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 1dkw_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXSGSPDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNED SXXXXXXXLP SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGXXXLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.022 0.000 1.055 2 S CA 0.000 58.212 58.200 0.019 0.000 1.107 2 S CB 0.000 63.216 63.200 0.027 0.000 0.593 3 K N 2.762 123.176 120.400 0.024 0.000 2.276 3 K HA 0.428 4.748 4.320 0.000 0.000 0.259 3 K C -2.017 174.619 176.600 0.060 0.000 1.001 3 K CA -1.316 54.989 56.287 0.030 0.000 0.927 3 K CB 0.089 32.602 32.500 0.021 0.000 0.969 3 K HN 0.560 nan 8.250 nan 0.000 0.490 4 P HA -0.000 nan 4.420 nan 0.000 0.277 4 P C -0.973 176.394 177.300 0.111 0.000 1.271 4 P CA -0.526 62.625 63.100 0.084 0.000 0.795 4 P CB 0.410 32.162 31.700 0.086 0.000 1.101 5 Q N 1.045 120.910 119.800 0.108 0.000 2.269 5 Q HA 0.034 4.374 4.340 0.000 0.000 0.300 5 Q C -1.924 174.157 176.000 0.136 0.000 1.070 5 Q CA -0.998 54.873 55.803 0.113 0.000 0.957 5 Q CB -0.113 28.684 28.738 0.099 0.000 1.131 5 Q HN 0.245 nan 8.270 nan 0.000 0.377 6 P HA 0.244 nan 4.420 nan 0.000 0.277 6 P C -0.821 176.530 177.300 0.085 0.000 1.240 6 P CA 0.049 63.242 63.100 0.156 0.000 0.798 6 P CB 0.777 32.568 31.700 0.151 0.000 0.979 7 I N 1.048 121.677 120.570 0.099 0.000 2.465 7 I HA 0.530 4.701 4.170 0.000 0.000 0.291 7 I C -0.159 175.999 176.117 0.069 0.000 1.014 7 I CA -0.875 60.456 61.300 0.052 0.000 1.093 7 I CB 2.057 40.128 38.000 0.118 0.000 1.267 7 I HN 0.286 nan 8.210 nan 0.000 0.431 8 A N 5.460 128.280 122.820 -0.000 0.000 2.328 8 A HA 0.839 5.159 4.320 0.000 0.000 0.318 8 A C -0.413 177.319 177.584 0.246 0.000 1.347 8 A CA -0.461 51.656 52.037 0.134 0.000 0.842 8 A CB 0.652 19.584 19.000 -0.113 0.000 1.148 8 A HN 0.724 nan 8.150 nan 0.000 0.499 9 A N 1.978 124.935 122.820 0.229 0.000 2.288 9 A HA 0.794 5.114 4.320 0.000 0.000 0.320 9 A C 0.196 177.686 177.584 -0.156 0.000 1.217 9 A CA 0.074 52.132 52.037 0.034 0.000 0.840 9 A CB 0.805 19.819 19.000 0.022 0.000 1.179 9 A HN 1.922 nan 8.150 nan 0.000 0.504 10 A N 3.105 125.651 122.820 -0.457 0.000 2.303 10 A HA 0.661 4.981 4.320 0.000 0.000 0.320 10 A C -0.384 177.042 177.584 -0.263 0.000 1.192 10 A CA -0.678 50.948 52.037 -0.685 0.000 0.821 10 A CB 0.516 18.694 19.000 -1.371 0.000 1.188 10 A HN 0.717 nan 8.150 nan 0.000 0.492 11 N N 1.787 120.382 118.700 -0.175 0.000 2.419 11 N HA 0.189 4.930 4.740 0.000 0.000 0.277 11 N C -1.047 174.494 175.510 0.051 0.000 1.006 11 N CA -0.332 52.669 53.050 -0.081 0.000 0.923 11 N CB 1.028 39.397 38.487 -0.196 0.000 1.140 11 N HN 0.806 nan 8.380 nan 0.000 0.488 12 W N 5.174 126.421 121.300 -0.089 0.000 2.335 12 W HA 0.243 4.903 4.660 -0.001 0.000 0.306 12 W C -0.520 175.980 176.519 -0.031 0.000 1.216 12 W CA -0.442 56.874 57.345 -0.048 0.000 1.237 12 W CB 0.626 30.077 29.460 -0.015 0.000 1.243 12 W HN 0.414 nan 8.180 nan 0.000 0.493 16 G N 1.222 109.894 108.800 -0.213 0.000 2.291 16 G HA2 -0.105 3.855 3.960 0.000 0.000 0.271 16 G HA3 -0.105 3.855 3.960 0.000 0.000 0.271 16 G C -0.037 174.744 174.900 -0.198 0.000 1.099 16 G CA -0.018 44.994 45.100 -0.147 0.000 0.919 16 G HN 1.275 nan 8.290 nan 0.000 0.496 17 S N 0.308 115.834 115.700 -0.290 0.000 2.617 17 S HA 0.680 5.150 4.470 0.000 0.000 0.283 17 S C -0.357 174.192 174.600 -0.085 0.000 1.189 17 S CA -0.652 57.399 58.200 -0.247 0.000 1.036 17 S CB 1.924 64.848 63.200 -0.460 0.000 1.014 17 S HN 0.277 nan 8.310 nan 0.000 0.522 18 P HA 0.089 nan 4.420 nan 0.000 0.233 18 P C -0.456 176.864 177.300 0.033 0.000 1.167 18 P CA 0.639 63.737 63.100 -0.003 0.000 0.770 18 P CB 0.065 31.761 31.700 -0.007 0.000 0.837 19 D N -0.136 120.307 120.400 0.071 0.000 2.332 19 D HA 0.179 4.819 4.640 0.000 0.000 0.252 19 D C -0.063 176.351 176.300 0.191 0.000 1.050 19 D CA -0.197 53.872 54.000 0.115 0.000 0.970 19 D CB 1.478 42.370 40.800 0.153 0.000 1.141 19 D HN -0.114 nan 8.370 nan 0.000 0.485 20 S N 0.829 116.583 115.700 0.091 0.000 2.442 20 S HA 0.121 4.591 4.470 0.000 0.000 0.297 20 S C 1.031 175.558 174.600 -0.122 0.000 1.131 20 S CA -0.717 57.499 58.200 0.027 0.000 1.092 20 S CB 0.803 63.986 63.200 -0.029 0.000 0.998 20 S HN 0.331 nan 8.310 nan 0.000 0.478 21 L N 5.353 126.379 121.223 -0.327 0.000 1.997 21 L HA -0.070 4.271 4.340 0.000 0.000 0.216 21 L C 2.589 179.215 176.870 -0.407 0.000 1.074 21 L CA 2.133 56.578 54.840 -0.658 0.000 0.763 21 L CB -1.386 40.069 42.059 -1.005 0.000 0.890 21 L HN 0.822 nan 8.230 nan 0.000 0.434 22 S N -1.045 114.485 115.700 -0.284 0.000 2.359 22 S HA -0.244 4.226 4.470 0.000 0.000 0.224 22 S C 1.926 176.401 174.600 -0.209 0.000 1.035 22 S CA 1.461 59.534 58.200 -0.211 0.000 1.018 22 S CB -0.292 62.822 63.200 -0.143 0.000 0.876 22 S HN 0.558 nan 8.310 nan 0.000 0.448 23 E N 0.388 120.476 120.200 -0.186 0.000 2.204 23 E HA -0.114 4.236 4.350 0.000 0.000 0.195 23 E C 1.901 178.339 176.600 -0.269 0.000 0.990 23 E CA 0.699 56.993 56.400 -0.176 0.000 0.821 23 E CB -0.055 29.572 29.700 -0.121 0.000 0.750 23 E HN 0.444 nan 8.360 nan 0.000 0.477 24 L N 0.225 121.238 121.223 -0.351 0.000 2.127 24 L HA -0.069 4.271 4.340 0.000 0.000 0.203 24 L C 2.430 178.744 176.870 -0.926 0.000 1.080 24 L CA 0.485 54.956 54.840 -0.616 0.000 0.768 24 L CB -0.152 41.637 42.059 -0.450 0.000 0.924 24 L HN 0.193 nan 8.230 nan 0.000 0.444 25 I N -0.019 120.247 120.570 -0.507 0.000 2.361 25 I HA -0.291 3.879 4.170 0.000 0.000 0.251 25 I C 1.931 177.888 176.117 -0.267 0.000 1.133 25 I CA 1.086 62.195 61.300 -0.318 0.000 1.413 25 I CB -0.283 37.599 38.000 -0.198 0.000 1.073 25 I HN 0.254 nan 8.210 nan 0.000 0.424 26 D N 0.720 120.969 120.400 -0.252 0.000 2.117 26 D HA -0.148 4.492 4.640 0.000 0.000 0.198 26 D C 2.228 178.429 176.300 -0.165 0.000 0.982 26 D CA 0.933 54.830 54.000 -0.172 0.000 0.828 26 D CB -0.300 40.415 40.800 -0.141 0.000 0.967 26 D HN 0.225 nan 8.370 nan 0.000 0.464 27 L N -0.003 121.063 121.223 -0.263 0.000 1.990 27 L HA -0.229 4.111 4.340 0.000 0.000 0.213 27 L C 2.191 179.034 176.870 -0.045 0.000 1.072 27 L CA 1.469 56.190 54.840 -0.197 0.000 0.755 27 L CB -0.228 41.624 42.059 -0.345 0.000 0.889 27 L HN -0.030 nan 8.230 nan 0.000 0.432 28 F N 0.250 120.134 119.950 -0.110 0.000 2.113 28 F HA -0.166 4.362 4.527 0.001 0.000 0.297 28 F C 2.458 178.143 175.800 -0.192 0.000 1.103 28 F CA 0.853 58.718 58.000 -0.224 0.000 1.248 28 F CB -1.561 37.127 39.000 -0.521 0.000 0.999 28 F HN 0.191 nan 8.300 nan 0.000 0.475 29 N N 0.102 118.803 118.700 0.002 0.000 2.192 29 N HA -0.163 4.577 4.740 0.000 0.000 0.188 29 N C 1.688 177.257 175.510 0.098 0.000 1.013 29 N CA 1.596 54.669 53.050 0.038 0.000 0.863 29 N CB -0.582 37.886 38.487 -0.033 0.000 0.990 29 N HN 0.339 nan 8.380 nan 0.000 0.430 30 S N -1.648 114.098 115.700 0.077 0.000 2.582 30 S HA 0.190 4.660 4.470 0.000 0.000 0.234 30 S C 0.212 174.878 174.600 0.109 0.000 0.961 30 S CA -0.604 57.635 58.200 0.066 0.000 0.953 30 S CB 0.027 63.238 63.200 0.019 0.000 0.800 30 S HN -0.086 nan 8.310 nan 0.000 0.471 31 T N 2.555 117.225 114.554 0.193 0.000 2.767 31 T HA 0.401 4.751 4.350 0.000 0.000 0.288 31 T C -0.239 174.627 174.700 0.277 0.000 0.963 31 T CA -0.233 61.984 62.100 0.194 0.000 1.019 31 T CB 1.423 70.404 68.868 0.188 0.000 0.923 31 T HN 0.211 nan 8.240 nan 0.000 0.468 32 S N 3.381 119.185 115.700 0.174 0.000 2.481 32 S HA 0.379 4.849 4.470 0.000 0.000 0.276 32 S C 0.058 174.750 174.600 0.153 0.000 1.247 32 S CA -0.475 57.821 58.200 0.160 0.000 1.053 32 S CB -0.186 63.066 63.200 0.085 0.000 0.925 32 S HN 0.488 nan 8.310 nan 0.000 0.491 33 I N 4.024 124.704 120.570 0.183 0.000 2.410 33 I HA 0.323 4.493 4.170 0.000 0.000 0.286 33 I C 0.275 176.428 176.117 0.059 0.000 1.009 33 I CA -0.460 60.889 61.300 0.082 0.000 1.111 33 I CB 1.499 39.488 38.000 -0.018 0.000 1.262 33 I HN 0.518 nan 8.210 nan 0.000 0.443 34 N N 4.367 123.126 118.700 0.099 0.000 2.236 34 N HA 0.057 4.797 4.740 0.000 0.000 0.196 34 N C 0.044 175.621 175.510 0.113 0.000 1.114 34 N CA 0.134 53.239 53.050 0.090 0.000 0.859 34 N CB 0.323 38.862 