177.417 176.117 0.126 0.000 1.455 285 I CA -0.656 60.726 61.300 0.138 0.000 1.142 285 I CB 0.093 38.278 38.000 0.308 0.000 1.262 285 I HN -0.015 nan 8.210 nan 0.000 0.483 286 F N 3.482 123.438 119.950 0.010 0.000 2.269 286 F HA -0.183 4.344 4.527 -0.000 0.000 0.301 286 F C 2.550 178.430 175.800 0.134 0.000 1.082 286 F CA 2.366 60.409 58.000 0.072 0.000 1.360 286 F CB -0.108 38.910 39.000 0.029 0.000 1.041 286 F HN 0.392 nan 8.300 nan 0.000 0.512 287 Q N -1.243 118.477 119.800 -0.134 0.000 2.297 287 Q HA -0.252 4.088 4.340 -0.000 0.000 0.208 287 Q C 1.171 176.908 176.000 -0.438 0.000 0.981 287 Q CA 1.958 57.556 55.803 -0.343 0.000 0.876 287 Q CB -1.087 27.346 28.738 -0.508 0.000 0.921 287 Q HN 0.619 nan 8.270 nan 0.000 0.446 288 Y N 2.142 122.399 120.300 -0.072 0.000 2.466 288 Y HA 0.123 4.673 4.550 -0.000 0.000 0.272 288 Y C 1.174 177.026 175.900 -0.081 0.000 1.169 288 Y CA -0.108 57.943 58.100 -0.081 0.000 1.285 288 Y CB 0.459 38.899 38.460 -0.033 0.000 1.078 288 Y HN 0.176 nan 8.280 nan 0.000 0.523 289 T N -1.665 112.889 114.554 0.001 0.000 2.788 289 T HA 0.046 4.396 4.350 -0.000 0.000 0.280 289 T C 0.088 174.810 174.700 0.037 0.000 0.984 289 T CA -0.965 61.144 62.100 0.016 0.000 0.972 289 T CB 1.110 69.960 68.868 -0.030 0.000 1.039 289 T HN 0.124 nan 8.240 nan 0.000 0.530 290 N N 0.458 119.190 118.700 0.055 0.000 2.420 290 N HA 0.144 4.884 4.740 -0.000 0.000 0.249 290 N C 0.276 175.913 175.510 0.213 0.000 1.033 290 N CA -0.526 52.568 53.050 0.073 0.000 0.944 290 N CB 0.018 38.509 38.487 0.006 0.000 1.113 290 N HN 0.715 nan 8.380 nan 0.000 0.502 291 F N 1.597 121.489 119.950 -0.097 0.000 2.113 291 F HA -0.162 4.365 4.527 -0.000 0.000 0.297 291 F C 2.226 178.028 175.800 0.003 0.000 1.103 291 F CA 0.585 58.553 58.000 -0.053 0.000 1.248 291 F CB 0.214 39.177 39.000 -0.061 0.000 0.999 291 F HN 0.493 nan 8.300 nan 0.000 0.475 292 E N 1.411 121.734 120.200 0.204 0.000 2.049 292 E HA -0.229 4.121 4.350 -0.000 0.000 0.198 292 E C 1.854 178.511 176.600 0.095 0.000 1.007 292 E CA 1.818 58.291 56.400 0.121 0.000 0.809 292 E CB -0.248 29.500 29.700 0.079 0.000 0.749 292 E HN 0.240 nan 8.360 nan 0.000 0.450 293 K N -0.002 120.442 120.400 0.074 0.000 2.097 293 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 293 K C 2.111 178.768 176.600 0.095 0.000 1.049 293 K CA 1.259 57.582 56.287 0.060 0.000 0.933 293 K CB -0.320 32.184 32.500 0.007 0.000 0.717 293 K HN 0.120 nan 8.250 nan 0.000 0.442 294 N N 1.983 120.742 118.700 0.099 0.000 2.080 294 N HA -0.189 4.551 4.740 -0.000 0.000 0.189 294 N C 1.814 177.424 175.510 0.167 0.000 1.036 294 N CA 1.410 54.557 53.050 0.161 0.000 0.846 294 N CB -0.115 38.507 38.487 0.224 0.000 1.015 294 N HN 0.112 nan 8.380 nan 0.000 0.423 295 R N 0.441 121.002 120.500 0.102 0.000 2.091 295 