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 1kiu_1_H DATA FIRST_RESID 1 DATA SEQUENCE FAcKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFcHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRNTNNYNSD DFQFVWNIYA DATA SEQUENCE NNDVVVPTGG cDVSARDVTV TLPDYPGSVP IPLTVYcAKS QNLGYYLSGT DATA SEQUENCE TADAGNSIFT NTASFSPAQG VGVQLTRNGT IIPANNTVSL GAVGTSAVSL DATA SEQUENCE GLTANYARTG GQVTAGNVQS IIGVTFVYQ 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.671 175.800 -0.214 0.000 0.967 1 F CA 0.000 57.908 58.000 -0.153 0.000 1.383 1 F CB 0.000 38.944 39.000 -0.094 0.000 1.145 2 A N 3.399 125.519 122.820 -1.167 0.000 2.587 2 A HA 0.897 5.217 4.320 -0.000 0.000 0.293 2 A C -1.696 175.324 177.584 -0.940 0.000 1.087 2 A CA -0.605 50.987 52.037 -0.742 0.000 0.692 2 A CB 1.473 20.249 19.000 -0.373 0.000 1.291 2 A HN 1.069 nan 8.150 nan 0.000 0.407 3 c N 0.548 118.948 118.600 -0.333 0.000 2.898 3 c HA 0.868 5.438 4.570 -0.000 0.000 0.304 3 c C -0.364 173.818 174.090 0.154 0.000 1.237 3 c CA -0.763 55.475 56.329 -0.151 0.000 1.529 3 c CB 1.746 44.240 42.510 -0.027 0.000 2.021 3 c HN 1.063 nan 8.230 nan 0.000 0.474 4 K N 0.175 120.686 120.400 0.184 0.000 2.443 4 K HA 0.726 5.046 4.320 -0.000 0.000 0.251 4 K C -0.989 175.769 176.600 0.262 0.000 0.972 4 K CA -0.128 56.296 56.287 0.229 0.000 0.833 4 K CB 1.802 34.400 32.500 0.163 0.000 1.317 4 K HN 0.519 nan 8.250 nan 0.000 0.441 5 T N 0.864 115.575 114.554 0.263 0.000 2.909 5 T HA 0.331 4.681 4.350 -0.000 0.000 0.286 5 T C 1.311 176.147 174.700 0.227 0.000 1.002 5 T CA 0.161 62.406 62.100 0.242 0.000 1.074 5 T CB 1.215 70.240 68.868 0.262 0.000 0.984 5 T HN 0.694 nan 8.240 nan 0.000 0.495 6 A N 3.921 126.893 122.820 0.252 0.000 1.958 6 A HA -0.144 4.176 4.320 -0.000 0.000 0.221 6 A C 2.087 179.753 177.584 0.136 0.000 1.178 6 A CA 1.615 53.784 52.037 0.220 0.000 0.642 6 A CB -0.491 18.650 19.000 0.235 0.000 0.816 6 A HN 0.849 nan 8.150 nan 0.000 0.453 7 N N -0.986 117.802 118.700 0.148 0.000 2.571 7 N HA 0.024 4.764 4.740 -0.000 0.000 0.189 7 N C 1.285 176.853 175.510 0.097 0.000 1.154 7 N CA 1.236 54.358 53.050 0.119 0.000 0.907 7 N CB 0.179 38.760 38.487 0.155 0.000 0.977 7 N HN 0.740 nan 8.380 nan 0.000 0.449 8 G N -0.370 108.494 108.800 0.107 0.000 2.254 8 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.225 8 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.225 8 G C 0.316 175.275 174.900 0.100 0.000 1.003 8 G CA 0.095 45.245 45.100 0.084 0.000 0.622 8 G HN 0.317 nan 8.290 nan 0.000 0.507 9 T N 2.002 116.633 114.554 0.127 0.000 2.902 9 T HA 0.548 4.898 4.350 -0.000 0.000 0.301 9 T C 0.558 175.350 174.700 0.153 0.000 1.012 9 T CA 1.016 63.192 62.100 0.127 0.000 1.151 9 T CB 1.305 70.259 68.868 0.143 0.000 0.946 9 T HN 1.388 nan 8.240 nan 0.000 0.542 10 A N 3.620 126.507 122.820 0.110 0.000 2.350 10 A HA 0.849 5.169 4.320 -0.000 0.000 0.318 10 A C -0.656 176.970 177.584 0.071 0.000 1.132 10 A CA -0.838 51.272 52.037 0.121 0.000 0.811 10 A CB 1.077 20.133 19.000 0.094 0.000 1.313 10 A HN 0.820 nan 8.150 nan 0.000 0.454 11 I N 2.418 123.047 120.570 0.099 0.000 2.439 11 I HA 0.321 4.491 4.170 -0.000 0.000 0.283 11 I C -2.211 173.959 176.117 0.089 0.000 1.023 11 I CA -1.936 59.368 61.300 0.007 0.000 1.100 11 I CB 2.258 40.225 38.000 -0.056 0.000 1.238 11 I HN 0.528 nan 8.210 nan 0.000 0.445 12 P HA 0.186 nan 4.420 nan 0.000 0.275 12 P C -0.000 177.283 177.300 -0.028 0.000 1.270 12 P CA -0.301 62.792 63.100 -0.012 0.000 0.791 12 P CB 0.730 32.396 31.700 -0.057 0.000 1.089 13 I N -3.933 116.626 120.570 -0.019 0.000 2.948 13 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 13 I C 1.432 177.293 176.117 -0.428 0.000 1.226 13 I CA 0.506 61.769 61.300 -0.062 0.000 1.413 13 I CB -1.117 36.865 38.000 -0.029 0.000 1.352 13 I HN 0.751 nan 8.210 nan 0.000 0.597 14 G N 2.574 110.786 108.800 -0.980 0.000 2.258 14 G HA2 0.052 4.012 3.960 -0.000 0.000 0.233 14 G HA3 0.052 4.012 3.960 -0.000 0.000 0.233 14 G C 0.769 175.130 174.900 -0.899 0.000 1.006 14 G CA -0.003 44.169 45.100 -1.546 0.000 0.620 14 G HN 2.339 nan 8.290 nan 0.000 0.511 15 G N -1.260 106.978 108.800 -0.936 0.000 2.698 15 G HA2 0.513 4.473 3.960 -0.000 0.000 0.225 15 G HA3 0.513 4.473 3.960 -0.000 0.000 0.225 15 G C 0.866 175.267 174.900 -0.833 0.000 1.345 15 G CA 0.774 45.017 45.100 -1.429 0.000 0.871 15 G HN 2.735 nan 8.290 nan 0.000 0.540 16 G N -2.153 106.196 108.800 -0.752 0.000 2.403 16 G HA2 0.735 4.695 3.960 -0.000 0.000 0.223 16 G HA3 0.735 4.695 3.960 -0.000 0.000 0.223 16 G C -0.165 174.453 174.900 -0.470 0.000 1.287 16 G CA 1.104 45.928 45.100 -0.461 0.000 0.982 16 G HN 2.863 nan 8.290 nan 0.000 0.471 17 S N -1.179 114.298 115.700 -0.371 0.000 2.671 17 S HA 1.044 5.514 4.470 -0.000 0.000 0.277 17 S C -0.455 173.965 174.600 -0.300 0.000 1.165 17 S CA 0.496 58.462 58.200 -0.390 0.000 0.822 17 S CB 1.646 64.688 63.200 -0.264 0.000 1.150 17 S HN 2.664 nan 8.310 nan 0.000 0.479 18 A N 0.835 123.495 122.820 -0.266 0.000 2.608 18 A HA 0.745 5.065 4.320 -0.000 0.000 0.292 18 A C -1.796 175.792 177.584 0.007 0.000 1.066 18 A CA -0.922 51.064 52.037 -0.085 0.000 0.676 18 A CB 0.868 19.870 19.000 0.004 0.000 1.277 18 A HN 0.679 nan 8.150 nan 0.000 0.413 19 N N -0.106 118.580 118.700 -0.023 0.000 2.479 19 N HA 0.547 5.287 4.740 -0.000 0.000 0.285 19 N C -1.036 174.347 175.510 -0.212 0.000 1.075 19 N CA -0.191 52.740 53.050 -0.197 0.000 0.967 19 N CB 1.716 39.881 38.487 -0.537 0.000 1.137 19 N HN 0.376 nan 8.380 nan 0.000 0.472 20 V N 3.692 123.487 119.914 -0.199 0.000 2.349 20 V HA 0.296 4.416 4.120 -0.000 0.000 0.284 20 V C -0.933 175.055 176.094 -0.176 0.000 1.014 20 V CA -0.715 61.545 62.300 -0.066 0.000 0.826 20 V CB -0.270 31.613 31.823 0.099 0.000 1.009 20 V HN 0.486 nan 8.190 nan 0.000 0.431 21 Y N 3.980 124.355 120.300 0.125 0.000 2.304 21 Y HA 0.628 5.178 4.550 -0.000 0.000 0.328 21 Y C 0.410 176.359 175.900 0.081 0.000 1.123 21 Y CA -0.775 57.392 58.100 0.112 0.000 1.218 21 Y CB 1.545 40.044 38.460 0.066 0.000 1.207 21 Y HN 0.509 nan 8.280 nan 0.000 0.495 22 V N 0.022 120.055 119.914 0.198 0.000 2.876 22 V HA 0.582 4.702 4.120 -0.000 0.000 0.312 22 V C -1.021 175.131 176.094 0.097 0.000 1.085 22 V CA -1.222 61.145 62.300 0.112 0.000 0.945 22 V CB 2.236 34.089 31.823 0.050 0.000 1.017 22 V HN 0.756 nan 8.190 nan 0.000 0.428 23 N N 4.080 122.821 118.700 0.068 0.000 2.485 23 N HA 0.557 5.297 4.740 -0.000 0.000 0.243 23 N C -0.735 174.796 175.510 0.035 0.000 0.987 23 N CA -0.187 52.896 53.050 0.055 0.000 0.940 23 N CB 1.870 40.386 38.487 0.048 0.000 1.122 23 N HN 0.677 nan 8.380 nan 0.000 0.509 24 L N 0.840 122.082 121.223 0.031 0.000 2.399 24 L HA 0.516 4.856 4.340 -0.000 0.000 0.265 24 L C 1.035 177.922 176.870 0.029 0.000 1.089 24 L CA -1.056 53.794 54.840 0.016 0.000 0.802 24 L CB 0.542 42.602 42.059 0.002 0.000 1.180 24 L HN 0.371 nan 8.230 nan 0.000 0.454 25 A N 1.904 124.742 122.820 0.030 0.000 2.545 25 A HA 0.193 4.513 4.320 -0.000 0.000 0.253 25 A C -1.567 176.048 177.584 0.051 0.000 1.074 25 A CA -0.807 51.255 52.037 0.041 0.000 0.760 25 A CB -0.398 18.630 19.000 0.046 0.000 1.005 25 A HN 0.650 nan 8.150 nan 0.000 0.506 26 P HA -0.090 nan 4.420 nan 0.000 0.216 26 P C -0.030 177.305 177.300 0.059 0.000 1.150 26 P CA 1.170 64.300 63.100 0.051 0.000 0.843 26 P CB 0.024 31.748 31.700 0.041 0.000 0.787 27 V N -0.879 119.070 119.914 0.057 0.000 2.709 27 V HA 0.405 4.525 4.120 -0.000 0.000 0.308 27 V C -0.451 175.683 176.094 0.068 0.000 1.062 27 V CA -0.719 61.616 62.300 0.059 0.000 0.901 27 V CB 2.853 34.701 31.823 0.042 0.000 1.003 27 V HN -0.365 nan 8.190 nan 0.000 0.425 28 V N 3.972 123.933 119.914 0.079 0.000 2.668 28 V HA 0.470 4.590 4.120 -0.000 0.000 0.304 28 V C -0.509 175.617 176.094 0.053 0.000 1.071 28 V CA -0.830 61.523 62.300 0.087 0.000 0.894 28 V CB 2.216 34.133 31.823 0.158 0.000 1.008 28 V HN 0.877 nan 8.190 nan 0.000 0.425 29 N N 1.673 120.393 118.700 0.032 0.000 2.495 29 N HA 0.506 5.246 4.740 -0.000 0.000 0.280 29 N C -0.199 175.305 175.510 -0.010 0.000 1.168 29 N CA -0.408 52.645 53.050 0.005 0.000 0.978 29 N CB 2.177 40.664 38.487 -0.000 0.000 1.191 29 N HN 0.413 nan 8.380 nan 0.000 0.497 30 V N 0.636 120.530 119.914 -0.033 0.000 2.901 30 V HA 0.122 4.242 4.120 -0.000 0.000 0.307 30 V C 1.666 177.746 176.094 -0.023 0.000 1.084 30 V CA 1.201 63.472 62.300 -0.048 0.000 1.184 30 V CB 0.282 32.075 31.823 -0.050 0.000 0.941 30 V HN 1.054 nan 8.190 nan 0.000 0.493 31 G N 2.454 111.242 108.800 -0.019 0.000 2.328 31 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.256 31 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.256 31 G C 0.423 175.332 174.900 0.016 0.000 1.014 31 G CA 0.768 45.867 45.100 -0.002 0.000 0.620 31 G HN 0.791 nan 8.290 nan 0.000 0.530 32 Q N 0.221 120.035 119.800 0.024 0.000 2.308 32 Q HA 0.570 4.910 4.340 -0.000 0.000 0.207 32 Q C 0.138 176.188 176.000 0.084 0.000 1.035 32 Q CA -0.443 55.387 55.803 0.045 0.000 1.008 32 Q CB 0.333 29.096 28.738 0.043 0.000 1.168 32 Q HN 0.525 nan 8.270 nan 0.000 0.565 33 N N 0.125 118.886 118.700 0.102 0.000 2.269 33 N HA 0.419 5.159 4.740 -0.000 0.000 0.304 33 N C -1.831 173.776 175.510 0.162 0.000 1.072 33 N CA -0.585 52.557 53.050 0.152 0.000 0.802 33 N CB 1.231 39.812 38.487 0.155 0.000 1.348 33 N HN 0.243 nan 8.380 nan 0.000 0.484 34 L N 3.214 124.550 121.223 0.188 0.000 2.305 34 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 34 L C -1.310 175.588 176.870 0.046 0.000 1.013 34 L CA -0.600 54.308 54.840 0.114 0.000 0.819 34 L CB 1.372 43.494 42.059 0.104 0.000 1.227 34 L HN 0.216 nan 8.230 nan 0.000 0.417 35 V N 5.561 125.474 119.914 -0.002 0.000 2.448 35 V HA 0.524 4.644 4.120 -0.000 0.000 0.295 35 V C -0.570 175.425 