38.487 0.087 0.000 0.982 34 N HN 0.638 nan 8.380 nan 0.000 0.493 35 H N -1.316 117.750 119.070 -0.007 0.000 2.754 35 H HA 0.344 4.900 4.556 0.000 0.000 0.352 35 H C -1.014 174.304 175.328 -0.017 0.000 1.213 35 H CA -0.602 55.438 56.048 -0.013 0.000 1.244 35 H CB 0.826 30.573 29.762 -0.025 0.000 1.843 35 H HN -0.243 nan 8.280 nan 0.000 0.587 36 D N 0.895 121.297 120.400 0.004 0.000 2.344 36 D HA 0.293 4.933 4.640 0.000 0.000 0.253 36 D C -0.954 175.281 176.300 -0.107 0.000 1.255 36 D CA 0.025 53.995 54.000 -0.050 0.000 0.894 36 D CB -0.113 40.704 40.800 0.028 0.000 1.067 36 D HN 0.411 nan 8.370 nan 0.000 0.492 37 V N 4.124 123.900 119.914 -0.228 0.000 2.789 37 V HA 0.267 4.387 4.120 0.000 0.000 0.300 37 V C -1.466 174.491 176.094 -0.230 0.000 1.184 37 V CA -0.797 61.368 62.300 -0.225 0.000 0.930 37 V CB 2.005 33.599 31.823 -0.381 0.000 1.041 37 V HN 0.482 nan 8.190 nan 0.000 0.430 38 Q N 5.209 124.913 119.800 -0.159 0.000 2.314 38 Q HA 0.462 4.802 4.340 0.000 0.000 0.257 38 Q C -0.842 174.942 176.000 -0.361 0.000 0.975 38 Q CA 0.160 55.835 55.803 -0.214 0.000 0.933 38 Q CB 0.854 29.531 28.738 -0.102 0.000 1.195 38 Q HN 0.868 nan 8.270 nan 0.000 0.426 39 C N 4.875 123.857 119.300 -0.530 0.000 2.273 39 C HA 0.639 5.100 4.460 0.000 0.000 0.328 39 C C -0.506 174.119 174.990 -0.607 0.000 1.275 39 C CA -0.845 57.722 59.018 -0.752 0.000 1.704 39 C CB 0.003 26.772 27.740 -1.618 0.000 2.326 39 C HN 0.640 nan 8.230 nan 0.000 0.517 40 V N 4.774 124.446 119.914 -0.404 0.000 2.459 40 V HA 0.486 4.606 4.120 0.000 0.000 0.295 40 V C -0.150 175.868 176.094 -0.126 0.000 1.029 40 V CA -0.540 61.553 62.300 -0.345 0.000 0.874 40 V CB 1.573 33.100 31.823 -0.494 0.000 0.985 40 V HN 0.573 nan 8.190 nan 0.000 0.438 41 V N 4.268 124.172 119.914 -0.016 0.000 2.313 41 V HA 0.661 4.782 4.120 0.000 0.000 0.278 41 V C 0.529 176.641 176.094 0.030 0.000 1.017 41 V CA -0.320 61.997 62.300 0.029 0.000 0.823 41 V CB 1.439 33.343 31.823 0.134 0.000 1.010 41 V HN 1.039 nan 8.190 nan 0.000 0.443 42 A N 4.428 127.258 122.820 0.016 0.000 2.289 42 A HA 0.781 5.101 4.320 0.000 0.000 0.298 42 A C 0.161 177.814 177.584 0.115 0.000 1.208 42 A CA -0.135 51.941 52.037 0.065 0.000 0.845 42 A CB 1.065 20.087 19.000 0.037 0.000 1.125 42 A HN 0.780 nan 8.150 nan 0.000 0.517 43 S N 1.554 117.336 115.700 0.136 0.000 2.600 43 S HA 0.764 5.235 4.470 0.000 0.000 0.300 43 S C 0.297 175.024 174.600 0.212 0.000 1.087 43 S CA 0.102 58.410 58.200 0.180 0.000 0.965 43 S CB 1.218 64.484 63.200 0.109 0.000 1.089 43 S HN 1.255 nan 8.310 nan 0.000 0.496 44 T N 0.946 115.676 114.554 0.293 0.000 2.849 44 T HA 0.286 4.636 4.350 0.000 0.000 0.284 44 T C 1.292 176.119 174.700 0.211 0.000 1.004 44 T CA -0.178 62.066 62.100 0.241 0.000 1.021 44 T CB 0.180 69.203 68.868 0.258 0.000 1.013 44 T HN 0.824 nan 8.240 nan 0.000 0.527 45 F N 1.462 121.405 119.950 -0.012 0.000 2.192 45 F HA -0.124 4.403 4.527 0.000 0.000 0.301 45 F C 1.817 177.564 175.800 -0.088 0.000 1.079 45 F CA 1.362 59.330 58.000 -0.054 0.000 1.303 45 F CB -0.912 38.044 39.000 -0.072 0.000 1.024 45 F HN 0.351 nan 8.300 nan 0.000 0.494 46 V N -1.667 118.037 119.914 -0.350 0.000 2.548 46 V HA -0.179 3.941 4.120 0.000 0.000 0.249 46 V C 2.062 177.973 176.094 -0.304 0.000 1.055 46 V CA 1.897 63.917 62.300 -0.466 0.000 1.065 46 V CB -1.251 30.227 31.823 -0.575 0.000 0.681 46 V HN 0.446 nan 8.190 nan 0.000 0.462 47 H N -0.616 118.434 119.070 -0.034 0.000 2.551 47 H HA 0.253 4.809 4.556 0.000 0.000 0.266 47 H C 2.085 177.399 175.328 -0.023 0.000 0.964 47 H CA 0.583 56.599 56.048 -0.052 0.000 1.180 47 H CB 0.257 29.951 29.762 -0.114 0.000 1.408 47 H HN 0.300 nan 8.280 nan 0.000 0.563 48 L N 1.416 122.711 121.223 0.121 0.000 1.978 48 L HA -0.209 4.131 4.340 0.000 0.000 0.218 48 L C 2.643 179.634 176.870 0.201 0.000 1.075 48 L CA 2.042 56.975 54.840 0.155 0.000 0.767 48 L CB -1.205 40.940 42.059 0.143 0.000 0.890 48 L HN 0.230 nan 8.230 nan 0.000 0.434 49 A N -1.590 121.338 122.820 0.179 0.000 1.986 49 A HA -0.276 4.045 4.320 0.000 0.000 0.220 49 A C 2.314 179.992 177.584 0.156 0.000 1.171 49 A CA 2.168 54.358 52.037 0.255 0.000 0.640 49 A CB -0.612 18.488 19.000 0.167 0.000 0.811 49 A HN 0.510 nan 8.150 nan 0.000 0.451 50 M N 0.393 120.048 119.600 0.090 0.000 2.254 50 M HA -0.108 4.372 4.480 0.000 0.000 0.265 50 M C 2.248 178.554 176.300 0.010 0.000 1.066 50 M CA 2.211 57.532 55.300 0.036 0.000 1.123 50 M CB -0.771 31.838 32.600 0.015 0.000 1.388 50 M HN 0.659 nan 8.290 nan 0.000 0.425 51 T N -1.711 112.859 114.554 0.026 0.000 2.857 51 T HA -0.160 4.191 4.350 0.000 0.000 0.266 51 T C 1.848 176.567 174.700 0.031 0.000 1.048 51 T CA 1.512 63.616 62.100 0.007 0.000 1.139 51 T CB -0.382 68.493 68.868 0.011 0.000 0.874 51 T HN 0.474 nan 8.240 nan 0.000 0.455 52 K N 1.146 121.588 120.400 0.071 0.000 2.062 52 K HA -0.071 4.249 4.320 0.000 0.000 0.205 52 K C 2.487 179.079 176.600 -0.012 0.000 1.051 52 K CA 1.361 57.662 56.287 0.023 0.000 0.941 52 K CB -0.189 32.300 32.500 -0.019 0.000 0.719 52 K HN 0.542 nan 8.250 nan 0.000 0.440 53 E N 0.049 120.252 120.200 0.005 0.000 2.106 53 E HA -0.168 4.182 4.350 0.000 0.000 0.192 53 E C 1.911 178.498 176.600 -0.020 0.000 0.984 53 E CA 0.839 57.233 56.400 -0.010 0.000 0.806 53 E CB 0.261 29.965 29.700 0.007 0.000 0.750 53 E HN 0.250 nan 8.360 nan 0.000 0.458 54 R N -0.136 120.348 120.500 -0.025 0.000 2.087 54 R HA 0.066 4.406 4.340 0.000 0.000 0.216 54 R C 0.724 176.996 176.300 -0.047 0.000 1.114 54 R CA -0.101 55.973 56.100 -0.043 0.000 1.002 54 R CB -0.596 29.666 30.300 -0.064 0.000 0.903 54 R HN 0.137 nan 8.270 nan 0.000 0.445 55 L N 2.591 123.789 121.223 -0.041 0.000 2.477 55 L HA -0.021 4.319 4.340 0.000 0.000 0.272 55 L C 0.746 177.604 176.870 -0.019 0.000 1.157 55 L CA 0.659 55.473 54.840 -0.044 0.000 0.889 55 L CB 0.931 42.975 42.059 -0.024 0.000 1.158 55 L HN 0.175 nan 8.230 nan 0.000 0.473 56 S N 2.179 117.868 115.700 -0.017 0.000 2.787 56 S HA 0.126 4.596 4.470 0.000 0.000 0.255 56 S C 0.517 175.138 174.600 0.035 0.000 1.051 56 S CA -0.382 57.820 58.200 0.003 0.000 1.124 56 S CB -0.427 62.761 63.200 -0.020 0.000 1.104 56 S HN 0.705 nan 8.310 nan 0.000 0.623 57 H N 3.870 122.910 119.070 -0.049 0.000 3.004 57 H HA 0.202 4.758 4.556 0.000 0.000 0.316 57 H C -1.800 173.593 175.328 0.109 0.000 1.014 57 H CA -0.590 55.470 56.048 0.020 0.000 1.454 57 H CB 1.339 31.083 29.762 -0.031 0.000 1.472 57 H HN 0.098 nan 8.280 nan 0.000 0.571 58 P HA -0.119 nan 4.420 nan 0.000 0.218 58 P C 0.720 178.157 177.300 0.229 0.000 1.148 58 P CA 1.546 64.723 63.100 0.128 0.000 0.822 58 P CB 0.306 32.009 31.700 0.005 0.000 0.784 59 K N -1.815 118.851 120.400 0.443 0.000 2.458 59 K HA 0.138 4.459 4.320 0.000 0.000 0.194 59 K C -0.043 176.555 176.600 -0.004 0.000 1.024 59 K CA 0.097 56.486 56.287 0.171 0.000 1.108 59 K CB -0.053 32.490 32.500 0.071 0.000 0.846 59 K HN 0.198 nan 8.250 nan 0.000 0.518 60 F N 0.839 120.785 119.950 -0.007 0.000 2.480 60 F HA 0.242 4.769 4.527 0.000 0.000 0.329 60 F C 0.272 176.023 175.800 -0.082 0.000 1.091 60 F CA -1.174 56.770 58.000 -0.093 0.000 0.972 60 F CB 1.544 40.504 39.000 -0.067 0.000 1.150 60 F HN -0.282 nan 8.300 nan 0.000 0.467 61 V N 1.976 121.882 119.914 -0.012 0.000 3.126 61 V HA 0.697 4.817 4.120 0.000 0.000 0.314 61 V C -0.597 175.478 176.094 -0.031 0.000 1.138 61 V CA -1.134 61.137 62.300 -0.048 0.000 1.034 61 V CB 2.047 33.750 31.823 -0.201 0.000 1.075 61 V HN 0.727 nan 8.190 nan 0.000 0.442 62 I N 0.628 121.220 120.570 0.037 0.000 2.460 62 I HA 0.962 5.132 4.170 0.000 0.000 0.298 62 I C -0.091 176.115 176.117 0.149 0.000 0.989 62 I CA -0.625 60.725 61.300 0.084 0.000 1.173 62 I CB 1.559 39.630 38.000 0.118 0.000 1.338 62 I HN 1.034 nan 8.210 nan 0.000 0.456 63 A N 4.676 127.591 122.820 0.157 0.000 2.354 63 A HA 0.918 5.238 4.320 0.000 0.000 0.321 63 A C -0.264 177.448 177.584 0.214 0.000 1.125 63 A CA -0.539 51.651 52.037 0.255 0.000 0.799 63 A CB 1.442 20.603 19.000 0.268 0.000 1.293 63 A HN 1.110 nan 8.150 nan 0.000 0.452 64 A N 0.338 123.297 122.820 0.231 0.000 2.269 64 A HA 0.692 5.013 