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 295 R C 2.128 178.483 176.300 0.091 0.000 1.136 295 R CA 1.846 57.985 56.100 0.064 0.000 0.959 295 R CB -0.595 29.733 30.300 0.047 0.000 0.856 295 R HN 0.486 nan 8.270 nan 0.000 0.437 296 N N -0.997 117.766 118.700 0.105 0.000 2.069 296 N HA -0.276 4.464 4.740 -0.000 0.000 0.191 296 N C 1.891 177.464 175.510 0.105 0.000 1.031 296 N CA 1.413 54.522 53.050 0.099 0.000 0.852 296 N CB -0.237 38.305 38.487 0.092 0.000 1.018 296 N HN 0.329 nan 8.380 nan 0.000 0.423 297 Y N 1.615 121.956 120.300 0.069 0.000 2.145 297 Y HA -0.106 4.444 4.550 -0.000 0.000 0.286 297 Y C 2.103 178.076 175.900 0.122 0.000 1.145 297 Y CA 1.493 59.646 58.100 0.088 0.000 1.148 297 Y CB -0.361 38.146 38.460 0.078 0.000 0.981 297 Y HN 0.100 nan 8.280 nan 0.000 0.507 298 I N -0.084 120.526 120.570 0.067 0.000 2.151 298 I HA -0.379 3.790 4.170 -0.000 0.000 0.243 298 I C 2.357 178.522 176.117 0.080 0.000 1.080 298 I CA 1.646 62.946 61.300 -0.000 0.000 1.339 298 I CB -0.589 37.385 38.000 -0.043 0.000 1.039 298 I HN 0.285 nan 8.210 nan 0.000 0.409 299 L N 0.496 121.795 121.223 0.127 0.000 2.141 299 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 299 L C 2.746 179.673 176.870 0.095 0.000 1.094 299 L CA 1.524 56.502 54.840 0.229 0.000 0.763 299 L CB -0.639 41.526 42.059 0.177 0.000 0.908 299 L HN 0.391 nan 8.230 nan 0.000 0.437 300 S N -1.277 114.402 115.700 -0.036 0.000 2.500 300 S HA -0.139 4.331 4.470 -0.000 0.000 0.239 300 S C 1.652 176.195 174.600 -0.096 0.000 0.989 300 S CA 1.284 59.434 58.200 -0.082 0.000 0.951 300 S CB -0.697 62.424 63.200 -0.131 0.000 0.759 300 S HN 0.578 nan 8.310 nan 0.000 0.523 301 T N -1.903 112.603 114.554 -0.079 0.000 3.092 301 T HA 0.257 4.607 4.350 -0.000 0.000 0.258 301 T C 0.294 175.017 174.700 0.038 0.000 1.031 301 T CA -0.533 61.564 62.100 -0.006 0.000 0.925 301 T CB -0.199 68.669 68.868 0.001 0.000 1.036 301 T HN 0.500 nan 8.240 nan 0.000 0.544 302 Q N 1.744 121.520 119.800 -0.040 0.000 2.304 302 Q HA 0.099 4.439 4.340 -0.000 0.000 0.260 302 Q C -0.853 174.978 176.000 -0.282 0.000 0.965 302 Q CA -0.351 55.195 55.803 -0.428 0.000 0.898 302 Q CB 0.570 29.096 28.738 -0.353 0.000 1.196 302 Q HN 0.258 nan 8.270 nan 0.000 0.402 303 D N 4.158 124.358 120.400 -0.333 0.000 2.411 303 D HA 0.077 4.717 4.640 -0.000 0.000 0.225 303 D C 0.367 176.531 176.300 -0.227 0.000 1.156 303 D CA -0.034 53.847 54.000 -0.198 0.000 0.874 303 D CB 0.564 41.276 40.800 -0.146 0.000 1.034 303 D HN 0.618 nan 8.370 nan 0.000 0.502 304 R N 2.473 122.866 120.500 -0.178 0.000 2.293 304 R HA -0.066 4.274 4.340 -0.000 0.000 0.219 304 R C 1.582 177.786 176.300 -0.160 0.000 1.091 304 R CA 0.235 56.225 56.100 -0.183 0.000 1.004 304 R CB 0.394 30.620 30.300 -0.124 0.000 0.865 304 R HN 0.452 nan 8.270 