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 2jki_1_A DATA FIRST_RESID 4 DATA SEQUENCE ETETFAFQAE INQLLSLIIN TFYSNKEIFL RELISNSSDA LDKIRFESLT DATA SEQUENCE DKSKLDAQPE LFIHIIPDKA TSTLTIVDSG IGMTKSDLVN NLGTIARSGT DATA SEQUENCE KEFMEALAAG ADVSMIGQFG VGFYSAYLVA ERVVVTTKHN DDEQYVWESQ DATA SEQUENCE AGGSFTVTRD TSGEQLGRGT KMVLYLKDDQ MEYLEERRIK DLVKRHSEFI DATA SEQUENCE SYPISLWTEK TTEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.601 176.600 0.001 0.000 1.382 4 E CA 0.000 56.400 56.400 0.000 0.000 0.976 4 E CB 0.000 29.705 29.700 0.008 0.000 0.812 5 T N -0.515 114.049 114.554 0.017 0.000 2.983 5 T HA 0.395 4.745 4.350 -0.001 0.000 0.357 5 T C -1.917 172.763 174.700 -0.033 0.000 1.830 5 T CA -0.553 61.562 62.100 0.025 0.000 1.080 5 T CB 1.364 70.237 68.868 0.009 0.000 1.675 5 T HN 0.365 nan 8.240 nan 0.000 0.497 6 E N 0.348 120.515 120.200 -0.055 0.000 2.312 6 E HA 0.682 5.032 4.350 -0.001 0.000 0.267 6 E C -1.263 175.076 176.600 -0.435 0.000 0.894 6 E CA -0.783 55.463 56.400 -0.256 0.000 0.773 6 E CB 2.367 31.920 29.700 -0.245 0.000 1.241 6 E HN 0.723 nan 8.360 nan 0.000 0.432 7 T N 2.877 117.019 114.554 -0.687 0.000 2.824 7 T HA 0.537 4.887 4.350 -0.001 0.000 0.282 7 T C -1.341 172.765 174.700 -0.991 0.000 0.993 7 T CA -0.408 61.287 62.100 -0.674 0.000 0.967 7 T CB 0.205 68.834 68.868 -0.399 0.000 0.960 7 T HN 0.248 nan 8.240 nan 0.000 0.441 8 F N 1.202 120.704 119.950 -0.746 0.000 2.561 8 F HA 0.770 5.296 4.527 -0.001 0.000 0.321 8 F C 0.340 175.740 175.800 -0.666 0.000 1.065 8 F CA -1.331 56.243 58.000 -0.711 0.000 0.934 8 F CB 1.403 39.855 39.000 -0.913 0.000 1.215 8 F HN 0.576 nan 8.300 nan 0.000 0.471 9 A N 1.604 124.338 122.820 -0.142 0.000 2.305 9 A HA 0.698 5.017 4.320 -0.001 0.000 0.322 9 A C -0.973 176.665 177.584 0.091 0.000 1.187 9 A CA -0.541 51.451 52.037 -0.076 0.000 0.825 9 A CB 0.086 19.083 19.000 -0.006 0.000 1.164 9 A HN 0.517 nan 8.150 nan 0.000 0.498 10 F N 0.936 121.058 119.950 0.286 0.000 2.607 10 F HA 0.175 4.701 4.527 -0.001 0.000 0.374 10 F C 1.313 177.213 175.800 0.167 0.000 1.104 10 F CA 0.965 59.139 58.000 0.291 0.000 1.296 10 F CB 0.448 39.576 39.000 0.212 0.000 1.085 10 F HN 0.766 nan 8.300 nan 0.000 0.584 11 Q N 3.256 123.275 119.800 0.365 0.000 2.428 11 Q HA 0.270 4.610 4.340 -0.001 0.000 0.276 11 Q C 0.990 177.081 176.000 0.151 0.000 1.059 11 Q CA 0.377 56.303 55.803 0.207 0.000 0.923 11 Q CB 1.079 29.917 28.738 0.166 0.000 1.283 11 Q HN 0.771 nan 8.270 nan 0.000 0.447 12 A N 3.102 125.982 122.820 0.099 0.000 1.873 12 A HA -0.365 3.955 4.320 -0.001 0.000 0.219 12 A C 1.836 179.440 177.584 0.033 0.000 1.269 12 A CA 2.292 54.366 52.037 0.062 0.000 0.671 12 A CB -1.315 17.711 19.000 0.043 0.000 0.842 12 A HN 0.994 nan 8.150 nan 0.000 0.460 13 E N -0.532 119.680 120.200 0.020 0.000 2.108 13 E HA -0.211 4.139 4.350 -0.001 0.000 0.203 13 E C 1.813 178.381 176.600 -0.052 0.000 1.022 13 E CA 1.788 58.182 56.400 -0.010 0.000 0.823 13 E CB -0.327 29.372 29.700 -0.001 0.000 0.744 13 E HN 0.695 nan 8.360 nan 0.000 0.456 14 I N 0.612 121.145 120.570 -0.061 0.000 2.439 14 I HA -0.225 3.945 4.170 -0.001 0.000 0.251 14 I C 1.939 177.905 176.117 -0.251 0.000 1.139 14 I CA 0.433 61.605 61.300 -0.213 0.000 1.438 14 I CB -0.232 37.631 38.000 -0.228 0.000 1.085 14 I HN 0.159 nan 8.210 nan 0.000 0.427 15 N N 0.893 119.537 118.700 -0.093 0.000 2.120 15 N HA -0.208 4.531 4.740 -0.001 0.000 0.188 15 N C 1.852 177.304 175.510 -0.096 0.000 1.024 15 N CA 1.442 54.444 53.050 -0.078 0.000 0.852 15 N CB -0.180 38.334 38.487 0.045 0.000 1.003 15 N HN 0.464 nan 8.380 nan 0.000 0.424 16 Q N 0.078 119.837 119.800 -0.068 0.000 2.084 16 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 16 Q C 2.046 178.000 176.000 -0.076 0.000 0.978 16 Q CA 0.925 56.693 55.803 -0.058 0.000 0.844 16 Q CB -0.171 28.540 28.738 -0.046 0.000 0.898 16 Q HN 0.215 nan 8.270 nan 0.000 0.426 17 L N 0.624 121.784 121.223 -0.105 0.000 2.017 17 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 17 L C 1.960 178.773 176.870 -0.094 0.000 1.073 17 L CA 1.587 56.376 54.840 -0.085 0.000 0.745 17 L CB -0.488 41.515 42.059 -0.093 0.000 0.894 17 L HN 0.208 nan 8.230 nan 0.000 0.432 18 L N -1.102 119.999 121.223 -0.203 0.000 2.127 18 L HA -0.241 4.099 4.340 -0.001 0.000 0.211 18 L C 2.686 179.495 176.870 -0.101 0.000 1.089 18 L CA 1.472 56.188 54.840 -0.206 0.000 0.757 18 L CB -0.552 41.271 42.059 -0.392 0.000 0.899 18 L HN 0.420 nan 8.230 nan 0.000 0.434 19 S N -0.149 115.507 115.700 -0.074 0.000 2.335 19 S HA -0.130 4.339 4.470 -0.001 0.000 0.217 19 S C 1.995 176.609 174.600 0.023 0.000 1.032 19 S CA 0.915 59.099 58.200 -0.026 0.000 0.985 19 S CB -0.215 62.970 63.200 -0.024 0.000 0.896 19 S HN 0.295 nan 8.310 nan 0.000 0.445 20 L N 1.365 122.605 121.223 0.028 0.000 2.064 20 L HA -0.197 4.142 4.340 -0.001 0.000 0.216 20 L C 2.346 179.355 176.870 0.232 0.000 1.077 20 L CA 1.132 56.030 54.840 0.097 0.000 0.766 20 L CB -0.611 41.481 42.059 0.056 0.000 0.890 20 L HN 0.393 nan 8.230 nan 0.000 0.435 21 I N -0.551 120.118 120.570 0.165 0.000 2.179 21 I HA -0.279 3.890 4.170 -0.001 0.000 0.242 21 I C 2.352 178.603 176.117 0.223 0.000 1.088 21 I CA 1.739 63.158 61.300 0.199 0.000 1.357 21 I CB -0.731 37.344 38.000 0.125 0.000 1.051 21 I HN 0.243 nan 8.210 nan 0.000 0.409 22 I N 0.067 120.719 120.570 0.137 0.000 3.793 22 I HA -0.030 4.140 4.170 -0.001 0.000 0.315 22 I C 1.499 177.678 176.117 0.103 0.000 1.275 22 I CA 0.517 61.889 61.300 0.120 0.000 1.214 22 I CB -0.086 37.958 38.000 0.074 0.000 1.018 22 I HN 0.157 nan 8.210 nan 0.000 0.439 23 N N -0.521 118.236 118.700 0.094 0.000 2.317 23 N HA 0.150 4.889 4.740 -0.001 0.000 0.199 23 N C 0.075 175.605 175.510 0.033 0.000 1.145 23 N CA 0.268 53.352 53.050 0.057 0.000 0.882 23 N CB 0.675 39.181 38.487 0.032 0.000 1.113 23 N HN 0.098 nan 8.380 nan 0.000 0.486 24 T N 0.781 115.340 114.554 0.008 0.000 2.909 24 T HA 0.278 4.628 4.350 -0.001 0.000 0.286 24 T C -0.466 174.137 174.700 -0.161 0.000 1.002 24 T CA -0.466 61.530 62.100 -0.173 0.000 1.074 24 T CB 1.196 69.741 68.868 -0.539 0.000 0.984 24 T HN 0.024 nan 8.240 nan 0.000 0.495 25 F N 3.861 123.649 119.950 -0.270 0.000 2.413 25 F HA 0.489 5.015 4.527 -0.001 0.000 0.359 25 F C -1.085 174.568 175.800 -0.246 0.000 1.122 25 F CA -0.863 57.047 58.000 -0.151 0.000 1.160 25 F CB -0.029 38.926 39.000 -0.075 0.000 1.146 25 F HN 0.488 nan 8.300 nan 0.000 0.514 26 Y N 3.519 123.477 120.300 -0.570 0.000 2.453 26 Y HA 0.297 4.846 4.550 -0.001 0.000 0.326 26 Y C 1.402 176.832 175.900 -0.782 0.000 1.186 26 Y CA -0.436 57.368 58.100 -0.492 0.000 1.200 26 Y CB 1.856 40.200 38.460 -0.194 0.000 1.247 26 Y HN 0.584 nan 8.280 nan 0.000 0.482 27 S N 0.036 115.569 115.700 -0.279 0.000 2.371 27 S HA -0.071 4.399 4.470 -0.001 0.000 0.221 27 S C 0.538 175.111 174.600 -0.044 0.000 1.036 27 S CA 0.507 58.586 58.200 -0.202 0.000 0.965 27 S CB -0.065 63.117 63.200 -0.031 0.000 0.845 27 S HN 0.618 nan 8.310 nan 0.000 0.475 28 N N 2.238 120.947 118.700 0.015 0.000 3.259 28 N HA 0.158 4.897 4.740 -0.001 0.000 0.308 28 N C 0.329 175.865 175.510 0.043 0.000 1.334 28 N CA 0.040 53.117 53.050 0.045 0.000 1.202 28 N CB 0.348 38.864 38.487 0.047 0.000 1.485 28 N HN 0.404 nan 8.380 nan 0.000 0.549 29 K N 0.605 121.047 120.400 0.070 0.000 2.288 29 K HA -0.115 4.204 4.320 -0.001 0.000 0.201 29 K C 1.028 177.690 176.600 0.104 0.000 1.048 29 K CA 0.876 57.214 56.287 0.085 0.000 0.956 29 K CB 0.262 32.832 32.500 0.116 0.000 0.746 29 K HN 0.379 nan 8.250 nan 0.000 0.461 30 E N 1.415 121.670 120.200 0.091 0.000 2.333 30 E HA -0.174 4.175 4.350 -0.001 0.000 0.198 30 E C 1.491 177.907 176.600 -0.306 0.000 1.007 30 E CA 0.861 57.224 56.400 -0.061 0.000 0.845 30 E CB -0.743 29.014 29.700 0.094 0.000 0.766 30 E HN 0.427 nan 8.360 nan 0.000 0.507 31 I N -0.696 119.760 120.570 -0.190 0.000 3.334 31 I HA -0.006 4.164 4.170 -0.001 0.000 0.282 31 I C 1.766 177.708 176.117 -0.292 0.000 1.313 31 I CA 0.149 61.278 61.300 -0.285 0.000 1.396 31 I CB -1.157 36.767 38.000 -0.127 0.000 1.054 31 I HN 0.131 nan 8.210 nan 0.000 0.495 32 F N 0.571 120.354 119.950 -0.277 0.000 2.134 32 F HA -0.090 4.437 4.527 -0.001 0.000 0.299 32 F C 1.945 177.584 175.800 -0.268 0.000 1.097 32 F CA 1.161 58.998 58.000 -0.272 0.000 1.264 32 F CB -0.997 37.821 39.000 -0.303 0.000 1.001 32 F HN 0.151 nan 8.300 nan 0.000 0.479 33 L N 1.188 121.479 121.223 -1.553 0.000 2.131 33 L HA -0.061 4.278 4.340 -0.001 0.000 0.210 33 L C 2.771 179.334 176.870 -0.512 0.000 1.092 33 L CA 1.619 55.826 54.840 -1.055 0.000 0.759 33 L CB -0.880 40.534 42.059 -1.075 0.000 0.903 33 L HN 0.312 nan 8.230 nan 0.000 0.435 34 R N -0.693 119.510 120.500 -0.494 0.000 2.073 34 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 34 R C 1.988 178.175 176.300 -0.188 0.000 1.134 34 R CA 1.575 57.495 56.100 -0.299 0.000 0.952 34 R CB -0.178 29.941 30.300 -0.302 0.000 0.850 34 R HN 0.343 nan 8.270 nan 0.000 0.433 35 E N 0.655 120.743 120.200 -0.187 0.000 2.204 35 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 35 E C 2.040 178.575 176.600 -0.109 0.000 0.989 35 E CA 0.823 57.148 56.400 -0.125 0.000 0.824 35 E CB -0.009 29.624 29.700 -0.113 0.000 0.756 35 E HN 0.448 nan 8.360 nan 0.000 0.477 36 L N 0.002 121.152 121.223 -0.122 0.000 2.102 36 L HA 0.000 4.340 4.340 -0.001 0.000 0.202 36 L C 2.532 179.352 176.870 -0.083 0.000 1.076 36 L CA 0.571 55.359 54.840 -0.088 0.000 0.761 36 L CB -0.332 41.688 42.059 -0.064 0.000 0.921 36 L HN 0.073 nan 8.230 nan 0.000 0.444 37 I N -0.423 120.089 120.570 -0.097 0.000 2.264 37 I HA -0.349 3.821 4.170 -0.001 0.000 0.248 37 I C 2.872 178.958 176.117 -0.051 0.000 1.111 37 I CA 1.442 62.702 61.300 -0.066 0.000 1.382 37 I CB -0.128 37.835 38.000 -0.061 0.000 1.060 37 I HN 0.293 nan 8.210 nan 0.000 0.418 38 S N 1.392 117.058 115.700 -0.057 0.000 2.344 38 S HA -0.217 4.252 4.470 -0.001 0.000 0.217 38 S C 1.861 176.427 174.600 -0.057 0.000 1.033 38 S CA 1.880 60.055 58.200 -0.042 0.000 1.017 38 S CB -0.323 62.846 63.200 -0.050 0.000 0.941 38 S HN 0.397 nan 8.310 nan 0.000 0.430 39 N N 1.127 119.784 118.700 -0.071 0.000 2.258 39 N HA -0.054 4.685 4.740 -0.001 0.000 0.187 39 N C 1.851 177.302 175.510 -0.098 0.000 1.012 39 N CA 1.195 54.195 53.050 -0.083 0.000 0.870 39 N CB -0.801 37.638 38.487 -0.080 0.000 0.977 39 N HN 0.409 nan 8.380 nan 0.000 0.434 40 S N -0.643 114.998 115.700 -0.097 0.000 2.406 40 S HA -0.006 4.464 4.470 -0.001 0.000 0.224 40 S C 2.028 176.530 174.600 -0.163 0.000 1.030 40 S CA 0.824 58.946 58.200 -0.130 0.000 0.958 40 S CB -0.235 62.895 63.200 -0.117 0.000 0.811 40 S HN 0.422 nan 8.310 nan 0.000 0.489 41 S N 1.805 117.442 115.700 -0.105 0.000 2.354 41 S HA -0.182 4.288 4.470 -0.001 0.000 0.219 41 S C 1.487 176.045 174.600 -0.071 0.000 1.035 41 S CA 2.002 60.157 58.200 -0.075 0.000 1.037 41 S CB -0.897 62.348 63.200 0.075 0.000 0.956 41 S HN 0.519 nan 8.310 nan 0.000 0.428 42 D N 1.734 122.110 120.400 -0.041 0.000 2.191 42 D HA -0.150 4.490 4.640 -0.001 0.000 0.195 42 D C 2.103 178.357 176.300 -0.076 0.000 1.003 42 D CA 1.555 55.528 54.000 -0.044 0.000 0.867 42 D CB -0.773 39.991 40.800 -0.061 0.000 0.926 42 D HN 0.558 nan 8.370 nan 0.000 0.450 43 A N 0.086 122.834 122.820 -0.121 0.000 1.929 43 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 43 A C 2.384 179.877 177.584 -0.153 0.000 1.176 43 A CA 0.622 52.577 52.037 -0.137 0.000 0.628 43 A CB -0.588 18.316 19.000 -0.160 0.000 0.816 43 A HN 0.197 nan 8.150 nan 0.000 0.444 44 L N -0.409 120.664 121.223 -0.249 0.000 2.027 44 L HA -0.184 4.156 4.340 -0.001 0.000 0.206 44 L C 2.124 178.937 176.870 -0.096 0.000 1.074 44 L CA 1.361 55.992 54.840 -0.348 0.000 0.745 44 L CB -0.630 40.849 42.059 -0.967 0.000 0.898 44 L HN 0.293 nan 8.230 nan 0.000 0.433 45 D N 0.395 120.813 120.400 0.031 0.000 2.133 45 D HA -0.228 4.411 4.640 -0.001 0.000 0.192 45 D C 2.146 178.512 176.300 0.110 0.000 1.001 45 D CA 1.445 55.537 54.000 0.153 0.000 0.844 45 D CB -0.118 40.748 40.800 0.109 0.000 0.944 45 D HN 0.317 nan 8.370 nan 0.000 0.447 46 K N -0.067 120.360 120.400 0.044 0.000 2.002 46 K HA -0.127 4.192 4.320 -0.001 0.000 0.209 46 K C 2.154 178.822 176.600 0.113 0.000 1.048 46 K CA 0.561 56.889 56.287 0.068 0.000 0.930 46 K CB -0.228 32.276 32.500 0.006 0.000 0.714 46 K HN 0.052 nan 8.250 nan 0.000 0.438 47 I N 1.549 122.153 120.570 0.057 0.000 2.567 47 I HA -0.193 3.977 4.170 -0.001 0.000 0.257 47 I C 2.252 178.414 176.117 0.074 0.000 1.184 47 I CA 1.121 62.455 61.300 0.057 0.000 1.451 47 I CB -0.223 37.783 38.000 0.010 0.000 1.089 47 I HN 0.071 nan 8.210 nan 0.000 0.441 48 R N -0.645 119.921 120.500 0.110 0.000 2.055 48 R HA -0.182 4.158 4.340 -0.001 0.000 0.226 48 R C 2.436 178.820 176.300 0.141 0.000 1.135 48 R CA 1.611 57.789 56.100 0.130 0.000 0.959 48 R CB -0.617 29.797 30.300 0.189 0.000 0.854 48 R HN 0.336 nan 8.270 nan 0.000 0.431 49 F N 2.035 122.006 119.950 0.034 0.000 2.126 49 F HA -0.189 4.337 4.527 -0.001 0.000 0.299 49 F C 1.889 177.700 175.800 0.018 0.000 1.096 49 F CA 1.770 59.783 58.000 0.023 0.000 1.255 49 F CB -0.018 38.992 39.000 0.018 0.000 0.997 49 F HN 0.121 nan 8.300 nan 0.000 0.479 50 E N -0.507 119.738 120.200 0.074 0.000 2.331 50 E HA -0.197 4.153 4.350 -0.001 0.000 0.199 50 E C 2.034 178.580 176.600 -0.090 0.000 1.008 50 E CA 1.115 57.496 56.400 -0.032 0.000 0.843 50 E CB -0.202 29.536 29.700 0.063 0.000 0.761 50 E HN 0.489 nan 8.360 nan 0.000 0.507 51 S N -0.511 115.149 115.700 -0.067 0.000 2.524 51 S HA 0.108 4.578 4.470 -0.001 0.000 0.215 51 S C 1.839 176.391 174.600 -0.079 0.000 0.986 51 S CA -0.295 57.873 58.200 -0.052 0.000 0.911 51 S CB 0.011 63.207 63.200 -0.007 0.000 0.805 51 S HN 0.150 nan 8.310 nan 0.000 0.501 52 L N 1.999 123.139 121.223 -0.138 0.000 2.083 52 L HA -0.005 4.334 4.340 -0.001 0.000 0.209 52 L C 1.516 178.306 176.870 -0.134 0.000 1.083 52 L CA 1.538 56.296 54.840 -0.136 0.000 0.752 52 L CB -0.988 40.948 42.059 -0.205 0.000 0.899 52 L HN 0.566 nan 8.230 nan 0.000 0.433 53 T N -3.766 110.684 114.554 -0.172 0.000 3.327 53 T HA 0.329 4.679 4.350 -0.001 0.000 0.244 53 T C -0.325 174.320 174.700 -0.092 0.000 1.074 53 T CA -0.470 61.553 62.100 -0.130 0.000 1.156 53 T CB 0.306 69.078 68.868 -0.161 0.000 1.087 53 T HN 0.115 nan 8.240 nan 0.000 0.575 54 D N 0.020 120.379 120.400 -0.069 0.000 3.441 54 D HA 0.066 4.706 4.640 -0.001 0.000 0.131 54 D C 1.027 177.306 176.300 -0.035 0.000 0.934 54 D CA 0.372 54.344 54.000 -0.047 0.000 1.949 54 D CB -0.616 40.156 40.800 -0.047 0.000 0.635 54 D HN 0.322 nan 8.370 nan 0.000 0.885 55 K N -0.039 120.344 120.400 -0.028 0.000 2.286 55 K HA -0.154 4.165 4.320 -0.001 0.000 0.203 55 K C 1.737 178.330 176.600 -0.012 0.000 1.045 55 K CA 2.009 58.285 56.287 -0.017 0.000 0.935 55 K CB -0.795 31.698 32.500 -0.012 0.000 0.737 55 K HN 0.500 nan 8.250 nan 0.000 0.460 56 S N -0.356 115.335 115.700 -0.015 0.000 2.660 56 S HA 0.024 4.493 4.470 -0.001 0.000 0.223 56 S C 1.716 176.307 174.600 -0.016 0.000 0.963 56 S CA 0.386 58.578 58.200 -0.013 0.000 0.932 56 S CB 0.188 63.380 63.200 -0.015 0.000 0.775 56 S HN 0.406 nan 8.310 nan 0.000 0.531 57 K N 1.194 121.584 120.400 -0.016 0.000 2.103 