4.320 0.000 0.000 0.319 64 A C -0.229 177.403 177.584 0.081 0.000 1.110 64 A CA -0.463 51.664 52.037 0.149 0.000 0.847 64 A CB 0.608 19.686 19.000 0.130 0.000 1.161 64 A HN 0.824 nan 8.150 nan 0.000 0.497 65 Q N 0.591 120.411 119.800 0.035 0.000 2.342 65 Q HA 0.340 4.680 4.340 0.000 0.000 0.267 65 Q C -0.416 175.540 176.000 -0.073 0.000 1.038 65 Q CA -0.939 54.857 55.803 -0.011 0.000 0.832 65 Q CB 1.441 30.176 28.738 -0.005 0.000 1.323 65 Q HN 0.783 nan 8.270 nan 0.000 0.448 66 N N -0.855 117.789 118.700 -0.094 0.000 2.653 66 N HA -0.252 4.488 4.740 0.000 0.000 0.248 66 N C -0.479 174.933 175.510 -0.163 0.000 1.154 66 N CA 1.113 54.085 53.050 -0.130 0.000 0.780 66 N CB -1.199 37.195 38.487 -0.155 0.000 1.155 66 N HN 0.672 nan 8.380 nan 0.000 0.570 67 A N 0.123 122.832 122.820 -0.185 0.000 2.445 67 A HA 0.541 4.861 4.320 0.000 0.000 0.242 67 A C 1.372 178.830 177.584 -0.210 0.000 1.075 67 A CA 0.803 52.708 52.037 -0.221 0.000 0.777 67 A CB 0.452 19.305 19.000 -0.245 0.000 1.013 67 A HN 0.405 nan 8.150 nan 0.000 0.493 68 G N 0.635 109.325 108.800 -0.183 0.000 3.738 68 G HA2 0.128 4.088 3.960 0.000 0.000 0.241 68 G HA3 0.128 4.088 3.960 0.000 0.000 0.241 68 G C 0.114 174.937 174.900 -0.129 0.000 1.068 68 G CA 0.030 45.039 45.100 -0.151 0.000 0.899 68 G HN 0.736 nan 8.290 nan 0.000 0.519 69 N N 0.998 119.618 118.700 -0.134 0.000 2.426 69 N HA 0.430 5.170 4.740 0.000 0.000 0.275 69 N C 1.275 176.729 175.510 -0.093 0.000 1.019 69 N CA 0.585 53.573 53.050 -0.104 0.000 0.941 69 N CB 1.501 39.926 38.487 -0.104 0.000 1.123 69 N HN 0.139 nan 8.380 nan 0.000 0.486 70 E N 2.933 123.093 120.200 -0.067 0.000 2.065 70 E HA -0.268 4.082 4.350 0.000 0.000 0.201 70 E C 1.000 177.586 176.600 -0.024 0.000 1.016 70 E CA 2.177 58.552 56.400 -0.043 0.000 0.818 70 E CB -0.979 28.704 29.700 -0.028 0.000 0.749 70 E HN 0.809 nan 8.360 nan 0.000 0.453 71 D N 0.619 121.003 120.400 -0.027 0.000 2.149 71 D HA -0.005 4.636 4.640 0.000 0.000 0.198 71 D C 1.722 178.011 176.300 -0.018 0.000 0.990 71 D CA 1.236 55.227 54.000 -0.015 0.000 0.839 71 D CB -0.792 39.996 40.800 -0.020 0.000 0.948 71 D HN 0.668 nan 8.370 nan 0.000 0.460 81 P HA -0.134 nan 4.420 nan 0.000 0.216 81 P C 1.793 179.166 177.300 0.121 0.000 1.153 81 P CA 2.564 65.742 63.100 0.131 0.000 0.844 81 P CB 0.151 31.895 31.700 0.072 0.000 0.787 82 S N -1.332 114.424 115.700 0.094 0.000 2.368 82 S HA -0.138 4.333 4.470 0.000 0.000 0.225 82 S C 2.026 176.717 174.600 0.151 0.000 1.030 82 S CA 1.385 59.638 58.200 0.089 0.000 0.999 82 S CB -1.035 62.183 63.200 0.030 0.000 0.844 82 S HN 0.229 nan 8.310 nan 0.000 0.459 83 L N 1.746 123.082 121.223 0.189 0.000 2.083 83 L HA -0.138 4.202 4.340 0.000 0.000 0.209 83 L C 2.753 179.797 176.870 0.290 0.000 1.083 83 L CA 1.465 56.479 54.840 0.291 0.000 0.752 83 L CB -0.576 41.721 42.059 0.396 0.000 0.899 83 L HN 0.345 nan 8.230 nan 0.000 0.433 84 K N -0.017 120.500 120.400 0.195 0.000 2.062 84 K HA -0.179 4.141 4.320 0.000 0.000 0.205 84 K C 1.343 177.964 176.600 0.035 0.000 1.051 84 K CA 1.803 58.079 56.287 -0.017 0.000 0.941 84 K CB -0.548 31.834 32.500 -0.197 0.000 0.719 84 K HN 0.153 nan 8.250 nan 0.000 0.440 85 D N 0.736 121.191 120.400 0.091 0.000 2.123 85 D HA -0.148 4.492 4.640 0.000 0.000 0.196 85 D C 1.634 178.010 176.300 0.126 0.000 0.992 85 D CA 1.071 55.126 54.000 0.090 0.000 0.833 85 D CB -0.460 40.404 40.800 0.106 0.000 0.954 85 D HN 0.278 nan 8.370 nan 0.000 0.455 86 F N 0.025 119.994 119.950 0.031 0.000 2.333 86 F HA 0.048 4.575 4.527 0.000 0.000 0.300 86 F C 1.558 177.377 175.800 0.031 0.000 1.083 86 F CA 1.572 59.596 58.000 0.039 0.000 1.395 86 F CB 0.240 39.277 39.000 0.062 0.000 1.056 86 F HN 0.097 nan 8.300 nan 0.000 0.529 87 G N 0.336 109.143 108.800 0.011 0.000 2.151 87 G HA2 -0.107 3.853 3.960 0.000 0.000 0.156 87 G HA3 -0.107 3.853 3.960 0.000 0.000 0.156 87 G C -0.711 174.201 174.900 0.020 0.000 1.017 87 G CA -0.081 44.977 45.100 -0.070 0.000 0.686 87 G HN 0.314 nan 8.290 nan 0.000 0.503 88 V N 0.969 120.951 119.914 0.114 0.000 2.448 88 V HA 0.546 4.666 4.120 0.000 0.000 0.295 88 V C 0.338 176.409 176.094 -0.037 0.000 1.025 88 V CA -0.703 61.697 62.300 0.167 0.000 0.859 88 V CB 1.748 33.774 31.823 0.338 0.000 0.988 88 V HN 0.254 nan 8.190 nan 0.000 0.431 89 N N 1.931 120.637 118.700 0.011 0.000 2.193 89 N HA 0.099 4.839 4.740 0.000 0.000 0.210 89 N C -0.367 175.116 175.510 -0.046 0.000 1.215 89 N CA 0.077 52.950 53.050 -0.296 0.000 0.901 89 N CB 0.845 39.256 38.487 -0.126 0.000 1.060 89 N HN 0.600 nan 8.380 nan 0.000 0.508 90 W N 1.232 122.620 121.300 0.146 0.000 2.509 90 W HA 0.688 5.349 4.660 0.001 0.000 0.351 90 W C -0.008 176.720 176.519 0.349 0.000 1.107 90 W CA -0.438 57.051 57.345 0.239 0.000 1.264 90 W CB 1.182 30.721 29.460 0.130 0.000 1.312 90 W HN -0.298 nan 8.180 nan 0.000 0.608 91 I N 1.072 121.905 120.570 0.438 0.000 2.787 91 I HA 0.390 4.560 4.170 0.000 0.000 0.294 91 I C -1.684 174.526 176.117 0.154 0.000 1.365 91 I CA -0.905 60.523 61.300 0.214 0.000 1.029 91 I CB 1.638 39.623 38.000 -0.025 0.000 1.313 91 I HN 0.031 nan 8.210 nan 0.000 0.431 92 V N 7.354 127.325 119.914 0.096 0.000 2.417 92 V HA 0.577 4.697 4.120 0.000 0.000 0.291 92 V C -0.276 175.826 176.094 0.013 0.000 1.024 92 V CA -0.328 62.011 62.300 0.065 0.000 0.861 92 V CB 1.572 33.417 31.823 0.037 0.000 0.985 92 V HN 0.471 nan 8.190 nan 0.000 0.436 93 L N 2.752 123.986 121.223 0.017 0.000 2.327 93 L HA 0.807 5.147 4.340 0.000 0.000 0.258 93 L C 1.061 177.953 176.870 0.037 0.000 1.024 93 L CA -0.403 54.436 54.840 -0.002 0.000 0.825 93 L CB 1.951 43.988 42.059 -0.038 0.000 1.386 93 L HN 0.782 nan 8.230 nan 0.000 0.417 94 G N -0.359 108.459 108.800 0.030 0.000 2.179 94 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 94 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 94 G C 0.302 175.256 174.900 0.089 0.000 1.010 94 G CA 0.294 45.421 45.100 0.044 0.000 0.736 94 G HN 0.777 nan 8.290 nan 0.000 0.513 95 H N 0.676 119.743 119.070 -0.004 0.000 2.836 95 H HA 0.219 4.775 4.556 0.000 0.000 0.368 95 H C 2.301 177.650 175.328 0.034 0.000 1.164 95 H CA 0.938 56.990 56.048 0.006 0.000 1.425 95 H CB 0.846 30.605 29.762 -0.005 0.000 1.414 95 H HN 0.421 nan 8.280 nan 0.000 0.614 96 S N 2.392 117.891 115.700 -0.335 0.000 2.378 96 S HA -0.293 4.177 4.470 0.000 0.000 0.229 96 S C 1.752 176.411 174.600 0.098 0.000 1.052 96 S CA 1.647 59.811 58.200 -0.061 0.000 1.084 96 S CB -0.396 62.760 63.200 -0.073 0.000 0.950 96 S HN 0.854 nan 8.310 nan 0.000 0.440 97 E N 2.135 122.310 120.200 -0.042 0.000 2.204 97 E HA -0.185 4.165 4.350 0.000 0.000 0.195 97 E C 1.993 178.490 176.600 -0.172 0.000 0.990 97 E CA 0.847 56.977 56.400 -0.450 0.000 0.821 97 E CB -0.506 28.990 29.700 -0.339 0.000 0.750 97 E HN 0.508 nan 8.360 nan 0.000 0.477 98 R N 0.795 121.321 120.500 0.043 0.000 2.115 98 R HA 0.022 4.362 4.340 0.000 0.000 0.230 98 R C 2.477 178.843 176.300 0.109 0.000 1.111 98 R CA 1.210 57.385 56.100 0.125 0.000 0.976 98 R CB -0.294 30.027 30.300 0.035 0.000 0.870 98 R HN 0.362 nan 8.270 nan 0.000 0.445 99 R N -0.118 120.431 120.500 0.082 0.000 2.100 99 R HA -0.020 4.320 4.340 0.000 0.000 0.220 99 R C 2.258 178.661 176.300 0.171 0.000 1.091 99 R CA 1.173 57.340 56.100 0.112 0.000 0.986 99 R CB -0.316 30.050 30.300 0.110 0.000 0.888 99 R HN 0.408 nan 8.270 nan 0.000 0.444 100 W N -0.009 121.335 121.300 0.073 0.000 2.588 100 W HA 0.053 4.712 4.660 -0.000 0.000 0.277 100 W C 1.177 177.734 176.519 0.063 0.000 1.221 100 W CA 0.208 57.586 57.345 0.054 0.000 1.355 100 W CB -0.660 28.824 29.460 0.040 0.000 1.083 100 W HN -0.020 nan 8.180 nan 0.000 0.581 101 Y N 0.151 120.156 120.300 -0.492 0.000 2.396 101 Y HA 0.046 4.596 4.550 0.001 0.000 0.292 101 Y C 2.031 177.642 175.900 -0.482 0.000 1.128 101 Y CA 1.361 59.094 58.100 -0.611 0.000 1.194 101 Y CB -0.697 37.082 38.460 -1.135 0.000 1.124 101 Y HN -0.228 nan 8.280 nan 0.000 0.543 102 Y N -0.069 120.207 120.300 -0.040 0.000 2.511 102 Y HA 0.272 4.822 4.550 0.000 0.000 0.279 102 Y C 1.780 177.641 175.900 -0.065 0.000 1.157 102 Y CA 0.480 58.557 58.100 -0.039 0.000 1.300 102 Y CB 0.160 38.621 38.460 0.001 0.000 1.052 102 Y HN 0.239 nan 8.280 nan 0.000 0.529 103 G N 0.854 109.684 108.800 0.049 0.000 2.147 103 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 103 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 103 G C -0.322 174.605 174.900 0.046 0.000 1.005 103 G CA -0.196 44.922 45.100 0.030 0.000 0.713 103 G HN 0.461 nan 8.290 nan 0.000 0.515 104 E N 2.014 122.253 120.200 0.065 0.000 2.104 104 E HA 0.346 4.696 4.350 0.000 0.000 0.278 104 E C 1.268 177.888 176.600 0.033 0.000 1.127 104 E CA 0.341 56.764 56.400 0.038 0.000 0.897 104 E CB 0.404 30.120 29.700 0.026 0.000 1.043 104 E HN 0.537 nan 8.360 nan 0.000 0.410 105 T N 0.768 115.336 114.554 0.022 0.000 2.726 105 T HA 0.049 4.399 4.350 0.000 0.000 0.294 105 T C 1.188 175.895 174.700 0.012 0.000 1.013 105 T CA -0.698 61.414 62.100 0.019 0.000 0.996 105 T CB 0.667 69.543 68.868 0.013 0.000 1.016 105 T HN 0.196 nan 8.240 nan 0.000 0.529 106 N N 0.955 119.661 118.700 0.010 0.000 2.061 106 N HA -0.122 4.618 4.740 0.000 0.000 0.193 106 N C 1.785 177.294 175.510 -0.002 0.000 1.030 106 N CA 1.605 54.657 53.050 0.003 0.000 0.856 106 N CB -0.660 37.828 38.487 0.001 0.000 1.023 106 N HN 0.693 nan 8.380 nan 0.000 0.424 107 E N 0.547 120.747 120.200 0.000 0.000 2.085 107 E HA -0.057 4.293 4.350 0.000 0.000 0.194 107 E C 2.093 178.687 176.600 -0.011 0.000 0.994 107 E CA 0.558 56.956 56.400 -0.003 0.000 0.801 107 E CB -0.303 29.397 29.700 0.001 0.000 0.743 107 E HN 0.400 nan 8.360 nan 0.000 0.453 108 I N -0.227 120.337 120.570 -0.010 0.000 2.252 108 I HA -0.224 3.947 4.170 0.000 0.000 0.245 108 I C 2.016 178.116 176.117 -0.029 0.000 1.102 108 I CA 0.605 61.894 61.300 -0.019 0.000 1.385 108 I CB -0.114 37.878 38.000 -0.014 0.000 1.064 108 I HN -0.018 nan 8.210 nan 0.000 0.414 109 V N 0.925 120.826 119.914 -0.023 0.000 2.392 109 V HA -0.322 3.798 4.120 0.000 0.000 0.249 109 V C 2.652 178.722 176.094 -0.040 0.000 1.059 109 V CA 2.001 64.284 62.300 -0.029 0.000 1.051 109 V CB -1.181 30.634 31.823 -0.014 0.000 0.658 109 V HN 0.512 nan 8.190 nan 0.000 0.455 110 A N -0.065 122.736 122.820 -0.032 0.000 1.930 110 A HA -0.208 4.112 4.320 0.000 0.000 0.217 110 A C 1.936 179.492 177.584 -0.047 0.000 1.175 110 A CA 1.907 53.922 52.037 -0.037 0.000 0.627 110 A CB -0.528 18.461 19.000 -0.018 0.000 0.815 110 A HN 0.538 nan 8.150 nan 0.000 0.443 111 D N -0.211 120.164 120.400 -0.042 0.000 2.149 111 D HA -0.067 4.573 4.640 0.000 0.000 0.201 111 D C 1.898 178.158 176.300 -0.068 0.000 0.972 111 D CA 1.137 55.109 54.000 -0.047 0.000 0.835 111 D CB -0.217 40.559 40.800 -0.039 0.000 0.966 111 D HN 0.441 nan 8.370 nan 0.000 0.476 112 K N 0.312 120.666 120.400 -0.075 0.000 2.057 112 K HA -0.074 4.246 4.320 0.000 0.000 0.207 112 K C 2.077 178.606 176.600 -0.118 0.000 1.049 112 K CA 0.624 56.850 56.287 -0.101 0.000 0.931 112 K CB -0.071 32.370 32.500 -0.099 0.000 0.714 112 K HN 0.011 nan 8.250 nan 0.000 0.440 113 V N 1.289 121.141 119.914 -0.105 0.000 2.307 113 V HA -0.261 3.860 4.120 0.000 0.000 0.245 113 V C 2.359 178.381 176.094 -0.121 0.000 1.045 113 V CA 2.023 64.251 62.300 -0.120 0.000 1.024 113 V CB -0.696 31.051 31.823 -0.126 0.000 0.651 113 V HN 0.360 nan 8.190 nan 0.000 0.449 114 A N 0.198 122.956 122.820 -0.102 0.000 1.873 114 A HA -0.214 4.106 4.320 0.000 0.000 0.218 114 A C 2.434 179.974 177.584 -0.073 0.000 1.193 114 A CA 2.553 54.540 52.037 -0.085 0.000 0.629 114 A CB -1.020 17.944 19.000 -0.061 0.000 0.826 114 A HN 0.599 nan 8.150 nan 0.000 0.447 115 A N -0.426 122.347 122.820 -0.078 0.000 1.933 115 A HA 0.163 4.484 4.320 0.000 0.000 0.218 115 A C 2.511 180.040 177.584 -0.091 0.000 1.175 115 A CA 2.180 54.172 52.037 -0.075 0.000 0.628 115 A CB -1.037 17.914 19.000 -0.082 0.000 0.814 115 A HN 1.119 nan 8.150 nan 0.000 0.444 116 A N -0.557 122.174 122.820 -0.149 0.000 1.865 116 A HA -0.049 4.271 4.320 0.000 0.000 0.217 116 A C 2.255 179.837 177.584 -0.003 0.000 1.191 116 A CA 1.881 53.795 52.037 -0.204 0.000 0.623 116 A CB -1.080 17.751 19.000 -0.283 0.000 0.826 116 A HN 0.397 nan 8.150 nan 0.000 0.444 117 V N -0.105 119.786 119.914 -0.039 0.000 2.287 117 V HA -0.279 3.841 4.120 0.000 0.000 0.248 117 V C 3.077 179.175 176.094 0.006 0.000 1.053 117 V CA 2.039 64.325 62.300 -0.025 0.000 1.027 117 V CB -1.199 30.572 31.823 -0.087 0.000 0.646 117 V HN 0.641 nan 8.190 nan 0.000 0.447 118 A N -0.150 122.669 122.820 -0.002 0.000 1.986 118 A HA -0.203 4.117 4.320 0.000 0.000 0.220 118 A C 2.160 179.769 177.584 0.041 0.000 1.171 118 A CA 2.286 54.329 52.037 0.010 0.000 0.640 118 A CB -0.489 18.509 19.000 -0.002 0.000 0.811 118 A HN 0.599 nan 8.150 nan 0.000 0.451 119 S N -1.516 114.243 115.700 0.098 0.000 2.597 119 S HA 0.427 4.897 4.470 0.000 0.000 0.224 119 S C 1.083 175.773 174.600 0.150 0.000 0.955 119 S CA 0.508 58.798 58.200 0.151 0.000 0.933 119 S CB 0.153 63.492 63.200 0.231 0.000 0.788 119 S HN 1.735 nan 8.310 nan 0.000 0.488 120 G N 1.140 109.996 108.800 0.094 0.000 2.142 120 G HA2 -0.232 3.728 3.960 0.000 0.000 0.225 120 G HA3 -0.232 3.728 3.960 0.000 0.000 0.225 120 G C -0.220 174.613 174.900 -0.112 0.000 1.015 120 G CA -0.610 44.474 45.100 -0.027 0.000 0.716 120 G HN 0.397 nan 8.290 nan 0.000 0.508 121 F N 0.365 120.248 119.950 -0.112 0.000 2.377 121 F HA 0.730 5.257 4.527 0.000 0.000 0.328 121 F C 1.090 176.723 175.800 -0.277 0.000 1.094 121 F CA -0.886 57.018 58.000 -0.161 0.000 1.093 121 F CB 1.009 39.941 39.000 -0.113 0.000 1.214 121 F HN -0.061 nan 8.300 nan 0.000 0.518 122 M N 2.678 122.071 119.600 -0.345 0.000 2.216 122 M HA 0.334 4.814 4.480 0.000 0.000 0.356 122 M C -0.807 175.262 176.300 -0.385 0.000 1.205 122 M CA -0.421 54.499 55.300 -0.633 0.000 1.122 122 M CB 1.179 32.829 32.600 -1.584 0.000 1.571 122 M HN 0.169 nan 8.290 nan 0.000 0.464 123 V N 5.163 124.928 119.914 -0.249 0.000 2.483 123 V HA 0.459 4.579 4.120 0.000 0.000 0.297 123 V C -0.156 175.938 176.094 0.000 0.000 1.027 123 V CA -0.587 61.666 62.300 -0.077 0.000 0.855 123 V CB 2.079 33.846 31.823 -0.093 0.000 0.995 123 V HN 0.679 nan 8.190 nan 0.000 0.424 124 I N 4.770 125.404 120.570 0.107 0.000 2.307 124 I HA 0.561 4.731 4.170 0.000 0.000 0.287 124 I C 0.566 176.733 176.117 0.083 0.000 1.054 124 I CA -0.257 61.127 61.300 0.141 0.000 1.218 124 I CB 1.246 39.377 38.000 0.219 0.000 1.398 124 I HN 0.653 nan 8.210 nan 0.000 0.475 125 A N 6.216 129.068 122.820 0.054 0.000 2.274 125 A HA 0.543 4.863 4.320 0.000 0.000 0.309 125 A C -0.247 177.376 177.584 0.065 0.000 1.226 125 A CA -0.363 51.695 52.037 0.035 0.000 0.853 125 A CB 0.380 19.375 19.000 -0.008 0.000 1.146 125 A HN 0.775 nan 8.150 nan 0.000 0.518 126 C N 3.057 122.400 119.300 0.073 0.000 2.365 126 C HA 0.767 5.227 4.460 0.000 0.000 0.351 126 C C 0.406 175.424 174.990 0.047 0.000 1.240 126 C CA -0.404 58.663 59.018 0.081 0.000 2.062 126 C CB -0.632 27.187 27.740 0.133 0.000 2.387 126 C HN 0.798 nan 8.230 nan 0.000 0.537 127 I N 0.278 120.872 120.570 0.041 0.000 3.095 127 I HA 1.006 5.176 4.170 0.000 0.000 0.310 127 I C -0.306 175.823 176.117 0.020 0.000 1.196 127 I CA -0.346 60.981 61.300 0.045 0.000 0.985 127 I CB 2.280 40.324 38.000 0.074 0.000 1.250 127 I HN 0.883 nan 8.210 nan 0.000 0.446 128 G N 2.658 111.487 108.800 0.047 0.000 2.347 128 G HA2 0.362 4.322 3.960 0.000 0.000 0.303 128 G HA3 0.362 4.322 3.960 0.000 0.000 0.303 128 G C -2.069 172.880 174.900 0.081 0.000 1.481 128 G CA -0.699 44.404 45.100 0.006 0.000 0.914 128 G HN 1.041 nan 8.290 nan 0.000 0.638 129 E N -0.975 119.326 120.200 0.169 0.000 2.249 129 E HA 0.763 5.114 4.350 0.000 0.000 0.263 129 E C 0.373 177.101 176.600 0.212 0.000 0.950 129 E CA -0.703 55.798 56.400 0.168 0.000 0.827 129 E CB 1.834 31.641 29.700 0.179 0.000 1.220 129 E HN 0.717 nan 8.360 nan 0.000 0.411 130 T N -1.048 113.589 114.554 0.138 0.000 2.862 130 T HA 0.170 4.520 4.350 0.000 0.000 0.276 130 T C 0.879 175.682 174.700 0.171 0.000 0.974 130 T CA -0.822 61.353 62.100 0.125 0.000 0.966 130 T CB 0.933 69.822 68.868 0.034 0.000 1.072 130 T HN 0.448 nan 8.240 nan 0.000 0.538 131 