nan 0.000 0.469 305 L N 0.257 121.406 121.223 -0.123 0.000 2.187 305 L HA -0.005 4.335 4.340 -0.000 0.000 0.197 305 L C 2.110 178.924 176.870 -0.093 0.000 1.090 305 L CA 1.436 56.219 54.840 -0.094 0.000 0.781 305 L CB -0.532 41.491 42.059 -0.060 0.000 0.956 305 L HN 0.090 nan 8.230 nan 0.000 0.463 306 V N -1.170 118.704 119.914 -0.067 0.000 3.354 306 V HA 0.436 4.556 4.120 -0.000 0.000 0.258 306 V C 0.878 176.991 176.094 0.032 0.000 1.159 306 V CA 0.710 63.005 62.300 -0.008 0.000 1.125 306 V CB -0.250 31.603 31.823 0.049 0.000 0.774 306 V HN 0.652 nan 8.190 nan 0.000 0.464 307 G N -0.940 107.780 108.800 -0.133 0.000 2.655 307 G HA2 0.412 4.372 3.960 -0.000 0.000 0.680 307 G HA3 0.412 4.372 3.960 -0.000 0.000 0.680 307 G C 0.525 175.115 174.900 -0.518 0.000 1.302 307 G CA -0.302 44.624 45.100 -0.291 0.000 0.872 307 G HN 2.414 nan 8.290 nan 0.000 0.540 308 G N -1.936 106.505 108.800 -0.597 0.000 2.782 308 G HA2 0.363 4.323 3.960 -0.000 0.000 0.228 308 G HA3 0.363 4.323 3.960 -0.000 0.000 0.228 308 G C -0.401 174.033 174.900 -0.776 0.000 1.372 308 G CA 0.350 44.779 45.100 -1.118 0.000 0.862 308 G HN 1.835 nan 8.290 nan 0.000 0.547 309 F N -0.102 119.617 119.950 -0.386 0.000 2.593 309 F HA 0.833 5.360 4.527 -0.000 0.000 0.320 309 F C 0.809 176.563 175.800 -0.076 0.000 1.060 309 F CA 0.005 57.907 58.000 -0.164 0.000 0.940 309 F CB 2.073 40.998 39.000 -0.124 0.000 1.268 309 F HN 1.010 nan 8.300 nan 0.000 0.475 310 A N 1.041 123.934 122.820 0.123 0.000 2.309 310 A HA 0.547 4.867 4.320 -0.000 0.000 0.317 310 A C 0.808 178.293 177.584 -0.165 0.000 1.134 310 A CA -0.589 51.429 52.037 -0.032 0.000 0.866 310 A CB 1.329 20.321 19.000 -0.013 0.000 1.329 310 A HN 0.896 nan 8.150 nan 0.000 0.477 311 K N -0.918 119.123 120.400 -0.599 0.000 2.155 311 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 311 K C -0.459 176.095 176.600 -0.076 0.000 1.052 311 K CA 0.698 56.639 56.287 -0.577 0.000 0.948 311 K CB 0.020 31.909 32.500 -1.017 0.000 0.728 311 K HN 0.568 nan 8.250 nan 0.000 0.448 312 W N 1.650 122.979 121.300 0.049 0.000 2.882 312 W HA 0.411 5.071 4.660 -0.000 0.000 0.345 312 W C -2.609 173.923 176.519 0.022 0.000 1.125 312 W CA -3.182 54.232 57.345 0.116 0.000 1.167 312 W CB 0.328 29.852 29.460 0.108 0.000 1.431 312 W HN -0.188 nan 8.180 nan 0.000 0.543 313 P HA 0.138 nan 4.420 nan 0.000 0.272 313 P C 0.071 177.442 177.300 0.118 0.000 1.223 313 P CA 0.867 64.023 63.100 0.094 0.000 0.784 313 P CB 0.232 31.955 31.700 0.038 0.000 0.923 314 D N -1.620 118.824 120.400 0.073 0.000 2.812 314 D HA -0.066 4.573 4.640 -0.000 0.000 0.237 314 D C -0.037 176.314 176.300 0.086 0.000 1.162 314 D CA 1.136 55.178 54.000 0.070 0.000 0.740 314 D CB -1.998 38.835 40.800 0.055 0.000 1.000 314 D HN 0.595 nan 8.370 nan 0.000 0.416 315 S N -1.258 