176.094 -0.165 0.000 1.025 35 V CA -0.751 61.475 62.300 -0.124 0.000 0.859 35 V CB 1.898 33.699 31.823 -0.036 0.000 0.988 35 V HN 0.442 nan 8.190 nan 0.000 0.431 36 V N 2.467 122.223 119.914 -0.264 0.000 2.284 36 V HA 0.356 4.476 4.120 -0.000 0.000 0.274 36 V C -0.414 175.526 176.094 -0.257 0.000 1.023 36 V CA -0.503 61.670 62.300 -0.212 0.000 0.808 36 V CB 1.202 32.898 31.823 -0.211 0.000 1.035 36 V HN 0.853 nan 8.190 nan 0.000 0.445 37 D N 3.671 123.955 120.400 -0.195 0.000 2.393 37 D HA 0.326 4.966 4.640 -0.000 0.000 0.232 37 D C 0.837 177.034 176.300 -0.172 0.000 1.192 37 D CA 0.001 53.883 54.000 -0.196 0.000 0.882 37 D CB 1.312 42.036 40.800 -0.127 0.000 1.038 37 D HN 0.444 nan 8.370 nan 0.000 0.499 38 L N 2.275 123.362 121.223 -0.226 0.000 2.418 38 L HA -0.051 4.289 4.340 -0.000 0.000 0.218 38 L C 2.124 178.837 176.870 -0.263 0.000 1.125 38 L CA 0.393 55.099 54.840 -0.224 0.000 0.835 38 L CB -0.193 41.711 42.059 -0.259 0.000 0.953 38 L HN 0.367 nan 8.230 nan 0.000 0.454 39 S N -2.132 113.417 115.700 -0.252 0.000 2.641 39 S HA -0.079 4.391 4.470 -0.000 0.000 0.239 39 S C 1.321 175.780 174.600 -0.236 0.000 0.972 39 S CA 1.053 59.096 58.200 -0.261 0.000 0.954 39 S CB -0.493 62.608 63.200 -0.164 0.000 0.767 39 S HN 0.369 nan 8.310 nan 0.000 0.539 40 T N 0.815 115.271 114.554 -0.164 0.000 2.985 40 T HA 0.244 4.594 4.350 -0.000 0.000 0.254 40 T C 1.218 175.976 174.700 0.096 0.000 1.021 40 T CA -0.128 61.990 62.100 0.030 0.000 0.957 40 T CB 0.207 69.097 68.868 0.038 0.000 1.047 40 T HN 0.463 nan 8.240 nan 0.000 0.511 41 Q N 0.156 119.893 119.800 -0.104 0.000 2.140 41 Q HA 0.396 4.736 4.340 -0.000 0.000 0.227 41 Q C -0.433 175.474 176.000 -0.156 0.000 0.798 41 Q CA 0.125 55.931 55.803 0.004 0.000 0.987 41 Q CB 1.555 30.304 28.738 0.017 0.000 1.161 41 Q HN 0.428 nan 8.270 nan 0.000 0.480 42 I N 1.087 121.322 120.570 -0.559 0.000 2.468 42 I HA 0.388 4.558 4.170 -0.000 0.000 0.284 42 I C -1.203 174.409 176.117 -0.842 0.000 1.038 42 I CA -0.639 60.285 61.300 -0.626 0.000 1.083 42 I CB 1.100 38.661 38.000 -0.730 0.000 1.223 42 I HN -0.130 nan 8.210 nan 0.000 0.443 43 F N 4.514 124.394 119.950 -0.116 0.000 2.508 43 F HA 0.657 5.184 4.527 -0.000 0.000 0.325 43 F C 0.119 175.834 175.800 -0.142 0.000 1.090 43 F CA -0.617 57.356 58.000 -0.046 0.000 0.945 43 F CB 1.766 40.768 39.000 0.003 0.000 1.156 43 F HN 0.318 nan 8.300 nan 0.000 0.463 44 c N 1.692 120.272 118.600 -0.034 0.000 2.889 44 c HA 0.702 5.272 4.570 -0.000 0.000 0.307 44 c C -0.852 173.080 174.090 -0.263 0.000 1.251 44 c CA -0.667 55.381 56.329 -0.468 0.000 1.593 44 c CB 2.088 44.044 42.510 -0.924 0.000 2.104 44 c HN 0.958 nan 8.230 nan 0.000 0.476 45 H N 0.444 119.223 119.070 -0.485 0.000 3.016 45 H HA 0.466 5.022 4.556 -0.000 0.000 0.362 45 H C -1.586 173.594 175.328 -0.247 0.000 1.233 45 H CA -0.473 55.463 56.048 -0.187 0.000 1.124 45 H CB 1.245 30.933 29.762 -0.122 0.000 1.850 45 H HN 0.612 nan 8.280 nan 0.000 0.549 46 N N 0.679 119.477 118.700 0.163 0.000 2.479 46 N HA 0.015 4.755 4.740 -0.000 0.000 0.285 46 N C -0.050 175.563 175.510 0.173 0.000 1.075 46 N CA -0.037 53.118 53.050 0.175 0.000 0.967 46 N CB 1.446 40.054 38.487 0.203 0.000 1.137 46 N HN 0.606 nan 8.380 nan 0.000 0.472 47 D N 1.969 122.405 120.400 0.060 0.000 2.201 47 D HA -0.054 4.586 4.640 -0.000 0.000 0.209 47 D C -0.225 175.791 176.300 -0.474 0.000 0.961 47 D CA 1.397 55.262 54.000 -0.226 0.000 0.861 47 D CB 0.276 40.823 40.800 -0.421 0.000 0.997 47 D HN 0.561 nan 8.370 nan 0.000 0.486 48 Y N 0.355 120.700 120.300 0.075 0.000 2.495 48 Y HA 0.229 4.779 4.550 -0.000 0.000 0.362 48 Y C -1.670 174.245 175.900 0.025 0.000 0.956 48 Y CA -1.929 56.187 58.100 0.026 0.000 1.127 48 Y CB 1.169 39.622 38.460 -0.012 0.000 1.173 48 Y HN -0.061 nan 8.280 nan 0.000 0.639 49 P HA -0.223 nan 4.420 nan 0.000 0.215 49 P C 0.741 178.085 177.300 0.074 0.000 1.157 49 P CA 1.714 64.868 63.100 0.089 0.000 0.874 49 P CB 0.628 32.367 31.700 0.066 0.000 0.790 50 E N -0.332 119.910 120.200 0.070 0.000 2.219 50 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 50 E C 1.762 178.387 176.600 0.042 0.000 0.998 50 E CA 2.319 58.750 56.400 0.050 0.000 0.818 50 E CB -0.967 28.760 29.700 0.045 0.000 0.741 50 E HN 0.508 nan 8.360 nan 0.000 0.477 51 T N -3.439 111.141 114.554 0.045 0.000 2.986 51 T HA 0.338 4.688 4.350 -0.000 0.000 0.264 51 T C 0.576 175.295 174.700 0.031 0.000 0.964 51 T CA -0.352 61.759 62.100 0.019 0.000 0.895 51 T CB 0.368 69.213 68.868 -0.039 0.000 1.163 51 T HN -0.087 nan 8.240 nan 0.000 0.517 52 I N 2.029 122.634 120.570 0.059 0.000 2.465 52 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 52 I C -0.741 175.409 176.117 0.055 0.000 1.014 52 I CA -0.847 60.502 61.300 0.082 0.000 1.093 52 I CB 2.370 40.442 38.000 0.120 0.000 1.267 52 I HN -0.062 nan 8.210 nan 0.000 0.431 53 T N 3.805 118.356 114.554 -0.004 0.000 2.794 53 T HA 0.281 4.631 4.350 -0.000 0.000 0.280 53 T C -0.648 173.849 174.700 -0.338 0.000 0.987 53 T CA -0.493 61.521 62.100 -0.143 0.000 0.993 53 T CB 1.176 69.929 68.868 -0.192 0.000 0.939 53 T HN 0.367 nan 8.240 nan 0.000 0.449 54 D N 1.957 122.197 120.400 -0.267 0.000 2.217 54 D HA 0.305 4.945 4.640 -0.000 0.000 0.243 54 D C -0.960 175.152 176.300 -0.314 0.000 1.054 54 D CA -0.223 53.633 54.000 -0.241 0.000 0.838 54 D CB 1.110 41.965 40.800 0.093 0.000 1.162 54 D HN 0.420 nan 8.370 nan 0.000 0.472 55 Y N 0.836 121.169 120.300 0.056 0.000 2.334 55 Y HA 0.375 4.925 4.550 -0.000 0.000 0.336 55 Y C 0.227 176.133 175.900 0.010 0.000 0.960 55 Y CA -0.882 57.264 58.100 0.078 0.000 1.164 55 Y CB 1.319 39.811 38.460 0.053 0.000 1.155 55 Y HN -0.030 nan 8.280 nan 0.000 0.478 56 V N 3.738 123.820 119.914 0.279 0.000 2.459 56 V HA 0.671 4.791 4.120 -0.000 0.000 0.295 56 V C 0.021 176.371 176.094 0.426 0.000 1.029 56 V CA -0.630 61.794 62.300 0.206 0.000 0.874 56 V CB 1.748 33.712 31.823 0.235 0.000 0.985 56 V HN 0.896 nan 8.190 nan 0.000 0.438 57 T N 2.060 116.802 114.554 0.314 0.000 2.907 57 T HA 0.694 5.044 4.350 -0.000 0.000 0.290 57 T C -0.863 173.911 174.700 0.123 0.000 1.066 57 T CA -0.793 61.481 62.100 0.289 0.000 1.012 57 T CB 1.772 70.729 68.868 0.147 0.000 1.184 57 T HN 0.384 nan 8.240 nan 0.000 0.522 58 L N 2.275 123.327 121.223 -0.285 0.000 2.352 58 L HA 0.380 4.720 4.340 -0.000 0.000 0.272 58 L C 1.660 178.471 176.870 -0.099 0.000 1.109 58 L CA -0.119 54.567 54.840 -0.258 0.000 0.952 58 L CB 0.176 41.776 42.059 -0.764 0.000 1.314 58 L HN 0.767 nan 8.230 nan 0.000 0.427 59 Q N 2.603 122.424 119.800 0.034 0.000 2.030 59 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 59 Q C 0.507 176.519 176.000 0.020 0.000 0.986 59 Q CA 1.504 57.325 55.803 0.029 0.000 0.843 59 Q CB 0.265 29.040 28.738 0.061 0.000 0.904 59 Q HN 0.712 nan 8.270 nan 0.000 0.420 60 R N -2.604 117.931 120.500 0.058 0.000 2.752 60 R HA 0.532 4.872 4.340 -0.000 0.000 0.271 60 R C -1.447 174.926 176.300 0.122 0.000 1.026 60 R CA -0.009 56.129 56.100 0.063 0.000 0.901 60 R CB 1.894 32.232 30.300 0.063 0.000 1.243 60 R HN 0.170 nan 8.270 nan 0.000 0.463 61 G N 0.964 109.851 108.800 0.144 0.000 2.618 61 G HA2 0.421 4.381 3.960 -0.000 0.000 0.280 61 G HA3 0.421 4.381 3.960 -0.000 0.000 0.280 61 G C -1.501 173.499 174.900 0.166 0.000 1.458 61 G CA -0.249 45.038 45.100 0.313 0.000 1.224 61 G HN 0.402 nan 8.290 nan 0.000 0.576 62 S N -0.016 115.792 115.700 0.179 0.000 2.532 62 S HA 0.862 5.332 4.470 -0.000 0.000 0.301 62 S C 0.265 174.822 174.600 -0.071 0.000 1.083 62 S CA -0.432 57.729 58.200 -0.065 0.000 1.025 62 S CB 1.990 65.222 63.200 0.053 0.000 1.056 62 S HN 1.226 nan 8.310 nan 0.000 0.494 63 A N 1.782 124.345 122.820 -0.428 0.000 2.312 63 A HA 0.846 5.166 4.320 -0.000 0.000 0.328 63 A C -1.533 175.760 177.584 -0.486 0.000 1.158 63 A CA -0.390 51.480 52.037 -0.278 0.000 0.821 63 A CB 0.372 19.161 19.000 -0.352 0.000 1.170 63 A HN 0.733 nan 8.150 nan 0.000 0.490 64 Y N -0.133 120.138 120.300 -0.048 0.000 2.588 64 Y HA 0.549 5.099 4.550 -0.000 0.000 0.343 64 Y C 1.119 177.000 175.900 -0.032 0.000 1.065 64 Y CA 0.115 58.185 58.100 -0.050 0.000 1.038 64 Y CB 1.680 40.094 38.460 -0.077 0.000 1.297 64 Y HN 1.439 nan 8.280 nan 0.000 0.467 65 G N 1.098 109.968 108.800 0.117 0.000 2.627 65 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.312 65 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.312 65 G C 1.339 176.288 174.900 0.081 0.000 1.299 65 G CA 0.831 45.982 45.100 0.084 0.000 0.989 65 G HN 1.425 nan 8.290 nan 0.000 0.547 66 G N -0.814 108.044 108.800 0.096 0.000 2.681 66 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.220 66 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.220 66 G C 1.924 176.949 174.900 0.209 0.000 1.210 66 G CA 3.093 48.285 45.100 0.152 0.000 0.783 66 G HN 1.507 nan 8.290 nan 0.000 0.609 67 V N 0.575 120.549 119.914 0.099 0.000 2.428 67 V HA -0.205 3.915 4.120 -0.000 0.000 0.255 67 V C 2.713 178.905 176.094 0.164 0.000 1.080 67 V CA 1.883 64.213 62.300 0.050 0.000 1.083 67 V CB -0.455 31.335 31.823 -0.056 0.000 0.665 67 V HN 0.345 nan 8.190 nan 0.000 0.461 68 L N 0.289 121.561 121.223 0.081 0.000 2.395 68 L HA -0.018 4.322 4.340 -0.000 0.000 0.218 68 L C 2.258 179.152 176.870 0.040 0.000 1.130 68 L CA 2.113 56.958 54.840 0.008 0.000 0.826 68 L CB -0.192 41.821 42.059 -0.077 0.000 0.941 68 L HN 0.531 nan 8.230 nan 0.000 0.451 69 S N -3.016 112.740 115.700 0.095 0.000 2.613 69 S HA 0.145 4.615 4.470 -0.000 0.000 0.235 69 S C 1.327 175.974 174.600 0.078 0.000 1.073 69 S CA -0.155 58.085 58.200 0.067 0.000 0.899 69 S CB -0.280 62.950 63.200 0.051 0.000 0.818 69 S HN 0.370 nan 8.310 nan 0.000 0.484 70 N N 0.679 119.476 118.700 0.162 0.000 2.280 70 N HA 0.387 5.127 4.740 -0.000 0.000 0.192 70 N C -1.116 174.253 175.510 -0.234 0.000 1.109 70 N CA 0.266 53.312 53.050 -0.007 0.000 0.855 70 N CB 0.196 38.683 38.487 -0.001 0.000 0.974 70 N HN 0.382 nan 8.380 nan 0.000 0.482 71 F N -0.694 119.277 119.950 0.034 0.000 2.629 71 F HA 0.467 4.994 4.527 -0.000 0.000 0.316 71 F C 0.143 175.973 175.800 0.049 0.000 1.081 71 F CA -1.265 56.766 58.000 0.051 0.000 0.954 71 F CB 1.782 40.829 39.000 0.079 0.000 1.337 71 F HN -0.384 nan 8.300 nan 0.000 0.474 72 S N 0.330 116.192 115.700 0.270 0.000 2.672 72 S HA 0.857 5.327 4.470 -0.000 0.000 0.291 72 S C -0.696 174.038 174.600 0.223 0.000 1.145 72 S CA -0.028 58.279 58.200 0.178 0.000 1.013 72 S CB 0.975 64.234 63.200 0.097 0.000 1.017 72 S HN 1.162 nan 8.310 nan 0.000 0.487 73 G N 1.801 110.746 108.800 0.242 0.000 2.749 73 G HA2 0.772 4.732 3.960 -0.000 0.000 0.300 73 G HA3 0.772 4.732 3.960 -0.000 0.000 0.300 73 G C -0.728 174.339 174.900 0.278 0.000 1.352 73 G CA -0.131 45.130 45.100 0.268 0.000 0.789 73 G HN 1.089 nan 8.290 nan 0.000 0.509 74 T N -3.054 111.665 114.554 0.275 0.000 2.916 74 T HA 0.697 5.047 4.350 -0.000 0.000 0.292 74 T C -1.245 173.583 174.700 0.214 0.000 1.064 74 T CA -0.866 61.394 62.100 0.266 0.000 1.011 74 T CB 1.874 70.871 68.868 0.214 0.000 1.152 74 T HN 1.304 nan 8.240 nan 0.000 0.510 75 V N 1.480 121.519 119.914 0.208 0.000 2.378 75 V HA 0.559 4.679 4.120 -0.000 0.000 0.288 75 V C -0.295 175.925 176.094 0.209 0.000 1.016 75 V CA -0.858 61.472 62.300 0.049 0.000 0.840 75 V CB 1.084 32.897 31.823 -0.016 0.000 0.994 75 V HN 0.999 nan 8.190 nan 0.000 0.431 76 K N 6.265 126.767 120.400 0.169 0.000 2.250 76 K HA 0.246 4.566 4.320 -0.000 0.000 0.280 76 K C -1.516 175.199 176.600 0.190 0.000 1.098 76 K CA -0.545 55.889 56.287 0.245 0.000 0.916 76 K CB 0.444 33.166 32.500 0.371 0.000 1.209 76 K HN 0.738 nan 8.250 nan 0.000 0.461 77 Y N 3.946 124.323 120.300 0.129 0.000 2.593 77 Y HA 0.132 4.682 4.550 -0.000 0.000 0.331 77 Y C -0.228 175.710 175.900 0.064 0.000 0.986 77 Y CA -0.396 57.711 58.100 0.012 0.000 1.262 77 Y CB 0.348 38.786 38.460 -0.037 0.000 1.098 77 Y HN 0.784 nan 8.280 nan 0.000 0.506 78 S N 4.319 119.884 115.700 -0.224 0.000 3.766 78 S HA -0.138 4.332 4.470 -0.000 0.000 0.416 78 S C 1.008 175.551 174.600 -0.096 0.000 0.902 78 S CA 1.265 59.312 58.200 -0.254 0.000 1.283 78 S CB -1.652 61.254 63.200 -0.490 0.000 0.891 78 S HN 2.218 nan 8.310 nan 0.000 0.556 79 G N 0.130 108.908 108.800 -0.036 0.000 2.168 79 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.263 79 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.263 79 G C 0.038 174.932 174.900 -0.010 0.000 0.977 79 G CA 0.540 45.629 45.100 -0.018 0.000 0.659 79 G HN 1.694 nan 8.290 nan 0.000 0.533 80 S N -0.799 114.920 115.700 0.032 0.000 2.541 80 S HA 0.788 5.258 4.470 -0.000 0.000 0.280 80 S C -0.288 174.313 174.600 0.002 0.000 1.112 80 S CA -0.294 57.883 58.200 -0.039 0.000 0.925 80 S CB 2.284 65.454 63.200 -0.050 0.000 1.067 80 S HN 0.457 nan 8.310 nan 0.000 0.479 81 S N 1.091 116.680 115.700 -0.185 0.000 2.578 81 S HA 0.864 5.334 4.470 -0.000 0.000 0.301 81 S C -1.550 172.893 174.600 -0.262 0.000 1.091 81 S CA -0.505 57.682 58.200 -0.022 0.000 1.032 81 S CB 0.618 63.833 63.200 0.025 0.000 1.064 81 S HN 0.598 nan 8.310 nan 0.000 0.508 82 Y N -0.332 120.025 120.300 0.095 0.000 2.655 82 Y HA 0.483 5.033 4.550 -0.000 0.000 0.336 82 Y C -2.743 173.227 175.900 0.116 0.000 1.154 82 Y CA -2.510 55.644 58.100 0.091 0.000 1.055 82 Y CB 0.032 38.546 38.460 0.091 0.000 1.295 82 Y HN 0.389 nan 8.280 nan 0.000 0.465 83 P HA 0.119 nan 4.420 nan 0.000 0.269 83 P C -1.195 176.265 177.300 0.267 0.000 1.209 83 P CA 0.401 63.627 63.100 0.210 0.000 0.776 83 P CB 0.388 32.169 31.700 0.136 0.000 0.876 84 F N 3.532 123.524 119.950 0.071 0.000 2.617 84 F HA 0.452 4.979 4.527 -0.000 0.000 0.325 84 F C -2.616 173.203 175.800 0.031 0.000 1.179 84 F CA -2.755 55.271 58.000 0.043 0.000 0.965 84 F CB 1.158 40.182 39.000 0.041 0.000 1.232 84 F HN 0.224 nan 8.300 nan 0.000 0.461 85 P HA 0.041 nan 4.420 nan 0.000 0.266 85 P C -0.546 176.654 177.300 -0.168 0.000 1.186 85 P CA 0.282 63.015 63.100 -0.612 0.000 0.767 85 P CB 0.437 31.880 31.700 -0.428 0.000 0.820 86 T N -1.860 112.658 114.554 -0.060 0.000 2.904 86 T HA 0.339 4.689 4.350 -0.000 0.000 0.290 86 T C 0.825 175.525 174.700 0.000 0.000 1.018 86 T CA -0.054 62.070 62.100 0.039 0.000 1.075 86 T CB 0.545 69.449 68.868 0.059 0.000 0.986 86 T HN 0.475 nan 8.240 nan 0.000 0.523 87 T N -1.675 112.893 114.554 0.023 0.000 2.975 87 T HA 0.350 4.700 4.350 -0.000 0.000 0.261 87 T C 0.614 175.324 174.700 0.017 0.000 0.984 87 T CA 0.048 62.157 62.100 0.014 0.000 0.911 87 T CB -0.041 68.841 68.868 0.023 0.000 1.127 87 T HN 1.013 nan 8.240 nan 0.000 0.514 88 S N 0.246 115.955 115.700 0.016 0.000 2.537 88 S HA 0.507 4.977 4.470 -0.000 0.000 0.270 88 S C -1.232 173.347 174.600 -0.035 0.000 1.142 88 S CA -0.880 57.325 58.200 0.008 0.000 0.870 88 S CB 2.294 65.518 63.200 0.040 0.000 1.112 88 S HN 0.275 nan 8.310 nan 0.000 0.466 89 E N 1.410 121.592 120.200 -0.030 0.000 2.392 89 E HA 0.323 4.673 4.350 -0.000 0.000 0.264 89 E C 0.433 176.984 176.600 -0.080 0.000 1.024 89 E CA -0.095 56.272 56.400 -0.054 0.000 0.903 89 E CB 0.629 30.319 29.700 -0.017 0.000 0.963 89 E HN 0.775 nan 8.360 nan 0.000 0.432 90 T N 1.634 116.095 114.554 -0.155 0.000 2.847 90 T HA 0.417 4.767 4.350 -0.000 0.000 0.279 90 T C -2.289 172.455 174.700 0.073 0.000 0.984 90 T CA -1.679 60.329 62.100 -0.153 0.000 0.988 90 T CB 1.050 69.724 68.868 -0.323 0.000 1.040 90 T HN 0.257 nan 8.240 nan 0.000 0.528 91 P HA 0.190 nan 4.420 nan 0.000 0.271 91 P C -0.297 177.150 177.300 0.245 0.000 1.238 91 P CA -0.502 62.708 63.100 0.184 0.000 0.794 91 P CB 0.327 32.147 31.700 0.200 0.000 0.959 92 R N -0.266 120.344 120.500 0.184 0.000 2.486 92 R HA 0.649 4.989 4.340 -0.000 0.000 0.286 92 R C -1.067 175.377 176.300 0.241 0.000 0.999 92 R CA -0.941 55.305 56.100 0.244 0.000 0.993 92 R CB 0.441 30.847 30.300 0.177 0.000 1.084 92 R HN 0.099 nan 8.270 nan 0.000 0.487 93 V N 2.552 122.650 119.914 0.306 0.000 2.667 93 V HA 0.374 4.494 4.120 -0.000 0.000 0.308 93 V C 0.168 176.443 176.094 0.301 0.000 1.048 93 V CA -0.886 61.540 62.300 0.210 0.000 0.928 93 V CB 1.864 33.780 31.823 0.156 0.000 1.004 93 V HN 0.708 nan 8.190 nan 0.000 0.444 94 V N 1.351 121.363 119.914 0.163 0.000 2.630 94 V HA 0.665 4.785 4.120 -0.000 0.000 0.305 94 V C -1.358 174.744 176.094 0.013 0.000 1.046 94 V CA -0.660 61.734 62.300 0.158 0.000 0.934 94 V CB 1.379 33.265 31.823 0.106 0.000 1.003 94 V HN 0.656 nan 8.190 nan 0.000 0.451 95 Y N 3.302 123.638 120.300 0.061 0.000 2.331 95 Y HA 0.512 5.062 4.550 -0.000 0.000 0.334 95 Y C 0.665 176.596 175.900 0.053 0.000 0.960 95 Y CA -0.847 57.313 58.100 0.100 0.000 1.130 95 Y CB 1.906 40.493 38.460 0.212 0.000 1.164 95 Y HN 0.894 nan 8.280 nan 0.000 0.458 96 N N 1.462 120.235 118.700 0.121 0.000 2.664 96 N HA 0.403 5.143 4.740 -0.000 0.000 0.287 96 N C -1.130 174.426 175.510 0.076 0.000 1.869 96 N CA -0.363 52.736 53.050 0.083 0.000 0.832 96 N CB 1.193 39.702 38.487 0.038 0.000 1.293 96 N HN 0.357 nan 8.380 nan 0.000 0.498 97 S N 0.263 116.028 115.700 0.108 0.000 2.586 97 S HA 0.275 4.745 4.470 -0.000 0.000 0.277 97 S C -0.165 174.492 174.600 0.094 0.000 1.131 97 S CA -0.722 57.525 58.200 0.078 0.000 0.848 97 S CB 1.469 64.704 63.200 0.060 0.000 1.091 97 S HN 0.377 nan 8.310 nan 0.000 0.453 98 R N 0.818 121.336 120.500 0.030 0.000 2.297 98 R HA 0.135 4.475 4.340 -0.000 0.000 0.197 98 R C 0.106 176.359 176.300 -0.079 0.000 0.943 98 R CA 0.428 56.505 56.100 -0.038 0.000 1.038 98 R CB -0.170 30.055 30.300 -0.123 0.000 0.957 98 R HN 0.573 nan 8.270 nan 0.000 0.484 99 T N 1.865 116.416 114.554 -0.004 0.000 2.851 99 T HA 0.041 4.391 4.350 -0.000 0.000 0.298 99 T C -0.161 174.588 174.700 0.081 0.000 0.977 99 T CA -0.228 61.870 62.100 -0.004 0.000 1.126 99 T CB 0.998 69.867 68.868 0.002 0.000 0.916 99 T HN 0.021 nan 8.240 nan 0.000 0.529 100 D N 3.519 123.961 120.400 0.070 0.000 2.412 100 D HA 0.066 4.706 4.640 -0.000 0.000 0.257 100 D C 0.346 176.784 176.300 0.229 0.000 1.217 100 D CA 0.452 54.556 54.000 0.173 0.000 0.897 100 D CB 0.743 41.611 40.800 0.113 0.000 1.132 100 D HN 0.463 nan 8.370 nan 0.000 0.493 101 K N 3.229 123.828 120.400 0.332 0.000 2.166 101 K HA 0.533 4.853 4.320 -0.000 0.000 0.245 101 K C -2.846 174.037 176.600 0.472 0.000 0.967 101 K CA -1.832 54.654 56.287 0.332 0.000 0.863 101 K CB 1.800 34.408 32.500 0.181 0.000 1.107 101 K HN -0.064 nan 8.250 nan 0.000 0.436 102 P HA 0.031 nan 4.420 nan 0.000 0.274 102 P C -1.603 175.812 177.300 0.192 0.000 1.256 102 P CA -0.177 62.949 63.100 0.044 0.000 0.795 102 P CB 0.274 31.983 31.700 0.014 0.000 1.038 103 W N 4.309 125.494 121.300 -0.192 0.000 2.363 103 W HA 0.345 5.005 4.660 -0.000 0.000 0.314 103 W C -2.116 174.363 176.519 -0.067 0.000 0.994 103 W CA -2.981 54.348 57.345 -0.026 0.000 1.449 103 W CB 0.380 29.731 29.460 -0.182 0.000 1.248 103 W HN 0.266 nan 8.180 nan 0.000 0.409 104 P HA -0.067 nan 4.420 nan 0.000 0.233 104 P C -0.450 176.686 177.300 -0.274 0.000 1.576 104 P CA 0.670 63.646 63.100 -0.206 0.000 0.962 104 P CB -0.106 31.482 31.700 -0.187 0.000 1.859 105 V N 1.197 120.834 119.914 -0.461 0.000 2.459 105 V HA 0.731 4.851 4.120 -0.000 0.000 0.295 105 V C 0.273 176.126 176.094 -0.402 0.000 1.029 105 V CA -0.738 61.258 62.300 -0.507 0.000 0.874 105 V CB 1.737 32.956 31.823 -1.006 0.000 0.985 105 V HN 0.414 nan 8.190 nan 0.000 0.438 106 A N 5.008 127.613 122.820 -0.360 0.000 2.459 106 A HA 0.831 5.151 4.320 -0.000 0.000 0.296 106 A C -1.597 175.633 177.584 -0.590 0.000 1.039 106 A CA -0.504 51.261 52.037 -0.454 0.000 0.698 106 A CB 1.392 20.129 19.000 -0.438 0.000 