L N 1.042 122.368 121.223 0.172 0.000 2.042 131 L HA -0.061 4.279 4.340 0.000 0.000 0.210 131 L C 2.716 179.615 176.870 0.049 0.000 1.076 131 L CA 1.928 56.862 54.840 0.157 0.000 0.749 131 L CB -1.157 40.978 42.059 0.126 0.000 0.893 131 L HN 0.807 nan 8.230 nan 0.000 0.432 132 Q N -0.216 119.600 119.800 0.025 0.000 2.030 132 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 132 Q C 2.148 178.145 176.000 -0.006 0.000 0.986 132 Q CA 2.277 58.082 55.803 0.002 0.000 0.843 132 Q CB -0.455 28.280 28.738 -0.004 0.000 0.904 132 Q HN 0.570 nan 8.270 nan 0.000 0.420 133 E N 0.245 120.446 120.200 0.003 0.000 2.077 133 E HA -0.197 4.153 4.350 0.000 0.000 0.193 133 E C 2.082 178.658 176.600 -0.039 0.000 0.989 133 E CA 0.939 57.335 56.400 -0.007 0.000 0.800 133 E CB -0.103 29.606 29.700 0.015 0.000 0.746 133 E HN 0.220 nan 8.360 nan 0.000 0.452 134 R N 1.041 121.501 120.500 -0.067 0.000 2.073 134 R HA -0.157 4.183 4.340 0.000 0.000 0.234 134 R C 1.869 178.085 176.300 -0.141 0.000 1.134 134 R CA 1.555 57.551 56.100 -0.174 0.000 0.952 134 R CB 0.049 30.115 30.300 -0.390 0.000 0.850 134 R HN 0.164 nan 8.270 nan 0.000 0.433 135 E N -0.147 120.001 120.200 -0.088 0.000 2.268 135 E HA -0.089 4.262 4.350 0.000 0.000 0.195 135 E C 1.316 177.887 176.600 -0.050 0.000 0.995 135 E CA 1.268 57.630 56.400 -0.064 0.000 0.836 135 E CB 0.196 29.877 29.700 -0.032 0.000 0.763 135 E HN 0.405 nan 8.360 nan 0.000 0.491 136 S N -0.321 115.353 115.700 -0.043 0.000 2.631 136 S HA 0.226 4.697 4.470 0.000 0.000 0.217 136 S C 1.325 175.902 174.600 -0.038 0.000 0.958 136 S CA 0.091 58.271 58.200 -0.033 0.000 0.920 136 S CB 0.467 63.653 63.200 -0.023 0.000 0.776 136 S HN 0.319 nan 8.310 nan 0.000 0.517 137 G N 2.375 111.141 108.800 -0.056 0.000 2.295 137 G HA2 -0.277 3.683 3.960 0.000 0.000 0.287 137 G HA3 -0.277 3.683 3.960 0.000 0.000 0.287 137 G C 0.406 175.279 174.900 -0.046 0.000 1.055 137 G CA 0.054 45.119 45.100 -0.059 0.000 0.922 137 G HN 0.565 nan 8.290 nan 0.000 0.503 138 R N -0.628 119.845 120.500 -0.045 0.000 2.546 138 R HA 0.163 4.504 4.340 0.000 0.000 0.320 138 R C 2.050 178.334 176.300 -0.026 0.000 1.021 138 R CA 0.431 56.514 56.100 -0.029 0.000 1.088 138 R CB 0.063 30.352 30.300 -0.018 0.000 1.278 138 R HN 0.337 nan 8.270 nan 0.000 0.557 139 T N 1.659 116.187 114.554 -0.043 0.000 2.597 139 T HA -0.279 4.071 4.350 0.000 0.000 0.267 139 T C 2.072 176.767 174.700 -0.007 0.000 1.053 139 T CA 2.132 64.217 62.100 -0.024 0.000 1.165 139 T CB -0.146 68.687 68.868 -0.058 0.000 0.863 139 T HN 0.415 nan 8.240 nan 0.000 0.427 140 A N 0.790 123.596 122.820 -0.023 0.000 1.865 140 A HA -0.079 4.241 4.320 0.000 0.000 0.217 140 A C 2.638 180.202 177.584 -0.035 0.000 1.191 140 A CA 1.973 53.994 52.037 -0.026 0.000 0.623 140 A CB -1.267 17.723 19.000 -0.016 0.000 0.826 140 A HN 0.392 nan 8.150 nan 0.000 0.444 141 V N -0.510 119.389 119.914 -0.024 0.000 2.407 141 V HA -0.166 3.954 4.120 0.000 0.000 0.248 141 V C 2.293 178.367 176.094 -0.033 0.000 1.055 141 V CA 2.491 64.776 62.300 -0.026 0.000 1.049 141 V CB -0.457 31.359 31.823 -0.011 0.000 0.662 141 V HN 0.286 nan 8.190 nan 0.000 0.455 142 V N -0.216 119.687 119.914 -0.017 0.000 2.270 142 V HA -0.181 3.939 4.120 0.000 0.000 0.245 142 V C 2.575 178.660 176.094 -0.016 0.000 1.043 142 V CA 2.224 64.520 62.300 -0.006 0.000 1.014 142 V CB -0.266 31.568 31.823 0.019 0.000 0.645 142 V HN 0.459 nan 8.190 nan 0.000 0.447 143 V N -0.149 119.762 119.914 -0.006 0.000 2.358 143 V HA -0.212 3.908 4.120 0.000 0.000 0.246 143 V C 2.178 178.195 176.094 -0.128 0.000 1.047 143 V CA 1.893 64.188 62.300 -0.009 0.000 1.035 143 V CB -0.426 31.426 31.823 0.049 0.000 0.658 143 V HN 0.461 nan 8.190 nan 0.000 0.452 144 L N -0.666 120.439 121.223 -0.196 0.000 2.313 144 L HA -0.079 4.261 4.340 0.000 0.000 0.214 144 L C 2.438 179.072 176.870 -0.393 0.000 1.119 144 L CA 1.308 55.892 54.840 -0.425 0.000 0.809 144 L CB -0.885 40.920 42.059 -0.423 0.000 0.933 144 L HN 0.330 nan 8.230 nan 0.000 0.449 145 T N -0.918 113.522 114.554 -0.190 0.000 2.896 145 T HA -0.133 4.217 4.350 0.000 0.000 0.263 145 T C 1.894 176.528 174.700 -0.111 0.000 1.050 145 T CA 0.951 62.979 62.100 -0.121 0.000 1.140 145 T CB -0.065 68.772 68.868 -0.053 0.000 0.877 145 T HN 0.377 nan 8.240 nan 0.000 0.457 146 Q N 0.272 120.012 119.800 -0.099 0.000 2.124 146 Q HA 0.023 4.363 4.340 0.000 0.000 0.202 146 Q C 2.271 178.218 176.000 -0.088 0.000 0.977 146 Q CA 1.132 56.897 55.803 -0.063 0.000 0.850 146 Q CB -0.238 28.485 28.738 -0.025 0.000 0.901 146 Q HN 0.483 nan 8.270 nan 0.000 0.429 147 I N 0.148 120.608 120.570 -0.182 0.000 2.400 147 I HA -0.145 4.025 4.170 0.000 0.000 0.248 147 I C 2.177 178.183 176.117 -0.186 0.000 1.109 147 I CA 0.706 61.895 61.300 -0.186 0.000 1.425 147 I CB -0.126 37.714 38.000 -0.267 0.000 1.094 147 I HN 0.123 nan 8.210 nan 0.000 0.425 148 A N 0.993 123.581 122.820 -0.386 0.000 1.927 148 A HA -0.316 4.005 4.320 0.000 0.000 0.220 148 A C 2.459 180.096 177.584 0.087 0.000 1.185 148 A CA 2.169 54.176 52.037 -0.050 0.000 0.639 148 A CB -1.207 17.786 19.000 -0.013 0.000 0.820 148 A HN 0.578 nan 8.150 nan 0.000 0.451 149 A N -0.262 122.566 122.820 0.013 0.000 1.883 149 A HA -0.131 4.189 4.320 0.000 0.000 0.217 149 A C 2.153 179.763 177.584 0.044 0.000 1.186 149 A CA 1.695 53.750 52.037 0.030 0.000 0.624 149 A CB -0.604 18.397 19.000 0.002 0.000 0.822 149 A HN 0.544 nan 8.150 nan 0.000 0.444 150 I N -0.486 120.105 120.570 0.035 0.000 2.202 150 I HA -0.222 3.948 4.170 0.000 0.000 0.242 150 I C 2.971 179.123 176.117 0.058 0.000 1.091 150 I CA 0.934 62.241 61.300 0.011 0.000 1.368 150 I CB -0.394 37.590 38.000 -0.026 0.000 1.058 150 I HN 0.347 nan 8.210 nan 0.000 0.410 151 A N 1.228 124.187 122.820 0.232 0.000 1.940 151 A HA -0.279 4.041 4.320 0.000 0.000 0.219 151 A C 2.337 180.085 177.584 0.273 0.000 1.176 151 A CA 2.046 54.341 52.037 0.431 0.000 0.631 151 A CB -0.641 18.812 19.000 0.755 0.000 0.814 151 A HN 0.470 nan 8.150 nan 0.000 0.446 152 K N -1.091 119.429 120.400 0.200 0.000 2.442 152 K HA -0.118 4.202 4.320 0.000 0.000 0.198 152 K C 1.076 177.729 176.600 0.088 0.000 1.044 152 K CA 1.265 57.636 56.287 0.140 0.000 0.948 152 K CB 0.036 32.604 32.500 0.113 0.000 0.762 152 K HN 0.185 nan 8.250 nan 0.000 0.472 153 K N 0.269 120.706 120.400 0.063 0.000 2.360 153 K HA 0.229 4.550 4.320 0.000 0.000 0.196 153 K C 0.400 177.003 176.600 0.005 0.000 1.049 153 K CA 0.082 56.381 56.287 0.019 0.000 1.049 153 K CB 0.536 33.028 32.500 -0.013 0.000 0.881 153 K HN 0.160 nan 8.250 nan 0.000 0.542 154 L N 1.283 122.519 121.223 0.021 0.000 2.352 154 L HA 0.333 4.673 4.340 0.000 0.000 0.269 154 L C 0.200 177.125 176.870 0.093 0.000 1.034 154 L CA -0.674 54.159 54.840 -0.012 0.000 0.806 154 L CB 1.303 43.252 42.059 -0.184 0.000 1.244 154 L HN -0.194 nan 8.230 nan 0.000 0.447 155 K N 0.565 121.012 120.400 0.079 0.000 2.095 155 K HA 0.203 4.523 4.320 0.000 0.000 0.252 155 K C 0.515 177.257 176.600 0.237 0.000 0.977 155 K CA -0.627 55.734 56.287 0.125 0.000 0.900 155 K CB 1.999 34.543 32.500 0.073 0.000 1.060 155 K HN 0.364 nan 8.250 nan 0.000 0.449 156 K N 1.550 122.082 120.400 0.220 0.000 2.059 156 K HA -0.273 4.048 4.320 0.000 0.000 0.212 156 K C 1.793 178.548 176.600 0.259 0.000 1.050 156 K CA 2.074 58.507 56.287 0.244 0.000 0.927 156 K CB -0.196 32.358 32.500 0.090 0.000 0.714 156 K HN 0.703 nan 8.250 nan 0.000 0.447 157 A N 1.425 124.336 122.820 0.152 0.000 1.940 157 A HA -0.223 4.098 4.320 0.000 0.000 0.219 157 A C 1.704 179.359 177.584 0.120 0.000 1.176 157 A CA 2.044 54.150 52.037 0.114 0.000 0.631 157 A CB -0.688 18.351 19.000 0.065 0.000 0.814 157 A HN 0.476 nan 8.150 nan 0.000 0.446 158 D N -0.829 119.628 120.400 0.094 0.000 2.172 158 D HA -0.227 4.413 4.640 0.000 0.000 0.196 158 D C 1.505 177.790 176.300 -0.026 0.000 0.999 158 D CA 1.373 55.369 54.000 -0.007 0.000 0.856 158 D CB -0.458 40.284 40.800 -0.097 0.000 0.934 158 D HN 0.763 nan 8.370 nan 0.000 0.453 159 W N 1.675 122.982 121.300 0.012 0.000 2.336 159 W HA -0.141 4.519 4.660 0.000 0.000 0.277 159 W C 2.581 179.105 