114.495 115.700 0.089 0.000 2.550 315 S HA 0.564 5.034 4.470 -0.000 0.000 0.270 315 S C -0.664 174.001 174.600 0.109 0.000 1.145 315 S CA -0.447 57.784 58.200 0.051 0.000 0.852 315 S CB 1.217 64.482 63.200 0.108 0.000 1.119 315 S HN 0.610 nan 8.310 nan 0.000 0.465 316 H N 2.981 122.082 119.070 0.051 0.000 2.803 316 H HA 0.282 4.838 4.556 -0.000 0.000 0.330 316 H C -1.883 173.482 175.328 0.062 0.000 1.057 316 H CA -1.340 54.747 56.048 0.064 0.000 1.458 316 H CB 0.540 30.356 29.762 0.091 0.000 1.470 316 H HN 0.433 nan 8.280 nan 0.000 0.560 317 P HA 0.072 nan 4.420 nan 0.000 0.276 317 P C -0.968 176.505 177.300 0.289 0.000 1.252 317 P CA -0.374 62.806 63.100 0.133 0.000 0.802 317 P CB 1.422 33.096 31.700 -0.044 0.000 1.035 318 D N -1.879 118.708 120.400 0.313 0.000 2.615 318 D HA 0.433 5.073 4.640 -0.000 0.000 0.267 318 D C 0.795 177.373 176.300 0.463 0.000 1.236 318 D CA -0.922 53.359 54.000 0.469 0.000 0.839 318 D CB 0.209 41.261 40.800 0.420 0.000 1.380 318 D HN 0.185 nan 8.370 nan 0.000 0.433 319 A N 0.160 123.289 122.820 0.516 0.000 1.908 319 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 319 A C 2.016 179.644 177.584 0.073 0.000 1.181 319 A CA 1.733 54.071 52.037 0.502 0.000 0.627 319 A CB -1.023 18.280 19.000 0.504 0.000 0.818 319 A HN 0.633 nan 8.150 nan 0.000 0.445 320 L N -1.372 119.765 121.223 -0.142 0.000 1.989 320 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 320 L C 2.497 179.071 176.870 -0.493 0.000 1.071 320 L CA 2.370 56.734 54.840 -0.793 0.000 0.749 320 L CB -0.409 41.467 42.059 -0.306 0.000 0.890 320 L HN 0.563 nan 8.230 nan 0.000 0.431 321 H N -0.708 118.334 119.070 -0.046 0.000 2.462 321 H HA 0.024 4.580 4.556 -0.000 0.000 0.292 321 H C 2.130 177.441 175.328 -0.028 0.000 1.049 321 H CA 0.997 57.043 56.048 -0.003 0.000 1.334 321 H CB -0.139 29.654 29.762 0.052 0.000 1.404 321 H HN 0.524 nan 8.280 nan 0.000 0.544 322 A N 0.383 123.261 122.820 0.096 0.000 1.873 322 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 322 A C 2.077 179.733 177.584 0.119 0.000 1.186 322 A CA 1.549 53.653 52.037 0.111 0.000 0.616 322 A CB -0.929 18.023 19.000 -0.080 0.000 0.823 322 A HN 0.518 nan 8.150 nan 0.000 0.442 323 Y N -0.524 119.707 120.300 -0.114 0.000 2.114 323 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 323 Y C 1.973 177.509 175.900 -0.607 0.000 1.143 323 Y CA 1.760 59.614 58.100 -0.410 0.000 1.135 323 Y CB -0.627 37.327 38.460 -0.843 0.000 0.980 323 Y HN 0.282 nan 8.280 nan 0.000 0.499 324 F N -0.253 119.307 119.950 -0.651 0.000 2.293 324 F HA -0.043 4.484 4.527 -0.000 0.000 0.300 324 F C 2.545 177.964 175.800 -0.635 0.000 1.086 324 F CA 0.757 58.271 58.000 -0.810 0.000 1.375 324 F CB -0.649 37.893 39.000 -0.764 0.000 1.045 324 F HN 0.168 nan 8.300 nan 0.000 0.516 325 G N 0.407 