1.261 106 A HN 0.581 nan 8.150 nan 0.000 0.405 107 L N 1.915 122.757 121.223 -0.635 0.000 2.312 107 L HA 0.495 4.835 4.340 -0.000 0.000 0.281 107 L C -1.092 175.386 176.870 -0.654 0.000 1.070 107 L CA -0.150 54.318 54.840 -0.621 0.000 0.805 107 L CB 0.445 42.163 42.059 -0.568 0.000 1.174 107 L HN 0.604 nan 8.230 nan 0.000 0.434 108 Y N 4.484 124.721 120.300 -0.106 0.000 2.575 108 Y HA 0.481 5.031 4.550 -0.000 0.000 0.326 108 Y C -0.290 175.638 175.900 0.046 0.000 0.979 108 Y CA -0.534 57.555 58.100 -0.019 0.000 1.286 108 Y CB 0.773 39.233 38.460 0.001 0.000 1.093 108 Y HN 0.311 nan 8.280 nan 0.000 0.501 109 L N 3.274 124.597 121.223 0.166 0.000 2.309 109 L HA 0.672 5.012 4.340 -0.000 0.000 0.282 109 L C -0.186 176.949 176.870 0.441 0.000 1.036 109 L CA -0.554 54.441 54.840 0.258 0.000 0.806 109 L CB 1.701 43.737 42.059 -0.038 0.000 1.220 109 L HN 0.413 nan 8.230 nan 0.000 0.429 110 T N 2.479 117.332 114.554 0.499 0.000 2.840 110 T HA 0.366 4.716 4.350 -0.000 0.000 0.287 110 T C -2.585 172.119 174.700 0.007 0.000 0.991 110 T CA -1.542 60.722 62.100 0.274 0.000 0.964 110 T CB 1.795 70.746 68.868 0.138 0.000 0.954 110 T HN 0.248 nan 8.240 nan 0.000 0.438 111 P HA 0.154 nan 4.420 nan 0.000 0.268 111 P C 0.079 177.172 177.300 -0.344 0.000 1.205 111 P CA -0.470 62.188 63.100 -0.736 0.000 0.771 111 P CB 0.395 31.820 31.700 -0.459 0.000 0.858 112 V N 0.184 119.899 119.914 -0.332 0.000 3.134 112 V HA 0.291 4.411 4.120 -0.000 0.000 0.313 112 V C 1.775 177.798 176.094 -0.118 0.000 1.069 112 V CA -0.083 62.122 62.300 -0.159 0.000 1.048 112 V CB 0.730 32.484 31.823 -0.114 0.000 1.119 112 V HN 0.533 nan 8.190 nan 0.000 0.461 113 S N 1.459 117.121 115.700 -0.064 0.000 2.368 113 S HA -0.218 4.252 4.470 -0.000 0.000 0.226 113 S C 1.886 176.466 174.600 -0.033 0.000 1.044 113 S CA 2.677 60.857 58.200 -0.033 0.000 1.062 113 S CB -0.732 62.464 63.200 -0.007 0.000 0.931 113 S HN 1.423 nan 8.310 nan 0.000 0.440 114 S N 1.077 116.753 115.700 -0.039 0.000 2.561 114 S HA 0.449 4.919 4.470 -0.000 0.000 0.225 114 S C 0.728 175.299 174.600 -0.048 0.000 0.977 114 S CA 0.406 58.587 58.200 -0.030 0.000 0.926 114 S CB -0.654 62.532 63.200 -0.023 0.000 0.769 114 S HN 0.724 nan 8.310 nan 0.000 0.533 115 A N 1.845 124.608 122.820 -0.093 0.000 2.584 115 A HA 0.485 4.805 4.320 -0.000 0.000 0.239 115 A C 1.288 178.839 177.584 -0.055 0.000 1.043 115 A CA 0.267 52.233 52.037 -0.118 0.000 0.756 115 A CB -0.659 18.198 19.000 -0.238 0.000 0.963 115 A HN 0.542 nan 8.150 nan 0.000 0.511 116 G N 1.909 110.696 108.800 -0.022 0.000 2.519 116 G HA2 0.299 4.259 3.960 -0.000 0.000 0.161 116 G HA3 0.299 4.259 3.960 -0.000 0.000 0.161 116 G C 1.131 176.037 174.900 0.011 0.000 1.671 116 G CA 0.628 45.731 45.100 0.005 0.000 1.028 116 G HN 1.276 nan 8.290 nan 0.000 0.486 117 G N -2.057 106.760 108.800 0.028 0.000 2.828 117 G HA2 0.287 4.247 3.960 -0.000 0.000 0.201 117 G HA3 0.287 4.247 3.960 -0.000 0.000 0.201 117 G C -0.007 174.923 174.900 0.049 0.000 1.102 117 G CA 0.405 45.525 45.100 0.033 0.000 0.815 117 G HN 0.522 nan 8.290 nan 0.000 0.590 118 V N 2.473 122.422 119.914 0.058 0.000 2.240 118 V HA 0.517 4.637 4.120 -0.000 0.000 0.265 118 V C 1.193 177.349 176.094 0.102 0.000 1.073 118 V CA -0.002 62.345 62.300 0.077 0.000 0.857 118 V CB 0.556 32.419 31.823 0.068 0.000 1.114 118 V HN 0.403 nan 8.190 nan 0.000 0.469 119 A N 5.229 128.133 122.820 0.141 0.000 2.168 119 A HA 0.276 4.596 4.320 -0.000 0.000 0.215 119 A C 0.822 178.574 177.584 0.280 0.000 1.152 119 A CA 0.986 53.156 52.037 0.222 0.000 0.716 119 A CB -0.007 19.161 19.000 0.280 0.000 0.794 119 A HN 0.603 nan 8.150 nan 0.000 0.465 120 I N -0.266 120.419 120.570 0.191 0.000 2.548 120 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 120 I C -0.995 175.179 176.117 0.095 0.000 1.103 120 I CA -0.677 60.699 61.300 0.127 0.000 1.049 120 I CB 2.227 40.273 38.000 0.078 0.000 1.232 120 I HN -0.038 nan 8.210 nan 0.000 0.429 121 K N 3.920 124.370 120.400 0.083 0.000 2.218 121 K HA 0.577 4.897 4.320 -0.000 0.000 0.276 121 K C 0.135 176.782 176.600 0.079 0.000 1.022 121 K CA -0.204 56.129 56.287 0.077 0.000 0.946 121 K CB 1.308 33.851 32.500 0.072 0.000 1.000 121 K HN 0.661 nan 8.250 nan 0.000 0.468 122 A N 1.828 124.694 122.820 0.078 0.000 2.520 122 A HA 0.415 4.735 4.320 -0.000 0.000 0.245 122 A C 1.186 178.835 177.584 0.108 0.000 1.072 122 A CA 0.719 52.808 52.037 0.086 0.000 0.761 122 A CB -0.684 18.359 19.000 0.072 0.000 1.004 122 A HN 0.927 nan 8.150 nan 0.000 0.499 123 G N 1.546 110.436 108.800 0.149 0.000 2.176 123 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.253 123 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.253 123 G C 0.583 175.646 174.900 0.271 0.000 0.979 123 G CA 0.809 46.036 45.100 0.212 0.000 0.641 123 G HN 2.114 nan 8.290 nan 0.000 0.530 124 S N -0.182 115.614 115.700 0.159 0.000 2.617 124 S HA 0.705 5.175 4.470 -0.000 0.000 0.269 124 S C 0.198 174.734 174.600 -0.106 0.000 1.292 124 S CA -0.521 57.722 58.200 0.072 0.000 1.010 124 S CB 2.238 65.468 63.200 0.051 0.000 0.944 124 S HN 1.279 nan 8.310 nan 0.000 0.536 125 L N 2.798 123.835 121.223 -0.309 0.000 2.418 125 L HA 0.273 4.613 4.340 -0.000 0.000 0.274 125 L C 0.632 177.375 176.870 -0.212 0.000 1.135 125 L CA -0.017 54.453 54.840 -0.618 0.000 0.870 125 L CB -0.118 41.526 42.059 -0.691 0.000 1.154 125 L HN 0.765 nan 8.230 nan 0.000 0.462 126 I N 4.184 124.651 120.570 -0.171 0.000 2.628 126 I HA 0.328 4.498 4.170 -0.000 0.000 0.255 126 I C 0.843 177.033 176.117 0.121 0.000 1.119 126 I CA 0.880 62.171 61.300 -0.015 0.000 1.448 126 I CB -0.948 37.027 38.000 -0.040 0.000 1.133 126 I HN 0.712 nan 8.210 nan 0.000 0.438 127 A N -0.064 122.815 122.820 0.098 0.000 2.586 127 A HA 0.657 4.977 4.320 -0.000 0.000 0.291 127 A C -1.541 176.132 177.584 0.148 0.000 1.062 127 A CA -0.388 51.825 52.037 0.293 0.000 0.666 127 A CB 1.482 20.702 19.000 0.366 0.000 1.281 127 A HN -0.204 nan 8.150 nan 0.000 0.421 128 V N 1.469 121.545 119.914 0.271 0.000 2.482 128 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 128 V C -0.801 175.456 176.094 0.273 0.000 1.026 128 V CA -0.171 62.232 62.300 0.173 0.000 0.856 128 V CB 1.216 33.078 31.823 0.066 0.000 1.001 128 V HN 0.692 nan 8.190 nan 0.000 0.424 129 L N 5.925 127.337 121.223 0.315 0.000 2.313 129 L HA 0.631 4.971 4.340 -0.000 0.000 0.283 129 L C -0.558 176.583 176.870 0.451 0.000 1.013 129 L CA -0.496 54.575 54.840 0.384 0.000 0.816 129 L CB 1.957 44.263 42.059 0.413 0.000 1.236 129 L HN 0.471 nan 8.230 nan 0.000 0.419 130 I N 4.567 125.337 120.570 0.334 0.000 2.312 130 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 130 I C -0.212 176.087 176.117 0.304 0.000 1.008 130 I CA -0.356 61.095 61.300 0.252 0.000 1.226 130 I CB 1.662 39.739 38.000 0.127 0.000 1.371 130 I HN 0.465 nan 8.210 nan 0.000 0.468 131 L N 7.552 128.933 121.223 0.263 0.000 2.265 131 L HA 0.449 4.788 4.340 -0.000 0.000 0.288 131 L C 0.012 176.941 176.870 0.099 0.000 1.058 131 L CA -0.331 54.562 54.840 0.088 0.000 0.809 131 L CB 0.542 42.368 42.059 -0.389 0.000 1.179 131 L HN 0.639 nan 8.230 nan 0.000 0.429 132 R N 4.980 125.526 120.500 0.076 0.000 2.474 132 R HA 0.365 4.705 4.340 -0.000 0.000 0.295 132 R C -0.950 175.309 176.300 -0.068 0.000 0.980 132 R CA -0.554 55.574 56.100 0.047 0.000 0.934 132 R CB 1.023 31.352 30.300 0.048 0.000 1.101 132 R HN 0.762 nan 8.270 nan 0.000 0.469 133 N N 2.322 120.966 118.700 -0.094 0.000 2.295 133 N HA 0.328 5.068 4.740 -0.000 0.000 0.293 133 N C -1.682 173.738 175.510 -0.151 0.000 1.040 133 N CA -0.270 52.599 53.050 -0.301 0.000 0.840 133 N CB 2.224 40.282 38.487 -0.716 0.000 1.468 133 N HN 0.748 nan 8.380 nan 0.000 0.478 134 T N -0.231 114.260 114.554 -0.104 0.000 2.696 134 T HA 0.591 4.941 4.350 -0.000 0.000 0.291 134 T C -0.875 173.857 174.700 0.053 0.000 1.095 134 T CA -0.930 61.162 62.100 -0.013 0.000 1.026 134 T CB 1.629 70.533 68.868 0.059 0.000 1.390 134 T HN 0.690 nan 8.240 nan 0.000 0.513 135 N N -0.628 118.145 118.700 0.122 0.000 2.823 135 N HA 0.177 4.917 4.740 -0.000 0.000 0.251 135 N C -0.431 175.206 175.510 0.212 0.000 1.392 135 N CA -0.779 52.335 53.050 0.107 0.000 0.864 135 N CB 1.229 39.779 38.487 0.106 0.000 1.481 135 N HN 0.917 nan 8.380 nan 0.000 0.508 136 N N -0.924 117.898 118.700 0.204 0.000 2.461 136 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 136 N C 0.241 175.868 175.510 0.195 0.000 1.134 136 N CA -0.030 53.171 53.050 0.252 0.000 0.878 136 N CB -0.042 38.602 38.487 0.261 0.000 0.972 136 N HN 0.510 nan 8.380 nan 0.000 0.456 137 Y N 2.403 122.745 120.300 0.071 0.000 2.396 137 Y HA 0.193 4.743 4.550 -0.000 0.000 0.292 137 Y C 0.519 176.443 175.900 0.040 0.000 1.128 137 Y CA 0.344 58.475 58.100 0.052 0.000 1.194 137 Y CB 0.205 38.695 38.460 0.050 0.000 1.124 137 Y HN 0.223 nan 8.280 nan 0.000 0.543 138 N N -1.878 116.721 118.700 -0.168 0.000 3.229 138 N HA 0.213 4.953 4.740 -0.000 0.000 0.315 138 N C -0.544 174.898 175.510 -0.112 0.000 1.520 138 N CA -0.059 52.834 53.050 -0.262 0.000 0.769 138 N CB 1.211 39.577 38.487 -0.203 0.000 1.766 138 N HN -0.065 nan 8.380 nan 0.000 0.618 139 S N -1.147 114.484 115.700 -0.116 0.000 2.573 139 S HA 0.181 4.651 4.470 -0.000 0.000 0.244 139 S C -0.766 173.744 174.600 -0.151 0.000 0.984 139 S CA -0.563 57.574 58.200 -0.105 0.000 1.001 139 S CB -0.674 62.470 63.200 -0.092 0.000 0.788 139 S HN 0.408 nan 8.310 nan 0.000 0.456 140 D N 2.874 123.161 120.400 -0.189 0.000 2.345 140 D HA 0.276 4.916 4.640 -0.000 0.000 0.247 140 D C -0.514 175.464 176.300 -0.537 0.000 1.108 140 D CA 0.391 54.125 54.000 -0.443 0.000 0.894 140 D CB 0.736 41.269 40.800 -0.446 0.000 1.203 140 D HN 0.331 nan 8.370 nan 0.000 0.430 141 D N 2.625 122.583 120.400 -0.736 