57 K HA 0.194 4.513 4.320 -0.001 0.000 0.204 57 K C 1.096 177.688 176.600 -0.013 0.000 1.052 57 K CA 0.804 57.080 56.287 -0.018 0.000 0.945 57 K CB -0.481 32.011 32.500 -0.013 0.000 0.722 57 K HN 0.452 nan 8.250 nan 0.000 0.443 58 L N 0.699 121.921 121.223 -0.003 0.000 2.653 58 L HA 0.096 4.435 4.340 -0.001 0.000 0.231 58 L C 1.037 177.912 176.870 0.009 0.000 1.153 58 L CA 0.336 55.179 54.840 0.005 0.000 0.933 58 L CB -0.151 41.919 42.059 0.018 0.000 1.175 58 L HN -0.099 nan 8.230 nan 0.000 0.473 59 D N 1.426 121.827 120.400 0.002 0.000 2.133 59 D HA -0.214 4.425 4.640 -0.001 0.000 0.195 59 D C 2.330 178.635 176.300 0.008 0.000 0.997 59 D CA 1.591 55.594 54.000 0.004 0.000 0.840 59 D CB 0.033 40.831 40.800 -0.003 0.000 0.947 59 D HN 0.354 nan 8.370 nan 0.000 0.452 60 A N -0.936 121.884 122.820 -0.000 0.000 2.076 60 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 60 A C 1.070 178.666 177.584 0.019 0.000 1.160 60 A CA 1.250 53.288 52.037 0.002 0.000 0.653 60 A CB 0.091 19.085 19.000 -0.011 0.000 0.801 60 A HN 0.168 nan 8.150 nan 0.000 0.455 61 Q N -2.143 117.674 119.800 0.029 0.000 2.997 61 Q HA 0.105 4.445 4.340 -0.001 0.000 0.205 61 Q C -2.800 173.241 176.000 0.068 0.000 0.797 61 Q CA -0.591 55.247 55.803 0.058 0.000 1.218 61 Q CB 1.040 29.817 28.738 0.066 0.000 1.630 61 Q HN 0.251 nan 8.270 nan 0.000 0.582 62 P HA 0.077 nan 4.420 nan 0.000 0.240 62 P C -0.298 177.063 177.300 0.101 0.000 1.190 62 P CA 0.557 63.699 63.100 0.070 0.000 0.781 62 P CB 0.547 32.282 31.700 0.059 0.000 0.931 63 E N 0.448 120.744 120.200 0.160 0.000 2.200 63 E HA 0.278 4.627 4.350 -0.001 0.000 0.283 63 E C -0.323 176.434 176.600 0.262 0.000 1.015 63 E CA -0.594 55.942 56.400 0.227 0.000 0.819 63 E CB 0.962 30.824 29.700 0.270 0.000 1.081 63 E HN 0.112 nan 8.360 nan 0.000 0.397 64 L N 5.926 127.267 121.223 0.195 0.000 2.283 64 L HA 0.375 4.714 4.340 -0.001 0.000 0.287 64 L C -0.409 176.557 176.870 0.160 0.000 1.073 64 L CA -0.297 54.591 54.840 0.081 0.000 0.822 64 L CB -0.685 41.477 42.059 0.172 0.000 1.186 64 L HN 0.492 nan 8.230 nan 0.000 0.436 65 F N 2.623 122.515 119.950 -0.096 0.000 2.685 65 F HA 0.766 5.292 4.527 -0.001 0.000 0.315 65 F C -1.201 174.480 175.800 -0.198 0.000 1.126 65 F CA -1.279 56.660 58.000 -0.102 0.000 0.950 65 F CB 1.449 40.369 39.000 -0.133 0.000 1.360 65 F HN 0.044 nan 8.300 nan 0.000 0.469 66 I N 2.467 123.129 120.570 0.153 0.000 2.478 66 I HA 0.342 4.512 4.170 -0.001 0.000 0.287 66 I C -1.321 175.010 176.117 0.356 0.000 1.042 66 I CA -0.630 60.728 61.300 0.097 0.000 1.067 66 I CB 1.734 39.768 38.000 0.056 0.000 1.233 66 I HN 0.566 nan 8.210 nan 0.000 0.431 67 H N 6.510 125.795 119.070 0.358 0.000 2.495 67 H HA 0.602 5.158 4.556 -0.001 0.000 0.348 67 H C -0.617 174.851 175.328 0.233 0.000 1.113 67 H CA -0.750 55.513 56.048 0.359 0.000 1.195 67 H CB 2.257 32.243 29.762 0.372 0.000 1.521 67 H HN 0.388 nan 8.280 nan 0.000 0.509 68 I N 4.505 125.286 120.570 0.352 0.000 2.389 68 I HA 0.328 4.498 4.170 -0.001 0.000 0.288 68 I C -0.177 176.069 176.117 0.215 0.000 0.999 68 I CA -0.405 61.024 61.300 0.215 0.000 1.129 68 I CB 1.424 39.510 38.000 0.143 0.000 1.288 68 I HN 0.338 nan 8.210 nan 0.000 0.444 69 I N 8.069 128.737 120.570 0.164 0.000 2.495 69 I HA 0.302 4.472 4.170 -0.001 0.000 0.277 69 I C -2.591 173.581 176.117 0.093 0.000 1.045 69 I CA -1.711 59.674 61.300 0.143 0.000 1.135 69 I CB 1.737 39.801 38.000 0.106 0.000 1.241 69 I HN 0.250 nan 8.210 nan 0.000 0.469 70 P HA 0.212 nan 4.420 nan 0.000 0.292 70 P C -1.010 176.326 177.300 0.060 0.000 1.326 70 P CA -0.256 62.889 63.100 0.075 0.000 0.787 70 P CB 0.915 32.666 31.700 0.085 0.000 0.903 71 D N 3.251 123.675 120.400 0.040 0.000 2.412 71 D HA 0.091 4.731 4.640 -0.001 0.000 0.224 71 D C 1.051 177.376 176.300 0.041 0.000 1.093 71 D CA -0.348 53.675 54.000 0.038 0.000 0.850 71 D CB 0.763 41.579 40.800 0.028 0.000 1.046 71 D HN -0.010 nan 8.370 nan 0.000 0.507 72 K N 2.676 123.102 120.400 0.044 0.000 2.103 72 K HA -0.165 4.155 4.320 -0.001 0.000 0.207 72 K C 1.668 178.294 176.600 0.044 0.000 1.048 72 K CA 1.149 57.461 56.287 0.043 0.000 0.930 72 K CB -0.268 32.255 32.500 0.038 0.000 0.716 72 K HN 0.523 nan 8.250 nan 0.000 0.444 73 A N 1.434 124.281 122.820 0.044 0.000 1.841 73 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 73 A C 2.304 179.924 177.584 0.059 0.000 1.199 73 A CA 2.842 54.907 52.037 0.047 0.000 0.621 73 A CB -1.160 17.867 19.000 0.044 0.000 0.835 73 A HN 0.500 nan 8.150 nan 0.000 0.445 74 T N -3.836 110.759 114.554 0.068 0.000 3.113 74 T HA 0.226 4.575 4.350 -0.001 0.000 0.256 74 T C 0.584 175.352 174.700 0.114 0.000 1.131 74 T CA 0.882 63.044 62.100 0.103 0.000 1.074 74 T CB -0.297 68.642 68.868 0.119 0.000 0.944 74 T HN 0.750 nan 8.240 nan 0.000 0.516 75 S N 1.251 116.996 115.700 0.075 0.000 3.797 75 S HA -0.118 4.352 4.470 -0.001 0.000 0.374 75 S C 0.282 174.908 174.600 0.044 0.000 0.970 75 S CA 0.675 58.918 58.200 0.071 0.000 1.177 75 S CB -2.310 60.944 63.200 0.090 0.000 0.891 75 S HN 1.216 nan 8.310 nan 0.000 0.491 76 T N -0.767 113.778 114.554 -0.015 0.000 2.879 76 T HA 0.698 5.047 4.350 -0.001 0.000 0.290 76 T C -0.610 174.055 174.700 -0.060 0.000 0.993 76 T CA -0.968 61.056 62.100 -0.126 0.000 0.975 76 T CB 1.733 70.413 68.868 -0.312 0.000 0.981 76 T HN 0.249 nan 8.240 nan 0.000 0.439 77 L N 3.480 124.679 121.223 -0.040 0.000 2.292 77 L HA 0.767 5.107 4.340 -0.001 0.000 0.284 77 L C 0.128 176.987 176.870 -0.019 0.000 1.065 77 L CA 0.344 55.199 54.840 0.024 0.000 0.806 77 L CB 1.342 43.468 42.059 0.112 0.000 1.175 77 L HN 1.073 nan 8.230 nan 0.000 0.431 78 T N 5.610 120.171 114.554 0.012 0.000 2.881 78 T HA 0.686 5.035 4.350 -0.001 0.000 0.290 78 T C -0.734 173.998 174.700 0.053 0.000 1.000 78 T CA -0.524 61.578 62.100 0.004 0.000 0.978 78 T CB 0.589 69.443 68.868 -0.023 0.000 0.997 78 T HN 0.467 nan 8.240 nan 0.000 0.443 79 I N 4.366 124.963 120.570 0.045 0.000 2.433 79 I HA 0.695 4.865 4.170 -0.001 0.000 0.292 79 I C -0.487 175.658 176.117 0.047 0.000 1.001 79 I CA -1.348 59.989 61.300 0.062 0.000 1.119 79 I CB 2.003 40.022 38.000 0.032 0.000 1.289 79 I HN 0.526 nan 8.210 nan 0.000 0.438 80 V N 5.367 125.328 119.914 0.078 0.000 2.709 80 V HA 0.681 4.800 4.120 -0.001 0.000 0.308 80 V C -1.575 174.473 176.094 -0.077 0.000 1.062 80 V CA -0.117 62.203 62.300 0.034 0.000 0.901 80 V CB 2.296 34.183 31.823 0.106 0.000 1.003 80 V HN 0.937 nan 8.190 nan 0.000 0.425 81 D N 3.111 123.372 120.400 -0.232 0.000 2.523 81 D HA 0.580 5.219 4.640 -0.001 0.000 0.236 81 D C -0.195 175.724 176.300 -0.636 0.000 1.094 81 D CA -0.130 53.572 54.000 -0.497 0.000 0.942 81 D CB 2.109 42.699 40.800 -0.349 0.000 1.447 81 D HN 0.561 nan 8.370 nan 0.000 0.479 82 S N -0.676 114.473 115.700 -0.919 0.000 2.506 82 S HA 0.466 4.935 4.470 -0.001 0.000 0.245 82 S C 0.871 175.245 174.600 -0.376 0.000 1.088 82 S CA -0.727 57.097 58.200 -0.627 0.000 1.099 82 S CB -0.177 62.576 63.200 -0.744 0.000 0.805 82 S HN 0.673 nan 8.310 nan 0.000 0.461 83 G N 1.149 109.751 108.800 -0.330 0.000 2.525 83 G HA2 0.393 4.352 3.960 -0.001 0.000 0.276 83 G HA3 0.393 4.352 3.960 -0.001 0.000 0.276 83 G C 0.716 175.540 174.900 -0.126 0.000 1.388 83 G CA -0.633 44.325 45.100 -0.237 0.000 1.050 83 G HN 0.443 nan 8.290 nan 0.000 0.520 84 I N -0.380 120.142 120.570 -0.080 0.000 2.614 84 I HA 0.181 4.351 4.170 -0.001 0.000 0.258 84 I C 1.331 177.491 176.117 0.071 0.000 1.189 84 I CA 1.451 62.759 61.300 0.013 0.000 1.462 84 I CB -0.543 37.461 38.000 0.006 0.000 1.092 84 I HN 0.954 nan 8.210 nan 0.000 0.442 85 G N 1.115 109.893 