108.952 108.800 -0.425 0.000 2.402 325 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 325 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 325 G C 1.680 176.112 174.900 -0.779 0.000 1.162 325 G CA 0.684 45.381 45.100 -0.672 0.000 0.777 325 G HN 0.320 nan 8.290 nan 0.000 0.539 326 I N 0.296 120.455 120.570 -0.686 0.000 2.252 326 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 326 I C 2.737 178.564 176.117 -0.483 0.000 1.102 326 I CA 0.585 61.583 61.300 -0.503 0.000 1.385 326 I CB -0.216 37.664 38.000 -0.200 0.000 1.064 326 I HN 0.183 nan 8.210 nan 0.000 0.414 327 C N 0.824 119.762 119.300 -0.603 0.000 2.422 327 C HA -0.098 4.362 4.460 -0.000 0.000 0.279 327 C C 2.928 177.742 174.990 -0.294 0.000 1.305 327 C CA 1.025 59.735 59.018 -0.513 0.000 1.757 327 C CB -1.711 25.529 27.740 -0.834 0.000 1.962 327 C HN 0.675 nan 8.230 nan 0.000 0.499 328 G N 0.176 108.794 108.800 -0.304 0.000 2.418 328 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.217 328 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.217 328 G C 1.410 176.150 174.900 -0.265 0.000 1.158 328 G CA 0.587 45.538 45.100 -0.249 0.000 0.771 328 G HN 0.352 nan 8.290 nan 0.000 0.545 329 L N 1.164 122.189 121.223 -0.330 0.000 2.046 329 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 329 L C 3.075 179.783 176.870 -0.270 0.000 1.077 329 L CA 1.858 56.503 54.840 -0.326 0.000 0.747 329 L CB -1.038 40.726 42.059 -0.493 0.000 0.896 329 L HN 0.319 nan 8.230 nan 0.000 0.432 330 S N -0.765 114.775 115.700 -0.267 0.000 2.374 330 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 330 S C 2.012 176.527 174.600 -0.142 0.000 1.037 330 S CA 1.007 59.096 58.200 -0.185 0.000 1.024 330 S CB -0.162 62.933 63.200 -0.175 0.000 0.861 330 S HN 0.266 nan 8.310 nan 0.000 0.456 331 L N 0.926 122.032 121.223 -0.195 0.000 2.127 331 L HA 0.032 4.371 4.340 -0.000 0.000 0.211 331 L C 2.231 179.074 176.870 -0.045 0.000 1.089 331 L CA 1.727 56.429 54.840 -0.230 0.000 0.757 331 L CB -1.162 40.511 42.059 -0.644 0.000 0.899 331 L HN 0.510 nan 8.230 nan 0.000 0.434 332 M N -1.426 118.105 119.600 -0.116 0.000 2.495 332 M HA 0.051 4.531 4.480 -0.000 0.000 0.237 332 M C -0.349 175.981 176.300 0.050 0.000 1.131 332 M CA 0.083 55.268 55.300 -0.192 0.000 1.032 332 M CB 0.275 32.552 32.600 -0.539 0.000 1.513 332 M HN 0.102 nan 8.290 nan 0.000 0.488 333 E N 1.670 121.869 120.200 -0.002 0.000 2.807 333 E HA -0.156 4.194 4.350 -0.000 0.000 0.169 333 E C -0.377 176.219 176.600 -0.007 0.000 1.548 333 E CA 0.073 56.481 56.400 0.013 0.000 0.697 333 E CB -0.864 28.880 29.700 0.073 0.000 1.106 333 E HN 0.276 nan 8.360 nan 0.000 0.382 334 E N 0.935 121.087 120.200 -0.080 0.000 2.266 334 E HA 0.298 4.648 4.350 -0.000 0.000 0.277 334 E C -0.653 175.915 176.600 -0.053 0.000 1.018 334 