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_D 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 0.000 175.675 175.800 -0.208 0.000 0.967 1 F CA 0.000 57.913 58.000 -0.144 0.000 1.383 1 F CB 0.000 38.949 39.000 -0.086 0.000 1.145 2 A N 3.432 125.552 122.820 -1.167 0.000 2.587 2 A HA 0.907 5.227 4.320 -0.000 0.000 0.293 2 A C -1.675 175.342 177.584 -0.945 0.000 1.087 2 A CA -0.608 50.980 52.037 -0.748 0.000 0.692 2 A CB 1.498 20.268 19.000 -0.383 0.000 1.291 2 A HN 1.065 nan 8.150 nan 0.000 0.407 3 c N 0.452 118.852 118.600 -0.332 0.000 2.898 3 c HA 0.869 5.439 4.570 -0.000 0.000 0.304 3 c C -0.395 173.783 174.090 0.148 0.000 1.237 3 c CA -0.761 55.474 56.329 -0.156 0.000 1.529 3 c CB 1.783 44.272 42.510 -0.035 0.000 2.021 3 c HN 1.070 nan 8.230 nan 0.000 0.474 4 K N 0.149 120.658 120.400 0.182 0.000 2.482 4 K HA 0.728 5.048 4.320 -0.000 0.000 0.257 4 K C -1.011 175.747 176.600 0.263 0.000 0.969 4 K CA -0.132 56.292 56.287 0.227 0.000 0.842 4 K CB 1.812 34.409 32.500 0.161 0.000 1.359 4 K HN 0.521 nan 8.250 nan 0.000 0.441 5 T N 0.824 115.536 114.554 0.263 0.000 2.909 5 T HA 0.338 4.688 4.350 -0.000 0.000 0.286 5 T C 1.304 176.141 174.700 0.228 0.000 1.002 5 T CA 0.158 62.406 62.100 0.246 0.000 1.074 5 T CB 1.232 70.260 68.868 0.266 0.000 0.984 5 T HN 0.693 nan 8.240 nan 0.000 0.495 6 A N 3.818 126.790 122.820 0.253 0.000 1.958 6 A HA -0.139 4.181 4.320 -0.000 0.000 0.221 6 A C 2.089 179.753 177.584 0.134 0.000 1.178 6 A CA 1.597 53.764 52.037 0.217 0.000 0.642 6 A CB -0.489 18.651 19.000 0.233 0.000 0.816 6 A HN 0.845 nan 8.150 nan 0.000 0.453 7 N N -1.001 117.787 118.700 0.147 0.000 2.550 7 N HA 0.022 4.762 4.740 -0.000 0.000 0.186 7 N C 1.284 176.851 175.510 0.095 0.000 1.110 7 N CA 1.244 54.364 53.050 0.117 0.000 0.912 7 N CB 0.185 38.763 38.487 0.152 0.000 0.968 7 N HN 0.736 nan 8.380 nan 0.000 0.448 8 G N -0.399 108.464 108.800 0.105 0.000 2.259 8 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 8 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 8 G C 0.305 175.264 174.900 0.098 0.000 1.001 8 G CA 0.076 45.225 45.100 0.082 0.000 0.627 8 G HN 0.314 nan 8.290 nan 0.000 0.501 9 T N 2.012 116.642 114.554 0.126 0.000 2.888 9 T HA 0.554 4.904 4.350 -0.000 0.000 0.301 9 T C 0.565 175.357 174.700 0.153 0.000 1.001 9 T CA 1.008 63.183 62.100 0.126 0.000 1.147 9 T CB 1.315 70.269 68.868 0.143 0.000 0.931 9 T HN 1.372 nan 8.240 nan 0.000 0.541 10 A N 3.619 126.504 122.820 0.109 0.000 2.350 10 A HA 0.854 5.174 4.320 -0.000 0.000 0.318 10 A C -0.652 176.974 177.584 0.070 0.000 1.132 10 A CA -0.837 51.272 52.037 0.120 0.000 0.811 10 A CB 1.072 20.127 19.000 0.093 0.000 1.313 10 A HN 0.820 nan 8.150 nan 0.000 0.454 11 I N 2.330 122.960 120.570 0.099 0.000 2.439 11 I HA 0.318 4.488 4.170 -0.000 0.000 0.283 11 I C -2.220 173.947 176.117 0.083 0.000 1.023 11 I CA -1.918 59.385 61.300 0.005 0.000 1.100 11 I CB 2.272 40.241 38.000 -0.053 0.000 1.238 11 I HN 0.531 nan 8.210 nan 0.000 0.445 12 P HA 0.187 nan 4.420 nan 0.000 0.275 12 P C -0.010 177.271 177.300 -0.032 0.000 1.270 12 P CA -0.306 62.785 63.100 -0.015 0.000 0.791 12 P CB 0.725 32.389 31.700 -0.059 0.000 1.089 13 I N -3.928 116.629 120.570 -0.021 0.000 2.872 13 I HA 0.241 4.411 4.170 -0.000 0.000 0.291 13 I C 1.413 177.274 176.117 -0.428 0.000 1.216 13 I CA 0.518 61.780 61.300 -0.063 0.000 1.424 13 I CB -1.099 36.884 38.000 -0.029 0.000 1.351 13 I HN 0.753 nan 8.210 nan 0.000 0.592 14 G N 2.637 110.852 108.800 -0.974 0.000 2.258 14 G HA2 0.055 4.015 3.960 -0.000 0.000 0.233 14 G HA3 0.055 4.015 3.960 -0.000 0.000 0.233 14 G C 0.762 175.120 174.900 -0.903 0.000 1.006 14 G CA -0.013 44.158 45.100 -1.547 0.000 0.620 14 G HN 2.326 nan 8.290 nan 0.000 0.511 15 G N -1.242 106.995 108.800 -0.939 0.000 2.698 15 G HA2 0.509 4.469 3.960 -0.000 0.000 0.225 15 G HA3 0.509 4.469 3.960 -0.000 0.000 0.225 15 G C 0.866 175.270 174.900 -0.828 0.000 1.345 15 G CA 0.787 45.032 45.100 -1.424 0.000 0.871 15 G HN 2.735 nan 8.290 nan 0.000 0.540 16 G N -2.160 106.196 108.800 -0.740 0.000 2.439 16 G HA2 0.724 4.684 3.960 -0.000 0.000 0.186 16 G HA3 0.724 4.684 3.960 -0.000 0.000 0.186 16 G C -0.140 174.484 174.900 -0.461 0.000 1.260 16 G CA 1.142 45.969 45.100 -0.455 0.000 1.020 16 G HN 2.901 nan 8.290 nan 0.000 0.470 17 S N -1.179 114.299 115.700 -0.369 0.000 2.671 17 S HA 1.043 5.513 4.470 -0.000 0.000 0.277 17 S C -0.494 173.927 174.600 -0.298 0.000 1.165 17 S CA 0.516 58.484 58.200 -0.387 0.000 0.822 17 S CB 1.577 64.620 63.200 -0.262 0.000 1.150 17 S HN 2.679 nan 8.310 nan 0.000 0.479 18 A N 0.830 123.492 122.820 -0.264 0.000 2.597 18 A HA 0.742 5.062 4.320 -0.000 0.000 0.292 18 A C -1.841 175.744 177.584 0.002 0.000 1.057 18 A CA -0.913 51.072 52.037 -0.088 0.000 0.674 18 A CB 0.845 19.842 19.000 -0.004 0.000 1.278 18 A HN 0.676 nan 8.150 nan 0.000 0.416 19 N N -0.117 118.572 118.700 -0.019 0.000 2.479 19 N HA 0.557 5.297 4.740 -0.000 0.000 0.285 19 N C -1.042 174.351 175.510 -0.195 0.000 1.075 19 N CA -0.202 52.737 53.050 -0.184 0.000 0.967 19 N CB 1.740 39.916 38.487 -0.517 0.000 1.137 19 N HN 0.385 nan 8.380 nan 0.000 0.472 20 V N 3.659 123.463 119.914 -0.184 0.000 2.349 20 V HA 0.300 4.420 4.120 -0.000 0.000 0.284 20 V C -0.948 175.048 176.094 -0.164 0.000 1.014 20 V CA -0.718 61.551 62.300 -0.052 0.000 0.826 20 V CB -0.231 31.659 31.823 0.111 0.000 1.009 20 V HN 0.483 nan 8.190 nan 0.000 0.431 21 Y N 4.024 124.400 120.300 0.127 0.000 2.304 21 Y HA 0.629 5.179 4.550 -0.000 0.000 0.328 21 Y C 0.401 176.351 175.900 0.082 0.000 1.123 21 Y CA -0.800 57.368 58.100 0.113 0.000 1.218 21 Y CB 1.536 40.037 38.460 0.068 0.000 1.207 21 Y HN 0.509 nan 8.280 nan 0.000 0.495 22 V N 0.036 120.069 119.914 0.198 0.000 2.876 22 V HA 0.582 4.702 4.120 -0.000 0.000 0.312 22 V C -1.000 175.152 176.094 0.098 0.000 1.085 22 V CA -1.223 61.145 62.300 0.113 0.000 0.945 22 V CB 2.237 34.091 31.823 0.052 0.000 1.017 22 V HN 0.758 nan 8.190 nan 0.000 0.428 23 N N 4.164 122.906 118.700 0.070 0.000 2.527 23 N HA 0.538 5.278 4.740 -0.000 0.000 0.236 23 N C -0.704 174.828 175.510 0.036 0.000 0.999 23 N CA -0.187 52.897 53.050 0.056 0.000 0.935 23 N CB 1.815 40.332 38.487 0.049 0.000 1.132 23 N HN 0.678 nan 8.380 nan 0.000 0.511 24 L N 0.853 122.095 121.223 0.032 0.000 2.421 24 L HA 0.486 4.826 4.340 -0.000 0.000 0.263 24 L C 1.064 177.953 176.870 0.030 0.000 1.122 24 L CA -1.005 53.845 54.840 0.018 0.000 0.804 24 L CB 0.502 42.562 42.059 0.003 0.000 1.150 24 L HN 0.365 nan 8.230 nan 0.000 0.457 25 A N 2.092 124.930 122.820 0.031 0.000 2.545 25 A HA 0.188 4.508 4.320 -0.000 0.000 0.253 25 A C -1.551 176.064 177.584 0.052 0.000 1.074 25 A CA -0.810 51.252 52.037 0.042 0.000 0.760 25 A CB -0.385 18.643 19.000 0.047 0.000 1.005 25 A HN 0.653 nan 8.150 nan 0.000 0.506 26 P HA -0.092 nan 4.420 nan 0.000 0.216 26 P C -0.016 177.320 177.300 0.060 0.000 1.150 26 P CA 1.166 64.296 63.100 0.051 0.000 0.843 26 P CB 0.024 31.749 31.700 0.041 0.000 0.787 27 V N -0.853 119.095 119.914 0.058 0.000 2.656 27 V HA 0.409 4.529 4.120 -0.000 0.000 0.307 27 V C -0.429 175.706 176.094 0.068 0.000 1.051 27 V CA -0.713 61.623 62.300 0.059 0.000 0.893 27 V CB 2.825 34.673 31.823 0.042 0.000 0.999 27 V HN -0.361 nan 8.190 nan 0.000 0.426 28 V N 3.969 123.930 119.914 0.080 0.000 2.711 28 V HA 0.462 4.582 4.120 -0.000 0.000 0.304 28 V C -0.519 175.607 176.094 0.053 0.000 1.097 28 V CA -0.839 61.514 62.300 0.088 0.000 0.906 28 V CB 2.204 34.123 31.823 0.159 0.000 1.015 28 V HN 0.878 nan 8.190 nan 0.000 0.427 29 N N 1.702 120.422 118.700 0.033 0.000 2.495 29 N HA 0.504 5.244 4.740 -0.000 0.000 0.280 29 N C -0.175 175.329 175.510 -0.009 0.000 1.168 29 N CA -0.408 52.644 53.050 0.004 0.000 0.978 29 N CB 2.177 40.664 38.487 -0.000 0.000 1.191 29 N HN 0.414 nan 8.380 nan 0.000 0.497 30 V N 0.658 120.553 119.914 -0.033 0.000 2.901 30 V HA 0.105 4.225 4.120 -0.000 0.000 0.307 30 V C 1.677 177.757 176.094 -0.023 0.000 1.084 30 V CA 1.235 63.506 62.300 -0.048 0.000 1.184 30 V CB 0.263 32.056 31.823 -0.050 0.000 0.941 30 V HN 1.054 nan 8.190 nan 0.000 0.493 31 G N 2.421 111.210 108.800 -0.018 0.000 2.328 31 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.256 31 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.256 31 G C 0.426 175.336 174.900 0.017 0.000 1.014 31 G CA 0.793 45.892 45.100 -0.001 0.000 0.620 31 G HN 0.797 nan 8.290 nan 0.000 0.530 32 Q N 0.203 120.018 119.800 0.025 0.000 2.308 32 Q HA 0.563 4.903 4.340 -0.000 0.000 0.207 32 Q C 0.139 176.190 176.000 0.085 0.000 1.035 32 Q CA -0.452 55.378 55.803 0.045 0.000 1.008 32 Q CB 0.330 29.093 28.738 0.043 0.000 1.168 32 Q HN 0.522 nan 8.270 nan 0.000 0.565 33 N N 0.165 118.926 118.700 0.102 0.000 2.269 33 N HA 0.411 5.151 4.740 -0.000 0.000 0.304 33 N C -1.816 173.792 175.510 0.163 0.000 1.072 33 N CA -0.579 52.562 53.050 0.152 0.000 0.802 33 N CB 1.219 39.798 38.487 0.153 0.000 1.348 33 N HN 0.244 nan 8.380 nan 0.000 0.484 34 L N 3.292 124.629 121.223 0.190 0.000 2.305 34 L HA 0.528 4.868 4.340 -0.000 0.000 0.284 34 L C -1.294 175.605 176.870 0.050 0.000 1.013 34 L CA -0.593 54.316 54.840 0.116 0.000 0.819 34 L CB 1.360 43.481 42.059 0.102 0.000 1.227 34 L HN 0.214 nan 8.230 nan 0.000 0.417 35 V N 5.551 125.467 119.914 0.002 0.000 2.448 35 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 35 V C -0.568 175.430 176.094 -0.160 0.000 1.025 35 V CA -0.757 61.473 62.300 -0.117 0.000 0.859 35 V CB 1.895 33.700 31.823 -0.031 0.000 0.988 35 V HN 0.443 nan 8.190 nan 0.000 0.431 36 V N 2.420 122.179 119.914 -0.258 0.000 2.284 36 V HA 0.357 4.477 4.120 -0.000 0.000 0.274 