0.000 2.386 141 D HA 0.144 4.784 4.640 -0.000 0.000 0.247 141 D C -1.338 174.689 176.300 -0.456 0.000 1.336 141 D CA -0.437 53.293 54.000 -0.450 0.000 0.976 141 D CB 0.226 40.894 40.800 -0.219 0.000 1.257 141 D HN 0.016 nan 8.370 nan 0.000 0.570 142 F N 1.072 121.033 119.950 0.018 0.000 2.492 142 F HA 0.425 4.952 4.527 -0.000 0.000 0.327 142 F C 0.710 176.533 175.800 0.038 0.000 1.079 142 F CA -0.694 57.310 58.000 0.008 0.000 0.967 142 F CB 1.707 40.738 39.000 0.051 0.000 1.169 142 F HN 0.075 nan 8.300 nan 0.000 0.472 143 Q N 2.060 121.945 119.800 0.141 0.000 2.331 143 Q HA 0.441 4.781 4.340 -0.000 0.000 0.267 143 Q C -1.680 174.243 176.000 -0.129 0.000 1.006 143 Q CA -0.672 55.174 55.803 0.072 0.000 0.818 143 Q CB 2.411 31.156 28.738 0.011 0.000 1.276 143 Q HN 0.436 nan 8.270 nan 0.000 0.450 144 F N 1.473 121.328 119.950 -0.159 0.000 2.385 144 F HA 0.270 4.797 4.527 -0.000 0.000 0.360 144 F C 0.048 175.505 175.800 -0.572 0.000 1.122 144 F CA -0.789 56.977 58.000 -0.390 0.000 1.090 144 F CB 1.265 40.085 39.000 -0.301 0.000 1.150 144 F HN 0.178 nan 8.300 nan 0.000 0.472 145 V N 4.086 123.680 119.914 -0.533 0.000 2.334 145 V HA 0.145 4.265 4.120 -0.000 0.000 0.267 145 V C -0.838 174.934 176.094 -0.537 0.000 1.040 145 V CA -0.892 61.167 62.300 -0.401 0.000 0.866 145 V CB -0.053 31.636 31.823 -0.223 0.000 1.019 145 V HN 0.604 nan 8.190 nan 0.000 0.468 146 W N 4.249 125.589 121.300 0.067 0.000 2.361 146 W HA 0.488 5.148 4.660 -0.000 0.000 0.309 146 W C 0.369 176.917 176.519 0.048 0.000 1.122 146 W CA -0.654 56.733 57.345 0.070 0.000 1.208 146 W CB 0.534 30.078 29.460 0.141 0.000 1.246 146 W HN 0.390 nan 8.180 nan 0.000 0.490 147 N N 3.791 122.604 118.700 0.188 0.000 2.457 147 N HA 0.274 5.014 4.740 -0.000 0.000 0.250 147 N C -1.048 174.533 175.510 0.118 0.000 0.982 147 N CA -0.544 52.564 53.050 0.097 0.000 0.941 147 N CB 1.361 39.922 38.487 0.123 0.000 1.120 147 N HN 0.196 nan 8.380 nan 0.000 0.505 148 I N 3.383 123.970 120.570 0.030 0.000 2.322 148 I HA 0.156 4.326 4.170 -0.000 0.000 0.292 148 I C -0.368 175.699 176.117 -0.085 0.000 1.060 148 I CA -0.359 60.950 61.300 0.016 0.000 1.309 148 I CB -0.322 37.687 38.000 0.014 0.000 1.415 148 I HN 0.285 nan 8.210 nan 0.000 0.492 149 Y N 4.664 124.908 120.300 -0.094 0.000 2.341 149 Y HA 0.680 5.230 4.550 -0.000 0.000 0.337 149 Y C 0.520 176.449 175.900 0.048 0.000 1.014 149 Y CA -0.995 57.091 58.100 -0.022 0.000 1.111 149 Y CB 1.581 40.035 38.460 -0.009 0.000 1.194 149 Y HN 0.614 nan 8.280 nan 0.000 0.462 150 A N 2.971 125.888 122.820 0.163 0.000 2.366 150 A HA 0.249 4.569 4.320 -0.000 0.000 0.272 150 A C 0.699 178.389 177.584 0.175 0.000 1.135 150 A CA -0.510 51.604 52.037 0.128 0.000 0.804 150 A CB 0.238 19.276 19.000 0.064 0.000 1.064 150 A HN 0.895 nan 8.150 nan 0.000 0.499 151 N N 1.194 119.987 118.700 0.154 0.000 2.416 151 N HA -0.033 4.707 4.740 -0.000 0.000 0.177 151 N C 0.071 175.635 175.510 0.091 0.000 1.036 151 N CA 0.725 53.855 53.050 0.134 0.000 0.901 151 N CB 0.069 38.625 38.487 0.114 0.000 0.976 151 N HN 0.895 nan 8.380 nan 0.000 0.444 152 N N -0.531 118.217 118.700 0.080 0.000 2.697 152 N HA 0.162 4.902 4.740 -0.000 0.000 0.272 152 N C -1.407 174.142 175.510 0.066 0.000 1.381 152 N CA -0.523 52.566 53.050 0.065 0.000 0.797 152 N CB 1.202 39.722 38.487 0.054 0.000 1.523 152 N HN -0.272 nan 8.380 nan 0.000 0.518 153 D N 0.256 120.694 120.400 0.063 0.000 2.345 153 D HA 0.223 4.863 4.640 -0.000 0.000 0.247 153 D C -0.435 175.908 176.300 0.073 0.000 1.108 153 D CA 0.009 54.050 54.000 0.068 0.000 0.894 153 D CB 1.903 42.741 40.800 0.063 0.000 1.203 153 D HN 0.160 nan 8.370 nan 0.000 0.430 154 V N 3.358 123.327 119.914 0.091 0.000 2.293 154 V HA 0.116 4.236 4.120 -0.000 0.000 0.275 154 V C 0.253 176.428 176.094 0.136 0.000 1.021 154 V CA -0.663 61.705 62.300 0.113 0.000 0.815 154 V CB 1.623 33.524 31.823 0.130 0.000 1.025 154 V HN 0.237 nan 8.190 nan 0.000 0.448 155 V N 6.183 126.158 119.914 0.102 0.000 2.498 155 V HA 0.327 4.447 4.120 -0.000 0.000 0.279 155 V C 0.081 176.221 176.094 0.076 0.000 1.048 155 V CA -0.221 62.128 62.300 0.083 0.000 0.967 155 V CB 1.974 33.832 31.823 0.059 0.000 0.988 155 V HN 0.562 nan 8.190 nan 0.000 0.473 156 V N 8.379 128.325 119.914 0.054 0.000 2.275 156 V HA 0.295 4.415 4.120 -0.000 0.000 0.272 156 V C -2.214 173.885 176.094 0.007 0.000 1.028 156 V CA -1.893 60.419 62.300 0.020 0.000 0.810 156 V CB 1.281 33.084 31.823 -0.034 0.000 1.043 156 V HN 0.793 nan 8.190 nan 0.000 0.453 157 P HA -0.011 nan 4.420 nan 0.000 0.264 157 P C 0.260 177.556 177.300 -0.007 0.000 1.179 157 P CA 0.461 63.562 63.100 0.003 0.000 0.763 157 P CB 0.314 32.013 31.700 -0.001 0.000 0.806 158 T N 2.160 116.713 114.554 -0.001 0.000 2.851 158 T HA 0.457 4.807 4.350 -0.000 0.000 0.298 158 T C 0.711 175.401 174.700 -0.018 0.000 0.977 158 T CA -0.300 61.800 62.100 -0.001 0.000 1.126 158 T CB -0.219 68.661 68.868 0.019 0.000 0.916 158 T HN 0.414 nan 8.240 nan 0.000 0.529 159 G N 2.804 111.588 108.800 -0.027 0.000 2.563 159 G HA2 0.586 4.546 3.960 -0.000 0.000 0.283 159 G HA3 0.586 4.546 3.960 -0.000 0.000 0.283 159 G C 0.409 175.265 174.900 -0.072 0.000 1.309 159 G CA -0.483 44.581 45.100 -0.058 0.000 1.022 159 G HN 1.041 nan 8.290 nan 0.000 0.501 160 G N -1.966 106.750 108.800 -0.139 0.000 2.507 160 G HA2 0.415 4.375 3.960 -0.000 0.000 0.271 160 G HA3 0.415 4.375 3.960 -0.000 0.000 0.271 160 G C 0.237 175.112 174.900 -0.043 0.000 1.189 160 G CA -0.307 44.691 45.100 -0.170 0.000 0.859 160 G HN 0.782 nan 8.290 nan 0.000 0.542 161 c N -0.336 118.322 118.600 0.096 0.000 2.553 161 c HA 0.430 5.000 4.570 -0.000 0.000 0.345 161 c C 0.447 174.350 174.090 -0.313 0.000 1.369 161 c CA -0.266 55.997 56.329 -0.109 0.000 2.447 161 c CB 0.988 43.444 42.510 -0.091 0.000 2.358 161 c HN 0.761 nan 8.230 nan 0.000 0.676 162 D N -0.299 119.743 120.400 -0.597 0.000 2.344 162 D HA 0.411 5.051 4.640 -0.000 0.000 0.239 162 D C -0.866 175.084 176.300 -0.584 0.000 1.064 162 D CA -0.234 53.367 54.000 -0.665 0.000 0.829 162 D CB 1.177 41.378 40.800 -0.999 0.000 1.129 162 D HN 0.238 nan 8.370 nan 0.000 0.506 163 V N 3.992 123.640 119.914 -0.444 0.000 2.258 163 V HA 0.227 4.347 4.120 -0.000 0.000 0.258 163 V C 0.207 176.191 176.094 -0.183 0.000 1.121 163 V CA -0.473 61.599 62.300 -0.380 0.000 0.942 163 V CB 0.306 31.829 31.823 -0.500 0.000 1.170 163 V HN 0.555 nan 8.190 nan 0.000 0.487 164 S N 3.774 119.417 115.700 -0.095 0.000 2.548 164 S HA 0.753 5.223 4.470 -0.000 0.000 0.277 164 S C 0.307 174.900 174.600 -0.012 0.000 1.315 164 S CA -0.082 58.115 58.200 -0.006 0.000 1.050 164 S CB 1.246 64.499 63.200 0.089 0.000 0.918 164 S HN 1.028 nan 8.310 nan 0.000 0.497 165 A N 3.425 126.239 122.820 -0.009 0.000 2.605 165 A HA 0.602 4.922 4.320 -0.000 0.000 0.294 165 A C -1.003 176.578 177.584 -0.005 0.000 1.062 165 A CA -1.034 50.999 52.037 -0.008 0.000 0.682 165 A CB 1.117 20.109 19.000 -0.012 0.000 1.278 165 A HN 0.748 nan 8.150 nan 0.000 0.410 166 R N 1.515 122.012 120.500 -0.004 0.000 2.234 166 R HA 0.314 4.653 4.340 -0.000 0.000 0.324 166 R C -0.515 175.781 176.300 -0.006 0.000 1.054 166 R CA -0.664 55.434 56.100 -0.004 0.000 0.912 166 R CB 0.690 30.989 30.300 -0.002 0.000 1.030 166 R HN 0.799 nan 8.270 nan 0.000 0.455 167 D N 1.410 121.806 120.400 -0.006 0.000 2.351 167 D HA -0.144 4.496 4.640 -0.000 0.000 0.232 167 D C 0.126 176.422 176.300 -0.006 0.000 1.275 167 D CA 0.192 54.188 54.000 -0.007 0.000 0.882 167 D CB 0.654 41.451 40.800 -0.005 0.000 1.221 167 D HN 0.253 nan 8.370 nan 0.000 0.485 168 V N 2.417 122.326 119.914 -0.008 0.000 3.319 168 V HA -0.231 3.889 4.120 -0.000 0.000 0.278 168 V C -0.185 175.906 176.094 -0.006 0.000 1.349 168 V CA 1.147 63.442 62.300 -0.008 0.000 1.385 168 V CB -0.722 31.100 31.823 -0.002 0.000 0.773 168 V HN 0.564 nan 8.190 nan 0.000 0.376 169 T N 7.387 121.934 114.554 -0.012 0.000 2.884 169 T HA 0.344 4.694 4.350 -0.000 0.000 0.298 169 T C 0.201 174.899 174.700 -0.003 0.000 0.998 169 T CA -0.111 61.983 62.100 -0.010 0.000 1.124 169 T CB 1.190 70.046 68.868 -0.020 0.000 0.931 169 T HN 0.779 nan 8.240 nan 0.000 0.531 170 V N 3.978 123.897 119.914 0.008 0.000 2.276 170 V HA 0.118 4.238 4.120 -0.000 0.000 0.249 170 V C 1.599 177.711 176.094 0.031 0.000 1.160 170 V CA -0.312 62.002 62.300 0.023 0.000 1.042 170 V CB -0.011 31.829 31.823 0.029 0.000 1.224 170 V HN 1.087 nan 8.190 nan 0.000 0.496 171 T N 4.229 118.796 114.554 0.021 0.000 3.496 171 T HA 0.012 4.362 4.350 -0.000 0.000 0.253 171 T C 1.609 176.393 174.700 0.141 0.000 1.134 171 T CA 0.604 62.714 62.100 0.016 0.000 0.993 171 T CB -0.645 68.155 68.868 -0.114 0.000 1.018 171 T HN 0.626 nan 8.240 nan 0.000 0.571 172 L N 2.012 123.308 121.223 0.121 0.000 2.034 172 L HA 0.002 4.342 4.340 -0.000 0.000 0.217 172 L C -1.353 175.622 176.870 0.174 0.000 1.077 172 L CA 1.122 56.046 54.840 0.141 0.000 0.769 172 L CB -1.334 40.777 42.059 0.087 0.000 0.890 172 L HN 0.247 nan 8.230 nan 0.000 0.435 173 P HA -0.155 nan 4.420 nan 0.000 0.207 173 P C -0.764 176.611 177.300 0.126 0.000 0.945 173 P CA 0.593 63.775 63.100 0.136 0.000 1.033 173 P CB -1.038 30.754 31.700 0.153 0.000 1.023 174 D N 2.140 122.570 120.400 0.049 0.000 3.146 174 D HA -0.230 4.410 4.640 -0.000 0.000 0.205 174 D C 1.387 177.585 176.300 -0.170 0.000 1.060 174 D CA 0.485 54.477 54.000 -0.013 0.000 0.765 174 D CB -0.088 40.709 40.800 -0.004 0.000 1.160 174 D HN 0.375 nan 8.370 nan 0.000 0.523 175 Y N 5.237 125.259 120.300 -0.464 0.000 2.477 175 Y HA -0.397 4.153 4.550 -0.000 0.000 0.220 175 Y C -1.080 174.316 175.900 -0.839 0.000 1.384 175 Y CA 2.876 60.442 58.100 -0.890 0.000 0.932 175 Y CB -1.932 36.262 38.460 -0.444 0.000 0.714 175 Y HN 0.534 nan 8.280 nan 0.000 0.552 176 