E CA -0.413 55.925 56.400 -0.103 0.000 0.840 334 E CB 1.109 30.641 29.700 -0.280 0.000 1.082 334 E HN 0.190 nan 8.360 nan 0.000 0.395 335 S N 2.593 118.297 115.700 0.006 0.000 2.537 335 S HA 0.396 4.866 4.470 -0.000 0.000 0.286 335 S C 0.963 175.619 174.600 0.092 0.000 1.299 335 S CA 0.750 58.981 58.200 0.051 0.000 1.067 335 S CB 0.390 63.632 63.200 0.071 0.000 0.864 335 S HN 0.851 nan 8.310 nan 0.000 0.494 336 G N 2.785 111.640 108.800 0.092 0.000 2.194 336 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.236 336 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.236 336 G C -0.015 174.968 174.900 0.138 0.000 0.987 336 G CA -0.279 44.906 45.100 0.142 0.000 0.635 336 G HN 0.643 nan 8.290 nan 0.000 0.520 337 I N 1.544 122.147 120.570 0.055 0.000 2.389 337 I HA 0.340 4.510 4.170 -0.000 0.000 0.288 337 I C 1.031 177.146 176.117 -0.003 0.000 0.999 337 I CA -1.183 60.126 61.300 0.016 0.000 1.129 337 I CB 1.444 39.375 38.000 -0.114 0.000 1.288 337 I HN 0.103 nan 8.210 nan 0.000 0.444 338 C N 4.416 123.724 119.300 0.014 0.000 2.741 338 C HA 0.015 4.475 4.460 -0.000 0.000 0.403 338 C C 1.033 176.019 174.990 -0.007 0.000 1.282 338 C CA -0.392 58.632 59.018 0.011 0.000 2.053 338 C CB -0.280 27.472 27.740 0.021 0.000 2.731 338 C HN 0.692 nan 8.230 nan 0.000 0.680 339 K N 1.384 121.789 120.400 0.008 0.000 2.383 339 K HA 0.344 4.664 4.320 -0.000 0.000 0.286 339 K C -0.334 176.283 176.600 0.027 0.000 1.051 339 K CA -0.155 56.137 56.287 0.008 0.000 0.974 339 K CB 0.499 33.011 32.500 0.020 0.000 0.968 339 K HN 0.583 nan 8.250 nan 0.000 0.475 340 V N 5.360 125.286 119.914 0.020 0.000 2.607 340 V HA 0.071 4.191 4.120 -0.000 0.000 0.289 340 V C -0.346 175.839 176.094 0.151 0.000 1.053 340 V CA -0.550 61.796 62.300 0.076 0.000 0.996 340 V CB 1.133 32.978 31.823 0.036 0.000 0.995 340 V HN 0.824 nan 8.190 nan 0.000 0.476 341 H N 9.105 128.241 119.070 0.109 0.000 2.934 341 H HA 0.345 4.901 4.556 -0.000 0.000 0.273 341 H C -1.749 173.700 175.328 0.202 0.000 1.121 341 H CA -2.044 54.079 56.048 0.125 0.000 1.451 341 H CB 1.508 31.340 29.762 0.117 0.000 1.469 341 H HN 0.547 nan 8.280 nan 0.000 0.476 342 P HA -0.150 nan 4.420 nan 0.000 0.220 342 P C 0.691 178.281 177.300 0.484 0.000 1.144 342 P CA 1.515 64.808 63.100 0.321 0.000 0.800 342 P CB 0.339 32.077 31.700 0.065 0.000 0.772 343 A N -1.782 121.385 122.820 0.579 0.000 2.259 343 A HA 0.196 4.516 4.320 -0.000 0.000 0.213 343 A C 1.853 179.664 177.584 0.378 0.000 1.209 343 A CA 0.054 52.344 52.037 0.422 0.000 0.910 343 A CB -0.610 18.551 19.000 0.268 0.000 0.946 343 A HN 0.141 nan 8.150 nan 0.000 0.497 344 L N -0.884 120.461 121.223 0.203 0.000 2.513 344 L HA 0.292 4.632 4.340 -0.000 0.000 0.222 344 L C 0.551 177.609 176.870 0.313 0.000 1.096 344 L CA 1.062 55.882 54.840 -0.033 