176.519 0.007 0.000 1.211 159 W CA 1.039 58.394 57.345 0.018 0.000 1.187 159 W CB -0.553 28.924 29.460 0.028 0.000 1.132 159 W HN -0.023 nan 8.180 nan 0.000 0.562 160 A N 0.103 123.026 122.820 0.172 0.000 2.024 160 A HA -0.163 4.157 4.320 0.000 0.000 0.220 160 A C 1.846 179.444 177.584 0.025 0.000 1.164 160 A CA 1.312 53.406 52.037 0.094 0.000 0.643 160 A CB -0.333 18.703 19.000 0.060 0.000 0.806 160 A HN 0.062 nan 8.150 nan 0.000 0.451 161 K N -0.362 120.021 120.400 -0.028 0.000 2.410 161 K HA 0.313 4.633 4.320 0.000 0.000 0.200 161 K C -0.549 175.968 176.600 -0.138 0.000 1.023 161 K CA 0.125 56.344 56.287 -0.113 0.000 1.149 161 K CB 0.336 32.761 32.500 -0.124 0.000 0.859 161 K HN 0.271 nan 8.250 nan 0.000 0.514 162 V N 1.280 121.154 119.914 -0.067 0.000 2.604 162 V HA 0.403 4.523 4.120 0.000 0.000 0.305 162 V C -0.308 175.820 176.094 0.057 0.000 1.043 162 V CA -0.978 61.279 62.300 -0.073 0.000 0.888 162 V CB 2.362 34.050 31.823 -0.224 0.000 0.995 162 V HN -0.207 nan 8.190 nan 0.000 0.429 163 V N 5.020 124.973 119.914 0.066 0.000 2.735 163 V HA 0.564 4.685 4.120 0.000 0.000 0.310 163 V C -0.656 175.522 176.094 0.139 0.000 1.061 163 V CA -0.640 61.748 62.300 0.146 0.000 0.913 163 V CB 2.234 34.177 31.823 0.200 0.000 1.005 163 V HN 0.592 nan 8.190 nan 0.000 0.428 164 I N 3.104 123.770 120.570 0.160 0.000 2.377 164 I HA 0.696 4.866 4.170 0.000 0.000 0.293 164 I C 0.350 176.543 176.117 0.127 0.000 0.987 164 I CA -0.439 60.944 61.300 0.138 0.000 1.185 164 I CB 1.597 39.689 38.000 0.154 0.000 1.341 164 I HN 0.756 nan 8.210 nan 0.000 0.455 165 A N 6.659 129.551 122.820 0.121 0.000 2.287 165 A HA 0.436 4.756 4.320 0.000 0.000 0.317 165 A C -1.088 176.562 177.584 0.110 0.000 1.220 165 A CA -0.506 51.605 52.037 0.123 0.000 0.835 165 A CB 0.485 19.565 19.000 0.132 0.000 1.180 165 A HN 0.597 nan 8.150 nan 0.000 0.500 166 Y N 2.009 122.287 120.300 -0.037 0.000 2.404 166 Y HA 0.404 4.955 4.550 0.000 0.000 0.344 166 Y C 0.199 176.099 175.900 -0.000 0.000 0.995 166 Y CA 0.026 58.111 58.100 -0.024 0.000 1.201 166 Y CB 0.631 39.039 38.460 -0.088 0.000 1.151 166 Y HN 0.695 nan 8.280 nan 0.000 0.517 167 E N 8.959 128.782 120.200 -0.628 0.000 2.092 167 E HA 0.264 4.614 4.350 0.000 0.000 0.271 167 E C -2.466 173.641 176.600 -0.821 0.000 0.919 167 E CA -2.664 53.375 56.400 -0.602 0.000 0.760 167 E CB 1.066 30.555 29.700 -0.351 0.000 1.106 167 E HN 0.431 nan 8.360 nan 0.000 0.408 168 P HA 0.008 nan 4.420 nan 0.000 0.237 168 P C 0.888 177.799 177.300 -0.650 0.000 1.788 168 P CA 0.044 62.753 63.100 -0.653 0.000 1.061 168 P CB 0.282 31.616 31.700 -0.610 0.000 1.967 169 V N 1.691 121.416 119.914 -0.314 0.000 2.317 169 V HA -0.227 3.893 4.120 0.000 0.000 0.251 169 V C 2.275 178.281 176.094 -0.148 0.000 1.065 169 V CA 2.112 64.298 62.300 -0.190 0.000 1.049 169 V CB -1.485 30.300 31.823 -0.063 0.000 0.651 169 V HN 0.550 nan 8.190 nan 0.000 0.450 170 W N 0.791 122.055 121.300 -0.061 0.000 2.436 170 W HA 0.008 4.668 4.660 0.001 0.000 0.261 170 W C 1.544 178.052 176.519 -0.019 0.000 1.222 170 W CA 1.004 58.330 57.345 -0.033 0.000 1.191 170 W CB -0.807 28.657 29.460 0.007 0.000 1.132 170 W HN 0.365 nan 8.180 nan 0.000 0.596 171 A N 1.138 123.608 122.820 -0.584 0.000 2.508 171 A HA 0.294 4.614 4.320 0.000 0.000 0.257 171 A C 0.608 178.009 177.584 -0.305 0.000 1.226 171 A CA -0.186 51.521 52.037 -0.549 0.000 0.947 171 A CB -0.423 17.966 19.000 -1.018 0.000 1.079 171 A HN 0.352 nan 8.150 nan 0.000 0.531 172 I N -3.790 116.637 120.570 -0.238 0.000 2.405 172 I HA 0.665 4.836 4.170 0.000 0.000 0.280 172 I C 0.397 176.446 176.117 -0.114 0.000 1.027 172 I CA 0.229 61.435 61.300 -0.156 0.000 1.161 172 I CB 0.549 38.462 38.000 -0.145 0.000 1.300 172 I HN 0.390 nan 8.210 nan 0.000 0.463 173 G N 4.050 112.799 108.800 -0.085 0.000 2.138 173 G HA2 -0.274 3.686 3.960 0.000 0.000 0.193 173 G HA3 -0.274 3.686 3.960 0.000 0.000 0.193 173 G C 0.460 175.323 174.900 -0.063 0.000 0.998 173 G CA 0.380 45.437 45.100 -0.072 0.000 0.668 173 G HN 1.006 nan 8.290 nan 0.000 0.516 174 T N -3.662 110.864 114.554 -0.047 0.000 2.958 174 T HA 0.485 4.835 4.350 0.000 0.000 0.256 174 T C 2.223 176.924 174.700 0.002 0.000 0.983 174 T CA 1.770 63.858 62.100 -0.019 0.000 0.924 174 T CB 0.641 69.514 68.868 0.008 0.000 1.136 174 T HN 2.113 nan 8.240 nan 0.000 0.506 175 G N 0.923 109.722 108.800 -0.001 0.000 2.175 175 G HA2 0.065 4.025 3.960 0.000 0.000 0.244 175 G HA3 0.065 4.025 3.960 0.000 0.000 0.244 175 G C 0.198 175.120 174.900 0.037 0.000 0.982 175 G CA 0.426 45.534 45.100 0.014 0.000 0.641 175 G HN 1.077 nan 8.290 nan 0.000 0.527 176 K N -0.017 120.413 120.400 0.049 0.000 2.118 176 K HA 0.869 5.189 4.320 0.000 0.000 0.267 176 K C -0.104 176.524 176.600 0.046 0.000 0.991 176 K CA 0.066 56.419 56.287 0.110 0.000 0.916 176 K CB 2.153 34.797 32.500 0.240 0.000 1.041 176 K HN 1.054 nan 8.250 nan 0.000 0.455 177 V N 1.376 121.350 119.914 0.099 0.000 2.531 177 V HA 0.642 4.762 4.120 0.000 0.000 0.301 177 V C 0.026 176.195 176.094 0.124 0.000 1.034 177 V CA -1.225 61.109 62.300 0.056 0.000 0.865 177 V CB 1.426 33.288 31.823 0.064 0.000 0.995 177 V HN 1.124 nan 8.190 nan 0.000 0.424 178 A N 3.712 126.561 122.820 0.048 0.000 2.328 178 A HA 0.695 5.015 4.320 0.000 0.000 0.284 178 A C 0.575 178.262 177.584 0.171 0.000 1.160 178 A CA -0.082 52.068 52.037 0.188 0.000 0.818 178 A CB 0.440 19.504 19.000 0.106 0.000 1.087 178 A HN 0.959 nan 8.150 nan 0.000 0.504 179 T N 0.477 115.144 114.554 0.188 0.000 2.874 179 T HA 0.489 4.839 4.350 0.000 0.000 0.281 179 T C -2.059 172.671 174.700 0.051 0.000 0.994 179 T CA -1.594 60.566 62.100 0.101 0.000 1.015 179 T CB 0.966 69.888 68.868 0.091 0.000 1.028 179 T HN 0.277 nan 8.240 nan 0.000 0.523 180 P HA -0.034 nan 4.420 nan 0.000 0.220 180 P C 1.451 178.717 177.300 -0.057 0.000 1.148 180 P CA 0.794 63.850 63.100 -0.073 0.000 0.803 180 P CB 0.032 31.699 31.700 -0.056 0.000 0.782 181 Q N -0.328 119.467 119.800 -0.008 0.000 2.084 181 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 181 Q C 2.238 178.254 176.000 0.027 0.000 0.978 181 Q CA 1.642 57.446 55.803 0.001 0.000 0.844 181 Q CB -0.860 27.887 28.738 0.015 0.000 0.898 181 Q HN 0.406 nan 8.270 nan 0.000 0.426 182 Q N -0.544 119.308 119.800 0.086 0.000 2.123 182 Q HA 0.009 4.349 4.340 0.000 0.000 0.199 182 Q C 2.057 178.161 176.000 0.174 0.000 0.966 182 Q CA 1.115 57.011 55.803 0.155 0.000 0.845 182 Q CB -0.184 28.734 28.738 0.299 0.000 0.907 182 Q HN 0.419 nan 8.270 nan 0.000 0.439 183 A N 0.868 123.763 122.820 0.125 0.000 1.902 183 A HA -0.276 4.044 4.320 0.000 0.000 0.217 183 A C 2.083 179.650 177.584 -0.028 0.000 1.181 183 A CA 1.697 53.782 52.037 0.079 0.000 0.623 183 A CB -0.530 18.270 19.000 -0.333 0.000 0.818 183 A HN 0.262 nan 8.150 nan 0.000 0.443 184 Q N 0.415 120.152 119.800 -0.104 0.000 2.061 184 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 184 Q C 1.974 177.962 176.000 -0.020 0.000 0.984 184 Q CA 2.531 58.275 55.803 -0.099 0.000 0.846 184 Q CB -0.488 28.193 28.738 -0.095 0.000 0.902 184 Q HN 0.775 nan 8.270 nan 0.000 0.421 185 E N -0.855 119.340 120.200 -0.008 0.000 2.077 185 E HA -0.211 4.139 4.350 0.000 0.000 0.193 185 E C 1.785 178.365 176.600 -0.033 0.000 0.989 185 E CA 1.211 57.604 56.400 -0.011 0.000 0.800 185 E CB -0.348 29.348 29.700 -0.007 0.000 0.746 185 E HN 0.423 nan 8.360 nan 0.000 0.452 186 A N 1.063 123.842 122.820 -0.067 0.000 1.902 186 A HA -0.211 4.109 4.320 0.000 0.000 0.217 186 A C 2.012 179.470 177.584 -0.211 0.000 1.181 186 A CA 1.689 53.559 52.037 -0.279 0.000 0.623 186 A CB -1.010 17.529 19.000 -0.768 0.000 0.818 186 A HN 0.465 nan 8.150 nan 0.000 0.443 187 H N -0.984 117.967 119.070 -0.200 0.000 2.423 187 H HA -0.018 4.538 4.556 0.000 0.000 0.297 187 H C 2.491 177.789 175.328 -0.050 0.000 1.075 187 H CA 0.958 56.951 56.048 -0.091 0.000 1.342 187 H CB 0.027 29.771 29.762 -0.030 0.000 1.395 187 H HN 0.575 nan 8.280 nan 0.000 0.530 188 A N 1.017 123.878 122.820 0.069 0.000 1.968 188 A HA -0.099 4.221 4.320 0.000 0.000 0.217 188 A C 2.382 179.986 177.584 0.033 0.000 1.169 188 A