36 V C -0.413 175.530 176.094 -0.253 0.000 1.023 36 V CA -0.501 61.675 62.300 -0.207 0.000 0.808 36 V CB 1.194 32.893 31.823 -0.206 0.000 1.035 36 V HN 0.853 nan 8.190 nan 0.000 0.445 37 D N 3.665 123.950 120.400 -0.191 0.000 2.393 37 D HA 0.326 4.966 4.640 -0.000 0.000 0.232 37 D C 0.829 177.027 176.300 -0.170 0.000 1.192 37 D CA 0.006 53.890 54.000 -0.194 0.000 0.882 37 D CB 1.326 42.050 40.800 -0.126 0.000 1.038 37 D HN 0.445 nan 8.370 nan 0.000 0.499 38 L N 2.291 123.380 121.223 -0.224 0.000 2.418 38 L HA -0.050 4.290 4.340 -0.000 0.000 0.218 38 L C 2.134 178.848 176.870 -0.259 0.000 1.125 38 L CA 0.384 55.092 54.840 -0.220 0.000 0.835 38 L CB -0.188 41.719 42.059 -0.254 0.000 0.953 38 L HN 0.369 nan 8.230 nan 0.000 0.454 39 S N -2.126 113.423 115.700 -0.251 0.000 2.641 39 S HA -0.084 4.386 4.470 -0.000 0.000 0.239 39 S C 1.339 175.794 174.600 -0.241 0.000 0.972 39 S CA 1.085 59.127 58.200 -0.263 0.000 0.954 39 S CB -0.497 62.603 63.200 -0.167 0.000 0.767 39 S HN 0.370 nan 8.310 nan 0.000 0.539 40 T N 0.835 115.292 114.554 -0.162 0.000 2.985 40 T HA 0.242 4.592 4.350 -0.000 0.000 0.254 40 T C 1.225 175.986 174.700 0.103 0.000 1.021 40 T CA -0.114 62.006 62.100 0.033 0.000 0.957 40 T CB 0.200 69.091 68.868 0.040 0.000 1.047 40 T HN 0.467 nan 8.240 nan 0.000 0.511 41 Q N 0.151 119.894 119.800 -0.094 0.000 2.140 41 Q HA 0.394 4.734 4.340 -0.000 0.000 0.227 41 Q C -0.439 175.478 176.000 -0.139 0.000 0.798 41 Q CA 0.123 55.936 55.803 0.017 0.000 0.987 41 Q CB 1.534 30.288 28.738 0.027 0.000 1.161 41 Q HN 0.429 nan 8.270 nan 0.000 0.480 42 I N 1.066 121.311 120.570 -0.540 0.000 2.468 42 I HA 0.390 4.560 4.170 -0.000 0.000 0.284 42 I C -1.194 174.424 176.117 -0.833 0.000 1.038 42 I CA -0.647 60.287 61.300 -0.611 0.000 1.083 42 I CB 1.099 38.663 38.000 -0.727 0.000 1.223 42 I HN -0.132 nan 8.210 nan 0.000 0.443 43 F N 4.505 124.384 119.950 -0.118 0.000 2.532 43 F HA 0.660 5.187 4.527 -0.000 0.000 0.321 43 F C 0.113 175.824 175.800 -0.148 0.000 1.089 43 F CA -0.623 57.348 58.000 -0.049 0.000 0.926 43 F CB 1.768 40.768 39.000 0.001 0.000 1.168 43 F HN 0.320 nan 8.300 nan 0.000 0.459 44 c N 1.671 120.245 118.600 -0.044 0.000 2.971 44 c HA 0.707 5.277 4.570 -0.000 0.000 0.310 44 c C -0.843 173.081 174.090 -0.277 0.000 1.285 44 c CA -0.665 55.377 56.329 -0.479 0.000 1.593 44 c CB 2.105 44.055 42.510 -0.933 0.000 2.076 44 c HN 0.960 nan 8.230 nan 0.000 0.472 45 H N 0.415 119.191 119.070 -0.490 0.000 3.016 45 H HA 0.466 5.022 4.556 -0.000 0.000 0.362 45 H C -1.600 173.580 175.328 -0.247 0.000 1.233 45 H CA -0.477 55.457 56.048 -0.190 0.000 1.124 45 H CB 1.249 30.937 29.762 -0.123 0.000 1.850 45 H HN 0.611 nan 8.280 nan 0.000 0.549 46 N N 0.682 119.481 118.700 0.165 0.000 2.479 46 N HA 0.017 4.757 4.740 -0.000 0.000 0.285 46 N C -0.059 175.552 175.510 0.169 0.000 1.075 46 N CA -0.051 53.104 53.050 0.175 0.000 0.967 46 N CB 1.462 40.069 38.487 0.201 0.000 1.137 46 N HN 0.601 nan 8.380 nan 0.000 0.472 47 D N 2.021 122.457 120.400 0.060 0.000 2.162 47 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 47 D C -0.210 175.807 176.300 -0.471 0.000 0.964 47 D CA 1.427 55.291 54.000 -0.226 0.000 0.847 47 D CB 0.264 40.810 40.800 -0.422 0.000 0.988 47 D HN 0.565 nan 8.370 nan 0.000 0.480 48 Y N 0.356 120.700 120.300 0.074 0.000 2.495 48 Y HA 0.228 4.778 4.550 -0.000 0.000 0.362 48 Y C -1.658 174.257 175.900 0.024 0.000 0.956 48 Y CA -1.931 56.184 58.100 0.025 0.000 1.127 48 Y CB 1.133 39.585 38.460 -0.014 0.000 1.173 48 Y HN -0.056 nan 8.280 nan 0.000 0.639 49 P HA -0.227 nan 4.420 nan 0.000 0.215 49 P C 0.734 178.078 177.300 0.074 0.000 1.157 49 P CA 1.719 64.872 63.100 0.088 0.000 0.874 49 P CB 0.627 32.367 31.700 0.065 0.000 0.790 50 E N -0.341 119.901 120.200 0.070 0.000 2.219 50 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 50 E C 1.773 178.398 176.600 0.042 0.000 0.998 50 E CA 2.301 58.731 56.400 0.050 0.000 0.818 50 E CB -0.966 28.761 29.700 0.045 0.000 0.741 50 E HN 0.509 nan 8.360 nan 0.000 0.477 51 T N -3.423 111.158 114.554 0.045 0.000 2.986 51 T HA 0.338 4.688 4.350 -0.000 0.000 0.264 51 T C 0.584 175.303 174.700 0.032 0.000 0.964 51 T CA -0.348 61.763 62.100 0.019 0.000 0.895 51 T CB 0.370 69.215 68.868 -0.038 0.000 1.163 51 T HN -0.088 nan 8.240 nan 0.000 0.517 52 I N 2.010 122.616 120.570 0.060 0.000 2.509 52 I HA 0.448 4.618 4.170 -0.000 0.000 0.293 52 I C -0.742 175.407 176.117 0.054 0.000 1.020 52 I CA -0.855 60.494 61.300 0.081 0.000 1.088 52 I CB 2.379 40.450 38.000 0.119 0.000 1.267 52 I HN -0.062 nan 8.210 nan 0.000 0.430 53 T N 3.764 118.314 114.554 -0.006 0.000 2.794 53 T HA 0.283 4.633 4.350 -0.000 0.000 0.280 53 T C -0.661 173.834 174.700 -0.342 0.000 0.987 53 T CA -0.494 61.518 62.100 -0.146 0.000 0.993 53 T CB 1.180 69.930 68.868 -0.196 0.000 0.939 53 T HN 0.368 nan 8.240 nan 0.000 0.449 54 D N 1.956 122.195 120.400 -0.269 0.000 2.217 54 D HA 0.307 4.947 4.640 -0.000 0.000 0.243 54 D C -0.967 175.148 176.300 -0.308 0.000 1.054 54 D CA -0.228 53.629 54.000 -0.238 0.000 0.838 54 D CB 1.118 41.977 40.800 0.099 0.000 1.162 54 D HN 0.420 nan 8.370 nan 0.000 0.472 55 Y N 0.837 121.173 120.300 0.059 0.000 2.334 55 Y HA 0.376 4.926 4.550 -0.000 0.000 0.336 55 Y C 0.222 176.132 175.900 0.016 0.000 0.960 55 Y CA -0.888 57.260 58.100 0.080 0.000 1.164 55 Y CB 1.320 39.813 38.460 0.055 0.000 1.155 55 Y HN -0.031 nan 8.280 nan 0.000 0.478 56 V N 3.737 123.824 119.914 0.288 0.000 2.459 56 V HA 0.665 4.785 4.120 -0.000 0.000 0.295 56 V C 0.032 176.386 176.094 0.432 0.000 1.029 56 V CA -0.634 61.797 62.300 0.218 0.000 0.874 56 V CB 1.738 33.711 31.823 0.250 0.000 0.985 56 V HN 0.897 nan 8.190 nan 0.000 0.438 57 T N 2.090 116.836 114.554 0.320 0.000 2.907 57 T HA 0.704 5.054 4.350 -0.000 0.000 0.290 57 T C -0.868 173.907 174.700 0.124 0.000 1.066 57 T CA -0.798 61.478 62.100 0.293 0.000 1.012 57 T CB 1.778 70.736 68.868 0.150 0.000 1.184 57 T HN 0.384 nan 8.240 nan 0.000 0.522 58 L N 2.245 123.297 121.223 -0.284 0.000 2.314 58 L HA 0.385 4.725 4.340 -0.000 0.000 0.275 58 L C 1.630 178.439 176.870 -0.102 0.000 1.068 58 L CA -0.132 54.551 54.840 -0.260 0.000 0.894 58 L CB 0.268 41.869 42.059 -0.763 0.000 1.275 58 L HN 0.767 nan 8.230 nan 0.000 0.432 59 Q N 2.707 122.527 119.800 0.033 0.000 2.030 59 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 59 Q C 0.487 176.499 176.000 0.020 0.000 0.986 59 Q CA 1.470 57.291 55.803 0.030 0.000 0.843 59 Q CB 0.276 29.050 28.738 0.061 0.000 0.904 59 Q HN 0.711 nan 8.270 nan 0.000 0.420 60 R N -2.580 117.955 120.500 0.058 0.000 2.734 60 R HA 0.531 4.871 4.340 -0.000 0.000 0.271 60 R C -1.446 174.928 176.300 0.122 0.000 1.021 60 R CA -0.021 56.117 56.100 0.063 0.000 0.893 60 R CB 1.901 32.240 30.300 0.064 0.000 1.244 60 R HN 0.169 nan 8.270 nan 0.000 0.464 61 G N 0.983 109.871 108.800 0.147 0.000 2.618 61 G HA2 0.415 4.375 3.960 -0.000 0.000 0.280 61 G HA3 0.415 4.375 3.960 -0.000 0.000 0.280 61 G C -1.488 173.524 174.900 0.187 0.000 1.458 61 G CA -0.253 45.038 45.100 0.319 0.000 1.224 61 G HN 0.403 nan 8.290 nan 0.000 0.576 62 S N 0.014 115.828 115.700 0.190 0.000 2.532 62 S HA 0.864 5.334 4.470 -0.000 0.000 0.301 62 S C 0.288 174.847 174.600 -0.068 0.000 1.083 62 S CA -0.430 57.735 58.200 -0.058 0.000 1.025 62 S CB 1.993 65.224 63.200 0.050 0.000 1.056 62 S HN 1.216 nan 8.310 nan 0.000 0.494 63 A N 1.734 124.296 122.820 -0.429 0.000 2.306 63 A HA 0.858 5.178 4.320 -0.000 0.000 0.330 63 A C -1.531 175.762 177.584 -0.486 0.000 1.146 63 A CA -0.408 51.460 52.037 -0.281 0.000 0.827 63 A CB 0.409 19.192 19.000 -0.361 0.000 1.178 63 A HN 0.739 nan 8.150 nan 0.000 0.490 64 Y N -0.337 119.934 120.300 -0.049 0.000 2.588 64 Y HA 0.540 5.090 4.550 -0.000 0.000 0.343 64 Y C 1.086 176.966 175.900 -0.032 0.000 1.065 64 Y CA 0.124 58.194 58.100 -0.050 0.000 1.038 64 Y CB 1.687 40.101 38.460 -0.076 0.000 1.297 64 Y HN 1.465 nan 8.280 nan 0.000 0.467 65 G N 1.102 109.973 108.800 0.119 0.000 2.627 65 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.312 65 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.312 65 G C 1.328 176.277 174.900 0.082 0.000 1.299 65 G CA 0.821 45.972 45.100 0.085 0.000 0.989 65 G HN 1.444 nan 8.290 nan 0.000 0.547 66 G N -0.812 108.046 108.800 0.097 0.000 2.719 66 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.219 66 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.219 66 G C 1.924 176.950 174.900 0.211 0.000 1.234 66 G CA 3.120 48.312 45.100 0.154 0.000 0.788 66 G HN 1.527 nan 8.290 nan 0.000 0.619 67 V N 0.572 120.547 119.914 0.103 0.000 2.428 67 V HA -0.205 3.915 4.120 -0.000 0.000 0.255 67 V C 2.703 178.895 176.094 0.164 0.000 1.080 67 V CA 1.891 64.222 62.300 0.052 0.000 1.083 67 V CB -0.455 31.333 31.823 -0.058 0.000 0.665 67 V HN 0.347 nan 8.190 nan 0.000 0.461 68 L N 0.242 121.514 121.223 0.081 0.000 2.395 68 L HA -0.005 4.335 4.340 -0.000 0.000 0.218 68 L C 2.236 179.129 176.870 0.039 0.000 1.130 68 L CA 2.063 56.907 54.840 0.007 0.000 0.826 68 L CB -0.163 41.850 42.059 -0.077 0.000 0.941 68 L HN 0.525 nan 8.230 nan 0.000 0.451 69 S N -3.016 112.741 115.700 0.094 0.000 2.613 69 S HA 0.150 4.620 4.470 -0.000 0.000 0.235 69 S C 1.305 175.950 174.600 0.076 0.000 1.073 69 S CA -0.166 58.074 58.200 0.066 0.000 0.899 69 S CB -0.275 62.955 63.200 0.050 0.000 0.818 69 S HN 0.367 nan 8.310 nan 0.000 0.484 70 N N 0.696 119.490 118.700 0.158 0.000 2.280 70 N HA 0.392 5.132 4.740 -0.000 0.000 0.192 70 N C -1.148 174.216 175.510 -0.244 0.000 1.109 70 N CA 0.251 53.292 53.050 -0.015 0.000 0.855 70 N CB 0.210 38.688 38.487 -0.015 0.000 0.974 70 N HN 