0.000 0.857 344 L CB -0.344 41.379 42.059 -0.560 0.000 1.026 344 L HN 0.503 nan 8.230 nan 0.000 0.469 345 N N -0.248 118.747 118.700 0.491 0.000 2.783 345 N HA -0.167 4.573 4.740 -0.000 0.000 0.247 345 N C -0.864 174.913 175.510 0.446 0.000 1.089 345 N CA 0.952 54.332 53.050 0.550 0.000 0.690 345 N CB -1.260 37.671 38.487 0.740 0.000 0.991 345 N HN 0.252 nan 8.380 nan 0.000 0.552 346 V N -2.948 117.145 119.914 0.298 0.000 3.114 346 V HA 0.841 4.961 4.120 -0.000 0.000 0.308 346 V C 0.622 176.815 176.094 0.165 0.000 1.168 346 V CA -0.449 61.979 62.300 0.213 0.000 1.015 346 V CB 1.479 33.395 31.823 0.154 0.000 1.050 346 V HN 0.511 nan 8.190 nan 0.000 0.433 347 S N 0.697 116.458 115.700 0.102 0.000 2.566 347 S HA 0.117 4.587 4.470 -0.000 0.000 0.280 347 S C 1.422 176.090 174.600 0.112 0.000 1.343 347 S CA 0.455 58.705 58.200 0.083 0.000 1.036 347 S CB 0.797 64.021 63.200 0.041 0.000 0.866 347 S HN 1.822 nan 8.310 nan 0.000 0.526 348 T N -0.165 114.457 114.554 0.114 0.000 2.788 348 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 348 T C 1.812 176.566 174.700 0.089 0.000 1.044 348 T CA 1.108 63.286 62.100 0.129 0.000 1.139 348 T CB -0.500 68.423 68.868 0.093 0.000 0.867 348 T HN 0.713 nan 8.240 nan 0.000 0.454 349 R N 1.192 121.728 120.500 0.059 0.000 2.094 349 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 349 R C 2.364 178.683 176.300 0.032 0.000 1.137 349 R CA 2.219 58.342 56.100 0.039 0.000 0.943 349 R CB -1.098 29.219 30.300 0.029 0.000 0.850 349 R HN 0.451 nan 8.270 nan 0.000 0.433 350 T N 0.466 115.041 114.554 0.035 0.000 2.788 350 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 350 T C 1.875 176.584 174.700 0.016 0.000 1.044 350 T CA 1.677 63.789 62.100 0.021 0.000 1.139 350 T CB -0.243 68.641 68.868 0.026 0.000 0.867 350 T HN 0.560 nan 8.240 nan 0.000 0.454 351 S N 1.659 117.388 115.700 0.049 0.000 2.402 351 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 351 S C 1.858 176.475 174.600 0.028 0.000 1.021 351 S CA 0.629 58.860 58.200 0.052 0.000 0.974 351 S CB -0.295 62.998 63.200 0.155 0.000 0.800 351 S HN 0.397 nan 8.310 nan 0.000 0.484 352 E N 1.927 122.148 120.200 0.035 0.000 2.023 352 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 352 E C 2.259 178.832 176.600 -0.044 0.000 1.003 352 E CA 1.374 57.780 56.400 0.010 0.000 0.809 352 E CB -0.467 29.243 29.700 0.017 0.000 0.755 352 E HN 0.655 nan 8.360 nan 0.000 0.449 353 R N 0.691 121.163 120.500 -0.046 0.000 2.094 353 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 353 R C 2.553 178.755 176.300 -0.162 0.000 1.137 353 R CA 1.456 57.511 56.100 -0.076 0.000 0.943 353 R CB -0.511 29.762 30.300 -0.046 0.000 0.850 353 R HN 0.119 nan 8.270 nan 0.000 0.433 354 L N 1.078 122.186 121.223 -0.191 0.000 2.081 354 