P HA 0.005 nan 4.420 nan 0.000 0.217 176 P C 1.112 178.221 177.300 -0.319 0.000 1.150 176 P CA 1.661 64.298 63.100 -0.771 0.000 0.832 176 P CB -0.643 30.796 31.700 -0.436 0.000 0.787 177 G N 0.488 109.196 108.800 -0.154 0.000 2.855 177 G HA2 0.212 4.171 3.960 -0.000 0.000 0.248 177 G HA3 0.212 4.171 3.960 -0.000 0.000 0.248 177 G C -0.303 174.703 174.900 0.176 0.000 1.243 177 G CA 0.542 45.660 45.100 0.029 0.000 0.881 177 G HN 0.483 nan 8.290 nan 0.000 0.598 178 S N -1.408 114.361 115.700 0.115 0.000 2.616 178 S HA 0.470 4.940 4.470 -0.000 0.000 0.276 178 S C -0.615 174.013 174.600 0.047 0.000 1.159 178 S CA -0.245 58.010 58.200 0.091 0.000 1.000 178 S CB 1.012 64.250 63.200 0.063 0.000 1.117 178 S HN 1.711 nan 8.310 nan 0.000 0.464 179 V N 0.166 120.097 119.914 0.029 0.000 2.973 179 V HA 0.908 5.028 4.120 -0.000 0.000 0.314 179 V C -2.651 173.446 176.094 0.004 0.000 1.066 179 V CA -2.462 59.848 62.300 0.017 0.000 1.021 179 V CB 1.122 32.953 31.823 0.014 0.000 1.076 179 V HN 0.791 nan 8.190 nan 0.000 0.462 180 P HA 0.554 nan 4.420 nan 0.000 0.292 180 P C -0.992 176.306 177.300 -0.003 0.000 1.283 180 P CA -0.487 62.614 63.100 0.003 0.000 0.835 180 P CB 1.662 33.365 31.700 0.005 0.000 1.017 181 I N 4.419 124.986 120.570 -0.006 0.000 2.328 181 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 181 I C -2.216 173.895 176.117 -0.011 0.000 1.012 181 I CA -2.598 58.695 61.300 -0.012 0.000 1.195 181 I CB 1.484 39.473 38.000 -0.019 0.000 1.350 181 I HN 0.059 nan 8.210 nan 0.000 0.464 182 P HA 0.297 nan 4.420 nan 0.000 0.271 182 P C -0.947 176.348 177.300 -0.008 0.000 1.233 182 P CA 0.013 63.110 63.100 -0.006 0.000 0.764 182 P CB 0.511 32.210 31.700 -0.003 0.000 0.825 183 L N 3.240 124.458 121.223 -0.010 0.000 2.795 183 L HA 0.384 4.724 4.340 -0.000 0.000 0.260 183 L C -0.851 176.014 176.870 -0.008 0.000 0.935 183 L CA -0.070 54.765 54.840 -0.010 0.000 0.985 183 L CB 1.588 43.637 42.059 -0.018 0.000 1.433 183 L HN 0.403 nan 8.230 nan 0.000 0.447 184 T N 0.884 115.439 114.554 0.001 0.000 2.901 184 T HA 0.837 5.187 4.350 -0.000 0.000 0.293 184 T C -0.610 174.081 174.700 -0.014 0.000 1.084 184 T CA -0.760 61.347 62.100 0.011 0.000 1.008 184 T CB 2.166 71.056 68.868 0.036 0.000 1.170 184 T HN 0.463 nan 8.240 nan 0.000 0.509 185 V N -0.357 119.552 119.914 -0.009 0.000 2.686 185 V HA 0.830 4.950 4.120 -0.000 0.000 0.306 185 V C -1.478 174.618 176.094 0.004 0.000 1.065 185 V CA -1.420 60.818 62.300 -0.104 0.000 0.894 185 V CB 0.924 32.659 31.823 -0.146 0.000 1.004 185 V HN 1.147 nan 8.190 nan 0.000 0.424 186 Y N 1.642 121.896 120.300 -0.076 0.000 2.338 186 Y HA 0.870 5.420 4.550 -0.000 0.000 0.333 186 Y C -0.517 175.359 175.900 -0.039 0.000 0.968 186 Y CA -1.420 56.653 58.100 -0.046 0.000 1.123 186 Y CB 1.109 39.545 38.460 -0.040 0.000 1.165 186 Y HN 0.693 nan 8.280 nan 0.000 0.452 187 c N 3.507 122.157 118.600 0.082 0.000 2.319 187 c HA 0.676 5.246 4.570 -0.000 0.000 0.335 187 c C 1.750 175.910 174.090 0.116 0.000 1.274 187 c CA 0.108 56.462 56.329 0.041 0.000 1.806 187 c CB 0.621 43.153 42.510 0.037 0.000 2.329 187 c HN 1.131 nan 8.230 nan 0.000 0.524 188 A N 2.608 125.487 122.820 0.099 0.000 1.972 188 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 188 A C 0.855 178.473 177.584 0.057 0.000 1.169 188 A CA 1.629 53.723 52.037 0.095 0.000 0.635 188 A CB -0.039 18.998 19.000 0.062 0.000 0.810 188 A HN 0.793 nan 8.150 nan 0.000 0.446 189 K N 0.315 120.743 120.400 0.048 0.000 2.463 189 K HA 0.309 4.629 4.320 -0.000 0.000 0.255 189 K C -0.652 175.975 176.600 0.045 0.000 0.942 189 K CA -0.285 56.025 56.287 0.038 0.000 0.814 189 K CB 1.608 34.126 32.500 0.030 0.000 1.122 189 K HN 0.157 nan 8.250 nan 0.000 0.425 190 S N 3.307 119.031 115.700 0.041 0.000 2.593 190 S HA -0.066 4.404 4.470 -0.000 0.000 0.300 190 S C -0.242 174.383 174.600 0.041 0.000 1.267 190 S CA 0.641 58.864 58.200 0.039 0.000 1.065 190 S CB 0.049 63.268 63.200 0.033 0.000 0.807 190 S HN 0.554 nan 8.310 nan 0.000 0.499 191 Q N 3.181 123.005 119.800 0.040 0.000 2.578 191 Q HA 0.428 4.768 4.340 -0.000 0.000 0.284 191 Q C -1.718 174.296 176.000 0.024 0.000 0.960 191 Q CA -1.219 54.610 55.803 0.042 0.000 0.809 191 Q CB 0.531 29.311 28.738 0.070 0.000 1.462 191 Q HN 0.531 nan 8.270 nan 0.000 0.392 192 N N 1.293 120.005 118.700 0.020 0.000 2.458 192 N HA 0.372 5.112 4.740 -0.000 0.000 0.270 192 N C -0.869 174.622 175.510 -0.032 0.000 1.102 192 N CA 0.048 53.102 53.050 0.006 0.000 0.967 192 N CB 0.787 39.284 38.487 0.016 0.000 1.078 192 N HN 0.461 nan 8.380 nan 0.000 0.471 193 L N 0.589 121.791 121.223 -0.034 0.000 2.332 193 L HA 0.746 5.086 4.340 -0.000 0.000 0.269 193 L C 0.800 177.667 176.870 -0.005 0.000 1.016 193 L CA -0.892 53.903 54.840 -0.074 0.000 0.809 193 L CB 1.892 43.937 42.059 -0.025 0.000 1.280 193 L HN 0.509 nan 8.230 nan 0.000 0.447 194 G N 0.797 109.590 108.800 -0.012 0.000 2.753 194 G HA2 0.546 4.505 3.960 -0.000 0.000 0.295 194 G HA3 0.546 4.505 3.960 -0.000 0.000 0.295 194 G C -2.057 172.837 174.900 -0.009 0.000 1.437 194 G CA -0.260 44.849 45.100 0.016 0.000 1.094 194 G HN 0.468 nan 8.290 nan 0.000 0.540 195 Y N 0.760 120.920 120.300 -0.234 0.000 2.581 195 Y HA 0.877 5.427 4.550 -0.000 0.000 0.345 195 Y C -1.382 174.401 175.900 -0.195 0.000 1.036 195 Y CA -2.550 55.298 58.100 -0.420 0.000 1.042 195 Y CB 1.731 39.663 38.460 -0.881 0.000 1.289 195 Y HN 0.971 nan 8.280 nan 0.000 0.471 196 Y N 0.941 121.053 120.300 -0.314 0.000 2.571 196 Y HA 0.782 5.332 4.550 -0.000 0.000 0.341 196 Y C -2.117 173.736 175.900 -0.078 0.000 1.076 196 Y CA -2.379 55.555 58.100 -0.276 0.000 1.029 196 Y CB 1.058 39.414 38.460 -0.172 0.000 1.308 196 Y HN 0.760 nan 8.280 nan 0.000 0.461 197 L N 3.527 124.886 121.223 0.226 0.000 2.343 197 L HA 0.825 5.165 4.340 -0.000 0.000 0.275 197 L C -0.114 176.971 176.870 0.357 0.000 1.056 197 L CA -0.804 54.164 54.840 0.214 0.000 0.804 197 L CB 1.827 44.012 42.059 0.211 0.000 1.203 197 L HN 0.894 nan 8.230 nan 0.000 0.440 198 S N 0.332 116.188 115.700 0.260 0.000 2.546 198 S HA 0.986 5.456 4.470 -0.000 0.000 0.274 198 S C -0.493 174.254 174.600 0.245 0.000 1.121 198 S CA -0.403 57.973 58.200 0.293 0.000 0.887 198 S CB 2.308 65.671 63.200 0.270 0.000 1.094 198 S HN 1.100 nan 8.310 nan 0.000 0.474 199 G N 0.681 109.698 108.800 0.363 0.000 2.328 199 G HA2 0.446 4.406 3.960 -0.000 0.000 0.299 199 G HA3 0.446 4.406 3.960 -0.000 0.000 0.299 199 G C -1.014 174.104 174.900 0.363 0.000 1.435 199 G CA -0.685 44.616 45.100 0.336 0.000 0.865 199 G HN 0.841 nan 8.290 nan 0.000 0.601 200 T N 1.067 115.780 114.554 0.264 0.000 2.919 200 T HA 0.550 4.900 4.350 -0.000 0.000 0.302 200 T C 0.397 175.173 174.700 0.126 0.000 1.031 200 T CA 0.398 62.591 62.100 0.155 0.000 1.127 200 T CB 1.340 70.273 68.868 0.109 0.000 0.952 200 T HN 0.570 nan 8.240 nan 0.000 0.540 201 T N 0.735 115.281 114.554 -0.014 0.000 2.940 201 T HA 0.624 4.974 4.350 -0.000 0.000 0.288 201 T C 0.589 175.243 174.700 -0.076 0.000 1.045 201 T CA -0.350 61.663 62.100 -0.146 0.000 1.018 201 T CB 1.435 70.155 68.868 -0.246 0.000 1.151 201 T HN 0.623 nan 8.240 nan 0.000 0.529 202 A N 1.243 124.007 122.820 -0.093 0.000 2.628 202 A HA 0.372 4.692 4.320 -0.000 0.000 0.267 202 A C -0.036 177.517 177.584 -0.050 0.000 1.159 202 A CA -0.343 51.666 52.037 -0.047 0.000 0.972 202 A CB 0.227 19.217 19.000 -0.017 0.000 1.211 202 A HN 0.779 nan 8.150 nan 0.000 0.576 203 D N -2.086 118.268 120.400 -0.076 0.000 2.523 203 D HA 0.542 5.182 4.640 -0.000 0.000 0.236 203 D C 0.808 177.070 176.300 -0.063 0.000 1.094 203 D CA 0.091 54.055 54.000 -0.060 0.000 0.942 203 D CB 1.485 42.249 40.800 -0.060 0.000 1.447 203 D HN -0.053 nan 8.370 nan 0.000 0.479 204 A N 0.732 123.524 122.820 -0.047 0.000 1.933 204 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 204 A C 1.915 179.466 177.584 -0.054 0.000 1.175 204 A CA 1.845 53.855 52.037 -0.045 0.000 0.628 204 A CB -1.154 17.826 19.000 -0.033 0.000 0.814 204 A HN 0.699 nan 8.150 nan 0.000 0.444 205 G N -1.271 107.495 108.800 -0.057 0.000 2.956 205 G HA2 0.006 3.966 3.960 -0.000 0.000 0.207 205 G HA3 0.006 3.966 3.960 -0.000 0.000 0.207 205 G C 0.541 175.386 174.900 -0.091 0.000 1.162 205 G CA 0.534 45.597 45.100 -0.062 0.000 0.796 205 G HN 0.754 nan 8.290 nan 0.000 0.527 206 N N -0.537 118.094 118.700 -0.116 0.000 2.693 206 N HA -0.282 4.458 4.740 -0.000 0.000 0.249 206 N C 1.314 176.665 175.510 -0.265 0.000 1.119 206 N CA 0.557 53.502 53.050 -0.174 0.000 0.717 206 N CB -0.729 37.678 38.487 -0.134 0.000 1.071 206 N HN 0.495 nan 8.380 nan 0.000 0.555 207 S N -1.227 114.327 115.700 -0.242 0.000 2.578 207 S HA 0.307 4.777 4.470 -0.000 0.000 0.228 207 S C 0.368 174.786 174.600 -0.304 0.000 1.022 207 S CA -0.426 57.614 58.200 -0.266 0.000 0.967 207 S CB 0.447 63.583 63.200 -0.107 0.000 0.914 207 S HN 0.302 nan 8.310 nan 0.000 0.515 208 I N 2.634 123.038 120.570 -0.277 0.000 2.328 208 I HA 0.414 4.584 4.170 -0.000 0.000 0.287 208 I C -1.019 174.975 176.117 -0.205 0.000 1.012 208 I CA -0.815 60.397 61.300 -0.147 0.000 1.195 208 I CB 0.604 38.578 38.000 -0.042 0.000 1.350 208 I HN 0.033 nan 8.210 nan 0.000 0.464 209 F N 4.085 124.044 119.950 0.014 0.000 2.467 209 F HA 0.175 4.702 4.527 -0.000 0.000 0.362 209 F C 1.426 177.236 175.800 0.017 0.000 1.090 209 F CA -0.084 57.924 58.000 0.013 0.000 1.202 209 F CB 0.537 39.542 39.000 0.009 0.000 1.113 209 F HN 0.400 nan 8.300 nan 0.000 0.541 210 T N 2.604 117.262 114.554 0.173 0.000 2.856 210 T HA -0.137 4.213 4.350 -0.000 0.000 0.329 210 T C 0.234 175.000 174.700 0.111 0.000 1.094 210 T CA -0.147 62.019 62.100 0.110 0.000 1.112 210 T CB 0.063 68.981 68.868 0.083 0.000 1.009 210 T HN 0.596 nan 8.240 nan 0.000 0.550 211 N N 0.738 119.487 118.700 