0.382 nan 8.380 nan 0.000 0.482 71 F N -0.714 119.256 119.950 0.033 0.000 2.629 71 F HA 0.464 4.991 4.527 0.000 0.000 0.316 71 F C 0.126 175.954 175.800 0.046 0.000 1.081 71 F CA -1.247 56.783 58.000 0.050 0.000 0.954 71 F CB 1.786 40.833 39.000 0.078 0.000 1.337 71 F HN -0.382 nan 8.300 nan 0.000 0.474 72 S N 0.323 116.185 115.700 0.270 0.000 2.672 72 S HA 0.864 5.334 4.470 -0.000 0.000 0.291 72 S C -0.698 174.035 174.600 0.222 0.000 1.145 72 S CA -0.007 58.299 58.200 0.176 0.000 1.013 72 S CB 1.036 64.294 63.200 0.097 0.000 1.017 72 S HN 1.175 nan 8.310 nan 0.000 0.487 73 G N 1.790 110.733 108.800 0.238 0.000 2.749 73 G HA2 0.768 4.728 3.960 -0.000 0.000 0.300 73 G HA3 0.768 4.728 3.960 -0.000 0.000 0.300 73 G C -0.742 174.324 174.900 0.277 0.000 1.352 73 G CA -0.099 45.161 45.100 0.266 0.000 0.789 73 G HN 1.112 nan 8.290 nan 0.000 0.509 74 T N -3.065 111.654 114.554 0.276 0.000 2.916 74 T HA 0.697 5.047 4.350 -0.000 0.000 0.292 74 T C -1.277 173.551 174.700 0.214 0.000 1.064 74 T CA -0.863 61.397 62.100 0.267 0.000 1.011 74 T CB 1.875 70.874 68.868 0.217 0.000 1.152 74 T HN 1.336 nan 8.240 nan 0.000 0.510 75 V N 1.506 121.543 119.914 0.206 0.000 2.350 75 V HA 0.550 4.670 4.120 -0.000 0.000 0.285 75 V C -0.275 175.942 176.094 0.205 0.000 1.014 75 V CA -0.851 61.475 62.300 0.044 0.000 0.831 75 V CB 1.041 32.848 31.823 -0.026 0.000 1.000 75 V HN 0.996 nan 8.190 nan 0.000 0.433 76 K N 6.233 126.733 120.400 0.167 0.000 2.263 76 K HA 0.238 4.558 4.320 -0.000 0.000 0.282 76 K C -1.496 175.216 176.600 0.188 0.000 1.089 76 K CA -0.530 55.903 56.287 0.243 0.000 0.907 76 K CB 0.432 33.151 32.500 0.366 0.000 1.148 76 K HN 0.736 nan 8.250 nan 0.000 0.470 77 Y N 3.979 124.355 120.300 0.126 0.000 2.593 77 Y HA 0.130 4.680 4.550 -0.000 0.000 0.331 77 Y C -0.231 175.705 175.900 0.060 0.000 0.986 77 Y CA -0.401 57.703 58.100 0.006 0.000 1.262 77 Y CB 0.365 38.798 38.460 -0.045 0.000 1.098 77 Y HN 0.786 nan 8.280 nan 0.000 0.506 78 S N 4.333 119.900 115.700 -0.221 0.000 3.766 78 S HA -0.138 4.332 4.470 -0.000 0.000 0.416 78 S C 1.000 175.542 174.600 -0.097 0.000 0.902 78 S CA 1.276 59.323 58.200 -0.256 0.000 1.283 78 S CB -1.661 61.240 63.200 -0.498 0.000 0.891 78 S HN 2.236 nan 8.310 nan 0.000 0.556 79 G N 0.109 108.887 108.800 -0.037 0.000 2.168 79 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.263 79 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.263 79 G C 0.037 174.931 174.900 -0.010 0.000 0.977 79 G CA 0.535 45.624 45.100 -0.019 0.000 0.659 79 G HN 1.710 nan 8.290 nan 0.000 0.533 80 S N -0.815 114.904 115.700 0.032 0.000 2.541 80 S HA 0.787 5.257 4.470 -0.000 0.000 0.280 80 S C -0.298 174.305 174.600 0.007 0.000 1.112 80 S CA -0.298 57.879 58.200 -0.038 0.000 0.925 80 S CB 2.287 65.457 63.200 -0.050 0.000 1.067 80 S HN 0.462 nan 8.310 nan 0.000 0.479 81 S N 1.104 116.696 115.700 -0.179 0.000 2.578 81 S HA 0.865 5.335 4.470 -0.000 0.000 0.301 81 S C -1.547 172.905 174.600 -0.246 0.000 1.091 81 S CA -0.505 57.685 58.200 -0.015 0.000 1.032 81 S CB 0.616 63.833 63.200 0.029 0.000 1.064 81 S HN 0.598 nan 8.310 nan 0.000 0.508 82 Y N -0.317 120.039 120.300 0.094 0.000 2.655 82 Y HA 0.483 5.033 4.550 0.000 0.000 0.336 82 Y C -2.743 173.225 175.900 0.114 0.000 1.154 82 Y CA -2.509 55.645 58.100 0.090 0.000 1.055 82 Y CB 0.053 38.566 38.460 0.089 0.000 1.295 82 Y HN 0.390 nan 8.280 nan 0.000 0.465 83 P HA 0.123 nan 4.420 nan 0.000 0.269 83 P C -1.194 176.265 177.300 0.265 0.000 1.209 83 P CA 0.388 63.613 63.100 0.209 0.000 0.776 83 P CB 0.394 32.175 31.700 0.135 0.000 0.876 84 F N 3.515 123.507 119.950 0.069 0.000 2.617 84 F HA 0.450 4.977 4.527 -0.000 0.000 0.325 84 F C -2.616 173.202 175.800 0.030 0.000 1.179 84 F CA -2.763 55.261 58.000 0.041 0.000 0.965 84 F CB 1.136 40.159 39.000 0.039 0.000 1.232 84 F HN 0.222 nan 8.300 nan 0.000 0.461 85 P HA 0.040 nan 4.420 nan 0.000 0.266 85 P C -0.535 176.669 177.300 -0.160 0.000 1.180 85 P CA 0.290 63.026 63.100 -0.606 0.000 0.765 85 P CB 0.433 31.878 31.700 -0.425 0.000 0.806 86 T N -1.839 112.685 114.554 -0.050 0.000 2.904 86 T HA 0.341 4.691 4.350 -0.000 0.000 0.290 86 T C 0.831 175.532 174.700 0.002 0.000 1.018 86 T CA -0.055 62.071 62.100 0.042 0.000 1.075 86 T CB 0.553 69.458 68.868 0.061 0.000 0.986 86 T HN 0.476 nan 8.240 nan 0.000 0.523 87 T N -1.678 112.890 114.554 0.024 0.000 2.975 87 T HA 0.349 4.699 4.350 -0.000 0.000 0.261 87 T C 0.619 175.329 174.700 0.017 0.000 0.984 87 T CA 0.050 62.158 62.100 0.015 0.000 0.911 87 T CB -0.043 68.840 68.868 0.024 0.000 1.127 87 T HN 1.011 nan 8.240 nan 0.000 0.514 88 S N 0.238 115.948 115.700 0.016 0.000 2.537 88 S HA 0.512 4.982 4.470 -0.000 0.000 0.270 88 S C -1.221 173.358 174.600 -0.034 0.000 1.142 88 S CA -0.888 57.317 58.200 0.008 0.000 0.870 88 S CB 2.307 65.531 63.200 0.041 0.000 1.112 88 S HN 0.278 nan 8.310 nan 0.000 0.466 89 E N 1.381 121.564 120.200 -0.029 0.000 2.392 89 E HA 0.325 4.675 4.350 -0.000 0.000 0.264 89 E C 0.435 176.987 176.600 -0.080 0.000 1.024 89 E CA -0.110 56.258 56.400 -0.054 0.000 0.903 89 E CB 0.629 30.319 29.700 -0.016 0.000 0.963 89 E HN 0.775 nan 8.360 nan 0.000 0.432 90 T N 1.623 116.085 114.554 -0.154 0.000 2.847 90 T HA 0.417 4.767 4.350 -0.000 0.000 0.279 90 T C -2.287 172.459 174.700 0.076 0.000 0.984 90 T CA -1.673 60.337 62.100 -0.150 0.000 0.988 90 T CB 1.048 69.727 68.868 -0.317 0.000 1.040 90 T HN 0.259 nan 8.240 nan 0.000 0.528 91 P HA 0.191 nan 4.420 nan 0.000 0.271 91 P C -0.302 177.145 177.300 0.244 0.000 1.238 91 P CA -0.497 62.714 63.100 0.185 0.000 0.794 91 P CB 0.328 32.148 31.700 0.200 0.000 0.959 92 R N -0.261 120.348 120.500 0.182 0.000 2.486 92 R HA 0.652 4.992 4.340 -0.000 0.000 0.286 92 R C -1.079 175.362 176.300 0.235 0.000 0.999 92 R CA -0.944 55.300 56.100 0.240 0.000 0.993 92 R CB 0.452 30.856 30.300 0.173 0.000 1.084 92 R HN 0.098 nan 8.270 nan 0.000 0.487 93 V N 2.540 122.633 119.914 0.299 0.000 2.667 93 V HA 0.375 4.495 4.120 -0.000 0.000 0.308 93 V C 0.169 176.440 176.094 0.295 0.000 1.048 93 V CA -0.886 61.535 62.300 0.201 0.000 0.928 93 V CB 1.860 33.769 31.823 0.144 0.000 1.004 93 V HN 0.707 nan 8.190 nan 0.000 0.444 94 V N 1.370 121.378 119.914 0.156 0.000 2.630 94 V HA 0.668 4.788 4.120 -0.000 0.000 0.305 94 V C -1.366 174.728 176.094 0.000 0.000 1.046 94 V CA -0.662 61.730 62.300 0.153 0.000 0.934 94 V CB 1.393 33.280 31.823 0.107 0.000 1.003 94 V HN 0.659 nan 8.190 nan 0.000 0.451 95 Y N 3.300 123.637 120.300 0.062 0.000 2.331 95 Y HA 0.510 5.060 4.550 -0.000 0.000 0.334 95 Y C 0.645 176.577 175.900 0.053 0.000 0.960 95 Y CA -0.839 57.320 58.100 0.099 0.000 1.130 95 Y CB 1.900 40.486 38.460 0.210 0.000 1.164 95 Y HN 0.892 nan 8.280 nan 0.000 0.458 96 N N 1.519 120.292 118.700 0.121 0.000 2.664 96 N HA 0.407 5.147 4.740 -0.000 0.000 0.287 96 N C -1.127 174.429 175.510 0.076 0.000 1.869 96 N CA -0.363 52.737 53.050 0.083 0.000 0.832 96 N CB 1.215 39.724 38.487 0.038 0.000 1.293 96 N HN 0.359 nan 8.380 nan 0.000 0.498 97 S N 0.282 116.047 115.700 0.108 0.000 2.586 97 S HA 0.272 4.742 4.470 -0.000 0.000 0.277 97 S C -0.174 174.482 174.600 0.093 0.000 1.131 97 S CA -0.723 57.523 58.200 0.077 0.000 0.848 97 S CB 1.471 64.706 63.200 0.060 0.000 1.091 97 S HN 0.380 nan 8.310 nan 0.000 0.453 98 R N 0.816 121.333 120.500 0.027 0.000 2.297 98 R HA 0.136 4.476 4.340 -0.000 0.000 0.197 98 R C 0.096 176.346 176.300 -0.084 0.000 0.943 98 R CA 0.428 56.502 56.100 -0.044 0.000 1.038 98 R CB -0.160 30.063 30.300 -0.127 0.000 0.957 98 R HN 0.575 nan 8.270 nan 0.000 0.484 99 T N 1.828 116.379 114.554 -0.005 0.000 2.851 99 T HA 0.045 4.395 4.350 -0.000 0.000 0.298 99 T C -0.167 174.582 174.700 0.083 0.000 0.977 99 T CA -0.251 61.847 62.100 -0.003 0.000 1.126 99 T CB 1.029 69.899 68.868 0.003 0.000 0.916 99 T HN 0.019 nan 8.240 nan 0.000 0.529 100 D N 3.522 123.965 120.400 0.072 0.000 2.412 100 D HA 0.066 4.706 4.640 -0.000 0.000 0.257 100 D C 0.348 176.788 176.300 0.232 0.000 1.217 100 D CA 0.444 54.549 54.000 0.175 0.000 0.897 100 D CB 0.750 41.620 40.800 0.116 0.000 1.132 100 D HN 0.463 nan 8.370 nan 0.000 0.493 101 K N 3.224 123.823 120.400 0.333 0.000 2.185 101 K HA 0.534 4.854 4.320 -0.000 0.000 0.240 101 K C -2.841 174.040 176.600 0.467 0.000 0.983 101 K CA -1.819 54.668 56.287 0.333 0.000 0.873 101 K CB 1.769 34.382 32.500 0.187 0.000 1.118 101 K HN -0.062 nan 8.250 nan 0.000 0.441 102 P HA 0.038 nan 4.420 nan 0.000 0.274 102 P C -1.609 175.801 177.300 0.184 0.000 1.256 102 P CA -0.187 62.931 63.100 0.030 0.000 0.795 102 P CB 0.276 31.975 31.700 -0.002 0.000 1.038 103 W N 4.327 125.506 121.300 -0.201 0.000 2.363 103 W HA 0.344 5.004 4.660 0.000 0.000 0.314 103 W C -2.109 174.368 176.519 -0.071 0.000 0.994 103 W CA -2.979 54.346 57.345 -0.034 0.000 1.449 103 W CB 0.376 29.721 29.460 -0.192 0.000 1.248 103 W HN 0.268 nan 8.180 nan 0.000 0.409 104 P HA -0.070 nan 4.420 nan 0.000 0.233 104 P C -0.443 176.691 177.300 -0.276 0.000 1.576 104 P CA 0.673 63.647 63.100 -0.210 0.000 0.962 104 P CB -0.115 31.470 31.700 -0.192 0.000 1.859 105 V N 1.186 120.822 119.914 -0.462 0.000 2.459 105 V HA 0.725 4.845 4.120 -0.000 0.000 0.295 105 V C 0.274 176.126 176.094 -0.403 0.000 1.029 105 V CA -0.738 61.256 62.300 -0.509 0.000 0.874 105 V CB 1.735 32.954 31.823 -1.006 0.000 0.985 105 V HN 0.409 nan 8.190 nan 0.000 0.438 106 A N 5.068 127.671 122.820 -0.362 0.000 2.459 106 A HA 0.829 5.149 4.320 -0.000 0.000 0.296 106 A C -1.574 175.652 177.584 -0.597 0.000 1.039 106 A CA -0.505 51.259 52.037 -0.456 0.000 0.698 106 A CB 1.375 20.111 19.000 -0.440 0.000 1.261 106 A HN 0.582 nan 8.150 