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 354 L C 2.786 179.277 176.870 -0.631 0.000 1.080 354 L CA 2.694 57.295 54.840 -0.398 0.000 0.754 354 L CB -0.919 40.952 42.059 -0.314 0.000 0.893 354 L HN 0.305 nan 8.230 nan 0.000 0.433 355 R N -0.393 119.899 120.500 -0.347 0.000 2.070 355 R HA -0.171 4.169 4.340 -0.000 0.000 0.233 355 R C 1.981 178.149 176.300 -0.220 0.000 1.137 355 R CA 1.921 57.873 56.100 -0.246 0.000 0.945 355 R CB -1.884 28.369 30.300 -0.079 0.000 0.845 355 R HN 0.587 nan 8.270 nan 0.000 0.430 356 D N 0.664 120.959 120.400 -0.175 0.000 2.092 356 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 356 D C 2.049 178.209 176.300 -0.232 0.000 0.994 356 D CA 1.614 55.527 54.000 -0.144 0.000 0.828 356 D CB -0.595 40.147 40.800 -0.097 0.000 0.963 356 D HN 0.241 nan 8.370 nan 0.000 0.450 357 L N 1.008 122.040 121.223 -0.318 0.000 2.021 357 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 357 L C 2.224 178.528 176.870 -0.944 0.000 1.074 357 L CA 1.948 56.489 54.840 -0.498 0.000 0.760 357 L CB -0.759 41.033 42.059 -0.445 0.000 0.889 357 L HN 0.220 nan 8.230 nan 0.000 0.433 358 H N -1.794 116.737 119.070 -0.898 0.000 2.319 358 H HA -0.203 4.353 4.556 -0.000 0.000 0.299 358 H C 2.221 177.280 175.328 -0.448 0.000 1.092 358 H CA 1.214 56.752 56.048 -0.850 0.000 1.302 358 H CB 0.003 29.494 29.762 -0.453 0.000 1.373 358 H HN 0.601 nan 8.280 nan 0.000 0.497 359 Q N 0.930 120.643 119.800 -0.146 0.000 2.124 359 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 359 Q C 2.353 178.329 176.000 -0.040 0.000 0.977 359 Q CA 1.747 57.514 55.803 -0.060 0.000 0.850 359 Q CB -0.895 27.817 28.738 -0.043 0.000 0.901 359 Q HN 0.448 nan 8.270 nan 0.000 0.429 360 S N -0.174 115.463 115.700 -0.106 0.000 2.383 360 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 360 S C 1.605 176.309 174.600 0.174 0.000 1.030 360 S CA 1.229 59.431 58.200 0.004 0.000 1.002 360 S CB -0.396 62.794 63.200 -0.016 0.000 0.829 360 S HN 0.895 nan 8.310 nan 0.000 0.467 361 W N 1.860 123.184 121.300 0.040 0.000 2.595 361 W HA 0.156 4.816 4.660 -0.000 0.000 0.257 361 W C 2.470 178.995 176.519 0.011 0.000 1.267 361 W CA 0.528 57.886 57.345 0.022 0.000 1.300 361 W CB -1.123 28.346 29.460 0.015 0.000 1.120 361 W HN 0.401 nan 8.180 nan 0.000 0.618 362 K N 0.823 121.341 120.400 0.196 0.000 2.504 362 K HA 0.011 4.331 4.320 -0.000 0.000 0.195 362 K C 1.120 177.772 176.600 0.088 0.000 1.036 362 K CA 1.394 57.750 56.287 0.116 0.000 0.984 362 K CB -1.356 31.186 32.500 0.070 0.000 0.788 362 K HN 0.284 nan 8.250 nan 0.000 0.488 363 T N 0.000 114.612 114.554 0.097 0.000 3.816 363 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 363 T CA 0.000 62.142 62.100 0.070 0.000 1.349 363 T CB 0.000 68.909 68.868 0.068 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658