108.800 -0.036 0.000 2.828 85 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.463 85 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.463 85 G C -0.525 174.302 174.900 -0.122 0.000 1.394 85 G CA -0.232 44.853 45.100 -0.026 0.000 0.862 85 G HN 0.254 nan 8.290 nan 0.000 0.540 86 M N 0.878 120.429 119.600 -0.083 0.000 2.393 86 M HA 0.498 4.977 4.480 -0.001 0.000 0.316 86 M C 0.816 177.089 176.300 -0.044 0.000 1.087 86 M CA -0.363 54.845 55.300 -0.153 0.000 0.937 86 M CB 2.290 34.787 32.600 -0.172 0.000 1.668 86 M HN 1.090 nan 8.290 nan 0.000 0.438 87 T N -0.904 113.592 114.554 -0.098 0.000 2.788 87 T HA 0.215 4.564 4.350 -0.001 0.000 0.287 87 T C 1.018 175.627 174.700 -0.151 0.000 1.007 87 T CA -0.299 61.790 62.100 -0.018 0.000 1.005 87 T CB 1.074 69.946 68.868 0.007 0.000 1.012 87 T HN 0.873 nan 8.240 nan 0.000 0.530 88 K N 0.427 120.632 120.400 -0.324 0.000 2.057 88 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 88 K C 2.453 178.895 176.600 -0.265 0.000 1.049 88 K CA 1.608 57.573 56.287 -0.537 0.000 0.931 88 K CB -0.676 31.200 32.500 -1.039 0.000 0.714 88 K HN 0.573 nan 8.250 nan 0.000 0.440 89 S N 0.966 116.555 115.700 -0.186 0.000 2.370 89 S HA -0.153 4.316 4.470 -0.001 0.000 0.226 89 S C 1.277 175.796 174.600 -0.135 0.000 1.033 89 S CA 1.777 59.902 58.200 -0.125 0.000 1.011 89 S CB -0.346 62.807 63.200 -0.078 0.000 0.852 89 S HN 0.388 nan 8.310 nan 0.000 0.457 90 D N 1.161 121.471 120.400 -0.149 0.000 2.117 90 D HA -0.049 4.591 4.640 -0.001 0.000 0.197 90 D C 1.968 178.151 176.300 -0.195 0.000 0.987 90 D CA 0.743 54.641 54.000 -0.171 0.000 0.829 90 D CB -0.454 40.226 40.800 -0.201 0.000 0.961 90 D HN 0.344 nan 8.370 nan 0.000 0.460 91 L N 0.400 121.515 121.223 -0.181 0.000 1.989 91 L HA -0.181 4.159 4.340 -0.001 0.000 0.211 91 L C 2.492 179.288 176.870 -0.123 0.000 1.071 91 L CA 0.898 55.639 54.840 -0.165 0.000 0.749 91 L CB -0.461 41.588 42.059 -0.015 0.000 0.890 91 L HN -0.025 nan 8.230 nan 0.000 0.431 92 V N -0.249 119.587 119.914 -0.131 0.000 2.594 92 V HA -0.236 3.883 4.120 -0.001 0.000 0.253 92 V C 2.028 178.053 176.094 -0.115 0.000 1.069 92 V CA 1.605 63.780 62.300 -0.209 0.000 1.082 92 V CB -0.681 30.844 31.823 -0.497 0.000 0.680 92 V HN 0.476 nan 8.190 nan 0.000 0.469 93 N N 0.171 118.798 118.700 -0.122 0.000 2.336 93 N HA 0.005 4.745 4.740 -0.001 0.000 0.177 93 N C 1.627 177.085 175.510 -0.087 0.000 1.018 93 N CA 1.141 54.143 53.050 -0.081 0.000 0.878 93 N CB -0.114 38.325 38.487 -0.080 0.000 0.997 93 N HN 0.634 nan 8.380 nan 0.000 0.433 94 N N -0.153 118.447 118.700 -0.167 0.000 2.436 94 N HA 0.166 4.906 4.740 -0.001 0.000 0.178 94 N C 0.321 175.660 175.510 -0.286 0.000 1.026 94 N CA 0.129 53.053 53.050 -0.210 0.000 0.880 94 N CB 0.553 38.874 38.487 -0.278 0.000 1.061 94 N HN 0.005 nan 8.380 nan 0.000 0.434 95 L N 0.923 121.875 121.223 -0.451 0.000 2.955 95 L HA 0.305 4.645 4.340 -0.001 0.000 0.238 95 L C 0.756 177.523 176.870 -0.172 0.000 1.359 95 L CA -0.055 54.398 54.840 -0.645 0.000 1.214 95 L CB -0.150 41.035 42.059 -1.456 0.000 1.600 95 L HN 0.380 nan 8.230 nan 0.000 0.442 96 G N -1.208 107.658 108.800 0.111 0.000 2.738 96 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.195 96 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.195 96 G C 0.825 175.979 174.900 0.422 0.000 1.001 96 G CA 0.199 45.560 45.100 0.434 0.000 0.759 96 G HN 0.217 nan 8.290 nan 0.000 0.494 97 T N 0.703 115.415 114.554 0.264 0.000 3.010 97 T HA 0.378 4.728 4.350 -0.001 0.000 0.252 97 T C 0.749 175.540 174.700 0.151 0.000 1.047 97 T CA 0.622 62.862 62.100 0.232 0.000 1.140 97 T CB 0.047 69.008 68.868 0.155 0.000 0.885 97 T HN 0.108 nan 8.240 nan 0.000 0.464 98 I N 1.904 122.538 120.570 0.107 0.000 2.392 98 I HA 0.520 4.690 4.170 -0.001 0.000 0.295 98 I C 0.125 176.295 176.117 0.088 0.000 0.985 98 I CA -1.598 59.747 61.300 0.075 0.000 1.221 98 I CB 0.908 38.930 38.000 0.037 0.000 1.366 98 I HN 0.009 nan 8.210 nan 0.000 0.467 99 A N 7.626 130.491 122.820 0.075 0.000 2.322 99 A HA 0.513 4.833 4.320 -0.001 0.000 0.327 99 A C 0.480 178.096 177.584 0.054 0.000 1.394 99 A CA -0.645 51.432 52.037 0.067 0.000 0.921 99 A CB 0.150 19.183 19.000 0.055 0.000 1.153 99 A HN 0.713 nan 8.150 nan 0.000 0.523 100 R N 1.180 121.715 120.500 0.058 0.000 2.861 100 R HA 0.082 4.422 4.340 -0.001 0.000 0.268 100 R C 1.487 177.820 176.300 0.054 0.000 1.027 100 R CA 0.559 56.688 56.100 0.049 0.000 1.163 100 R CB 0.400 30.728 30.300 0.047 0.000 1.060 100 R HN 0.852 nan 8.270 nan 0.000 0.483 101 S N 0.427 116.159 115.700 0.054 0.000 2.382 101 S HA -0.147 4.323 4.470 -0.001 0.000 0.228 101 S C 2.032 176.683 174.600 0.085 0.000 1.027 101 S CA 1.017 59.253 58.200 0.060 0.000 0.991 101 S CB -0.486 62.748 63.200 0.057 0.000 0.823 101 S HN 0.873 nan 8.310 nan 0.000 0.469 102 G N 1.513 110.386 108.800 0.123 0.000 2.498 102 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.219 102 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.219 102 G C 1.298 176.268 174.900 0.117 0.000 1.119 102 G CA 1.349 46.574 45.100 0.207 0.000 0.766 102 G HN 0.537 nan 8.290 nan 0.000 0.552 103 T N 0.479 115.082 114.554 0.082 0.000 2.643 103 T HA -0.119 4.231 4.350 -0.001 0.000 0.264 103 T C 2.199 176.918 174.700 0.030 0.000 1.045 103 T CA 1.511 63.650 62.100 0.065 0.000 1.155 103 T CB -0.168 68.719 68.868 0.033 0.000 0.863 103 T HN 0.388 nan 8.240 nan 0.000 0.420 104 K N 1.143 121.546 120.400 0.004 0.000 2.002 104 K HA -0.174 4.146 4.320 -0.001 0.000 0.209 104 K C 2.768 179.322 176.600 -0.076 0.000 1.048 104 K CA 1.897 58.166 56.287 -0.030 0.000 0.930 104 K CB -0.409 32.084 32.500 -0.012 0.000 0.714 104 K HN 0.421 nan 8.250 nan 0.000 0.438 105 E N 1.041 121.205 120.200 -0.060 0.000 2.086 105 E HA -0.283 4.067 4.350 -0.001 0.000 0.205 105 E C 1.682 178.029 176.600 -0.421 0.000 1.027 105 E CA 1.870 58.198 56.400 -0.120 0.000 0.830 105 E CB -1.288 28.447 29.700 0.058 0.000 0.751 105 E HN 0.494 nan 8.360 nan 0.000 0.456 106 F N 0.628 120.063 119.950 -0.859 0.000 2.065 106 F HA -0.166 4.361 4.527 -0.001 0.000 0.298 106 F C 2.578 178.073 175.800 -0.507 0.000 1.112 106 F CA 2.432 59.770 58.000 -1.103 0.000 1.212 106 F CB -0.561 38.053 39.000 -0.645 0.000 0.975 106 F HN 0.207 nan 8.300 nan 0.000 0.476 107 M N -0.048 119.284 119.600 -0.446 0.000 2.108 107 M HA -0.237 4.243 4.480 -0.001 0.000 0.261 107 M C 2.141 178.243 176.300 -0.330 0.000 1.066 107 M CA 2.058 57.086 55.300 -0.453 0.000 1.107 107 M CB -0.587 31.872 32.600 -0.236 0.000 1.356 107 M HN 0.194 nan 8.290 nan 0.000 0.406 108 E N 0.287 120.346 120.200 -0.236 0.000 2.049 108 E HA -0.225 4.125 4.350 -0.001 0.000 0.198 108 E C 2.066 178.568 176.600 -0.164 0.000 1.007 108 E CA 1.562 57.868 56.400 -0.157 0.000 0.809 108 E CB -0.239 29.398 29.700 -0.104 0.000 0.749 108 E HN 0.529 nan 8.360 nan 0.000 0.450 109 A N 1.126 123.823 122.820 -0.204 0.000 1.917 109 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 109 A C 2.201 179.698 177.584 -0.145 0.000 1.182 109 A CA 1.229 53.191 52.037 -0.124 0.000 0.633 109 A CB -0.769 18.178 19.000 -0.088 0.000 0.819 109 A HN 0.219 nan 8.150 nan 0.000 0.448 110 L N -1.058 119.972 121.223 -0.321 0.000 2.012 110 L HA -0.259 4.080 4.340 -0.001 0.000 0.210 110 L C 3.069 179.858 176.870 -0.135 0.000 1.073 110 L CA 1.506 56.168 54.840 -0.296 0.000 0.748 110 L CB -0.480 41.260 42.059 -0.531 0.000 0.891 110 L HN 0.485 nan 8.230 nan 0.000 0.431 111 A N -0.661 122.076 122.820 -0.138 0.000 1.968 111 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 111 A C 2.163 179.718 177.584 -0.047 0.000 1.169 111 A