0.082 0.000 2.408 211 N HA 0.173 4.913 4.740 -0.000 0.000 0.257 211 N C -0.931 174.614 175.510 0.059 0.000 1.064 211 N CA -0.315 52.778 53.050 0.073 0.000 0.952 211 N CB 0.470 38.997 38.487 0.068 0.000 1.093 211 N HN 0.406 nan 8.380 nan 0.000 0.490 212 T N 2.351 116.940 114.554 0.057 0.000 2.770 212 T HA 0.643 4.993 4.350 -0.000 0.000 0.297 212 T C -0.616 174.114 174.700 0.050 0.000 0.997 212 T CA -0.396 61.734 62.100 0.049 0.000 0.949 212 T CB 1.084 69.979 68.868 0.044 0.000 0.941 212 T HN 0.641 nan 8.240 nan 0.000 0.457 213 A N 1.997 124.847 122.820 0.051 0.000 2.610 213 A HA 0.774 5.094 4.320 -0.000 0.000 0.291 213 A C 0.755 178.382 177.584 0.071 0.000 1.086 213 A CA -0.530 51.544 52.037 0.063 0.000 0.677 213 A CB 1.168 20.207 19.000 0.065 0.000 1.278 213 A HN 0.550 nan 8.150 nan 0.000 0.414 214 S N -0.731 115.028 115.700 0.099 0.000 2.506 214 S HA 0.282 4.752 4.470 -0.000 0.000 0.230 214 S C -0.050 174.673 174.600 0.204 0.000 1.066 214 S CA 0.371 58.642 58.200 0.118 0.000 0.940 214 S CB -0.183 63.075 63.200 0.096 0.000 0.818 214 S HN 0.835 nan 8.310 nan 0.000 0.518 215 F N 3.223 123.182 119.950 0.016 0.000 2.334 215 F HA 0.562 5.089 4.527 -0.000 0.000 0.367 215 F C 0.325 176.133 175.800 0.014 0.000 1.115 215 F CA -0.908 57.100 58.000 0.014 0.000 1.116 215 F CB 0.474 39.482 39.000 0.014 0.000 1.230 215 F HN 0.112 nan 8.300 nan 0.000 0.484 216 S N 6.918 122.442 115.700 -0.293 0.000 3.368 216 S HA -0.117 4.353 4.470 -0.000 0.000 0.470 216 S C -2.579 171.906 174.600 -0.191 0.000 0.774 216 S CA -0.367 57.612 58.200 -0.369 0.000 1.368 216 S CB -0.780 61.994 63.200 -0.710 0.000 0.978 216 S HN 0.560 nan 8.310 nan 0.000 0.717 217 P HA 0.240 nan 4.420 nan 0.000 0.263 217 P C 0.253 177.514 177.300 -0.064 0.000 1.345 217 P CA 0.351 63.424 63.100 -0.045 0.000 1.119 217 P CB -0.021 31.669 31.700 -0.016 0.000 1.363 218 A N 4.085 126.862 122.820 -0.072 0.000 3.132 218 A HA -0.116 4.204 4.320 -0.000 0.000 0.288 218 A C 0.912 178.453 177.584 -0.073 0.000 1.959 218 A CA 0.153 52.136 52.037 -0.089 0.000 1.374 218 A CB -1.048 17.902 19.000 -0.083 0.000 0.918 218 A HN 0.609 nan 8.150 nan 0.000 0.594 219 Q N 0.651 120.410 119.800 -0.068 0.000 2.349 219 Q HA 0.317 4.657 4.340 -0.000 0.000 0.287 219 Q C 1.220 177.178 176.000 -0.069 0.000 1.044 219 Q CA 1.286 57.059 55.803 -0.051 0.000 0.918 219 Q CB 0.216 28.928 28.738 -0.044 0.000 1.242 219 Q HN 1.290 nan 8.270 nan 0.000 0.405 220 G N 1.935 110.709 108.800 -0.043 0.000 2.391 220 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.204 220 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.204 220 G C -0.243 174.648 174.900 -0.015 0.000 1.012 220 G CA -0.035 45.036 45.100 -0.049 0.000 0.651 220 G HN 0.607 nan 8.290 nan 0.000 0.494 221 V N 0.499 120.416 119.914 0.005 0.000 3.406 221 V HA 0.993 5.113 4.120 -0.000 0.000 0.305 221 V C 0.931 177.110 176.094 0.140 0.000 1.136 221 V CA 0.119 62.489 62.300 0.117 0.000 1.011 221 V CB 1.271 33.213 31.823 0.198 0.000 1.221 221 V HN 1.546 nan 8.190 nan 0.000 0.454 222 G N -1.117 107.803 108.800 0.200 0.000 2.523 222 G HA2 0.533 4.493 3.960 -0.000 0.000 0.291 222 G HA3 0.533 4.493 3.960 -0.000 0.000 0.291 222 G C -1.981 173.001 174.900 0.137 0.000 1.450 222 G CA -0.496 44.693 45.100 0.147 0.000 0.790 222 G HN 0.533 nan 8.290 nan 0.000 0.496 223 V N 0.601 120.582 119.914 0.112 0.000 2.394 223 V HA 0.627 4.747 4.120 -0.000 0.000 0.282 223 V C 0.151 176.349 176.094 0.174 0.000 1.031 223 V CA -0.468 61.864 62.300 0.053 0.000 0.881 223 V CB 1.238 33.056 31.823 -0.007 0.000 0.982 223 V HN 0.840 nan 8.190 nan 0.000 0.451 224 Q N 4.456 124.324 119.800 0.112 0.000 2.340 224 Q HA 0.661 5.001 4.340 -0.000 0.000 0.268 224 Q C -1.687 174.384 176.000 0.117 0.000 1.031 224 Q CA -0.693 55.200 55.803 0.150 0.000 0.804 224 Q CB 1.921 30.710 28.738 0.085 0.000 1.286 224 Q HN 0.737 nan 8.270 nan 0.000 0.448 225 L N 2.522 123.843 121.223 0.163 0.000 2.309 225 L HA 0.602 4.942 4.340 -0.000 0.000 0.282 225 L C 0.006 176.931 176.870 0.091 0.000 1.036 225 L CA -0.704 54.197 54.840 0.103 0.000 0.806 225 L CB 1.808 43.926 42.059 0.099 0.000 1.220 225 L HN 0.643 nan 8.230 nan 0.000 0.429 226 T N 2.420 117.012 114.554 0.063 0.000 2.893 226 T HA 0.553 4.903 4.350 -0.000 0.000 0.291 226 T C -0.776 173.957 174.700 0.056 0.000 1.028 226 T CA -0.826 61.307 62.100 0.056 0.000 0.995 226 T CB 1.201 70.093 68.868 0.041 0.000 1.051 226 T HN 0.753 nan 8.240 nan 0.000 0.470 227 R N 3.150 123.686 120.500 0.060 0.000 2.310 227 R HA 0.464 4.804 4.340 -0.000 0.000 0.316 227 R C -0.442 175.884 176.300 0.044 0.000 1.004 227 R CA -0.788 55.349 56.100 0.062 0.000 0.900 227 R CB -0.030 30.329 30.300 0.099 0.000 1.152 227 R HN 0.693 nan 8.270 nan 0.000 0.513 228 N N 2.234 120.954 118.700 0.034 0.000 2.727 228 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 228 N C 0.732 176.256 175.510 0.023 0.000 1.040 228 N CA 1.491 54.557 53.050 0.026 0.000 0.712 228 N CB -0.845 37.657 38.487 0.026 0.000 0.912 228 N HN 1.169 nan 8.380 nan 0.000 0.545 229 G N -1.690 107.124 108.800 0.023 0.000 2.212 229 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.266 229 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.266 229 G C 0.261 175.173 174.900 0.020 0.000 0.978 229 G CA 0.974 46.086 45.100 0.020 0.000 0.632 229 G HN 0.517 nan 8.290 nan 0.000 0.537 230 T N 1.702 116.271 114.554 0.024 0.000 2.799 230 T HA 0.598 4.948 4.350 -0.000 0.000 0.286 230 T C 0.875 175.592 174.700 0.027 0.000 0.973 230 T CA -0.362 61.750 62.100 0.022 0.000 1.035 230 T CB 1.404 70.284 68.868 0.021 0.000 0.932 230 T HN 0.316 nan 8.240 nan 0.000 0.469 231 I N 3.410 123.992 120.570 0.021 0.000 2.696 231 I HA 0.247 4.417 4.170 -0.000 0.000 0.284 231 I C 0.206 176.337 176.117 0.024 0.000 1.129 231 I CA -0.182 61.133 61.300 0.026 0.000 1.410 231 I CB 0.641 38.649 38.000 0.014 0.000 1.399 231 I HN 0.480 nan 8.210 nan 0.000 0.579 232 I N 7.515 128.112 120.570 0.046 0.000 2.460 232 I HA 0.267 4.437 4.170 -0.000 0.000 0.277 232 I C -2.135 174.017 176.117 0.058 0.000 1.057 232 I CA -1.805 59.522 61.300 0.045 0.000 1.179 232 I CB 0.747 38.795 38.000 0.081 0.000 1.329 232 I HN 0.293 nan 8.210 nan 0.000 0.478 233 P HA 0.178 nan 4.420 nan 0.000 0.274 233 P C -0.169 177.140 177.300 0.016 0.000 1.256 233 P CA -0.352 62.730 63.100 -0.031 0.000 0.795 233 P CB 0.928 32.592 31.700 -0.060 0.000 1.038 234 A N 1.297 124.109 122.820 -0.014 0.000 2.445 234 A HA 0.110 4.430 4.320 -0.000 0.000 0.242 234 A C 0.432 178.021 177.584 0.008 0.000 1.075 234 A CA 0.009 52.105 52.037 0.098 0.000 0.777 234 A CB -1.442 17.588 19.000 0.050 0.000 1.013 234 A HN 0.725 nan 8.150 nan 0.000 0.493 235 N N -0.292 118.415 118.700 0.011 0.000 2.714 235 N HA -0.218 4.522 4.740 -0.000 0.000 0.253 235 N C -0.681 174.711 175.510 -0.196 0.000 1.024 235 N CA 1.183 54.093 53.050 -0.234 0.000 0.726 235 N CB -1.179 37.159 38.487 -0.248 0.000 0.908 235 N HN 0.771 nan 8.380 nan 0.000 0.542 236 N N 0.032 118.667 118.700 -0.108 0.000 2.727 236 N HA 0.164 4.904 4.740 -0.000 0.000 0.252 236 N C -1.260 174.182 175.510 -0.114 0.000 1.283 236 N CA -0.397 52.590 53.050 -0.106 0.000 0.782 236 N CB 0.847 39.285 38.487 -0.081 0.000 1.199 236 N HN 0.148 nan 8.380 nan 0.000 0.520 237 T N 0.965 115.464 114.554 -0.091 0.000 2.849 237 T HA 0.021 4.371 4.350 -0.000 0.000 0.289 237 T C 0.187 174.778 174.700 -0.182 0.000 1.010 237 T CA 0.150 62.197 62.100 -0.088 0.000 1.161 237 T CB 0.380 69.245 68.868 -0.005 0.000 0.989 237 T HN 0.117 nan 8.240 nan 0.000 0.523 238 V N 4.215 123.913 119.914 -0.361 0.000 2.357 238 V HA 0.207 4.327 4.120 -0.000 0.000 0.284 238 V C 0.423 176.448 176.094 -0.114 0.000 1.018 238 V CA -0.762 61.364 62.300 -0.290 0.000 0.841 238 V CB 1.602 33.133 31.823 -0.488 0.000 0.991 238 V HN 0.993 nan 8.190 nan 0.000 0.437 239 S N 5.683 121.364 115.700 -0.032 0.000 2.481 239 S HA 0.228 4.698 4.470 -0.000 0.000 0.282 239 S C 0.896 175.534 174.600 0.064 0.000 1.243 239 S CA -0.267 57.944 58.200 0.018 0.000 1.078 239 S CB 0.449 63.655 63.200 0.010 0.000 0.916 239 S HN 0.644 nan 8.310 nan 0.000 0.495 240 L N 3.257 124.537 121.223 0.094 0.000 2.592 240 L HA 0.188 4.528 4.340 -0.000 0.000 0.227 240 L C 1.532 178.437 176.870 0.059 0.000 1.127 240 L CA 0.367 55.268 54.840 0.102 0.000 0.884 240 L CB -0.892 41.239 42.059 0.121 0.000 1.065 240 L HN 1.058 nan 8.230 nan 0.000 0.457 241 G N 0.684 109.510 108.800 0.043 0.000 2.588 241 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.273 241 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.273 241 G C -0.091 174.825 174.900 0.027 0.000 1.211 241 G CA -0.049 45.070 45.100 0.031 0.000 0.958 241 G HN 0.610 nan 8.290 nan 0.000 0.543 242 A N -1.047 121.789 122.820 0.027 0.000 2.402 242 A HA 0.746 5.066 4.320 -0.000 0.000 0.291 242 A C -0.414 177.185 177.584 0.027 0.000 1.051 242 A CA 0.300 52.351 52.037 0.024 0.000 0.716 242 A CB 1.897 20.911 19.000 0.024 0.000 1.223 242 A HN 1.745 nan 8.150 nan 0.000 0.425 243 V N 2.384 122.312 119.914 0.024 0.000 2.567 243 V HA 0.721 4.841 4.120 -0.000 0.000 0.289 243 V C 1.024 177.141 176.094 0.038 0.000 1.049 243 V CA 0.695 63.013 62.300 0.030 0.000 0.969 243 V CB 1.235 33.071 31.823 0.020 0.000 0.995 243 V HN 1.177 nan 8.190 nan 0.000 0.471 244 G N 1.748 110.577 108.800 0.049 0.000 3.302 244 G HA2 0.344 4.304 3.960 -0.000 0.000 0.170 244 G HA3 0.344 4.304 3.960 -0.000 0.000 0.170 244 G C 1.007 175.955 174.900 0.079 0.000 1.119 244 G CA 0.526 45.658 45.100 0.054 0.000 0.826 244 G HN 0.680 nan 8.290 nan 0.000 0.646 245 T N -1.528 113.060 114.554 0.057 0.000 3.035 245 T HA 0.111 4.461 4.350 -0.000 0.000 0.268 245 T C 0.869 175.582 174.700 0.022 0.000 1.109 245 T CA 1.168 63.296 62.100 0.046 0.000 1.119 245 T CB -0.113 68.761 