nan 0.000 0.405 107 L N 1.956 122.799 121.223 -0.633 0.000 2.312 107 L HA 0.491 4.831 4.340 -0.000 0.000 0.281 107 L C -1.088 175.396 176.870 -0.644 0.000 1.070 107 L CA -0.140 54.331 54.840 -0.614 0.000 0.805 107 L CB 0.421 42.147 42.059 -0.556 0.000 1.174 107 L HN 0.604 nan 8.230 nan 0.000 0.434 108 Y N 4.499 124.738 120.300 -0.101 0.000 2.555 108 Y HA 0.481 5.031 4.550 0.000 0.000 0.326 108 Y C -0.297 175.631 175.900 0.048 0.000 0.984 108 Y CA -0.544 57.546 58.100 -0.017 0.000 1.298 108 Y CB 0.783 39.245 38.460 0.002 0.000 1.094 108 Y HN 0.312 nan 8.280 nan 0.000 0.500 109 L N 3.246 124.570 121.223 0.169 0.000 2.309 109 L HA 0.673 5.013 4.340 -0.000 0.000 0.282 109 L C -0.182 176.951 176.870 0.439 0.000 1.036 109 L CA -0.564 54.430 54.840 0.256 0.000 0.806 109 L CB 1.709 43.742 42.059 -0.044 0.000 1.220 109 L HN 0.410 nan 8.230 nan 0.000 0.429 110 T N 2.465 117.318 114.554 0.499 0.000 2.815 110 T HA 0.364 4.714 4.350 -0.000 0.000 0.289 110 T C -2.580 172.130 174.700 0.016 0.000 1.000 110 T CA -1.549 60.719 62.100 0.281 0.000 0.958 110 T CB 1.753 70.706 68.868 0.142 0.000 0.944 110 T HN 0.248 nan 8.240 nan 0.000 0.442 111 P HA 0.145 nan 4.420 nan 0.000 0.266 111 P C 0.091 177.185 177.300 -0.344 0.000 1.195 111 P CA -0.456 62.203 63.100 -0.735 0.000 0.768 111 P CB 0.388 31.813 31.700 -0.458 0.000 0.838 112 V N 0.206 119.921 119.914 -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 -0.085 62.120 62.300 -0.159 0.000 1.048 112 V CB 0.729 32.483 31.823 -0.114 0.000 1.119 112 V HN 0.531 nan 8.190 nan 0.000 0.461 113 S N 1.447 117.108 115.700 -0.065 0.000 2.368 113 S HA -0.216 4.254 4.470 -0.000 0.000 0.226 113 S C 1.884 176.463 174.600 -0.034 0.000 1.044 113 S CA 2.663 60.843 58.200 -0.033 0.000 1.062 113 S CB -0.732 62.463 63.200 -0.007 0.000 0.931 113 S HN 1.415 nan 8.310 nan 0.000 0.440 114 S N 1.083 116.760 115.700 -0.039 0.000 2.561 114 S HA 0.448 4.918 4.470 -0.000 0.000 0.225 114 S C 0.725 175.296 174.600 -0.049 0.000 0.977 114 S CA 0.402 58.583 58.200 -0.031 0.000 0.926 114 S CB -0.654 62.532 63.200 -0.024 0.000 0.769 114 S HN 0.722 nan 8.310 nan 0.000 0.533 115 A N 1.837 124.600 122.820 -0.095 0.000 2.584 115 A HA 0.486 4.806 4.320 -0.000 0.000 0.239 115 A C 1.286 178.836 177.584 -0.057 0.000 1.043 115 A CA 0.265 52.229 52.037 -0.121 0.000 0.756 115 A CB -0.648 18.207 19.000 -0.241 0.000 0.963 115 A HN 0.537 nan 8.150 nan 0.000 0.511 116 G N 1.918 110.704 108.800 -0.024 0.000 2.519 116 G HA2 0.301 4.261 3.960 -0.000 0.000 0.161 116 G HA3 0.301 4.261 3.960 -0.000 0.000 0.161 116 G C 1.131 176.037 174.900 0.009 0.000 1.671 116 G CA 0.629 45.731 45.100 0.003 0.000 1.028 116 G HN 1.270 nan 8.290 nan 0.000 0.486 117 G N -2.043 106.773 108.800 0.027 0.000 2.742 117 G HA2 0.286 4.246 3.960 -0.000 0.000 0.204 117 G HA3 0.286 4.246 3.960 -0.000 0.000 0.204 117 G C -0.001 174.928 174.900 0.048 0.000 1.126 117 G CA 0.406 45.526 45.100 0.032 0.000 0.829 117 G HN 0.517 nan 8.290 nan 0.000 0.574 118 V N 2.471 122.420 119.914 0.058 0.000 2.240 118 V HA 0.514 4.634 4.120 -0.000 0.000 0.265 118 V C 1.209 177.364 176.094 0.101 0.000 1.073 118 V CA -0.008 62.338 62.300 0.077 0.000 0.857 118 V CB 0.541 32.404 31.823 0.068 0.000 1.114 118 V HN 0.404 nan 8.190 nan 0.000 0.469 119 A N 5.171 128.074 122.820 0.139 0.000 2.168 119 A HA 0.261 4.581 4.320 -0.000 0.000 0.215 119 A C 0.828 178.582 177.584 0.283 0.000 1.152 119 A CA 1.015 53.185 52.037 0.220 0.000 0.716 119 A CB -0.014 19.149 19.000 0.272 0.000 0.794 119 A HN 0.602 nan 8.150 nan 0.000 0.465 120 I N -0.300 120.386 120.570 0.193 0.000 2.586 120 I HA 0.203 4.373 4.170 -0.000 0.000 0.288 120 I C -0.989 175.186 176.117 0.096 0.000 1.147 120 I CA -0.672 60.706 61.300 0.130 0.000 1.047 120 I CB 2.225 40.274 38.000 0.082 0.000 1.244 120 I HN -0.036 nan 8.210 nan 0.000 0.429 121 K N 3.902 124.353 120.400 0.084 0.000 2.218 121 K HA 0.583 4.903 4.320 -0.000 0.000 0.276 121 K C 0.135 176.783 176.600 0.079 0.000 1.022 121 K CA -0.208 56.126 56.287 0.077 0.000 0.946 121 K CB 1.306 33.849 32.500 0.073 0.000 1.000 121 K HN 0.659 nan 8.250 nan 0.000 0.468 122 A N 1.762 124.629 122.820 0.079 0.000 2.520 122 A HA 0.416 4.736 4.320 -0.000 0.000 0.245 122 A C 1.195 178.845 177.584 0.109 0.000 1.072 122 A CA 0.728 52.817 52.037 0.087 0.000 0.761 122 A CB -0.674 18.369 19.000 0.072 0.000 1.004 122 A HN 0.924 nan 8.150 nan 0.000 0.499 123 G N 1.493 110.383 108.800 0.150 0.000 2.199 123 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.254 123 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.254 123 G C 0.607 175.669 174.900 0.271 0.000 0.982 123 G CA 0.824 46.051 45.100 0.212 0.000 0.632 123 G HN 2.121 nan 8.290 nan 0.000 0.529 124 S N -0.070 115.725 115.700 0.158 0.000 2.601 124 S HA 0.693 5.163 4.470 -0.000 0.000 0.271 124 S C 0.210 174.745 174.600 -0.108 0.000 1.305 124 S CA -0.470 57.772 58.200 0.070 0.000 1.022 124 S CB 2.218 65.448 63.200 0.050 0.000 0.940 124 S HN 1.291 nan 8.310 nan 0.000 0.525 125 L N 2.849 123.884 121.223 -0.313 0.000 2.418 125 L HA 0.269 4.609 4.340 -0.000 0.000 0.274 125 L C 0.644 177.387 176.870 -0.211 0.000 1.135 125 L CA -0.017 54.452 54.840 -0.620 0.000 0.870 125 L CB -0.112 41.530 42.059 -0.696 0.000 1.154 125 L HN 0.763 nan 8.230 nan 0.000 0.462 126 I N 4.206 124.675 120.570 -0.169 0.000 2.731 126 I HA 0.327 4.497 4.170 -0.000 0.000 0.260 126 I C 0.844 177.034 176.117 0.122 0.000 1.138 126 I CA 0.885 62.176 61.300 -0.014 0.000 1.461 126 I CB -0.975 37.001 38.000 -0.040 0.000 1.128 126 I HN 0.714 nan 8.210 nan 0.000 0.438 127 A N -0.080 122.802 122.820 0.103 0.000 2.586 127 A HA 0.652 4.972 4.320 -0.000 0.000 0.291 127 A C -1.545 176.132 177.584 0.155 0.000 1.062 127 A CA -0.391 51.825 52.037 0.298 0.000 0.666 127 A CB 1.442 20.663 19.000 0.368 0.000 1.281 127 A HN -0.206 nan 8.150 nan 0.000 0.421 128 V N 1.493 121.574 119.914 0.279 0.000 2.482 128 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 128 V C -0.799 175.459 176.094 0.273 0.000 1.026 128 V CA -0.173 62.233 62.300 0.177 0.000 0.856 128 V CB 1.215 33.087 31.823 0.081 0.000 1.001 128 V HN 0.690 nan 8.190 nan 0.000 0.424 129 L N 5.953 127.364 121.223 0.313 0.000 2.313 129 L HA 0.629 4.969 4.340 -0.000 0.000 0.283 129 L C -0.554 176.586 176.870 0.451 0.000 1.013 129 L CA -0.495 54.574 54.840 0.382 0.000 0.816 129 L CB 1.954 44.258 42.059 0.409 0.000 1.236 129 L HN 0.471 nan 8.230 nan 0.000 0.419 130 I N 4.608 125.378 120.570 0.333 0.000 2.312 130 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 130 I C -0.204 176.095 176.117 0.304 0.000 1.008 130 I CA -0.353 61.098 61.300 0.251 0.000 1.226 130 I CB 1.643 39.720 38.000 0.129 0.000 1.371 130 I HN 0.466 nan 8.210 nan 0.000 0.468 131 L N 7.546 128.928 121.223 0.265 0.000 2.265 131 L HA 0.454 4.794 4.340 -0.000 0.000 0.288 131 L C -0.009 176.922 176.870 0.102 0.000 1.058 131 L CA -0.333 54.562 54.840 0.092 0.000 0.809 131 L CB 0.583 42.408 42.059 -0.388 0.000 1.179 131 L HN 0.640 nan 8.230 nan 0.000 0.429 132 R N 4.966 125.513 120.500 0.078 0.000 2.474 132 R HA 0.372 4.712 4.340 -0.000 0.000 0.295 132 R C -0.979 175.281 176.300 -0.067 0.000 0.980 132 R CA -0.569 55.561 56.100 0.050 0.000 0.934 132 R CB 1.050 31.380 30.300 0.051 0.000 1.101 132 R HN 0.765 nan 8.270 nan 0.000 0.469 133 N N 2.337 120.981 118.700 -0.094 0.000 2.295 133 N HA 0.330 5.070 4.740 -0.000 0.000 0.293 133 N C -1.683 173.737 175.510 -0.149 0.000 1.040 133 N CA -0.265 52.604 53.050 -0.301 0.000 0.840 133 N CB 2.219 40.275 38.487 -0.719 0.000 1.468 133 N HN 0.750 nan 8.380 nan 0.000 0.478 134 T N -0.215 114.277 114.554 -0.102 0.000 2.696 134 T HA 0.591 4.941 4.350 -0.000 0.000 0.291 134 T C -0.883 173.849 174.700 0.053 0.000 1.095 134 T CA -0.929 61.164 62.100 -0.011 0.000 1.026 134 T CB 1.628 70.534 68.868 0.062 0.000 1.390 134 T HN 0.688 nan 8.240 nan 0.000 0.513 135 N N -0.624 118.149 118.700 0.121 0.000 2.823 135 N HA 0.176 4.916 4.740 -0.000 0.000 0.251 135 N C -0.420 175.214 175.510 0.207 0.000 1.392 135 N CA -0.780 52.332 53.050 0.103 0.000 0.864 135 N CB 1.210 39.760 38.487 0.105 0.000 1.481 135 N HN 0.917 nan 8.380 nan 0.000 0.508 136 N N -0.902 117.916 118.700 0.197 0.000 2.461 136 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 136 N C 0.239 175.864 175.510 0.193 0.000 1.134 136 N CA -0.009 53.190 53.050 0.249 0.000 0.878 136 N CB -0.042 38.600 38.487 0.259 0.000 0.972 136 N HN 0.515 nan 8.380 nan 0.000 0.456 137 Y N 2.371 122.713 120.300 0.070 0.000 2.396 137 Y HA 0.196 4.746 4.550 -0.000 0.000 0.292 137 Y C 0.506 176.431 175.900 0.040 0.000 1.128 137 Y CA 0.322 58.452 58.100 0.052 0.000 1.194 137 Y CB 0.220 38.710 38.460 0.050 0.000 1.124 137 Y HN 0.224 nan 8.280 nan 0.000 0.543 138 N N -1.889 116.714 118.700 -0.163 0.000 3.229 138 N HA 0.212 4.952 4.740 -0.000 0.000 0.315 138 N C -0.543 174.901 175.510 -0.110 0.000 1.520 138 N CA -0.065 52.829 53.050 -0.260 0.000 0.769 138 N CB 1.201 39.571 38.487 -0.195 0.000 1.766 138 N HN -0.069 nan 8.380 nan 0.000 0.618 139 S N -1.156 114.476 115.700 -0.113 0.000 2.618 139 S HA 0.180 4.650 4.470 -0.000 0.000 0.242 139 S C -0.764 173.747 174.600 -0.147 0.000 0.972 139 S CA -0.558 57.581 58.200 -0.102 0.000 1.004 139 S CB -0.676 62.470 63.200 -0.090 0.000 0.778 139 S HN 0.409 nan 8.310 nan 0.000 0.459 140 D N 2.882 123.170 120.400 -0.187 0.000 2.345 140 D HA 0.272 4.912 4.640 -0.000 0.000 0.247 140 D C -0.518 175.464 176.300 -0.529 0.000 1.108 140 D CA 0.389 54.126 54.000 -0.439 0.000 0.894 140 D CB 0.735 41.267 40.800 -0.447 0.000 1.203 140 D HN 0.327 nan 8.370 nan 0.000 0.430 141 D N 2.647 122.613 120.400 -0.722 