CA 0.691 52.751 52.037 0.039 0.000 0.638 188 A CB -0.538 18.471 19.000 0.015 0.000 0.812 188 A HN 0.259 nan 8.150 nan 0.000 0.446 189 L N -0.085 121.146 121.223 0.014 0.000 2.046 189 L HA -0.116 4.224 4.340 0.000 0.000 0.208 189 L C 2.217 179.128 176.870 0.069 0.000 1.077 189 L CA 1.697 56.554 54.840 0.029 0.000 0.747 189 L CB -0.339 41.711 42.059 -0.016 0.000 0.896 189 L HN 0.427 nan 8.230 nan 0.000 0.432 190 I N -1.004 119.583 120.570 0.028 0.000 2.226 190 I HA -0.304 3.866 4.170 0.000 0.000 0.245 190 I C 2.710 178.907 176.117 0.134 0.000 1.100 190 I CA 1.325 62.666 61.300 0.070 0.000 1.374 190 I CB -0.394 37.616 38.000 0.017 0.000 1.057 190 I HN 0.207 nan 8.210 nan 0.000 0.413 191 R N 0.258 120.812 120.500 0.089 0.000 2.062 191 R HA -0.116 4.224 4.340 0.000 0.000 0.229 191 R C 2.583 178.917 176.300 0.057 0.000 1.128 191 R CA 1.553 57.695 56.100 0.069 0.000 0.960 191 R CB -0.165 30.165 30.300 0.050 0.000 0.855 191 R HN 0.199 nan 8.270 nan 0.000 0.432 192 S N 0.007 115.744 115.700 0.063 0.000 2.368 192 S HA -0.241 4.229 4.470 0.000 0.000 0.226 192 S C 1.275 175.914 174.600 0.065 0.000 1.044 192 S CA 1.763 59.992 58.200 0.049 0.000 1.062 192 S CB -0.452 62.784 63.200 0.060 0.000 0.931 192 S HN 0.536 nan 8.310 nan 0.000 0.440 193 W N 1.841 123.116 121.300 -0.043 0.000 2.338 193 W HA -0.170 4.490 4.660 0.000 0.000 0.304 193 W C 2.012 178.481 176.519 -0.084 0.000 1.212 193 W CA 1.335 58.653 57.345 -0.044 0.000 1.264 193 W CB -0.509 28.941 29.460 -0.018 0.000 1.142 193 W HN 0.033 nan 8.180 nan 0.000 0.512 194 V N -0.106 119.885 119.914 0.129 0.000 2.295 194 V HA -0.343 3.777 4.120 0.000 0.000 0.246 194 V C 2.457 178.351 176.094 -0.333 0.000 1.049 194 V CA 2.100 64.298 62.300 -0.170 0.000 1.024 194 V CB -1.516 30.227 31.823 -0.134 0.000 0.648 194 V HN 0.318 nan 8.190 nan 0.000 0.447 195 S N 0.270 115.847 115.700 -0.205 0.000 2.359 195 S HA -0.256 4.214 4.470 0.000 0.000 0.222 195 S C 2.219 176.682 174.600 -0.229 0.000 1.038 195 S CA 2.469 60.558 58.200 -0.185 0.000 1.051 195 S CB -0.400 62.737 63.200 -0.105 0.000 0.944 195 S HN 0.682 nan 8.310 nan 0.000 0.433 196 S N 1.186 116.736 115.700 -0.250 0.000 2.368 196 S HA 0.027 4.497 4.470 0.000 0.000 0.224 196 S C 1.863 176.243 174.600 -0.366 0.000 1.029 196 S CA 0.877 58.918 58.200 -0.264 0.000 0.988 196 S CB -0.194 62.863 63.200 -0.238 0.000 0.838 196 S HN 0.478 nan 8.310 nan 0.000 0.462 197 K N 0.228 120.270 120.400 -0.596 0.000 2.308 197 K HA 0.275 4.595 4.320 0.000 0.000 0.197 197 K C 1.510 177.808 176.600 -0.503 0.000 1.049 197 K CA 0.447 56.330 56.287 -0.674 0.000 0.991 197 K CB 0.095 31.814 32.500 -1.300 0.000 0.836 197 K HN 0.366 nan 8.250 nan 0.000 0.500 198 I N -0.721 119.546 120.570 -0.505 0.000 3.366 198 I HA 0.208 4.379 4.170 0.000 0.000 0.267 198 I C 0.929 176.858 176.117 -0.314 0.000 1.149 198 I CA 0.464 61.507 61.300 -0.428 0.000 1.436 198 I CB -0.244 37.346 38.000 -0.683 0.000 1.379 198 I HN 0.054 nan 8.210 nan 0.000 0.460 199 G N 0.071 108.694 108.800 -0.295 0.000 2.368 199 G HA2 0.380 4.340 3.960 0.000 0.000 0.301 199 G HA3 0.380 4.340 3.960 0.000 0.000 0.301 199 G C 0.105 174.903 174.900 -0.170 0.000 1.640 199 G CA -0.106 44.875 45.100 -0.199 0.000 0.941 199 G HN 0.170 nan 8.290 nan 0.000 0.695 200 A N 0.306 123.054 122.820 -0.120 0.000 2.014 200 A HA 0.121 4.441 4.320 0.000 0.000 0.218 200 A C 2.036 179.576 177.584 -0.073 0.000 1.163 200 A CA 2.359 54.342 52.037 -0.091 0.000 0.652 200 A CB -0.358 18.601 19.000 -0.069 0.000 0.808 200 A HN 0.885 nan 8.150 nan 0.000 0.449 201 D N 0.193 120.550 120.400 -0.071 0.000 2.091 201 D HA -0.114 4.526 4.640 0.000 0.000 0.199 201 D C 1.798 178.068 176.300 -0.049 0.000 0.980 201 D CA 1.567 55.538 54.000 -0.048 0.000 0.831 201 D CB -1.135 39.643 40.800 -0.037 0.000 0.987 201 D HN 0.196 nan 8.370 nan 0.000 0.460 202 V N 1.666 121.528 119.914 -0.088 0.000 2.295 202 V HA -0.221 3.899 4.120 0.000 0.000 0.246 202 V C 2.905 178.939 176.094 -0.100 0.000 1.049 202 V CA 1.949 64.186 62.300 -0.104 0.000 1.024 202 V CB -1.085 30.592 31.823 -0.244 0.000 0.648 202 V HN 0.391 nan 8.190 nan 0.000 0.447 203 A N 0.714 123.454 122.820 -0.133 0.000 1.873 203 A HA -0.194 4.126 4.320 0.000 0.000 0.218 203 A C 2.433 180.002 177.584 -0.024 0.000 1.193 203 A CA 2.291 54.276 52.037 -0.086 0.000 0.629 203 A CB -1.420 17.525 19.000 -0.091 0.000 0.826 203 A HN 0.555 nan 8.150 nan 0.000 0.447 204 G N -1.152 107.635 108.800 -0.021 0.000 2.443 204 G HA2 -0.129 3.831 3.960 0.000 0.000 0.219 204 G HA3 -0.129 3.831 3.960 0.000 0.000 0.219 204 G C 1.297 176.210 174.900 0.022 0.000 1.131 204 G CA 0.850 45.950 45.100 -0.001 0.000 0.775 204 G HN 0.659 nan 8.290 nan 0.000 0.547 205 E N -0.771 119.447 120.200 0.029 0.000 2.479 205 E HA 0.133 4.483 4.350 0.000 0.000 0.193 205 E C 0.056 176.707 176.600 0.084 0.000 1.049 205 E CA -0.508 55.924 56.400 0.054 0.000 0.870 205 E CB 0.300 30.032 29.700 0.054 0.000 0.944 205 E HN 0.286 nan 8.360 nan 0.000 0.492 206 L N 1.755 123.031 121.223 0.088 0.000 2.319 206 L HA 0.173 4.513 4.340 0.000 0.000 0.280 206 L C -0.302 176.648 176.870 0.134 0.000 1.099 206 L CA -0.172 54.748 54.840 0.133 0.000 0.828 206 L CB 0.522 42.666 42.059 0.142 0.000 1.150 206 L HN -0.282 nan 8.230 nan 0.000 0.442 207 R N 5.412 126.007 120.500 0.157 0.000 2.234 207 R HA 0.494 4.834 4.340 0.000 0.000 0.324 207 R C -0.866 175.537 176.300 0.171 0.000 1.054 207 R CA 0.177 56.374 56.100 0.161 0.000 0.912 207 R CB 0.424 30.831 30.300 0.178 0.000 1.030 207 R HN 0.613 nan 8.270 nan 0.000 0.455 208 I N 5.426 126.099 120.570 0.173 0.000 2.405 208 I HA 0.231 4.402 4.170 0.000 0.000 0.280 208 I C -0.417 175.842 176.117 0.236 0.000 1.027 208 I CA -0.395 61.000 61.300 0.157 0.000 1.161 208 I CB 0.733 38.800 38.000 0.113 0.000 1.300 208 I HN 0.297 nan 8.210 nan 0.000 0.463 209 L N 5.238 126.584 121.223 0.204 0.000 2.395 209 L HA 0.304 4.644 4.340 0.000 0.000 0.269 209 L C -0.470 176.622 176.870 0.368 0.000 1.133 209 L CA -0.709 54.281 54.840 0.250 0.000 0.812 209 L CB 0.486 42.664 42.059 0.197 0.000 1.125 209 L HN 0.430 nan 8.230 nan 0.000 0.452 210 Y N 0.905 121.365 120.300 0.268 0.000 2.350 210 Y HA 0.394 4.944 4.550 -0.000 0.000 0.340 210 Y C 0.794 176.888 175.900 0.322 0.000 1.006 210 Y CA -0.863 57.463 58.100 0.377 0.000 1.166 210 Y CB 1.436 40.077 38.460 0.300 0.000 1.168 210 Y HN 0.583 nan 8.280 nan 0.000 0.502 211 G N 4.111 112.760 108.800 -0.252 0.000 3.805 211 G HA2 0.354 4.314 3.960 0.000 0.000 0.290 211 G HA3 0.354 4.314 3.960 0.000 0.000 0.290 211 G C 0.441 175.084 174.900 -0.428 0.000 1.077 211 G CA 0.132 45.117 45.100 -0.192 0.000 0.852 211 G HN 0.975 nan 8.290 nan 0.000 0.531 212 G N -0.113 108.101 108.800 -0.977 0.000 2.543 212 G HA2 0.395 4.355 3.960 0.000 0.000 0.267 212 G HA3 0.395 4.355 3.960 0.000 0.000 0.267 212 G C -0.030 174.753 174.900 -0.195 0.000 1.406 212 G CA -0.310 44.390 45.100 -0.666 0.000 1.048 212 G HN 0.174 nan 8.290 nan 0.000 0.548 213 S N -0.938 114.742 115.700 -0.034 0.000 2.430 213 S HA 0.444 4.914 4.470 0.000 0.000 0.282 213 S C -0.426 174.261 174.600 0.145 0.000 1.186 213 S CA -0.383 57.842 58.200 0.041 0.000 1.060 213 S CB -0.159 63.048 63.200 0.011 0.000 0.966 213 S HN 0.392 nan 8.310 nan 0.000 0.501 214 V N 6.312 126.289 119.914 0.104 0.000 2.638 214 V HA 0.541 4.662 4.120 0.000 0.000 0.306 214 V C -0.318 175.773 176.094 -0.005 0.000 1.052 214 V CA -0.905 61.441 62.300 0.077 0.000 0.885 214 V CB 2.132 33.982 31.823 0.044 0.000 0.999 214 V HN 0.983 nan 8.190 nan 0.000 0.424 215 N N 2.807 121.495 118.700 -0.020 0.000 3.343 215 N HA 0.507 5.247 4.740 0.000 0.000 0.330 215 N C 0.940 176.419 175.510 -0.052 0.000 1.560 215 N CA -0.027 53.009 53.050 -0.024 0.000 0.752 215 N CB 0.882 39.371 38.487 0.004 0.000 1.863 215 N HN 0.458 nan 8.380 nan 0.000 0.636 216 G N -0.735 108.046 108.800 -0.030 0.000 2.464 216 G HA2 -0.130 3.830 3.960 0.000 0.000 0.217 216 G HA3 -0.130 3.830 3.960 0.000 0.000 0.217 216 G C 0.883 175.772 174.900 -0.017 0.000 1.138 216 G CA 0.295 45.375 45.100 -0.033 0.000 0.793 216 G HN 0.525 nan 8.290 nan 0.000 0.539 217 K N 