CA 1.178 53.169 52.037 -0.078 0.000 0.638 111 A CB -0.511 18.441 19.000 -0.079 0.000 0.812 111 A HN 0.427 nan 8.150 nan 0.000 0.446 112 A N -1.126 121.665 122.820 -0.048 0.000 2.258 112 A HA 0.403 4.723 4.320 -0.001 0.000 0.206 112 A C 1.538 179.122 177.584 -0.001 0.000 1.222 112 A CA 1.042 53.068 52.037 -0.019 0.000 0.822 112 A CB -1.297 17.696 19.000 -0.012 0.000 0.804 112 A HN 1.887 nan 8.150 nan 0.000 0.483 113 G N -2.072 106.727 108.800 -0.002 0.000 2.165 113 G HA2 0.150 4.110 3.960 -0.001 0.000 0.226 113 G HA3 0.150 4.110 3.960 -0.001 0.000 0.226 113 G C 0.318 175.242 174.900 0.040 0.000 1.035 113 G CA 0.259 45.371 45.100 0.020 0.000 0.744 113 G HN 1.501 nan 8.290 nan 0.000 0.501 114 A N -0.679 122.165 122.820 0.040 0.000 2.272 114 A HA 0.695 5.015 4.320 -0.001 0.000 0.275 114 A C 0.268 177.909 177.584 0.095 0.000 1.096 114 A CA 0.343 52.431 52.037 0.084 0.000 0.822 114 A CB 0.708 19.785 19.000 0.127 0.000 1.088 114 A HN 0.513 nan 8.150 nan 0.000 0.495 115 D N -0.577 119.899 120.400 0.125 0.000 2.163 115 D HA 0.274 4.914 4.640 -0.001 0.000 0.248 115 D C 0.817 177.199 176.300 0.138 0.000 1.035 115 D CA -0.232 53.839 54.000 0.118 0.000 0.872 115 D CB 1.718 42.575 40.800 0.095 0.000 1.183 115 D HN 0.122 nan 8.370 nan 0.000 0.445 116 V N 3.121 123.066 119.914 0.051 0.000 2.720 116 V HA -0.196 3.924 4.120 -0.001 0.000 0.256 116 V C 1.890 178.019 176.094 0.058 0.000 1.082 116 V CA 2.532 64.820 62.300 -0.020 0.000 1.101 116 V CB -0.611 30.892 31.823 -0.532 0.000 0.693 116 V HN 0.719 nan 8.190 nan 0.000 0.479 117 S N -0.770 114.956 115.700 0.043 0.000 2.500 117 S HA -0.155 4.315 4.470 -0.001 0.000 0.239 117 S C 1.647 176.265 174.600 0.030 0.000 0.989 117 S CA 1.556 59.771 58.200 0.024 0.000 0.951 117 S CB -0.535 62.684 63.200 0.032 0.000 0.759 117 S HN 0.641 nan 8.310 nan 0.000 0.523 118 M N 0.652 120.319 119.600 0.113 0.000 2.618 118 M HA 0.293 4.772 4.480 -0.001 0.000 0.240 118 M C 1.785 178.086 176.300 0.003 0.000 1.123 118 M CA 0.307 55.676 55.300 0.115 0.000 1.060 118 M CB -0.368 32.415 32.600 0.305 0.000 1.535 118 M HN 0.344 nan 8.290 nan 0.000 0.507 119 I N 0.552 121.013 120.570 -0.182 0.000 2.423 119 I HA -0.226 3.943 4.170 -0.001 0.000 0.254 119 I C 1.998 177.889 176.117 -0.377 0.000 1.151 119 I CA 1.398 62.281 61.300 -0.695 0.000 1.421 119 I CB -0.129 37.603 38.000 -0.446 0.000 1.079 119 I HN 0.317 nan 8.210 nan 0.000 0.431 120 G N -0.121 108.562 108.800 -0.195 0.000 2.404 120 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.214 120 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.214 120 G C 1.386 176.199 174.900 -0.144 0.000 1.189 120 G CA 0.280 45.294 45.100 -0.143 0.000 0.789 120 G HN 0.477 nan 8.290 nan 0.000 0.533 121 Q N -0.670 119.024 119.800 -0.176 0.000 2.364 121 Q HA -0.006 4.334 4.340 -0.001 0.000 0.209 121 Q C 1.412 177.210 176.000 -0.337 0.000 0.977 121 Q CA 0.654 56.298 55.803 -0.265 0.000 0.885 121 Q CB -0.122 28.408 28.738 -0.347 0.000 0.941 121 Q HN 0.543 nan 8.270 nan 0.000 0.464 122 F N -0.707 119.145 119.950 -0.164 0.000 2.664 122 F HA 0.273 4.800 4.527 -0.000 0.000 0.303 122 F C 1.321 177.051 175.800 -0.117 0.000 1.092 122 F CA 0.392 58.314 58.000 -0.131 0.000 1.305 122 F CB 0.885 39.789 39.000 -0.160 0.000 1.054 122 F HN 0.094 nan 8.300 nan 0.000 0.565 123 G N 0.604 109.411 108.800 0.012 0.000 2.137 123 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.237 123 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.237 123 G C 0.378 175.298 174.900 0.032 0.000 1.002 123 G CA 0.394 45.499 45.100 0.008 0.000 0.702 123 G HN 0.646 nan 8.290 nan 0.000 0.515 124 V N -2.902 117.020 119.914 0.013 0.000 2.925 124 V HA 0.707 4.826 4.120 -0.001 0.000 0.361 124 V C 1.796 177.947 176.094 0.095 0.000 1.361 124 V CA 0.823 63.205 62.300 0.137 0.000 1.184 124 V CB -0.009 31.911 31.823 0.162 0.000 1.245 124 V HN 0.875 nan 8.190 nan 0.000 0.575 125 G N 1.063 109.851 108.800 -0.020 0.000 2.469 125 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.220 125 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.220 125 G C 1.125 175.990 174.900 -0.059 0.000 1.136 125 G CA 1.493 46.556 45.100 -0.061 0.000 0.759 125 G HN 0.662 nan 8.290 nan 0.000 0.562 126 F N 0.975 120.764 119.950 -0.267 0.000 2.120 126 F HA -0.161 4.366 4.527 -0.001 0.000 0.300 126 F C 2.205 177.791 175.800 -0.358 0.000 1.095 126 F CA 1.303 59.051 58.000 -0.420 0.000 1.249 126 F CB -0.243 38.328 39.000 -0.714 0.000 0.995 126 F HN 0.240 nan 8.300 nan 0.000 0.480 127 Y N 0.428 120.649 120.300 -0.132 0.000 2.583 127 Y HA -0.038 4.512 4.550 -0.001 0.000 0.293 127 Y C 2.758 178.582 175.900 -0.127 0.000 1.157 127 Y CA 0.681 58.706 58.100 -0.126 0.000 1.315 127 Y CB -1.207 37.301 38.460 0.080 0.000 1.021 127 Y HN 0.219 nan 8.280 nan 0.000 0.536 128 S N 0.012 115.682 115.700 -0.050 0.000 2.440 128 S HA -0.267 4.203 4.470 -0.001 0.000 0.238 128 S C 2.236 176.757 174.600 -0.133 0.000 1.010 128 S CA 0.802 58.969 58.200 -0.055 0.000 0.972 128 S CB -0.605 62.561 63.200 -0.057 0.000 0.774 128 S HN 0.414 nan 8.310 nan 0.000 0.501 129 A N 0.757 123.383 122.820 -0.323 0.000 1.978 129 A HA -0.019 4.301 4.320 -0.001 0.000 0.220 129 A C 1.821 179.107 177.584 -0.498 0.000 1.170 129 A CA 1.303 53.038 52.037 -0.504 0.000 0.636 129 A CB -1.092 17.452 19.000 -0.761 0.000 0.810 129 A HN 0.698 nan 8.150 nan 0.000 0.448 130 Y N -0.174 120.024 120.300 -0.170 0.000 2.578 130 Y HA 0.086 4.636 4.550 -0.000 0.000 0.297 130 Y C 1.863 177.725 175.900 -0.063 0.000 1.176 130 Y CA 0.195 58.246 58.100 -0.082 0.000 1.315 130 Y CB -0.298 38.159 38.460 -0.005 0.000 1.031 130 Y HN 0.205 nan 8.280 nan 0.000 0.524 131 L N -0.610 120.614 121.223 0.003 0.000 2.079 131 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 131 L C 2.004 178.849 176.870 -0.043 0.000 1.081 131 L CA 1.579 56.422 54.840 0.005 0.000 0.752 131 L CB -0.395 41.650 42.059 -0.024 0.000 0.896 131 L HN 0.319 nan 8.230 nan 0.000 0.433 132 V N -5.398 114.385 119.914 -0.218 0.000 3.548 132 V HA 0.503 4.623 4.120 -0.001 0.000 0.279 132 V C 0.646 176.626 176.094 -0.190 0.000 1.446 132 V CA 0.028 62.186 62.300 -0.236 0.000 1.023 132 V CB 0.105 31.582 31.823 -0.576 0.000 0.820 132 V HN 0.104 nan 8.190 nan 0.000 0.438 133 A N 1.321 124.019 122.820 -0.204 0.000 2.337 133 A HA 0.763 5.083 4.320 -0.001 0.000 0.331 133 A C 0.758 178.402 177.584 0.101 0.000 1.137 133 A CA 0.138 52.114 52.037 -0.102 0.000 0.807 133 A CB 1.357 20.209 19.000 -0.246 0.000 1.250 133 A HN 0.539 nan 8.150 nan 0.000 0.468 134 E N 0.581 120.879 120.200 0.163 0.000 2.389 134 E HA 0.162 4.511 4.350 -0.001 0.000 0.199 134 E C 0.589 177.369 176.600 0.299 0.000 0.978 134 E CA -0.057 56.475 56.400 0.220 0.000 0.912 134 E CB 0.328 30.115 29.700 0.145 0.000 0.907 134 E HN 0.547 nan 8.360 nan 0.000 0.494 135 R N 0.924 121.606 120.500 0.304 0.000 2.564 135 R HA 0.455 4.794 4.340 -0.001 0.000 0.284 135 R C -1.978 174.552 176.300 0.382 0.000 1.031 135 R CA -0.584 55.731 56.100 0.359 0.000 0.904 135 R CB 2.335 32.743 30.300 0.179 0.000 1.199 135 R HN -0.014 nan 8.270 nan 0.000 0.443 136 V N 4.453 124.607 119.914 0.399 0.000 2.555 136 V HA 0.514 4.634 4.120 -0.001 0.000 0.302 136 V C -0.755 175.623 176.094 0.472 0.000 1.038 136 V CA -0.745 61.731 62.300 0.294 0.000 0.887 136 V CB 2.024 33.864 31.823 0.028 0.000 0.991 136 V HN 0.567 nan 8.190 nan 0.000 0.434 137 V N 5.304 125.455 119.914 0.395 0.000 2.340 137 V HA 0.322 4.442 4.120 -0.001 0.000 0.277 137 V C -0.219 176.075 176.094 0.333 0.000 1.017 137 V CA -0.482 62.063 62.300 0.408 0.000 0.820 137 V CB 1.759 33.807 31.823 0.375 0.000 