0.000 2.386 141 D HA 0.146 4.786 4.640 -0.000 0.000 0.247 141 D C -1.333 174.695 176.300 -0.453 0.000 1.336 141 D CA -0.438 53.296 54.000 -0.443 0.000 0.976 141 D CB 0.230 40.901 40.800 -0.216 0.000 1.257 141 D HN 0.017 nan 8.370 nan 0.000 0.570 142 F N 1.076 121.039 119.950 0.022 0.000 2.492 142 F HA 0.422 4.949 4.527 -0.000 0.000 0.327 142 F C 0.706 176.533 175.800 0.044 0.000 1.079 142 F CA -0.700 57.307 58.000 0.012 0.000 0.967 142 F CB 1.715 40.747 39.000 0.053 0.000 1.169 142 F HN 0.074 nan 8.300 nan 0.000 0.472 143 Q N 2.106 121.995 119.800 0.148 0.000 2.331 143 Q HA 0.440 4.780 4.340 -0.000 0.000 0.267 143 Q C -1.671 174.259 176.000 -0.117 0.000 1.006 143 Q CA -0.666 55.185 55.803 0.081 0.000 0.818 143 Q CB 2.362 31.110 28.738 0.016 0.000 1.276 143 Q HN 0.433 nan 8.270 nan 0.000 0.450 144 F N 1.479 121.337 119.950 -0.153 0.000 2.385 144 F HA 0.272 4.799 4.527 -0.000 0.000 0.360 144 F C 0.055 175.518 175.800 -0.562 0.000 1.122 144 F CA -0.794 56.979 58.000 -0.379 0.000 1.090 144 F CB 1.263 40.091 39.000 -0.288 0.000 1.150 144 F HN 0.177 nan 8.300 nan 0.000 0.472 145 V N 4.097 123.695 119.914 -0.527 0.000 2.318 145 V HA 0.155 4.275 4.120 -0.000 0.000 0.271 145 V C -0.845 174.917 176.094 -0.553 0.000 1.030 145 V CA -0.901 61.158 62.300 -0.402 0.000 0.844 145 V CB -0.002 31.688 31.823 -0.221 0.000 1.015 145 V HN 0.606 nan 8.190 nan 0.000 0.460 146 W N 4.260 125.600 121.300 0.067 0.000 2.361 146 W HA 0.489 5.149 4.660 0.000 0.000 0.309 146 W C 0.373 176.920 176.519 0.047 0.000 1.122 146 W CA -0.644 56.743 57.345 0.069 0.000 1.208 146 W CB 0.538 30.082 29.460 0.139 0.000 1.246 146 W HN 0.391 nan 8.180 nan 0.000 0.490 147 N N 3.793 122.603 118.700 0.183 0.000 2.469 147 N HA 0.282 5.022 4.740 -0.000 0.000 0.253 147 N C -1.082 174.495 175.510 0.112 0.000 0.970 147 N CA -0.557 52.548 53.050 0.092 0.000 0.940 147 N CB 1.425 39.978 38.487 0.111 0.000 1.128 147 N HN 0.195 nan 8.380 nan 0.000 0.503 148 I N 3.312 123.898 120.570 0.026 0.000 2.337 148 I HA 0.161 4.331 4.170 -0.000 0.000 0.291 148 I C -0.387 175.674 176.117 -0.094 0.000 1.046 148 I CA -0.331 60.976 61.300 0.012 0.000 1.324 148 I CB -0.272 37.737 38.000 0.014 0.000 1.409 148 I HN 0.289 nan 8.210 nan 0.000 0.494 149 Y N 4.696 124.937 120.300 -0.098 0.000 2.341 149 Y HA 0.681 5.231 4.550 -0.000 0.000 0.337 149 Y C 0.502 176.428 175.900 0.044 0.000 1.014 149 Y CA -0.987 57.095 58.100 -0.030 0.000 1.111 149 Y CB 1.610 40.052 38.460 -0.030 0.000 1.194 149 Y HN 0.614 nan 8.280 nan 0.000 0.462 150 A N 2.980 125.897 122.820 0.160 0.000 2.366 150 A HA 0.250 4.570 4.320 -0.000 0.000 0.272 150 A C 0.685 178.374 177.584 0.175 0.000 1.135 150 A CA -0.506 51.608 52.037 0.128 0.000 0.804 150 A CB 0.243 19.282 19.000 0.064 0.000 1.064 150 A HN 0.896 nan 8.150 nan 0.000 0.499 151 N N 1.188 119.980 118.700 0.154 0.000 2.416 151 N HA -0.032 4.708 4.740 -0.000 0.000 0.177 151 N C 0.081 175.646 175.510 0.092 0.000 1.036 151 N CA 0.735 53.866 53.050 0.135 0.000 0.901 151 N CB 0.069 38.625 38.487 0.115 0.000 0.976 151 N HN 0.894 nan 8.380 nan 0.000 0.444 152 N N -0.511 118.238 118.700 0.081 0.000 2.697 152 N HA 0.161 4.901 4.740 -0.000 0.000 0.272 152 N C -1.389 174.161 175.510 0.067 0.000 1.381 152 N CA -0.521 52.568 53.050 0.066 0.000 0.797 152 N CB 1.187 39.707 38.487 0.055 0.000 1.523 152 N HN -0.269 nan 8.380 nan 0.000 0.518 153 D N 0.271 120.709 120.400 0.063 0.000 2.345 153 D HA 0.211 4.851 4.640 -0.000 0.000 0.247 153 D C -0.430 175.914 176.300 0.074 0.000 1.108 153 D CA 0.018 54.059 54.000 0.069 0.000 0.894 153 D CB 1.870 42.708 40.800 0.064 0.000 1.203 153 D HN 0.158 nan 8.370 nan 0.000 0.430 154 V N 3.480 123.449 119.914 0.093 0.000 2.293 154 V HA 0.112 4.232 4.120 -0.000 0.000 0.275 154 V C 0.280 176.457 176.094 0.137 0.000 1.021 154 V CA -0.658 61.711 62.300 0.115 0.000 0.815 154 V CB 1.608 33.511 31.823 0.133 0.000 1.025 154 V HN 0.238 nan 8.190 nan 0.000 0.448 155 V N 6.191 126.166 119.914 0.102 0.000 2.498 155 V HA 0.325 4.445 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 -0.208 62.142 62.300 0.083 0.000 0.967 155 V CB 1.967 33.825 31.823 0.059 0.000 0.988 155 V HN 0.561 nan 8.190 nan 0.000 0.473 156 V N 8.330 128.276 119.914 0.053 0.000 2.293 156 V HA 0.300 4.420 4.120 -0.000 0.000 0.275 156 V C -2.226 173.872 176.094 0.006 0.000 1.021 156 V CA -1.895 60.416 62.300 0.019 0.000 0.815 156 V CB 1.336 33.137 31.823 -0.036 0.000 1.025 156 V HN 0.792 nan 8.190 nan 0.000 0.448 157 P HA 0.001 nan 4.420 nan 0.000 0.264 157 P C 0.246 177.541 177.300 -0.008 0.000 1.179 157 P CA 0.440 63.541 63.100 0.003 0.000 0.763 157 P CB 0.320 32.019 31.700 -0.001 0.000 0.806 158 T N 2.133 116.686 114.554 -0.002 0.000 2.851 158 T HA 0.460 4.810 4.350 -0.000 0.000 0.298 158 T C 0.710 175.398 174.700 -0.019 0.000 0.977 158 T CA -0.306 61.793 62.100 -0.002 0.000 1.126 158 T CB -0.190 68.689 68.868 0.018 0.000 0.916 158 T HN 0.410 nan 8.240 nan 0.000 0.529 159 G N 2.754 111.537 108.800 -0.028 0.000 2.543 159 G HA2 0.589 4.549 3.960 -0.000 0.000 0.290 159 G HA3 0.589 4.549 3.960 -0.000 0.000 0.290 159 G C 0.408 175.263 174.900 -0.075 0.000 1.310 159 G CA -0.485 44.579 45.100 -0.060 0.000 1.025 159 G HN 1.043 nan 8.290 nan 0.000 0.502 160 G N -1.981 106.735 108.800 -0.140 0.000 2.537 160 G HA2 0.416 4.376 3.960 -0.000 0.000 0.273 160 G HA3 0.416 4.376 3.960 -0.000 0.000 0.273 160 G C 0.217 175.090 174.900 -0.046 0.000 1.189 160 G CA -0.305 44.690 45.100 -0.174 0.000 0.881 160 G HN 0.778 nan 8.290 nan 0.000 0.535 161 c N -0.404 118.250 118.600 0.089 0.000 2.553 161 c HA 0.442 5.012 4.570 -0.000 0.000 0.345 161 c C 0.429 174.330 174.090 -0.315 0.000 1.369 161 c CA -0.258 56.005 56.329 -0.112 0.000 2.447 161 c CB 1.019 43.474 42.510 -0.092 0.000 2.358 161 c HN 0.762 nan 8.230 nan 0.000 0.676 162 D N -0.304 119.737 120.400 -0.598 0.000 2.344 162 D HA 0.410 5.050 4.640 -0.000 0.000 0.239 162 D C -0.869 175.080 176.300 -0.584 0.000 1.064 162 D CA -0.233 53.366 54.000 -0.668 0.000 0.829 162 D CB 1.182 41.379 40.800 -1.005 0.000 1.129 162 D HN 0.234 nan 8.370 nan 0.000 0.506 163 V N 3.998 123.646 119.914 -0.445 0.000 2.258 163 V HA 0.226 4.346 4.120 -0.000 0.000 0.258 163 V C 0.197 176.181 176.094 -0.184 0.000 1.121 163 V CA -0.470 61.601 62.300 -0.381 0.000 0.942 163 V CB 0.281 31.805 31.823 -0.498 0.000 1.170 163 V HN 0.556 nan 8.190 nan 0.000 0.487 164 S N 3.763 119.405 115.700 -0.096 0.000 2.548 164 S HA 0.750 5.220 4.470 -0.000 0.000 0.277 164 S C 0.311 174.903 174.600 -0.012 0.000 1.315 164 S CA -0.079 58.117 58.200 -0.006 0.000 1.050 164 S CB 1.241 64.494 63.200 0.089 0.000 0.918 164 S HN 1.023 nan 8.310 nan 0.000 0.497 165 A N 3.437 126.251 122.820 -0.009 0.000 2.605 165 A HA 0.604 4.924 4.320 -0.000 0.000 0.294 165 A C -0.996 176.585 177.584 -0.005 0.000 1.062 165 A CA -1.038 50.995 52.037 -0.007 0.000 0.682 165 A CB 1.120 20.113 19.000 -0.012 0.000 1.278 165 A HN 0.748 nan 8.150 nan 0.000 0.410 166 R N 1.501 121.999 120.500 -0.004 0.000 2.234 166 R HA 0.315 4.655 4.340 -0.000 0.000 0.324 166 R C -0.520 175.776 176.300 -0.006 0.000 1.054 166 R CA -0.664 55.434 56.100 -0.003 0.000 0.912 166 R CB 0.695 30.994 30.300 -0.002 0.000 1.030 166 R HN 0.799 nan 8.270 nan 0.000 0.455 167 D N 1.406 121.803 120.400 -0.005 0.000 2.351 167 D HA -0.142 4.498 4.640 -0.000 0.000 0.232 167 D C 0.122 176.418 176.300 -0.006 0.000 1.275 167 D CA 0.178 54.174 54.000 -0.006 0.000 0.882 167 D CB 0.657 41.454 40.800 -0.005 0.000 1.221 167 D HN 0.251 nan 8.370 nan 0.000 0.485 168 V N 2.399 122.308 119.914 -0.007 0.000 3.319 168 V HA -0.231 3.889 4.120 -0.000 0.000 0.278 168 V C -0.191 175.900 176.094 -0.006 0.000 1.349 168 V CA 1.147 63.443 62.300 -0.008 0.000 1.385 168 V CB -0.710 31.112 31.823 -0.002 0.000 0.773 168 V HN 0.565 nan 8.190 nan 0.000 0.376 169 T N 7.395 121.942 114.554 -0.012 0.000 2.884 169 T HA 0.350 4.700 4.350 -0.000 0.000 0.298 169 T C 0.195 174.893 174.700 -0.003 0.000 0.998 169 T CA -0.116 61.978 62.100 -0.010 0.000 1.124 169 T CB 1.199 70.055 68.868 -0.020 0.000 0.931 169 T HN 0.781 nan 8.240 nan 0.000 0.531 170 V N 3.962 123.880 119.914 0.008 0.000 2.276 170 V HA 0.119 4.239 4.120 -0.000 0.000 0.249 170 V C 1.603 177.715 176.094 0.031 0.000 1.160 170 V CA -0.317 61.997 62.300 0.023 0.000 1.042 170 V CB -0.020 31.821 31.823 0.029 0.000 1.224 170 V HN 1.088 nan 8.190 nan 0.000 0.496 171 T N 4.212 118.778 114.554 0.021 0.000 3.400 171 T HA 0.011 4.361 4.350 -0.000 0.000 0.254 171 T C 1.609 176.393 174.700 0.139 0.000 1.153 171 T CA 0.616 62.725 62.100 0.015 0.000 1.012 171 T CB -0.638 68.160 68.868 -0.116 0.000 0.994 171 T HN 0.626 nan 8.240 nan 0.000 0.555 172 L N 2.001 123.297 121.223 0.121 0.000 2.034 172 L HA 0.003 4.343 4.340 -0.000 0.000 0.217 172 L C -1.359 175.616 176.870 0.175 0.000 1.077 172 L CA 1.116 56.041 54.840 0.142 0.000 0.769 172 L CB -1.346 40.766 42.059 0.088 0.000 0.890 172 L HN 0.247 nan 8.230 nan 0.000 0.435 173 P HA -0.156 nan 4.420 nan 0.000 0.207 173 P C -0.769 176.608 177.300 0.128 0.000 0.945 173 P CA 0.597 63.780 63.100 0.137 0.000 1.033 173 P CB -1.022 30.771 31.700 0.154 0.000 1.023 174 D N 2.192 122.623 120.400 0.050 0.000 3.146 174 D HA -0.228 4.412 4.640 -0.000 0.000 0.205 174 D C 1.389 177.587 176.300 -0.170 0.000 1.060 174 D CA 0.477 54.470 54.000 -0.012 0.000 0.765 174 D CB -0.092 40.706 40.800 -0.003 0.000 1.160 174 D HN 0.376 nan 8.370 nan 0.000 0.523 175 Y N 5.245 125.263 120.300 -0.469 0.000 2.477 175 Y HA -0.399 4.151 4.550 -0.000 0.000 0.220 175 Y C -1.082 174.304 175.900 -0.857 0.000 1.384 175 Y CA 2.881 60.437 58.100 -0.907 0.000 0.932 175 Y CB -1.938 36.252 38.460 -0.450 0.000 0.714 175 Y HN 0.533 nan 8.280 nan 0.000 0.552 176 P HA 0.005 nan 4.420 nan 0.000 0.217 176 P C 1.114 178.226 177.300 -0.314 0.000 1.150 176 P CA 1.666 64.308 63.100 -0.764 0.000 0.832 176 P CB -0.644 30.796 31.700 -0.434 0.000 0.787 177 G N 0.480 109.189 108.800 -0.152 0.000 2.855 177 G HA2 0.211 4.171 3.960 -0.000 0.000 0.248 177 G HA3 0.211 4.171 3.960 -0.000 0.000 0.248 177 G C -0.302 174.705 174.900 0.178 0.000 1.243 177 G CA 0.552 45.670 45.100 0.031 0.000 0.881 177 G HN 0.487 nan 8.290 nan 0.000 0.598 178 S N -1.411 114.359 115.700 0.117 0.000 2.616 178 S HA 0.469 4.939 4.470 -0.000 0.000 0.276 178 S C -0.614 174.015 174.600 0.048 0.000 1.159 178 S CA -0.241 58.014 58.200 0.093 0.000 1.000 178 S CB 1.007 64.246 63.200 0.065 0.000 1.117 178 S HN 1.719 nan 8.310 nan 0.000 0.464 179 V N 0.174 120.106 119.914 0.030 0.000 2.973 179 V HA 0.910 5.030 4.120 -0.000 0.000 0.314 179 V C -2.655 173.442 176.094 0.005 0.000 1.066 179 V CA -2.462 59.848 62.300 0.017 0.000 1.021 179 V CB 1.127 32.958 31.823 0.014 0.000 1.076 179 V HN 0.792 nan 8.190 nan 0.000 0.462 180 P HA 0.557 nan 4.420 nan 0.000 0.292 180 P C -1.000 176.298 177.300 -0.002 0.000 1.283 180 P CA -0.488 62.614 63.100 0.003 0.000 0.835 180 P CB 1.674 33.377 31.700 0.006 0.000 1.017 181 I N 4.412 124.978 120.570 -0.006 0.000 2.328 181 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 181 I C -2.222 173.889 176.117 -0.010 0.000 1.012 181 I CA -2.600 58.693 61.300 -0.011 0.000 1.195 181 I CB 1.506 39.495 38.000 -0.019 0.000 1.350 181 I HN 0.057 nan 8.210 nan 0.000 0.464 182 P HA 0.295 nan 4.420 nan 0.000 0.271 182 P C -0.947 176.348 177.300 -0.007 0.000 1.233 182 P CA 0.019 63.116 63.100 -0.005 0.000 0.764 182 P CB 0.511 32.210 31.700 -0.002 0.000 0.825 183 L N 3.241 124.459 121.223 -0.009 0.000 2.795 183 L HA 0.388 4.728 4.340 -0.000 0.000 0.260 183 L C -0.832 176.034 176.870 -0.007 0.000 0.935 183 L CA -0.071 54.764 54.840 -0.008 0.000 0.985 183 L CB 1.609 43.659 42.059 -0.016 0.000 1.433 183 L HN 0.402 nan 8.230 nan 0.000 0.447 184 T N 0.885 115.440 114.554 0.002 0.000 2.901 184 T HA 0.838 5.188 4.350 -0.000 0.000 0.293 184 T C -0.607 174.084 174.700 -0.015 0.000 1.084 184 T CA -0.759 61.347 62.100 0.011 0.000 1.008 184 T CB 2.158 71.047 68.868 0.036 0.000 1.170 184 T HN 0.459 nan 8.240 nan 0.000 0.509 185 V N -0.357 119.550 119.914 -0.011 0.000 2.638 185 V HA 0.833 4.953 4.120 -0.000 0.000 0.306 185 V C -1.478 174.617 176.094 0.002 0.000 1.052 185 V CA -1.423 60.812 62.300 -0.107 0.000 0.885 185 V CB 0.926 32.658 31.823 -0.152 0.000 0.999 185 V HN 1.148 nan 8.190 nan 0.000 0.424 186 Y N 1.597 121.851 120.300 -0.078 0.000 2.338 186 Y HA 0.869 5.419 4.550 -0.000 0.000 0.333 186 Y C -0.521 175.355 175.900 -0.040 0.000 0.968 186 Y CA -1.418 56.654 58.100 -0.047 0.000 1.123 186 Y CB 1.096 39.531 38.460 -0.041 0.000 1.165 186 Y HN 0.694 nan 8.280 nan 0.000 0.452 187 c N 3.473 122.122 118.600 0.082 0.000 2.319 187 c HA 0.678 5.248 4.570 -0.000 0.000 0.335 187 c C 1.754 175.914 174.090 0.116 0.000 1.274 187 c CA 0.106 56.459 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 1.132 nan 8.230 nan 0.000 0.524 188 A N 2.597 125.477 122.820 0.099 0.000 1.972 188 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 188 A C 0.861 178.478 177.584 0.056 0.000 1.169 188 A CA 1.628 53.721 52.037 0.094 0.000 0.635 188 A CB -0.042 18.994 19.000 0.061 0.000 0.810 188 A HN 0.794 nan 8.150 nan 0.000 0.446 189 K N 0.352 120.780 120.400 0.047 0.000 2.463 189 K HA 0.310 4.630 4.320 -0.000 0.000 0.255 189 K C -0.629 175.998 176.600 0.044 0.000 0.942 189 K CA -0.282 56.028 56.287 0.038 0.000 0.814 189 K CB 1.593 34.110 32.500 0.029 0.000 1.122 189 K HN 0.163 nan 8.250 nan 0.000 0.425 190 S N 3.342 119.067 115.700 0.040 0.000 2.593 190 S HA -0.071 4.399 4.470 -0.000 0.000 0.300 190 S C -0.229 174.395 174.600 0.041 0.000 1.267 190 S CA 0.653 58.877 58.200 0.039 0.000 1.065 190 S CB 0.051 63.270 63.200 0.032 0.000 0.807 190 S HN 0.555 nan 8.310 nan 0.000 0.499 191 Q N 3.168 122.992 119.800 0.040 0.000 2.578 191 Q HA 0.431 4.771 4.340 -0.000 0.000 0.284 191 Q C -1.720 174.294 176.000 0.024 0.000 0.960 191 Q CA -1.223 54.605 55.803 0.043 0.000 0.809 191 Q CB 0.535 29.315 28.738 0.071 0.000 1.462 191 Q HN 0.533 nan 8.270 nan 0.000 0.392 192 N N 1.257 119.970 118.700 0.021 0.000 2.458 192 N HA 0.377 5.117 4.740 -0.000 0.000 0.270 192 N C -0.882 174.609 175.510 -0.032 0.000 1.102 192 N CA 0.037 53.091 53.050 0.007 0.000 0.967 192 N CB 0.797 39.294 38.487 0.016 0.000 1.078 192 N HN 0.459 nan 8.380 nan 0.000 0.471 193 L N 0.600 121.802 121.223 -0.035 0.000 2.334 193 L HA 0.746 5.086 4.340 -0.000 0.000 0.270 193 L C 0.800 177.667 176.870 -0.005 0.000 1.018 193 L CA -0.893 53.902 54.840 -0.075 0.000 0.811 193 L CB 1.901 43.945 42.059 -0.025 0.000 1.271 193 L HN 0.506 nan 8.230 nan 0.000 0.443 194 G N 0.807 109.600 108.800 -0.012 0.000 2.753 194 G HA2 0.549 4.509 3.960 -0.000 0.000 0.295 194 G HA3 0.549 4.509 3.960 -0.000 0.000 0.295 194 G C -2.051 172.844 174.900 -0.007 0.000 1.437 194 G CA -0.260 44.851 45.100 0.018 0.000 1.094 194 G HN 0.469 nan 8.290 nan 0.000 0.540 195 Y N 0.717 120.875 120.300 -0.236 0.000 2.581 195 Y HA 0.878 5.428 4.550 -0.000 0.000 0.345 195 Y C -1.386 174.397 175.900 -0.194 0.000 1.036 195 Y CA -2.568 55.279 58.100 -0.422 0.000 1.042 195 Y CB 1.737 39.666 38.460 -0.886 0.000 1.289 195 Y HN 0.972 nan 8.280 nan 0.000 0.471 196 Y N 0.874 120.985 120.300 -0.315 0.000 2.544 196 Y HA 0.772 5.322 4.550 -0.000 0.000 0.342 196 Y C -2.110 173.742 175.900 -0.081 0.000 1.062 196 Y CA -2.379 55.553 58.100 -0.279 0.000 1.023 196 Y CB 1.021 39.377 38.460 -0.174 0.000 1.308 196 Y HN 0.761 nan 8.280 nan 0.000 0.457 197 L N 3.595 124.954 121.223 0.226 0.000 2.357 197 L HA 0.815 5.155 4.340 -0.000 0.000 0.273 197 L C -0.068 177.017 176.870 0.360 0.000 1.080 197 L CA -0.778 54.192 54.840 0.216 0.000 0.803 197 L CB 1.760 43.945 42.059 0.210 0.000 1.174 197 L HN 0.892 nan 8.230 nan 0.000 0.443 198 S N 0.349 116.207 115.700 0.264 0.000 2.549 198 S HA 0.987 5.457 4.470 -0.000 0.000 0.280 198 S C -0.476 174.274 174.600 0.250 0.000 1.109 198 S CA -0.395 57.981 58.200 0.295 0.000 0.905 198 S CB 2.319 65.680 63.200 0.270 0.000 1.081 198 S HN 1.100 nan 8.310 nan 0.000 0.477 199 G N 0.667 109.686 108.800 0.365 0.000 2.328 199 G HA2 0.443 4.403 3.960 -0.000 0.000 0.299 199 G HA3 0.443 4.403 3.960 -0.000 0.000 0.299 199 G C -1.014 174.105 174.900 0.365 0.000 1.435 199 G CA -0.687 44.617 45.100 0.341 0.000 0.865 199 G HN 0.841 nan 8.290 nan 0.000 0.601 200 T N 1.031 115.745 114.554 0.268 0.000 2.919 200 T HA 0.558 4.908 4.350 -0.000 0.000 0.302 200 T C 0.380 175.153 174.700 0.121 0.000 1.031 200 T CA 0.378 62.571 62.100 0.155 0.000 1.127 200 T CB 1.361 70.294 68.868 0.108 0.000 0.952 200 T HN 0.572 nan 8.240 nan 0.000 0.540 201 T N 0.716 115.259 114.554 -0.018 0.000 2.940 201 T HA 0.623 4.973 4.350 -0.000 0.000 0.288 201 T C 0.557 175.210 174.700 -0.079 0.000 1.045 201 T CA -0.372 61.637 62.100 -0.151 0.000 1.018 201 T CB 1.444 70.161 68.868 -0.252 0.000 1.151 201 T HN 0.621 nan 8.240 nan 0.000 0.529 202 A N 1.319 124.082 122.820 -0.095 0.000 2.628 202 A HA 0.381 4.701 4.320 -0.000 0.000 0.267 202 A C -0.059 177.494 177.584 -0.051 0.000 1.159 202 A CA -0.348 51.661 52.037 -0.048 0.000 0.972 202 A CB 0.206 19.195 19.000 -0.018 0.000 1.211 202 A HN 0.778 nan 8.150 nan 0.000 0.576 203 D N -2.215 118.139 120.400 -0.077 0.000 2.552 203 D HA 0.533 5.173 4.640 -0.000 0.000 0.239 203 D C 0.781 177.043 176.300 -0.064 0.000 1.139 203 D CA 0.098 54.062 54.000 -0.061 0.000 0.914 203 D CB 1.443 42.207 40.800 -0.061 0.000 1.461 203 D HN -0.052 nan 8.370 nan 0.000 0.462 204 A N 0.658 123.449 122.820 -0.047 0.000 1.933 204 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 204 A C 1.907 179.458 177.584 -0.055 0.000 1.175 204 A CA 1.830 53.840 52.037 -0.045 0.000 0.628 204 A CB -1.129 17.851 19.000 -0.033 0.000 0.814 204 A HN 0.695 nan 8.150 nan 0.000 0.444 205 G N -1.264 107.502 108.800 -0.058 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 0.544 175.389 174.900 -0.092 0.000 1.162 205 G CA 0.532 45.594 45.100 -0.063 0.000 0.796 205 G HN 0.749 nan 8.290 nan 0.000 0.527 206 N N -0.544 118.085 118.700 -0.117 0.000 2.693 206 N HA -0.284 4.456 4.740 -0.000 0.000 0.249 206 N C 1.330 176.679 175.510 -0.269 0.000 1.119 206 N CA 0.570 53.514 53.050 -0.176 0.000 0.717 206 N CB -0.728 37.677 38.487 -0.136 0.000 1.071 206 N HN 0.496 nan 8.380 nan 0.000 0.555 207 S N -1.217 114.337 115.700 -0.243 0.000 2.578 207 S HA 0.306 4.776 4.470 -0.000 0.000 0.228 207 S C 0.380 174.800 174.600 -0.301 0.000 1.022 207 S CA -0.422 57.618 58.200 -0.265 0.000 0.967 207 S CB 0.450 63.586 63.200 -0.106 0.000 0.914 207 S HN 0.301 nan 8.310 nan 0.000 0.515 208 I N 2.665 123.071 120.570 -0.274 0.000 2.328 208 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 208 I C -1.015 174.982 176.117 -0.201 0.000 1.012 208 I CA -0.808 60.406 61.300 -0.142 0.000 1.195 208 I CB 0.582 38.557 38.000 -0.041 0.000 1.350 208 I HN 0.037 nan 8.210 nan 0.000 0.464 209 F N 4.123 124.081 119.950 0.013 0.000 2.467 209 F HA 0.169 4.696 4.527 -0.000 0.000 0.362 209 F C 1.434 177.244 175.800 0.016 0.000 1.090 209 F CA -0.083 57.924 58.000 0.013 0.000 1.202 209 F CB 0.520 39.525 39.000 0.008 0.000 1.113 209 F HN 0.401 nan 8.300 nan 0.000 0.541 210 T N 2.612 117.269 114.554 0.172 0.000 2.856 210 T HA -0.147 4.203 4.350 -0.000 0.000 0.329 210 T C 0.239 175.005 174.700 0.110 0.000 1.094 210 T CA -0.118 62.048 62.100 0.110 0.000 