0.605 121.003 120.400 -0.003 0.000 2.486 217 K HA -0.011 4.309 4.320 0.000 0.000 0.194 217 K C 1.506 178.115 176.600 0.015 0.000 1.033 217 K CA 0.926 57.217 56.287 0.007 0.000 1.004 217 K CB 0.153 32.660 32.500 0.012 0.000 0.798 217 K HN 0.489 nan 8.250 nan 0.000 0.495 218 N N -1.283 117.426 118.700 0.014 0.000 2.067 218 N HA 0.061 4.801 4.740 0.000 0.000 0.227 218 N C 1.146 176.689 175.510 0.056 0.000 1.348 218 N CA 0.335 53.407 53.050 0.037 0.000 0.879 218 N CB 0.274 38.790 38.487 0.048 0.000 1.109 218 N HN -0.057 nan 8.380 nan 0.000 0.501 219 A N 1.654 124.476 122.820 0.003 0.000 1.898 219 A HA -0.019 4.301 4.320 0.000 0.000 0.216 219 A C 2.336 180.041 177.584 0.201 0.000 1.181 219 A CA 1.200 53.231 52.037 -0.009 0.000 0.620 219 A CB -0.467 18.371 19.000 -0.271 0.000 0.819 219 A HN 0.211 nan 8.150 nan 0.000 0.442 220 R N -0.327 120.243 120.500 0.117 0.000 2.096 220 R HA -0.099 4.241 4.340 0.000 0.000 0.229 220 R C 2.334 178.727 176.300 0.156 0.000 1.134 220 R CA 2.423 58.610 56.100 0.144 0.000 0.917 220 R CB -1.365 28.977 30.300 0.071 0.000 0.832 220 R HN 0.508 nan 8.270 nan 0.000 0.430 221 T N 1.167 115.777 114.554 0.094 0.000 2.721 221 T HA -0.184 4.166 4.350 0.000 0.000 0.268 221 T C 1.762 176.492 174.700 0.050 0.000 1.038 221 T CA 1.589 63.723 62.100 0.057 0.000 1.145 221 T CB -0.251 68.638 68.868 0.035 0.000 0.858 221 T HN 0.120 nan 8.240 nan 0.000 0.459 222 L N -0.902 120.384 121.223 0.107 0.000 2.072 222 L HA -0.011 4.329 4.340 0.000 0.000 0.205 222 L C 2.347 179.253 176.870 0.060 0.000 1.079 222 L CA 1.214 56.093 54.840 0.066 0.000 0.752 222 L CB -0.433 41.744 42.059 0.196 0.000 0.906 222 L HN 0.241 nan 8.230 nan 0.000 0.436 223 Y N 0.695 121.074 120.300 0.132 0.000 2.421 223 Y HA -0.193 4.357 4.550 0.000 0.000 0.292 223 Y C 2.404 178.297 175.900 -0.013 0.000 1.136 223 Y CA 1.244 59.374 58.100 0.050 0.000 1.255 223 Y CB -0.068 38.500 38.460 0.180 0.000 0.991 223 Y HN 0.209 nan 8.280 nan 0.000 0.552 224 Q N -0.160 119.596 119.800 -0.074 0.000 2.451 224 Q HA -0.037 4.303 4.340 0.000 0.000 0.206 224 Q C 0.037 175.930 176.000 -0.179 0.000 0.947 224 Q CA 0.026 55.753 55.803 -0.127 0.000 0.937 224 Q CB 0.211 28.938 28.738 -0.018 0.000 1.025 224 Q HN 0.340 nan 8.270 nan 0.000 0.511 225 Q N 0.590 120.267 119.800 -0.206 0.000 2.297 225 Q HA 0.002 4.342 4.340 0.000 0.000 0.267 225 Q C 0.465 176.329 176.000 -0.227 0.000 1.006 225 Q CA 0.266 55.952 55.803 -0.195 0.000 0.896 225 Q CB 0.692 29.302 28.738 -0.213 0.000 1.186 225 Q HN 0.248 nan 8.270 nan 0.000 0.392 226 R N 2.655 123.060 120.500 -0.158 0.000 2.208 226 R HA -0.227 4.113 4.340 0.000 0.000 0.262 226 R C 0.091 176.317 176.300 -0.124 0.000 1.166 226 R CA 2.020 58.044 56.100 -0.128 0.000 0.987 226 R CB 0.321 30.574 30.300 -0.079 0.000 0.887 226 R HN 0.628 nan 8.270 nan 0.000 0.459 227 D N -0.385 119.943 120.400 -0.121 0.000 2.363 227 D HA 0.071 4.711 4.640 0.000 0.000 0.214 227 D C -0.459 175.810 176.300 -0.051 0.000 1.093 227 D CA 0.082 54.053 54.000 -0.047 0.000 0.837 227 D CB 0.779 41.600 40.800 0.035 0.000 0.948 227 D HN -0.007 nan 8.370 nan 0.000 0.507 228 V N 1.614 121.380 119.914 -0.246 0.000 2.432 228 V HA 0.163 4.283 4.120 0.000 0.000 0.275 228 V C 0.487 176.446 176.094 -0.225 0.000 1.043 228 V CA -0.240 61.879 62.300 -0.301 0.000 0.925 228 V CB 1.140 32.682 31.823 -0.467 0.000 0.985 228 V HN 0.022 nan 8.190 nan 0.000 0.466 229 N N 3.573 122.270 118.700 -0.005 0.000 2.416 229 N HA 0.542 5.282 4.740 0.000 0.000 0.267 229 N C 0.341 175.975 175.510 0.207 0.000 1.294 229 N CA 0.236 53.354 53.050 0.113 0.000 0.891 229 N CB 1.119 39.684 38.487 0.130 0.000 1.238 229 N HN 0.972 nan 8.380 nan 0.000 0.508 230 G N 0.410 109.249 108.800 0.065 0.000 2.331 230 G HA2 0.002 3.962 3.960 0.000 0.000 0.479 230 G HA3 0.002 3.962 3.960 0.000 0.000 0.479 230 G C -1.810 172.825 174.900 -0.442 0.000 1.262 230 G CA -1.050 43.980 45.100 -0.117 0.000 1.029 230 G HN 0.069 nan 8.290 nan 0.000 0.487 231 F N -0.847 119.252 119.950 0.248 0.000 2.591 231 F HA 0.693 5.221 4.527 0.001 0.000 0.309 231 F C -0.271 175.643 175.800 0.190 0.000 1.098 231 F CA -0.823 57.328 58.000 0.253 0.000 0.937 231 F CB 2.262 41.412 39.000 0.251 0.000 1.250 231 F HN 0.515 nan 8.300 nan 0.000 0.447 232 L N 5.290 126.705 121.223 0.320 0.000 2.318 232 L HA 0.831 5.171 4.340 0.000 0.000 0.277 232 L C -0.802 176.150 176.870 0.137 0.000 1.008 232 L CA -0.677 54.269 54.840 0.178 0.000 0.846 232 L CB 0.721 42.858 42.059 0.130 0.000 1.220 232 L HN 0.508 nan 8.230 nan 0.000 0.423 233 V N 2.075 122.034 119.914 0.076 0.000 3.119 233 V HA 1.039 5.159 4.120 0.000 0.000 0.311 233 V C 0.362 176.416 176.094 -0.067 0.000 1.259 233 V CA -0.149 62.173 62.300 0.038 0.000 1.067 233 V CB 1.089 32.970 31.823 0.096 0.000 1.123 233 V HN 0.738 nan 8.190 nan 0.000 0.463 239 K N 4.215 124.747 120.400 0.219 0.000 2.495 239 K HA 0.662 4.982 4.320 0.000 0.000 0.268 239 K C -2.230 174.546 176.600 0.294 0.000 1.008 239 K CA -1.567 54.845 56.287 0.208 0.000 0.882 239 K CB 1.948 34.531 32.500 0.139 0.000 1.443 239 K HN 0.070 nan 8.250 nan 0.000 0.447 240 P HA -0.122 nan 4.420 nan 0.000 0.220 240 P C 0.177 177.613 177.300 0.228 0.000 1.148 240 P CA 1.243 64.454 63.100 0.184 0.000 0.803 240 P CB 0.304 32.054 31.700 0.083 0.000 0.782 241 E N -1.894 118.418 120.200 0.187 0.000 2.409 241 E HA -0.124 4.226 4.350 0.000 0.000 0.198 241 E C 1.428 178.139 176.600 0.184 0.000 1.024 241 E CA 0.332 56.817 56.400 0.142 0.000 0.861 241 E CB -1.081 28.674 29.700 0.091 0.000 0.788 241 E HN 0.184 nan 8.360 nan 0.000 0.521 242 F N 0.597 120.612 119.950 0.107 0.000 2.154 242 F HA -0.267 4.260 4.527 -0.000 0.000 0.301 242 F C 1.848 177.654 175.800 0.011 0.000 1.087 242 F CA 0.915 58.945 58.000 0.050 0.000 1.274 242 F CB -0.479 38.570 39.000 0.082 0.000 1.009 242 F HN -0.113 nan 8.300 nan 0.000 0.485 243 V N 0.467 120.406 119.914 0.042 0.000 2.278 243 V HA -0.367 3.754 4.120 0.000 0.000 0.251 243 V C 2.200 178.221 176.094 -0.122 0.000 1.062 243 V CA 2.420 64.690 62.300 -0.051 0.000 1.038 243 V CB -0.691 31.208 31.823 0.127 0.000 0.646 243 V HN 0.292 nan 8.190 nan 0.000 0.447 244 D N -0.622 119.737 120.400 -0.067 0.000 2.183 244 D HA -0.049 4.591 4.640 0.000 0.000 0.203 244 D C 2.036 178.246 176.300 -0.150 0.000 0.969 244 D CA 0.978 54.930 54.000 -0.080 0.000 0.842 244 D CB -0.077 40.699 40.800 -0.039 0.000 0.957 244 D HN 0.417 nan 8.370 nan 0.000 0.484 245 I N 0.822 121.267 120.570 -0.208 0.000 2.286 245 I HA -0.229 3.941 4.170 0.000 0.000 0.248 245 I C 2.326 178.256 176.117 -0.313 0.000 1.115 245 I CA 0.716 61.828 61.300 -0.313 0.000 1.392 245 I CB -0.027 37.817 38.000 -0.260 0.000 1.065 245 I HN -0.061 nan 8.210 nan 0.000 0.418 246 I N 0.497 120.808 120.570 -0.433 0.000 2.179 246 I HA -0.298 3.872 4.170 0.000 0.000 0.242 246 I C 2.322 178.361 176.117 -0.129 0.000 1.088 246 I CA 1.401 62.481 61.300 -0.367 0.000 1.357 246 I CB -0.479 37.224 38.000 -0.495 0.000 1.051 246 I HN 0.138 nan 8.210 nan 0.000 0.409 247 K N 1.110 121.442 120.400 -0.113 0.000 2.281 247 K HA -0.106 4.214 4.320 0.000 0.000 0.203 247 K C 1.936 178.461 176.600 -0.124 0.000 1.046 247 K CA 1.430 57.681 56.287 -0.061 0.000 0.938 247 K CB -0.299 32.169 32.500 -0.053 0.000 0.737 247 K HN 0.347 nan 8.250 nan 0.000 0.458 248 A N 1.724 124.470 122.820 -0.123 0.000 2.238 248 A HA -0.044 4.276 4.320 0.000 0.000 0.208 248 A C 1.894 179.366 177.584 -0.186 0.000 1.177 248 A CA 1.026 53.009 52.037 -0.090 0.000 0.804 248 A CB -0.576 18.395 19.000 -0.048 0.000 0.823 248 A HN 0.394 nan 8.150 nan 0.000 0.482 249 T N -2.629 111.730 114.554 -0.325 0.000 3.252 249 T HA 0.125 4.475 4.350 0.000 0.000 0.250 249 T C 0.760 175.098 174.700 -0.603 0.000 1.123 249 T CA -0.024 61.650 62.100 -0.709 0.000 1.006 249 T CB -0.027 68.585 68.868 -0.427 0.000 0.992 249 T HN 0.297 nan 8.240 nan 0.000 0.547 250 Q N 0.000 119.506 119.800 -0.490 0.000 2.315 250 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 250 Q CA 0.000 55.596 55.803 -0.344 0.000 1.022 250 Q CB 0.000 28.473 28.738 -0.441 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481