1.028 137 V HN 0.609 nan 8.190 nan 0.000 0.436 138 V N 4.442 124.616 119.914 0.433 0.000 2.461 138 V HA 0.503 4.623 4.120 -0.001 0.000 0.275 138 V C 0.547 176.787 176.094 0.244 0.000 1.047 138 V CA 0.182 62.643 62.300 0.269 0.000 0.955 138 V CB 1.842 33.757 31.823 0.152 0.000 0.988 138 V HN 0.908 nan 8.190 nan 0.000 0.471 139 T N 3.070 117.717 114.554 0.156 0.000 2.841 139 T HA 0.619 4.969 4.350 -0.001 0.000 0.285 139 T C -0.652 174.106 174.700 0.097 0.000 0.991 139 T CA -0.370 61.817 62.100 0.145 0.000 0.966 139 T CB 1.573 70.518 68.868 0.128 0.000 0.962 139 T HN 0.765 nan 8.240 nan 0.000 0.438 140 T N 2.739 117.360 114.554 0.111 0.000 2.916 140 T HA 0.694 5.043 4.350 -0.001 0.000 0.305 140 T C -1.796 172.971 174.700 0.111 0.000 1.119 140 T CA -0.754 61.391 62.100 0.075 0.000 1.008 140 T CB 1.647 70.535 68.868 0.034 0.000 1.129 140 T HN 0.821 nan 8.240 nan 0.000 0.480 141 K N 2.514 122.965 120.400 0.086 0.000 2.541 141 K HA 0.539 4.859 4.320 -0.001 0.000 0.250 141 K C -1.691 174.983 176.600 0.124 0.000 0.950 141 K CA -0.663 55.688 56.287 0.107 0.000 0.805 141 K CB 0.928 33.466 32.500 0.064 0.000 1.166 141 K HN 0.724 nan 8.250 nan 0.000 0.430 142 H N 3.132 122.222 119.070 0.034 0.000 2.472 142 H HA 0.433 4.989 4.556 -0.001 0.000 0.338 142 H C 0.521 175.860 175.328 0.018 0.000 1.133 142 H CA -0.375 55.678 56.048 0.009 0.000 1.216 142 H CB 1.190 30.950 29.762 -0.002 0.000 1.497 142 H HN 0.725 nan 8.280 nan 0.000 0.500 143 N N 2.904 121.263 118.700 -0.568 0.000 2.111 143 N HA -0.216 4.524 4.740 -0.001 0.000 0.197 143 N C 0.330 175.626 175.510 -0.358 0.000 1.011 143 N CA 1.857 54.652 53.050 -0.424 0.000 0.880 143 N CB 0.056 38.310 38.487 -0.388 0.000 1.031 143 N HN 0.691 nan 8.380 nan 0.000 0.444 144 D N -0.093 119.989 120.400 -0.530 0.000 2.347 144 D HA 0.044 4.684 4.640 -0.001 0.000 0.213 144 D C 0.355 176.657 176.300 0.003 0.000 0.985 144 D CA 0.740 54.650 54.000 -0.151 0.000 0.879 144 D CB 0.159 40.949 40.800 -0.017 0.000 0.919 144 D HN 0.238 nan 8.370 nan 0.000 0.526 145 D N -0.635 119.793 120.400 0.048 0.000 2.714 145 D HA 0.279 4.919 4.640 -0.001 0.000 0.278 145 D C -0.374 176.015 176.300 0.147 0.000 1.102 145 D CA -0.515 53.568 54.000 0.139 0.000 1.108 145 D CB 1.660 42.577 40.800 0.196 0.000 1.444 145 D HN -0.234 nan 8.370 nan 0.000 0.568 146 E N -0.192 120.146 120.200 0.231 0.000 2.302 146 E HA 0.244 4.593 4.350 -0.001 0.000 0.255 146 E C -0.425 176.282 176.600 0.177 0.000 1.099 146 E CA -0.642 55.833 56.400 0.125 0.000 0.929 146 E CB 0.976 30.679 29.700 0.006 0.000 1.203 146 E HN 0.222 nan 8.360 nan 0.000 0.459 147 Q N 0.804 120.627 119.800 0.038 0.000 2.313 147 Q HA 0.131 4.471 4.340 -0.001 0.000 0.266 147 Q C -1.566 174.423 176.000 -0.017 0.000 0.989 147 Q CA 0.398 56.242 55.803 0.067 0.000 0.890 147 Q CB 0.355 29.106 28.738 0.021 0.000 1.200 147 Q HN 0.376 nan 8.270 nan 0.000 0.396 148 Y N 1.139 121.486 120.300 0.079 0.000 2.634 148 Y HA 0.608 5.158 4.550 -0.001 0.000 0.340 148 Y C -0.763 175.214 175.900 0.128 0.000 1.058 148 Y CA -1.035 57.127 58.100 0.103 0.000 1.081 148 Y CB 2.133 40.663 38.460 0.117 0.000 1.295 148 Y HN 0.280 nan 8.280 nan 0.000 0.487 149 V N 0.947 121.061 119.914 0.333 0.000 2.482 149 V HA 0.157 4.277 4.120 -0.001 0.000 0.295 149 V C -1.408 174.910 176.094 0.372 0.000 1.026 149 V CA -1.013 61.466 62.300 0.298 0.000 0.856 149 V CB 1.422 33.371 31.823 0.210 0.000 1.001 149 V HN 0.765 nan 8.190 nan 0.000 0.424 150 W N 4.847 126.264 121.300 0.194 0.000 2.351 150 W HA 0.661 5.321 4.660 -0.001 0.000 0.311 150 W C -0.018 176.649 176.519 0.246 0.000 1.168 150 W CA -0.002 57.480 57.345 0.229 0.000 1.200 150 W CB 1.016 30.557 29.460 0.136 0.000 1.221 150 W HN 0.686 nan 8.180 nan 0.000 0.519 151 E N 4.784 124.957 120.200 -0.045 0.000 2.308 151 E HA 0.530 4.879 4.350 -0.001 0.000 0.275 151 E C -1.693 174.693 176.600 -0.357 0.000 0.890 151 E CA -0.669 55.723 56.400 -0.014 0.000 0.754 151 E CB 2.053 31.808 29.700 0.092 0.000 1.207 151 E HN 0.272 nan 8.360 nan 0.000 0.426 152 S N 2.645 118.277 115.700 -0.114 0.000 2.550 152 S HA 0.254 4.724 4.470 -0.001 0.000 0.270 152 S C -0.778 173.991 174.600 0.281 0.000 1.145 152 S CA -0.418 57.799 58.200 0.027 0.000 0.852 152 S CB 1.810 65.030 63.200 0.032 0.000 1.119 152 S HN 0.639 nan 8.310 nan 0.000 0.465 153 Q N 1.627 121.535 119.800 0.179 0.000 2.159 153 Q HA 0.452 4.792 4.340 -0.001 0.000 0.217 153 Q C 0.676 176.681 176.000 0.007 0.000 0.818 153 Q CA 0.373 56.267 55.803 0.152 0.000 1.008 153 Q CB 1.042 29.841 28.738 0.101 0.000 1.148 153 Q HN 1.193 nan 8.270 nan 0.000 0.491 154 A N 0.007 122.811 122.820 -0.027 0.000 3.021 154 A HA -0.184 4.136 4.320 -0.001 0.000 0.257 154 A C 1.096 178.696 177.584 0.026 0.000 1.277 154 A CA 0.748 52.691 52.037 -0.156 0.000 1.012 154 A CB -2.129 16.579 19.000 -0.488 0.000 1.147 154 A HN 0.516 nan 8.150 nan 0.000 0.861 155 G N -1.287 107.576 108.800 0.105 0.000 3.414 155 G HA2 0.519 4.478 3.960 -0.001 0.000 0.258 155 G HA3 0.519 4.478 3.960 -0.001 0.000 0.258 155 G C 1.715 176.698 174.900 0.138 0.000 1.348 155 G CA 1.304 46.458 45.100 0.089 0.000 1.319 155 G HN 2.308 nan 8.290 nan 0.000 0.555 156 G N -0.807 108.148 108.800 0.258 0.000 2.179 156 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.260 156 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.260 156 G C 0.493 175.573 174.900 0.300 0.000 0.977 156 G CA 0.831 46.118 45.100 0.312 0.000 0.641 156 G HN 1.864 nan 8.290 nan 0.000 0.533 157 S N -0.998 114.800 115.700 0.163 0.000 2.625 157 S HA 0.906 5.376 4.470 -0.001 0.000 0.271 157 S C -0.750 173.661 174.600 -0.315 0.000 1.161 157 S CA -0.221 57.849 58.200 -0.216 0.000 0.820 157 S CB 2.418 65.520 63.200 -0.163 0.000 1.137 157 S HN 1.807 nan 8.310 nan 0.000 0.470 158 F N -1.183 118.420 119.950 -0.578 0.000 2.685 158 F HA 0.887 5.414 4.527 -0.001 0.000 0.315 158 F C -0.699 174.908 175.800 -0.321 0.000 1.126 158 F CA -0.431 57.225 58.000 -0.572 0.000 0.950 158 F CB 1.378 39.802 39.000 -0.961 0.000 1.360 158 F HN 0.886 nan 8.300 nan 0.000 0.469 159 T N -0.058 114.362 114.554 -0.224 0.000 2.863 159 T HA 0.783 5.133 4.350 -0.001 0.000 0.285 159 T C -1.611 173.148 174.700 0.099 0.000 1.009 159 T CA -0.688 61.349 62.100 -0.106 0.000 0.989 159 T CB 1.578 70.400 68.868 -0.076 0.000 1.004 159 T HN 0.762 nan 8.240 nan 0.000 0.455 160 V N 3.147 123.207 119.914 0.243 0.000 2.495 160 V HA 0.723 4.842 4.120 -0.001 0.000 0.298 160 V C -0.105 176.169 176.094 0.301 0.000 1.031 160 V CA -0.544 61.967 62.300 0.351 0.000 0.871 160 V CB 1.939 34.027 31.823 0.441 0.000 0.988 160 V HN 1.205 nan 8.190 nan 0.000 0.432 161 T N 3.939 118.683 114.554 0.318 0.000 2.912 161 T HA 0.466 4.816 4.350 -0.001 0.000 0.299 161 T C -0.413 174.388 174.700 0.168 0.000 1.052 161 T CA -0.725 61.507 62.100 0.218 0.000 0.996 161 T CB 1.871 70.811 68.868 0.119 0.000 1.070 161 T HN 0.727 nan 8.240 nan 0.000 0.465 162 R N 1.743 122.231 120.500 -0.020 0.000 2.491 162 R HA 0.242 4.582 4.340 -0.001 0.000 0.283 162 R C -0.548 175.635 176.300 -0.195 0.000 1.072 162 R CA -0.224 55.638 56.100 -0.398 0.000 1.048 162 R CB 0.352 30.375 30.300 -0.461 0.000 0.983 162 R HN 0.461 nan 8.270 nan 0.000 0.450 163 D N 2.233 122.508 120.400 -0.208 0.000 2.295 163 D HA 0.101 4.741 4.640 -0.001 0.000 0.248 163 D C 0.177 176.432 176.300 -0.076 0.000 1.154 163 D CA 0.048 54.000 54.000 -0.081 0.000 0.857 163 D CB 1.590 42.372 40.800 -0.030 0.000 1.117 163 D HN 0.744 nan 8.370 nan 0.000 0.468 164 T N -0.869 113.660 114.554 -0.042 0.000 3.272 164 T HA -0.029 4.321 4.350 -0.001 0.000 0.247 164 T C 1.866 176.559 