1.112 210 T CB 0.056 68.973 68.868 0.083 0.000 1.009 210 T HN 0.600 nan 8.240 nan 0.000 0.550 211 N N 0.708 119.457 118.700 0.081 0.000 2.408 211 N HA 0.176 4.916 4.740 -0.000 0.000 0.257 211 N C -0.936 174.610 175.510 0.059 0.000 1.064 211 N CA -0.321 52.773 53.050 0.073 0.000 0.952 211 N CB 0.474 39.002 38.487 0.067 0.000 1.093 211 N HN 0.407 nan 8.380 nan 0.000 0.490 212 T N 2.352 116.940 114.554 0.057 0.000 2.770 212 T HA 0.643 4.993 4.350 -0.000 0.000 0.297 212 T C -0.624 174.106 174.700 0.050 0.000 0.997 212 T CA -0.396 61.734 62.100 0.049 0.000 0.949 212 T CB 1.076 69.971 68.868 0.044 0.000 0.941 212 T HN 0.640 nan 8.240 nan 0.000 0.457 213 A N 1.994 124.845 122.820 0.051 0.000 2.610 213 A HA 0.775 5.095 4.320 -0.000 0.000 0.291 213 A C 0.760 178.387 177.584 0.071 0.000 1.086 213 A CA -0.532 51.543 52.037 0.062 0.000 0.677 213 A CB 1.175 20.215 19.000 0.065 0.000 1.278 213 A HN 0.549 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 0.280 4.750 4.470 -0.000 0.000 0.230 214 S C -0.047 174.676 174.600 0.204 0.000 1.066 214 S CA 0.375 58.646 58.200 0.118 0.000 0.940 214 S CB -0.185 63.073 63.200 0.097 0.000 0.818 214 S HN 0.834 nan 8.310 nan 0.000 0.518 215 F N 3.215 123.174 119.950 0.016 0.000 2.334 215 F HA 0.562 5.089 4.527 -0.000 0.000 0.367 215 F C 0.318 176.126 175.800 0.014 0.000 1.115 215 F CA -0.903 57.106 58.000 0.014 0.000 1.116 215 F CB 0.472 39.480 39.000 0.014 0.000 1.230 215 F HN 0.111 nan 8.300 nan 0.000 0.484 216 S N 6.904 122.426 115.700 -0.296 0.000 3.368 216 S HA -0.117 4.353 4.470 -0.000 0.000 0.470 216 S C -2.580 171.904 174.600 -0.193 0.000 0.774 216 S CA -0.363 57.614 58.200 -0.372 0.000 1.368 216 S CB -0.773 61.998 63.200 -0.715 0.000 0.978 216 S HN 0.561 nan 8.310 nan 0.000 0.717 217 P HA 0.242 nan 4.420 nan 0.000 0.263 217 P C 0.254 177.516 177.300 -0.064 0.000 1.345 217 P CA 0.352 63.425 63.100 -0.046 0.000 1.119 217 P CB -0.033 31.658 31.700 -0.016 0.000 1.363 218 A N 4.069 126.846 122.820 -0.072 0.000 3.132 218 A HA -0.117 4.203 4.320 -0.000 0.000 0.288 218 A C 0.911 178.451 177.584 -0.072 0.000 1.959 218 A CA 0.159 52.142 52.037 -0.089 0.000 1.374 218 A CB -1.049 17.901 19.000 -0.083 0.000 0.918 218 A HN 0.608 nan 8.150 nan 0.000 0.594 219 Q N 0.658 120.417 119.800 -0.068 0.000 2.349 219 Q HA 0.317 4.657 4.340 -0.000 0.000 0.287 219 Q C 1.230 177.189 176.000 -0.069 0.000 1.044 219 Q CA 1.294 57.066 55.803 -0.051 0.000 0.918 219 Q CB 0.213 28.925 28.738 -0.045 0.000 1.242 219 Q HN 1.298 nan 8.270 nan 0.000 0.405 220 G N 1.908 110.682 108.800 -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 -0.246 174.646 174.900 -0.014 0.000 1.012 220 G CA -0.036 45.035 45.100 -0.048 0.000 0.651 220 G HN 0.608 nan 8.290 nan 0.000 0.494 221 V N 0.492 120.410 119.914 0.006 0.000 3.406 221 V HA 0.996 5.116 4.120 -0.000 0.000 0.305 221 V C 0.934 177.113 176.094 0.141 0.000 1.136 221 V CA 0.122 62.493 62.300 0.120 0.000 1.011 221 V CB 1.268 33.212 31.823 0.203 0.000 1.221 221 V HN 1.549 nan 8.190 nan 0.000 0.454 222 G N -1.126 107.795 108.800 0.200 0.000 2.523 222 G HA2 0.536 4.496 3.960 -0.000 0.000 0.291 222 G HA3 0.536 4.496 3.960 -0.000 0.000 0.291 222 G C -2.002 172.979 174.900 0.135 0.000 1.450 222 G CA -0.490 44.698 45.100 0.147 0.000 0.790 222 G HN 0.534 nan 8.290 nan 0.000 0.496 223 V N 0.564 120.544 119.914 0.111 0.000 2.394 223 V HA 0.637 4.757 4.120 -0.000 0.000 0.282 223 V C 0.117 176.315 176.094 0.174 0.000 1.031 223 V CA -0.480 61.851 62.300 0.053 0.000 0.881 223 V CB 1.261 33.079 31.823 -0.008 0.000 0.982 223 V HN 0.841 nan 8.190 nan 0.000 0.451 224 Q N 4.435 124.303 119.800 0.114 0.000 2.340 224 Q HA 0.661 5.001 4.340 -0.000 0.000 0.268 224 Q C -1.699 174.371 176.000 0.117 0.000 1.031 224 Q CA -0.685 55.209 55.803 0.151 0.000 0.804 224 Q CB 1.922 30.712 28.738 0.086 0.000 1.286 224 Q HN 0.737 nan 8.270 nan 0.000 0.448 225 L N 2.482 123.802 121.223 0.162 0.000 2.309 225 L HA 0.613 4.953 4.340 -0.000 0.000 0.282 225 L C 0.001 176.925 176.870 0.091 0.000 1.036 225 L CA -0.710 54.191 54.840 0.102 0.000 0.806 225 L CB 1.817 43.934 42.059 0.098 0.000 1.220 225 L HN 0.641 nan 8.230 nan 0.000 0.429 226 T N 2.354 116.946 114.554 0.064 0.000 2.876 226 T HA 0.539 4.889 4.350 -0.000 0.000 0.289 226 T C -0.799 173.934 174.700 0.056 0.000 1.014 226 T CA -0.831 61.303 62.100 0.056 0.000 0.986 226 T CB 1.188 70.081 68.868 0.041 0.000 1.021 226 T HN 0.754 nan 8.240 nan 0.000 0.458 227 R N 3.248 123.784 120.500 0.060 0.000 2.310 227 R HA 0.467 4.807 4.340 -0.000 0.000 0.316 227 R C -0.417 175.910 176.300 0.045 0.000 1.004 227 R CA -0.775 55.362 56.100 0.063 0.000 0.900 227 R CB -0.032 30.327 30.300 0.099 0.000 1.152 227 R HN 0.692 nan 8.270 nan 0.000 0.513 228 N N 2.247 120.968 118.700 0.034 0.000 2.727 228 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 228 N C 0.721 176.245 175.510 0.023 0.000 1.040 228 N CA 1.485 54.550 53.050 0.026 0.000 0.712 228 N CB -0.844 37.658 38.487 0.026 0.000 0.912 228 N HN 1.168 nan 8.380 nan 0.000 0.545 229 G N -1.708 107.106 108.800 0.023 0.000 2.212 229 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.266 229 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.266 229 G C 0.256 175.169 174.900 0.020 0.000 0.978 229 G CA 0.964 46.076 45.100 0.020 0.000 0.632 229 G HN 0.513 nan 8.290 nan 0.000 0.537 230 T N 1.688 116.257 114.554 0.024 0.000 2.799 230 T HA 0.598 4.948 4.350 -0.000 0.000 0.286 230 T C 0.878 175.594 174.700 0.027 0.000 0.973 230 T CA -0.367 61.746 62.100 0.022 0.000 1.035 230 T CB 1.414 70.294 68.868 0.021 0.000 0.932 230 T HN 0.315 nan 8.240 nan 0.000 0.469 231 I N 3.393 123.975 120.570 0.021 0.000 2.696 231 I HA 0.239 4.409 4.170 -0.000 0.000 0.284 231 I C 0.205 176.337 176.117 0.024 0.000 1.129 231 I CA -0.150 61.166 61.300 0.026 0.000 1.410 231 I CB 0.632 38.641 38.000 0.014 0.000 1.399 231 I HN 0.483 nan 8.210 nan 0.000 0.579 232 I N 7.525 128.123 120.570 0.046 0.000 2.460 232 I HA 0.265 4.435 4.170 -0.000 0.000 0.277 232 I C -2.137 174.016 176.117 0.059 0.000 1.057 232 I CA -1.802 59.525 61.300 0.045 0.000 1.179 232 I CB 0.757 38.805 38.000 0.080 0.000 1.329 232 I HN 0.294 nan 8.210 nan 0.000 0.478 233 P HA 0.174 nan 4.420 nan 0.000 0.274 233 P C -0.156 177.153 177.300 0.015 0.000 1.246 233 P CA -0.343 62.738 63.100 -0.031 0.000 0.795 233 P CB 0.932 32.596 31.700 -0.061 0.000 1.006 234 A N 1.381 124.193 122.820 -0.015 0.000 2.483 234 A HA 0.100 4.420 4.320 -0.000 0.000 0.238 234 A C 0.445 178.031 177.584 0.005 0.000 1.070 234 A CA 0.042 52.137 52.037 0.097 0.000 0.770 234 A CB -1.448 17.580 19.000 0.047 0.000 1.008 234 A HN 0.726 nan 8.150 nan 0.000 0.497 235 N N -0.308 118.394 118.700 0.004 0.000 2.714 235 N HA -0.218 4.522 4.740 -0.000 0.000 0.253 235 N C -0.675 174.713 175.510 -0.203 0.000 1.024 235 N CA 1.187 54.090 53.050 -0.245 0.000 0.726 235 N CB -1.186 37.148 38.487 -0.256 0.000 0.908 235 N HN 0.773 nan 8.380 nan 0.000 0.542 236 N N 0.018 118.649 118.700 -0.114 0.000 2.707 236 N HA 0.162 4.902 4.740 -0.000 0.000 0.249 236 N C -1.259 174.181 175.510 -0.116 0.000 1.299 236 N CA -0.392 52.593 53.050 -0.109 0.000 0.769 236 N CB 0.841 39.279 38.487 -0.083 0.000 1.236 236 N HN 0.151 nan 8.380 nan 0.000 0.524 237 T N 0.950 115.448 114.554 -0.092 0.000 2.849 237 T HA 0.015 4.365 4.350 -0.000 0.000 0.289 237 T C 0.183 174.773 174.700 -0.184 0.000 1.010 237 T CA 0.172 62.219 62.100 -0.089 0.000 1.161 237 T CB 0.356 69.221 68.868 -0.006 0.000 0.989 237 T HN 0.118 nan 8.240 nan 0.000 0.523 238 V N 4.221 123.917 119.914 -0.362 0.000 2.357 238 V HA 0.214 4.334 4.120 -0.000 0.000 0.284 238 V C 0.414 176.443 176.094 -0.109 0.000 1.018 238 V CA -0.766 61.362 62.300 -0.287 0.000 0.841 238 V CB 1.638 33.174 31.823 -0.477 0.000 0.991 238 V HN 0.993 nan 8.190 nan 0.000 0.437 239 S N 5.631 121.314 115.700 -0.028 0.000 2.498 239 S HA 0.246 4.716 4.470 -0.000 0.000 0.281 239 S C 0.872 175.512 174.600 0.066 0.000 1.265 239 S CA -0.288 57.924 58.200 0.020 0.000 1.071 239 S CB 0.530 63.737 63.200 0.011 0.000 0.894 239 S HN 0.647 nan 8.310 nan 0.000 0.491 240 L N 3.180 124.460 121.223 0.095 0.000 2.592 240 L HA 0.198 4.538 4.340 -0.000 0.000 0.227 240 L C 1.519 178.424 176.870 0.059 0.000 1.127 240 L CA 0.377 55.278 54.840 0.102 0.000 0.884 240 L CB -0.849 41.282 42.059 0.120 0.000 1.065 240 L HN 1.062 nan 8.230 nan 0.000 0.457 241 G N 0.715 109.541 108.800 0.043 0.000 2.588 241 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.273 241 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.273 241 G C -0.089 174.827 174.900 0.027 0.000 1.211 241 G CA -0.048 45.071 45.100 0.032 0.000 0.958 241 G HN 0.608 nan 8.290 nan 0.000 0.543 242 A N -1.031 121.805 122.820 0.027 0.000 2.402 242 A HA 0.747 5.067 4.320 -0.000 0.000 0.291 242 A C -0.421 177.179 177.584 0.027 0.000 1.051 242 A CA 0.298 52.349 52.037 0.024 0.000 0.716 242 A CB 1.899 20.913 19.000 0.024 0.000 1.223 242 A HN 1.740 nan 8.150 nan 0.000 0.425 243 V N 2.382 122.310 119.914 0.024 0.000 2.567 243 V HA 0.725 4.845 4.120 -0.000 0.000 0.289 243 V C 1.022 177.138 176.094 0.038 0.000 1.049 243 V CA 0.692 63.010 62.300 0.030 0.000 0.969 243 V CB 1.252 33.087 31.823 0.020 0.000 0.995 243 V HN 1.178 nan 8.190 nan 0.000 0.471 244 G N 1.730 110.559 108.800 0.048 0.000 3.302 244 G HA2 0.343 4.303 3.960 -0.000 0.000 0.170 244 G HA3 0.343 4.303 3.960 -0.000 0.000 0.170 244 G C 1.011 175.959 174.900 0.079 0.000 1.119 244 G CA 0.528 45.661 45.100 0.054 0.000 0.826 244 G HN 0.680 nan 8.290 nan 0.000 0.646 245 T N -1.515 113.072 114.554 0.056 0.000 3.035 245 T HA 0.107 4.457 4.350 -0.000 0.000 0.268 245 