68.868 0.010 0.000 0.900 245 T HN 0.180 nan 8.240 nan 0.000 0.503 246 S N 2.126 117.845 115.700 0.031 0.000 2.423 246 S HA 0.699 5.169 4.470 -0.000 0.000 0.317 246 S C 0.249 174.878 174.600 0.048 0.000 1.065 246 S CA -0.848 57.362 58.200 0.017 0.000 1.111 246 S CB 0.810 64.016 63.200 0.009 0.000 0.968 246 S HN 0.729 nan 8.310 nan 0.000 0.474 247 A N 3.823 126.683 122.820 0.066 0.000 2.573 247 A HA 0.243 4.563 4.320 -0.000 0.000 0.250 247 A C 0.331 177.946 177.584 0.052 0.000 1.049 247 A CA -0.085 52.012 52.037 0.100 0.000 0.767 247 A CB -0.263 18.810 19.000 0.122 0.000 0.965 247 A HN 0.629 nan 8.150 nan 0.000 0.514 248 V N 3.389 123.331 119.914 0.046 0.000 2.546 248 V HA 0.350 4.470 4.120 -0.000 0.000 0.284 248 V C 0.951 177.056 176.094 0.019 0.000 1.050 248 V CA -0.142 62.175 62.300 0.029 0.000 0.981 248 V CB 1.525 33.366 31.823 0.030 0.000 0.990 248 V HN 0.943 nan 8.190 nan 0.000 0.474 249 S N 3.397 119.104 115.700 0.011 0.000 2.525 249 S HA 0.445 4.915 4.470 -0.000 0.000 0.278 249 S C 0.907 175.498 174.600 -0.016 0.000 1.234 249 S CA -0.753 57.446 58.200 -0.002 0.000 1.058 249 S CB 0.730 63.930 63.200 0.001 0.000 0.983 249 S HN 0.588 nan 8.310 nan 0.000 0.495 250 L N 3.965 125.157 121.223 -0.052 0.000 2.376 250 L HA 0.195 4.535 4.340 -0.000 0.000 0.219 250 L C 1.638 178.495 176.870 -0.022 0.000 1.133 250 L CA 0.430 55.213 54.840 -0.096 0.000 0.816 250 L CB -1.125 40.770 42.059 -0.274 0.000 0.933 250 L HN 1.003 nan 8.230 nan 0.000 0.449 251 G N 1.634 110.427 108.800 -0.011 0.000 2.351 251 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.297 251 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.297 251 G C -0.247 174.663 174.900 0.017 0.000 1.054 251 G CA -0.111 44.994 45.100 0.008 0.000 1.123 251 G HN 0.233 nan 8.290 nan 0.000 0.512 252 L N -0.045 121.182 121.223 0.006 0.000 2.334 252 L HA 0.827 5.167 4.340 -0.000 0.000 0.275 252 L C 0.421 177.297 176.870 0.010 0.000 1.036 252 L CA -0.839 54.011 54.840 0.016 0.000 0.807 252 L CB 2.164 44.226 42.059 0.006 0.000 1.231 252 L HN 0.178 nan 8.230 nan 0.000 0.438 253 T N 1.068 115.631 114.554 0.015 0.000 2.928 253 T HA 0.547 4.897 4.350 -0.000 0.000 0.296 253 T C -0.351 174.349 174.700 0.000 0.000 1.000 253 T CA -0.544 61.560 62.100 0.007 0.000 0.989 253 T CB 1.808 70.684 68.868 0.013 0.000 1.005 253 T HN 0.663 nan 8.240 nan 0.000 0.442 254 A N 4.100 126.907 122.820 -0.023 0.000 2.354 254 A HA 0.570 4.890 4.320 -0.000 0.000 0.281 254 A C 0.154 177.696 177.584 -0.071 0.000 1.174 254 A CA -0.463 51.539 52.037 -0.058 0.000 0.828 254 A CB -0.092 18.849 19.000 -0.097 0.000 1.099 254 A HN 0.886 nan 8.150 nan 0.000 0.516 255 N N 1.072 119.738 118.700 -0.056 0.000 2.272 255 N HA 0.444 5.184 4.740 -0.000 0.000 0.305 255 N C -1.665 173.825 175.510 -0.035 0.000 1.103 255 N CA -0.493 52.547 53.050 -0.017 0.000 0.791 255 N CB 1.470 39.978 38.487 0.035 0.000 1.356 255 N HN 0.625 nan 8.380 nan 0.000 0.486 256 Y N 0.928 121.245 120.300 0.029 0.000 2.304 256 Y HA 0.488 5.038 4.550 -0.000 0.000 0.328 256 Y C 0.443 176.385 175.900 0.071 0.000 1.123 256 Y CA -0.276 57.869 58.100 0.075 0.000 1.218 256 Y CB 1.197 39.701 38.460 0.075 0.000 1.207 256 Y HN 0.499 nan 8.280 nan 0.000 0.495 257 A N 3.949 126.925 122.820 0.260 0.000 2.515 257 A HA 0.822 5.142 4.320 -0.000 0.000 0.296 257 A C -0.914 176.789 177.584 0.198 0.000 1.094 257 A CA -1.147 50.995 52.037 0.175 0.000 0.718 257 A CB 1.432 20.494 19.000 0.104 0.000 1.307 257 A HN 0.829 nan 8.150 nan 0.000 0.408 258 R N -0.054 120.537 120.500 0.152 0.000 2.486 258 R HA 0.573 4.913 4.340 -0.000 0.000 0.286 258 R C 0.870 177.211 176.300 0.068 0.000 0.999 258 R CA 0.176 56.350 56.100 0.124 0.000 0.993 258 R CB 1.507 31.876 30.300 0.115 0.000 1.084 258 R HN 0.920 nan 8.270 nan 0.000 0.487 259 T N -1.546 113.036 114.554 0.047 0.000 3.480 259 T HA 0.214 4.564 4.350 -0.000 0.000 0.229 259 T C 1.066 175.773 174.700 0.012 0.000 0.944 259 T CA 0.094 62.208 62.100 0.023 0.000 1.388 259 T CB -0.288 68.592 68.868 0.019 0.000 1.180 259 T HN 0.541 nan 8.240 nan 0.000 0.414 260 G N 0.030 108.833 108.800 0.006 0.000 2.462 260 G HA2 0.500 4.460 3.960 -0.000 0.000 0.319 260 G HA3 0.500 4.460 3.960 -0.000 0.000 0.319 260 G C 0.328 175.226 174.900 -0.004 0.000 1.171 260 G CA -0.574 44.525 45.100 -0.002 0.000 0.920 260 G HN 0.670 nan 8.290 nan 0.000 0.499 261 G N -0.808 107.989 108.800 -0.006 0.000 3.213 261 G HA2 0.414 4.374 3.960 -0.000 0.000 0.263 261 G HA3 0.414 4.374 3.960 -0.000 0.000 0.263 261 G C 0.189 175.079 174.900 -0.017 0.000 0.829 261 G CA 0.017 45.112 45.100 -0.007 0.000 1.983 261 G HN 0.577 nan 8.290 nan 0.000 0.616 262 Q N 1.023 120.806 119.800 -0.029 0.000 3.551 262 Q HA 0.034 4.374 4.340 -0.000 0.000 0.188 262 Q C -0.252 175.703 176.000 -0.075 0.000 0.665 262 Q CA -0.404 55.372 55.803 -0.044 0.000 0.956 262 Q CB -0.344 28.372 28.738 -0.037 0.000 1.544 262 Q HN 0.164 nan 8.270 nan 0.000 0.373 263 V N 1.273 121.126 119.914 -0.102 0.000 2.814 263 V HA 0.300 4.420 4.120 -0.000 0.000 0.307 263 V C 0.385 176.366 176.094 -0.188 0.000 1.089 263 V CA 1.016 63.199 62.300 -0.196 0.000 1.212 263 V CB 0.929 32.567 31.823 -0.308 0.000 0.912 263 V HN 0.610 nan 8.190 nan 0.000 0.497 264 T N 2.747 117.176 114.554 -0.209 0.000 2.956 264 T HA 0.613 4.963 4.350 -0.000 0.000 0.312 264 T C -0.036 174.561 174.700 -0.172 0.000 1.151 264 T CA 0.064 62.067 62.100 -0.162 0.000 1.024 264 T CB 1.663 70.463 68.868 -0.114 0.000 1.140 264 T HN 1.118 nan 8.240 nan 0.000 0.473 265 A N 1.402 124.135 122.820 -0.145 0.000 2.615 265 A HA 0.549 4.869 4.320 -0.000 0.000 0.230 265 A C 1.068 178.568 177.584 -0.141 0.000 1.062 265 A CA 1.042 53.000 52.037 -0.132 0.000 0.758 265 A CB -0.733 18.204 19.000 -0.106 0.000 0.995 265 A HN 1.904 nan 8.150 nan 0.000 0.511 266 G N 0.783 109.504 108.800 -0.131 0.000 2.359 266 G HA2 0.091 4.051 3.960 -0.000 0.000 0.303 266 G HA3 0.091 4.051 3.960 -0.000 0.000 0.303 266 G C -0.906 173.952 174.900 -0.071 0.000 1.293 266 G CA -0.433 44.577 45.100 -0.149 0.000 0.964 266 G HN 0.976 nan 8.290 nan 0.000 0.531 267 N N -1.136 117.534 118.700 -0.050 0.000 2.509 267 N HA 0.527 5.267 4.740 -0.000 0.000 0.287 267 N C -0.864 174.686 175.510 0.066 0.000 1.121 267 N CA -0.491 52.582 53.050 0.039 0.000 0.977 267 N CB 2.364 40.898 38.487 0.077 0.000 1.167 267 N HN 0.313 nan 8.380 nan 0.000 0.476 268 V N 2.180 122.170 119.914 0.126 0.000 2.380 268 V HA 0.251 4.371 4.120 -0.000 0.000 0.286 268 V C -0.562 175.603 176.094 0.119 0.000 1.015 268 V CA -0.495 61.899 62.300 0.157 0.000 0.834 268 V CB 1.125 33.141 31.823 0.322 0.000 1.009 268 V HN 0.664 nan 8.190 nan 0.000 0.428 269 Q N 1.976 121.823 119.800 0.078 0.000 2.375 269 Q HA 0.783 5.123 4.340 -0.000 0.000 0.271 269 Q C -0.811 175.209 176.000 0.034 0.000 1.074 269 Q CA -0.352 55.480 55.803 0.049 0.000 0.808 269 Q CB 2.722 31.491 28.738 0.050 0.000 1.327 269 Q HN 0.682 nan 8.270 nan 0.000 0.441 270 S N 1.339 117.043 115.700 0.007 0.000 2.588 270 S HA 0.763 5.233 4.470 -0.000 0.000 0.275 270 S C -1.566 173.012 174.600 -0.037 0.000 1.130 270 S CA -0.675 57.523 58.200 -0.002 0.000 0.855 270 S CB 0.944 64.141 63.200 -0.005 0.000 1.116 270 S HN 0.533 nan 8.310 nan 0.000 0.472 271 I N 1.607 122.149 120.570 -0.048 0.000 2.439 271 I HA 0.628 4.798 4.170 -0.000 0.000 0.285 271 I C -1.377 174.650 176.117 -0.150 0.000 1.021 271 I CA -0.831 60.426 61.300 -0.072 0.000 1.091 271 I CB 1.372 39.356 38.000 -0.026 0.000 1.242 271 I HN 0.304 nan 8.210 nan 0.000 0.439 272 I N 4.476 124.917 120.570 -0.215 0.000 2.509 272 I HA 0.574 4.744 4.170 -0.000 0.000 0.293 272 I C 0.597 176.607 176.117 -0.179 0.000 1.020 272 I CA -0.625 60.471 61.300 -0.340 0.000 1.088 272 I CB 1.865 39.530 38.000 -0.557 0.000 1.267 272 I HN 0.784 nan 8.210 nan 0.000 0.430 273 G N 5.021 113.745 108.800 -0.126 0.000 2.322 273 G HA2 0.555 4.515 3.960 -0.000 0.000 0.309 273 G HA3 0.555 4.515 3.960 -0.000 0.000 0.309 273 G C -0.701 174.172 174.900 -0.045 0.000 1.121 273 G CA -0.285 44.787 45.100 -0.047 0.000 0.886 273 G HN 0.325 nan 8.290 nan 0.000 0.447 274 V N 2.159 122.054 119.914 -0.032 0.000 2.370 274 V HA 0.480 4.600 4.120 -0.000 0.000 0.283 274 V C 0.152 176.197 176.094 -0.081 0.000 1.023 274 V CA -0.613 61.654 62.300 -0.054 0.000 0.857 274 V CB 1.353 33.163 31.823 -0.021 0.000 0.985 274 V HN 0.698 nan 8.190 nan 0.000 0.443 275 T N 5.689 120.060 114.554 -0.304 0.000 2.772 275 T HA 0.572 4.922 4.350 -0.000 0.000 0.288 275 T C -0.541 173.931 174.700 -0.380 0.000 0.994 275 T CA -0.100 61.787 62.100 -0.356 0.000 0.951 275 T CB 0.362 68.769 68.868 -0.769 0.000 0.933 275 T HN 0.301 nan 8.240 nan 0.000 0.447 276 F N 2.586 122.466 119.950 -0.117 0.000 2.420 276 F HA 0.415 4.942 4.527 -0.000 0.000 0.352 276 F C 0.399 176.151 175.800 -0.080 0.000 1.108 276 F CA -0.846 57.098 58.000 -0.094 0.000 1.162 276 F CB 0.838 39.776 39.000 -0.104 0.000 1.118 276 F HN 0.200 nan 8.300 nan 0.000 0.510 277 V N 4.808 124.719 119.914 -0.006 0.000 2.394 277 V HA 0.261 4.381 4.120 -0.000 0.000 0.282 277 V C -0.519 175.532 176.094 -0.071 0.000 1.031 277 V CA -1.054 61.281 62.300 0.057 0.000 0.881 277 V CB 0.385 32.257 31.823 0.081 0.000 0.982 277 V HN 0.448 nan 8.190 nan 0.000 0.451 278 Y N 2.503 122.852 120.300 0.081 0.000 2.320 278 Y HA 0.444 4.994 4.550 -0.000 0.000 0.324 278 Y C 0.580 176.512 175.900 0.054 0.000 1.190 278 Y CA -0.247 57.891 58.100 0.064 0.000 1.215 278 Y CB 0.982 39.468 38.460 0.044 0.000 1.221 278 Y HN 0.634 nan 8.280 nan 0.000 0.486 279 Q N 0.000 119.891 119.800 0.152 0.000 2.315 279 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 279 Q CA 0.000 55.866 55.803 0.105 0.000 1.022 279 Q CB 0.000 28.778 28.738 0.067 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481