174.700 -0.013 0.000 0.990 164 T CA 0.565 62.646 62.100 -0.032 0.000 1.213 164 T CB -0.644 68.206 68.868 -0.030 0.000 1.124 164 T HN 0.276 nan 8.240 nan 0.000 0.401 165 S N 2.145 117.843 115.700 -0.004 0.000 2.419 165 S HA 0.159 4.628 4.470 -0.001 0.000 0.235 165 S C 1.453 176.059 174.600 0.010 0.000 1.019 165 S CA 0.563 58.766 58.200 0.005 0.000 0.982 165 S CB -1.443 61.764 63.200 0.012 0.000 0.789 165 S HN 0.881 nan 8.310 nan 0.000 0.490 166 G N 0.770 109.578 108.800 0.013 0.000 2.606 166 G HA2 0.351 4.311 3.960 -0.001 0.000 0.252 166 G HA3 0.351 4.311 3.960 -0.001 0.000 0.252 166 G C -0.654 174.255 174.900 0.014 0.000 1.206 166 G CA -0.652 44.461 45.100 0.021 0.000 0.861 166 G HN 0.497 nan 8.290 nan 0.000 0.561 167 E N 0.241 120.450 120.200 0.016 0.000 2.290 167 E HA 0.097 4.447 4.350 -0.001 0.000 0.277 167 E C -0.090 176.518 176.600 0.013 0.000 1.035 167 E CA -0.437 55.969 56.400 0.009 0.000 0.873 167 E CB 0.426 30.129 29.700 0.005 0.000 1.029 167 E HN 0.294 nan 8.360 nan 0.000 0.419 168 Q N 3.913 123.719 119.800 0.010 0.000 2.288 168 Q HA 0.222 4.561 4.340 -0.001 0.000 0.258 168 Q C -0.235 175.777 176.000 0.020 0.000 0.957 168 Q CA -0.126 55.685 55.803 0.013 0.000 0.919 168 Q CB 0.750 29.493 28.738 0.007 0.000 1.185 168 Q HN 0.493 nan 8.270 nan 0.000 0.408 169 L N 0.006 121.245 121.223 0.027 0.000 2.418 169 L HA 0.366 4.706 4.340 -0.001 0.000 0.265 169 L C 1.657 178.544 176.870 0.029 0.000 1.143 169 L CA -0.526 54.334 54.840 0.034 0.000 0.809 169 L CB 0.200 42.277 42.059 0.031 0.000 1.124 169 L HN 0.721 nan 8.230 nan 0.000 0.456 170 G N 0.930 109.752 108.800 0.036 0.000 2.404 170 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.215 170 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.215 170 G C 0.626 175.532 174.900 0.010 0.000 1.174 170 G CA 0.361 45.477 45.100 0.026 0.000 0.780 170 G HN 0.626 nan 8.290 nan 0.000 0.537 171 R N -2.059 118.441 120.500 -0.000 0.000 2.634 171 R HA 0.505 4.845 4.340 -0.001 0.000 0.263 171 R C -0.145 176.125 176.300 -0.050 0.000 1.060 171 R CA 0.250 56.341 56.100 -0.015 0.000 0.898 171 R CB 0.893 31.178 30.300 -0.024 0.000 1.253 171 R HN 0.851 nan 8.270 nan 0.000 0.461 172 G N 0.802 109.579 108.800 -0.039 0.000 2.378 172 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.198 172 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.198 172 G C -1.438 173.427 174.900 -0.059 0.000 1.223 172 G CA -0.314 44.733 45.100 -0.089 0.000 1.088 172 G HN 0.738 nan 8.290 nan 0.000 0.530 173 T N -0.080 114.423 114.554 -0.085 0.000 2.956 173 T HA 0.651 5.000 4.350 -0.001 0.000 0.312 173 T C -0.848 173.831 174.700 -0.034 0.000 1.151 173 T CA -0.626 61.444 62.100 -0.051 0.000 1.024 173 T CB 2.309 71.130 68.868 -0.078 0.000 1.140 173 T HN 0.718 nan 8.240 nan 0.000 0.473 174 K N 3.436 123.840 120.400 0.007 0.000 2.575 174 K HA 0.426 4.746 4.320 -0.001 0.000 0.236 174 K C -0.790 175.835 176.600 0.042 0.000 0.976 174 K CA -0.584 55.719 56.287 0.026 0.000 0.985 174 K CB 0.730 33.255 32.500 0.042 0.000 1.198 174 K HN 0.654 nan 8.250 nan 0.000 0.464 175 M N 3.910 123.527 119.600 0.028 0.000 2.144 175 M HA 0.224 4.704 4.480 -0.001 0.000 0.356 175 M C -0.427 175.877 176.300 0.007 0.000 1.217 175 M CA -0.806 54.516 55.300 0.036 0.000 1.087 175 M CB 1.564 34.174 32.600 0.016 0.000 1.609 175 M HN 0.119 nan 8.290 nan 0.000 0.467 176 V N 5.434 125.352 119.914 0.006 0.000 2.384 176 V HA 0.359 4.479 4.120 -0.001 0.000 0.287 176 V C -0.569 175.427 176.094 -0.163 0.000 1.020 176 V CA -0.729 61.508 62.300 -0.106 0.000 0.850 176 V CB 1.791 33.523 31.823 -0.150 0.000 0.987 176 V HN 0.577 nan 8.190 nan 0.000 0.436 177 L N 6.365 127.458 121.223 -0.216 0.000 2.262 177 L HA 0.449 4.789 4.340 -0.001 0.000 0.288 177 L C -0.535 176.194 176.870 -0.234 0.000 1.035 177 L CA -0.237 54.483 54.840 -0.200 0.000 0.820 177 L CB 0.518 42.446 42.059 -0.218 0.000 1.204 177 L HN 0.472 nan 8.230 nan 0.000 0.424 178 Y N 4.112 124.407 120.300 -0.008 0.000 2.539 178 Y HA 0.267 4.817 4.550 -0.001 0.000 0.352 178 Y C 0.453 176.354 175.900 0.003 0.000 1.004 178 Y CA -0.171 57.940 58.100 0.018 0.000 1.278 178 Y CB 0.223 38.711 38.460 0.046 0.000 1.136 178 Y HN 0.403 nan 8.280 nan 0.000 0.528 179 L N 4.803 126.083 121.223 0.095 0.000 2.397 179 L HA 0.182 4.521 4.340 -0.001 0.000 0.271 179 L C 0.397 177.316 176.870 0.083 0.000 1.148 179 L CA -0.450 54.420 54.840 0.050 0.000 0.825 179 L CB 0.603 42.693 42.059 0.052 0.000 1.117 179 L HN 0.565 nan 8.230 nan 0.000 0.456 180 K N 1.543 121.983 120.400 0.068 0.000 2.230 180 K HA 0.008 4.327 4.320 -0.001 0.000 0.253 180 K C 0.291 176.938 176.600 0.078 0.000 1.008 180 K CA -0.732 55.603 56.287 0.080 0.000 0.910 180 K CB 0.557 33.106 32.500 0.082 0.000 0.994 180 K HN 0.463 nan 8.250 nan 0.000 0.495 181 D N 1.778 122.221 120.400 0.072 0.000 2.088 181 D HA -0.204 4.435 4.640 -0.001 0.000 0.191 181 D C 1.411 177.746 176.300 0.059 0.000 0.992 181 D CA 1.801 55.838 54.000 0.061 0.000 0.831 181 D CB -0.456 40.375 40.800 0.052 0.000 0.973 181 D HN 0.672 nan 8.370 nan 0.000 0.447 182 D N 0.650 121.091 120.400 0.068 0.000 2.228 182 D HA -0.187 4.452 4.640 -0.001 0.000 0.203 182 D C 1.076 177.419 176.300 0.071 0.000 0.988 182 D CA 0.795 54.838 54.000 0.072 0.000 0.864 182 D CB -0.537 40.322 40.800 0.098 0.000 0.928 182 D HN 0.223 nan 8.370 nan 0.000 0.469 183 Q N -0.573 119.285 119.800 0.096 0.000 2.239 183 Q HA 0.157 4.496 4.340 -0.001 0.000 0.219 183 Q C 1.046 177.095 176.000 0.081 0.000 0.901 183 Q CA -0.153 55.733 55.803 0.138 0.000 0.949 183 Q CB 0.185 29.045 28.738 0.202 0.000 1.038 183 Q HN 0.261 nan 8.270 nan 0.000 0.458 184 M N 0.873 120.484 119.600 0.019 0.000 2.686 184 M HA -0.109 4.371 4.480 -0.001 0.000 0.246 184 M C 1.705 177.976 176.300 -0.049 0.000 1.096 184 M CA 0.847 56.155 55.300 0.013 0.000 1.076 184 M CB -0.075 32.535 32.600 0.015 0.000 1.504 184 M HN 0.308 nan 8.290 nan 0.000 0.524 185 E N -1.416 118.661 120.200 -0.205 0.000 2.358 185 E HA -0.183 4.167 4.350 -0.001 0.000 0.195 185 E C 0.383 176.803 176.600 -0.301 0.000 1.010 185 E CA 0.896 57.113 56.400 -0.304 0.000 0.856 185 E CB -0.350 29.090 29.700 -0.434 0.000 0.795 185 E HN 0.540 nan 8.360 nan 0.000 0.504 186 Y N 0.722 121.082 120.300 0.099 0.000 2.470 186 Y HA 0.231 4.781 4.550 -0.001 0.000 0.302 186 Y C 1.368 177.327 175.900 0.099 0.000 1.194 186 Y CA 0.169 58.347 58.100 0.130 0.000 1.271 186 Y CB 0.133 38.752 38.460 0.264 0.000 1.092 186 Y HN 0.067 nan 8.280 nan 0.000 0.513 187 L N -0.776 120.524 121.223 0.129 0.000 2.609 187 L HA 0.127 4.467 4.340 -0.001 0.000 0.230 187 L C 0.480 177.390 176.870 0.068 0.000 1.087 187 L CA 0.072 54.971 54.840 0.098 0.000 0.874 187 L CB 0.224 42.325 42.059 0.070 0.000 1.114 187 L HN 0.007 nan 8.230 nan 0.000 0.488 188 E N 0.919 121.147 120.200 0.046 0.000 2.354 188 E HA -0.063 4.287 4.350 -0.001 0.000 0.269 188 E C 0.534 177.158 176.600 0.040 0.000 1.036 188 E CA 0.028 56.446 56.400 0.030 0.000 0.876 188 E CB 1.374 31.078 29.700 0.007 0.000 1.009 188 E HN 0.174 nan 8.360 nan 0.000 0.416 189 E N 3.457 123.676 120.200 0.031 0.000 2.077 189 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 189 E C 1.861 178.476 176.600 0.025 0.000 0.989 189 E CA 1.041 57.458 56.400 0.028 0.000 0.800 189 E CB 0.141 29.851 29.700 0.015 0.000 0.746 189 E HN 0.429 nan 8.360 nan 0.000 0.452 190 R N 0.196 120.708 120.500 0.020 0.000 2.073 190 R HA -0.171 4.168 4.340 -0.001 0.000 0.234 190 R C 2.532 178.849 176.300 0.029 0.000 1.134 190 R CA 1.736 57.847 56.100 0.018 0.000 0.952 190 R CB -0.143 30.165 30.300 0.012 0.000 0.850 190 R HN -0.018 nan 