T C 0.873 175.586 174.700 0.021 0.000 1.109 245 T CA 1.185 63.312 62.100 0.045 0.000 1.119 245 T CB -0.119 68.754 68.868 0.009 0.000 0.900 245 T HN 0.180 nan 8.240 nan 0.000 0.503 246 S N 2.141 117.859 115.700 0.030 0.000 2.423 246 S HA 0.699 5.169 4.470 -0.000 0.000 0.317 246 S C 0.255 174.883 174.600 0.047 0.000 1.065 246 S CA -0.844 57.365 58.200 0.016 0.000 1.111 246 S CB 0.792 63.997 63.200 0.008 0.000 0.968 246 S HN 0.731 nan 8.310 nan 0.000 0.474 247 A N 3.810 126.668 122.820 0.064 0.000 2.573 247 A HA 0.241 4.561 4.320 -0.000 0.000 0.250 247 A C 0.329 177.944 177.584 0.052 0.000 1.049 247 A CA -0.082 52.014 52.037 0.099 0.000 0.767 247 A CB -0.260 18.812 19.000 0.121 0.000 0.965 247 A HN 0.628 nan 8.150 nan 0.000 0.514 248 V N 3.406 123.348 119.914 0.046 0.000 2.546 248 V HA 0.352 4.472 4.120 -0.000 0.000 0.284 248 V C 0.945 177.051 176.094 0.019 0.000 1.050 248 V CA -0.151 62.167 62.300 0.029 0.000 0.981 248 V CB 1.516 33.356 31.823 0.030 0.000 0.990 248 V HN 0.943 nan 8.190 nan 0.000 0.474 249 S N 3.436 119.142 115.700 0.011 0.000 2.525 249 S HA 0.443 4.913 4.470 -0.000 0.000 0.278 249 S C 0.920 175.511 174.600 -0.015 0.000 1.234 249 S CA -0.753 57.446 58.200 -0.001 0.000 1.058 249 S CB 0.724 63.925 63.200 0.002 0.000 0.983 249 S HN 0.590 nan 8.310 nan 0.000 0.495 250 L N 3.967 125.160 121.223 -0.051 0.000 2.376 250 L HA 0.188 4.528 4.340 -0.000 0.000 0.219 250 L C 1.648 178.505 176.870 -0.021 0.000 1.133 250 L CA 0.442 55.226 54.840 -0.094 0.000 0.816 250 L CB -1.145 40.752 42.059 -0.270 0.000 0.933 250 L HN 1.004 nan 8.230 nan 0.000 0.449 251 G N 1.624 110.418 108.800 -0.010 0.000 2.351 251 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.297 251 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.297 251 G C -0.234 174.676 174.900 0.017 0.000 1.054 251 G CA -0.110 44.996 45.100 0.009 0.000 1.123 251 G HN 0.236 nan 8.290 nan 0.000 0.512 252 L N -0.035 121.192 121.223 0.007 0.000 2.334 252 L HA 0.816 5.156 4.340 -0.000 0.000 0.275 252 L C 0.429 177.305 176.870 0.010 0.000 1.036 252 L CA -0.820 54.030 54.840 0.016 0.000 0.807 252 L CB 2.135 44.198 42.059 0.007 0.000 1.231 252 L HN 0.176 nan 8.230 nan 0.000 0.438 253 T N 1.113 115.677 114.554 0.016 0.000 2.879 253 T HA 0.549 4.899 4.350 -0.000 0.000 0.290 253 T C -0.335 174.365 174.700 0.001 0.000 0.993 253 T CA -0.544 61.560 62.100 0.008 0.000 0.975 253 T CB 1.811 70.687 68.868 0.014 0.000 0.981 253 T HN 0.662 nan 8.240 nan 0.000 0.439 254 A N 4.086 126.893 122.820 -0.023 0.000 2.354 254 A HA 0.566 4.886 4.320 -0.000 0.000 0.281 254 A C 0.146 177.688 177.584 -0.070 0.000 1.174 254 A CA -0.467 51.535 52.037 -0.058 0.000 0.828 254 A CB -0.090 18.853 19.000 -0.096 0.000 1.099 254 A HN 0.886 nan 8.150 nan 0.000 0.516 255 N N 1.142 119.808 118.700 -0.056 0.000 2.272 255 N HA 0.432 5.172 4.740 -0.000 0.000 0.305 255 N C -1.665 173.826 175.510 -0.032 0.000 1.103 255 N CA -0.480 52.560 53.050 -0.016 0.000 0.791 255 N CB 1.492 40.000 38.487 0.035 0.000 1.356 255 N HN 0.626 nan 8.380 nan 0.000 0.486 256 Y N 0.998 121.316 120.300 0.030 0.000 2.304 256 Y HA 0.472 5.022 4.550 -0.000 0.000 0.328 256 Y C 0.480 176.421 175.900 0.069 0.000 1.123 256 Y CA -0.242 57.903 58.100 0.075 0.000 1.218 256 Y CB 1.140 39.645 38.460 0.074 0.000 1.207 256 Y HN 0.496 nan 8.280 nan 0.000 0.495 257 A N 3.966 126.942 122.820 0.260 0.000 2.515 257 A HA 0.821 5.141 4.320 -0.000 0.000 0.296 257 A C -0.909 176.793 177.584 0.198 0.000 1.094 257 A CA -1.152 50.990 52.037 0.175 0.000 0.718 257 A CB 1.425 20.487 19.000 0.104 0.000 1.307 257 A HN 0.827 nan 8.150 nan 0.000 0.408 258 R N -0.035 120.557 120.500 0.153 0.000 2.486 258 R HA 0.571 4.911 4.340 -0.000 0.000 0.286 258 R C 0.872 177.213 176.300 0.069 0.000 0.999 258 R CA 0.173 56.348 56.100 0.125 0.000 0.993 258 R CB 1.500 31.869 30.300 0.116 0.000 1.084 258 R HN 0.919 nan 8.270 nan 0.000 0.487 259 T N -1.514 113.069 114.554 0.048 0.000 3.480 259 T HA 0.213 4.563 4.350 -0.000 0.000 0.229 259 T C 1.072 175.779 174.700 0.012 0.000 0.944 259 T CA 0.098 62.212 62.100 0.023 0.000 1.388 259 T CB -0.300 68.580 68.868 0.019 0.000 1.180 259 T HN 0.541 nan 8.240 nan 0.000 0.414 260 G N 0.022 108.825 108.800 0.006 0.000 2.462 260 G HA2 0.499 4.459 3.960 -0.000 0.000 0.319 260 G HA3 0.499 4.459 3.960 -0.000 0.000 0.319 260 G C 0.337 175.235 174.900 -0.003 0.000 1.171 260 G CA -0.571 44.528 45.100 -0.001 0.000 0.920 260 G HN 0.674 nan 8.290 nan 0.000 0.499 261 G N -0.825 107.971 108.800 -0.005 0.000 3.213 261 G HA2 0.413 4.373 3.960 -0.000 0.000 0.263 261 G HA3 0.413 4.373 3.960 -0.000 0.000 0.263 261 G C 0.192 175.082 174.900 -0.017 0.000 0.829 261 G CA 0.013 45.109 45.100 -0.006 0.000 1.983 261 G HN 0.573 nan 8.290 nan 0.000 0.616 262 Q N 0.990 120.773 119.800 -0.029 0.000 3.551 262 Q HA 0.041 4.381 4.340 -0.000 0.000 0.188 262 Q C -0.259 175.697 176.000 -0.074 0.000 0.665 262 Q CA -0.407 55.370 55.803 -0.044 0.000 0.956 262 Q CB -0.299 28.417 28.738 -0.037 0.000 1.544 262 Q HN 0.156 nan 8.270 nan 0.000 0.373 263 V N 1.306 121.160 119.914 -0.100 0.000 2.814 263 V HA 0.295 4.415 4.120 -0.000 0.000 0.307 263 V C 0.375 176.356 176.094 -0.187 0.000 1.089 263 V CA 1.011 63.194 62.300 -0.194 0.000 1.212 263 V CB 0.905 32.546 31.823 -0.302 0.000 0.912 263 V HN 0.612 nan 8.190 nan 0.000 0.497 264 T N 2.829 117.259 114.554 -0.208 0.000 2.956 264 T HA 0.617 4.967 4.350 -0.000 0.000 0.312 264 T C -0.021 174.576 174.700 -0.172 0.000 1.151 264 T CA 0.061 62.064 62.100 -0.162 0.000 1.024 264 T CB 1.668 70.467 68.868 -0.114 0.000 1.140 264 T HN 1.118 nan 8.240 nan 0.000 0.473 265 A N 1.421 124.153 122.820 -0.145 0.000 2.615 265 A HA 0.541 4.861 4.320 -0.000 0.000 0.230 265 A C 1.071 178.570 177.584 -0.141 0.000 1.062 265 A CA 1.044 53.001 52.037 -0.132 0.000 0.758 265 A CB -0.739 18.197 19.000 -0.106 0.000 0.995 265 A HN 1.909 nan 8.150 nan 0.000 0.511 266 G N 0.806 109.527 108.800 -0.132 0.000 2.359 266 G HA2 0.092 4.052 3.960 -0.000 0.000 0.303 266 G HA3 0.092 4.052 3.960 -0.000 0.000 0.303 266 G C -0.903 173.954 174.900 -0.071 0.000 1.293 266 G CA -0.431 44.580 45.100 -0.150 0.000 0.964 266 G HN 0.980 nan 8.290 nan 0.000 0.531 267 N N -1.123 117.547 118.700 -0.051 0.000 2.509 267 N HA 0.524 5.264 4.740 -0.000 0.000 0.287 267 N C -0.858 174.692 175.510 0.066 0.000 1.121 267 N CA -0.492 52.581 53.050 0.038 0.000 0.977 267 N CB 2.366 40.900 38.487 0.077 0.000 1.167 267 N HN 0.312 nan 8.380 nan 0.000 0.476 268 V N 2.212 122.202 119.914 0.126 0.000 2.380 268 V HA 0.251 4.371 4.120 -0.000 0.000 0.286 268 V C -0.555 175.609 176.094 0.116 0.000 1.015 268 V CA -0.491 61.902 62.300 0.155 0.000 0.834 268 V CB 1.120 33.136 31.823 0.321 0.000 1.009 268 V HN 0.665 nan 8.190 nan 0.000 0.428 269 Q N 1.992 121.838 119.800 0.077 0.000 2.375 269 Q HA 0.781 5.121 4.340 -0.000 0.000 0.271 269 Q C -0.809 175.211 176.000 0.033 0.000 1.074 269 Q CA -0.352 55.480 55.803 0.048 0.000 0.808 269 Q CB 2.721 31.489 28.738 0.050 0.000 1.327 269 Q HN 0.681 nan 8.270 nan 0.000 0.441 270 S N 1.327 117.030 115.700 0.006 0.000 2.588 270 S HA 0.764 5.234 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 -0.677 57.521 58.200 -0.003 0.000 0.855 270 S CB 0.943 64.139 63.200 -0.006 0.000 1.116 270 S HN 0.534 nan 8.310 nan 0.000 0.472 271 I N 1.609 122.151 120.570 -0.047 0.000 2.439 271 I HA 0.623 4.793 4.170 -0.000 0.000 0.283 271 I C -1.386 174.642 176.117 -0.148 0.000 1.023 271 I CA -0.823 60.434 61.300 -0.071 0.000 1.100 271 I CB 1.345 39.329 38.000 -0.026 0.000 1.238 271 I HN 0.300 nan 8.210 nan 0.000 0.445 272 I N 4.484 124.925 120.570 -0.215 0.000 2.509 272 I HA 0.573 4.743 4.170 -0.000 0.000 0.293 272 I C 0.624 176.633 176.117 -0.180 0.000 1.020 272 I CA -0.635 60.461 61.300 -0.340 0.000 1.088 272 I CB 1.855 39.517 38.000 -0.562 0.000 1.267 272 I HN 0.777 nan 8.210 nan 0.000 0.430 273 G N 5.056 113.781 108.800 -0.125 0.000 2.322 273 G HA2 0.552 4.512 3.960 -0.000 0.000 0.309 273 G HA3 0.552 4.512 3.960 -0.000 0.000 0.309 273 G C -0.691 174.182 174.900 -0.044 0.000 1.121 273 G CA -0.280 44.793 45.100 -0.046 0.000 0.886 273 G HN 0.327 nan 8.290 nan 0.000 0.447 274 V N 2.136 122.031 119.914 -0.031 0.000 2.370 274 V HA 0.485 4.605 4.120 -0.000 0.000 0.283 274 V C 0.148 176.194 176.094 -0.079 0.000 1.023 274 V CA -0.610 61.658 62.300 -0.053 0.000 0.857 274 V CB 1.372 33.183 31.823 -0.020 0.000 0.985 274 V HN 0.701 nan 8.190 nan 0.000 0.443 275 T N 5.671 120.045 114.554 -0.300 0.000 2.791 275 T HA 0.571 4.921 4.350 -0.000 0.000 0.288 275 T C -0.546 173.923 174.700 -0.385 0.000 0.999 275 T CA -0.104 61.784 62.100 -0.354 0.000 0.952 275 T CB 0.367 68.780 68.868 -0.759 0.000 0.938 275 T HN 0.300 nan 8.240 nan 0.000 0.444 276 F N 2.582 122.461 119.950 -0.118 0.000 2.424 276 F HA 0.414 4.941 4.527 -0.000 0.000 0.356 276 F C 0.402 176.152 175.800 -0.083 0.000 1.110 276 F CA -0.840 57.102 58.000 -0.096 0.000 1.161 276 F CB 0.830 39.766 39.000 -0.107 0.000 1.115 276 F HN 0.197 nan 8.300 nan 0.000 0.507 277 V N 4.839 124.747 119.914 -0.009 0.000 2.370 277 V HA 0.260 4.380 4.120 -0.000 0.000 0.279 277 V C -0.523 175.527 176.094 -0.072 0.000 1.029 277 V CA -1.058 61.275 62.300 0.054 0.000 0.870 277 V CB 0.367 32.236 31.823 0.077 0.000 0.984 277 V HN 0.449 nan 8.190 nan 0.000 0.451 278 Y N 2.537 122.886 120.300 0.081 0.000 2.320 278 Y HA 0.438 4.988 4.550 -0.000 0.000 0.324 278 Y C 0.593 176.525 175.900 0.054 0.000 1.190 278 Y CA -0.218 57.920 58.100 0.064 0.000 1.215 278 Y CB 0.980 39.466 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 0.106 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