8.270 nan 0.000 0.433 191 R N 0.854 121.374 120.500 0.033 0.000 2.073 191 R HA -0.045 4.294 4.340 -0.001 0.000 0.234 191 R C 2.034 178.380 176.300 0.075 0.000 1.134 191 R CA 1.835 57.966 56.100 0.052 0.000 0.952 191 R CB -0.595 29.728 30.300 0.038 0.000 0.850 191 R HN 0.342 nan 8.270 nan 0.000 0.433 192 I N 0.280 120.895 120.570 0.076 0.000 2.226 192 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 192 I C 2.386 178.529 176.117 0.042 0.000 1.100 192 I CA 1.436 62.776 61.300 0.068 0.000 1.374 192 I CB -0.357 37.685 38.000 0.070 0.000 1.057 192 I HN 0.230 nan 8.210 nan 0.000 0.413 193 K N 0.698 121.120 120.400 0.037 0.000 2.097 193 K HA -0.219 4.101 4.320 -0.001 0.000 0.206 193 K C 1.688 178.309 176.600 0.036 0.000 1.049 193 K CA 1.643 57.947 56.287 0.028 0.000 0.933 193 K CB -0.005 32.506 32.500 0.018 0.000 0.717 193 K HN 0.204 nan 8.250 nan 0.000 0.442 194 D N 0.679 121.105 120.400 0.043 0.000 2.088 194 D HA -0.168 4.471 4.640 -0.001 0.000 0.191 194 D C 1.893 178.240 176.300 0.078 0.000 0.992 194 D CA 1.073 55.106 54.000 0.055 0.000 0.831 194 D CB -0.256 40.581 40.800 0.062 0.000 0.973 194 D HN 0.106 nan 8.370 nan 0.000 0.447 195 L N 0.236 121.503 121.223 0.074 0.000 2.013 195 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 195 L C 2.558 179.477 176.870 0.082 0.000 1.073 195 L CA 0.767 55.647 54.840 0.065 0.000 0.753 195 L CB -0.439 41.588 42.059 -0.052 0.000 0.890 195 L HN -0.010 nan 8.230 nan 0.000 0.432 196 V N 0.087 120.021 119.914 0.034 0.000 2.231 196 V HA -0.361 3.758 4.120 -0.001 0.000 0.248 196 V C 2.532 178.672 176.094 0.077 0.000 1.054 196 V CA 2.322 64.646 62.300 0.040 0.000 1.015 196 V CB -0.597 31.244 31.823 0.029 0.000 0.638 196 V HN 0.414 nan 8.190 nan 0.000 0.444 197 K N 0.293 120.731 120.400 0.064 0.000 2.113 197 K HA -0.229 4.091 4.320 -0.001 0.000 0.208 197 K C 2.292 178.927 176.600 0.058 0.000 1.047 197 K CA 1.796 58.114 56.287 0.052 0.000 0.928 197 K CB -0.350 32.171 32.500 0.034 0.000 0.716 197 K HN 0.288 nan 8.250 nan 0.000 0.446 198 R N -1.389 119.171 120.500 0.099 0.000 2.148 198 R HA -0.092 4.247 4.340 -0.001 0.000 0.227 198 R C 0.926 177.121 176.300 -0.176 0.000 1.103 198 R CA 1.639 57.740 56.100 0.001 0.000 0.983 198 R CB 0.011 30.341 30.300 0.049 0.000 0.874 198 R HN 0.432 nan 8.270 nan 0.000 0.451 199 H N -2.804 116.260 119.070 -0.010 0.000 3.457 199 H HA 0.290 4.845 4.556 -0.001 0.000 0.255 199 H C -0.279 175.052 175.328 0.005 0.000 1.082 199 H CA -0.072 55.965 56.048 -0.018 0.000 1.189 199 H CB 1.173 30.904 29.762 -0.052 0.000 1.511 199 H HN -0.085 nan 8.280 nan 0.000 0.527 200 S N 0.966 116.746 115.700 0.134 0.000 2.514 200 S HA 0.178 4.648 4.470 -0.001 0.000 0.179 200 S C 0.338 175.001 174.600 0.106 0.000 1.409 200 S CA -0.305 57.961 58.200 0.110 0.000 1.138 200 S CB 0.528 63.778 63.200 0.083 0.000 1.217 200 S HN 0.272 nan 8.310 nan 0.000 0.493 201 E N 0.516 120.803 120.200 0.144 0.000 2.685 201 E HA 0.421 4.770 4.350 -0.001 0.000 0.208 201 E C -0.272 176.453 176.600 0.210 0.000 0.996 201 E CA 0.009 56.488 56.400 0.131 0.000 1.054 201 E CB 0.130 29.901 29.700 0.118 0.000 1.075 201 E HN 0.573 nan 8.360 nan 0.000 0.460 202 F N -0.497 119.449 119.950 -0.006 0.000 3.031 202 F HA 0.319 4.845 4.527 -0.001 0.000 0.365 202 F C 0.103 175.900 175.800 -0.005 0.000 1.128 202 F CA -0.420 57.573 58.000 -0.011 0.000 1.068 202 F CB 0.964 39.956 39.000 -0.014 0.000 1.280 202 F HN 0.023 nan 8.300 nan 0.000 0.529 203 I N 1.259 121.914 120.570 0.142 0.000 2.331 203 I HA 0.295 4.464 4.170 -0.001 0.000 0.292 203 I C 0.174 176.327 176.117 0.060 0.000 0.998 203 I CA -0.166 61.207 61.300 0.121 0.000 1.267 203 I CB 1.219 39.304 38.000 0.142 0.000 1.386 203 I HN 0.106 nan 8.210 nan 0.000 0.476 204 S N 5.898 121.588 115.700 -0.018 0.000 2.481 204 S HA 0.405 4.874 4.470 -0.001 0.000 0.243 204 S C -0.748 173.590 174.600 -0.436 0.000 1.152 204 S CA -0.502 57.565 58.200 -0.222 0.000 1.168 204 S CB -0.656 62.352 63.200 -0.321 0.000 0.835 204 S HN 0.672 nan 8.310 nan 0.000 0.474 205 Y N 0.371 120.686 120.300 0.024 0.000 2.581 205 Y HA 0.531 5.081 4.550 -0.001 0.000 0.345 205 Y C -2.612 173.324 175.900 0.059 0.000 1.036 205 Y CA -2.747 55.377 58.100 0.040 0.000 1.042 205 Y CB 0.916 39.395 38.460 0.033 0.000 1.289 205 Y HN 0.014 nan 8.280 nan 0.000 0.471 206 P HA 0.073 nan 4.420 nan 0.000 0.257 206 P C -0.642 176.792 177.300 0.223 0.000 1.189 206 P CA 0.856 64.074 63.100 0.196 0.000 0.780 206 P CB 0.181 32.006 31.700 0.207 0.000 0.772 207 I N 2.514 123.186 120.570 0.171 0.000 2.315 207 I HA 0.175 4.345 4.170 -0.001 0.000 0.291 207 I C 0.544 176.755 176.117 0.156 0.000 1.006 207 I CA -0.202 61.205 61.300 0.178 0.000 1.265 207 I CB 1.069 39.143 38.000 0.124 0.000 1.387 207 I HN 0.223 nan 8.210 nan 0.000 0.475 208 S N 6.930 122.768 115.700 0.231 0.000 2.568 208 S HA 0.549 5.019 4.470 -0.001 0.000 0.302 208 S C -0.602 174.041 174.600 0.073 0.000 1.082 208 S CA -0.728 57.526 58.200 0.090 0.000 1.009 208 S CB 2.500 65.731 63.200 0.051 0.000 1.069 208 S HN 0.449 nan 8.310 nan 0.000 0.500 209 L N 2.467 123.635 121.223 -0.092 0.000 2.366 209 L HA 0.400 4.740 4.340 -0.001 0.000 0.266 209 L C -1.457 175.350 176.870 -0.105 0.000 1.010 209 L CA -0.389 54.437 54.840 -0.024 0.000 0.879 209 L CB 0.432 42.481 42.059 -0.016 0.000 1.228 209 L HN 0.965 nan 8.230 nan 0.000 0.439 210 W N 3.774 125.045 121.300 -0.049 0.000 3.433 210 W HA 0.208 4.868 4.660 -0.001 0.000 0.376 210 W C 1.658 178.156 176.519 -0.034 0.000 1.160 210 W CA -0.026 57.275 57.345 -0.072 0.000 1.832 210 W CB -0.009 29.381 29.460 -0.117 0.000 1.011 210 W HN 0.697 nan 8.180 nan 0.000 0.766 211 T N 0.391 115.012 114.554 0.112 0.000 4.029 211 T HA 0.289 4.639 4.350 -0.001 0.000 0.226 211 T C 0.023 174.739 174.700 0.028 0.000 0.838 211 T CA 0.343 62.486 62.100 0.071 0.000 0.907 211 T CB -0.788 68.109 68.868 0.048 0.000 1.296 211 T HN 0.184 nan 8.240 nan 0.000 0.711 212 E N 0.485 120.713 120.200 0.047 0.000 7.486 212 E HA -0.089 4.261 4.350 -0.001 0.000 0.266 212 E C 0.684 177.169 176.600 -0.193 0.000 0.825 212 E CA 0.654 57.045 56.400 -0.016 0.000 1.529 212 E CB -0.878 28.813 29.700 -0.014 0.000 0.910 212 E HN 0.777 nan 8.360 nan 0.000 0.263 213 K N -0.977 119.189 120.400 -0.389 0.000 9.931 213 K HA -0.269 4.051 4.320 -0.001 0.000 0.456 213 K C 0.557 176.620 176.600 -0.894 0.000 0.649 213 K CA 1.903 57.811 56.287 -0.631 0.000 1.643 213 K CB -1.065 31.248 32.500 -0.312 0.000 0.770 213 K HN 0.539 nan 8.250 nan 0.000 1.122 214 T N 0.135 114.384 114.554 -0.508 0.000 2.923 214 T HA 0.483 4.833 4.350 -0.001 0.000 0.281 214 T C -0.475 174.064 174.700 -0.268 0.000 0.995 214 T CA 0.154 62.038 62.100 -0.360 0.000 0.985 214 T CB 1.322 70.065 68.868 -0.209 0.000 1.114 214 T HN 0.508 nan 8.240 nan 0.000 0.548 215 T N 0.226 114.684 114.554 -0.161 0.000 2.945 215 T HA 0.762 5.112 4.350 -0.001 0.000 0.286 215 T C -0.619 174.057 174.700 -0.041 0.000 1.025 215 T CA -0.615 61.441 62.100 -0.074 0.000 1.039 215 T CB 1.618 70.470 68.868 -0.025 0.000 1.068 215 T HN 0.698 nan 8.240 nan 0.000 0.497 216 E N 1.365 121.561 120.200 -0.007 0.000 2.390 216 E HA 0.527 4.876 4.350 -0.001 0.000 0.242 216 E C -1.123 175.486 176.600 0.014 0.000 0.907 216 E CA -0.967 55.432 56.400 -0.002 0.000 0.884 216 E CB 1.002 30.700 29.700 -0.004 0.000 1.788 216 E HN 0.635 nan 8.360 nan 0.000 0.427 217 K N 0.000 120.408 120.400 0.013 0.000 2.780 217 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 217 K CA 0.000 56.296 56.287 0.015 0.000 0.838 217 K CB 0.000 32.504 32.500 0.006 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543