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_J 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 0.000 175.910 175.800 0.183 0.000 0.967 1 F CA 0.000 58.041 58.000 0.069 0.000 1.383 1 F CB 0.000 39.035 39.000 0.058 0.000 1.145 2 A N 3.134 125.675 122.820 -0.466 0.000 2.604 2 A HA 0.832 5.152 4.320 0.000 0.000 0.295 2 A C -1.731 175.737 177.584 -0.194 0.000 1.067 2 A CA -0.567 51.452 52.037 -0.029 0.000 0.683 2 A CB 1.218 20.335 19.000 0.195 0.000 1.281 2 A HN 1.071 nan 8.150 nan 0.000 0.407 3 c N 0.447 119.112 118.600 0.108 0.000 2.779 3 c HA 0.965 5.535 4.570 0.000 0.000 0.314 3 c C -0.476 173.826 174.090 0.353 0.000 1.231 3 c CA -0.674 55.779 56.329 0.207 0.000 1.652 3 c CB 1.824 44.537 42.510 0.339 0.000 2.198 3 c HN 1.132 nan 8.230 nan 0.000 0.483 4 K N -0.380 120.230 120.400 0.351 0.000 2.523 4 K HA 0.633 4.953 4.320 0.000 0.000 0.257 4 K C -0.789 176.009 176.600 0.331 0.000 0.932 4 K CA -0.161 56.317 56.287 0.318 0.000 0.812 4 K CB 1.068 33.672 32.500 0.173 0.000 1.326 4 K HN 0.547 nan 8.250 nan 0.000 0.433 5 T N 0.751 115.499 114.554 0.322 0.000 2.868 5 T HA 0.409 4.759 4.350 0.000 0.000 0.292 5 T C 1.046 175.886 174.700 0.233 0.000 1.028 5 T CA 0.059 62.310 62.100 0.251 0.000 1.059 5 T CB 0.608 69.636 68.868 0.266 0.000 0.991 5 T HN 0.714 nan 8.240 nan 0.000 0.531 6 A N 3.139 126.110 122.820 0.252 0.000 2.239 6 A HA 0.055 4.375 4.320 0.000 0.000 0.209 6 A C 1.864 179.522 177.584 0.123 0.000 1.171 6 A CA 0.659 52.820 52.037 0.205 0.000 0.768 6 A CB -0.437 18.731 19.000 0.279 0.000 0.790 6 A HN 0.809 nan 8.150 nan 0.000 0.478 7 N N -1.025 117.758 118.700 0.138 0.000 2.214 7 N HA 0.163 4.903 4.740 0.000 0.000 0.214 7 N C 1.139 176.708 175.510 0.100 0.000 1.132 7 N CA 0.969 54.087 53.050 0.114 0.000 0.856 7 N CB 0.486 39.064 38.487 0.151 0.000 1.020 7 N HN 0.477 nan 8.380 nan 0.000 0.509 8 G N -0.101 108.759 108.800 0.100 0.000 2.345 8 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 8 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 8 G C 0.234 175.200 174.900 0.110 0.000 1.058 8 G CA 0.284 45.433 45.100 0.081 0.000 0.632 8 G HN 0.381 nan 8.290 nan 0.000 0.508 9 T N 2.105 116.748 114.554 0.148 0.000 2.902 9 T HA 0.544 4.894 4.350 0.000 0.000 0.301 9 T C 0.452 175.276 174.700 0.207 0.000 1.012 9 T CA 1.028 63.228 62.100 0.168 0.000 1.151 9 T CB 1.449 70.443 68.868 0.211 0.000 0.946 9 T HN 1.583 nan 8.240 nan 0.000 0.542 10 A N 3.195 126.113 122.820 0.164 0.000 2.479 10 A HA 0.819 5.139 4.320 0.000 0.000 0.296 10 A C -0.805 176.849 177.584 0.116 0.000 1.121 10 A CA -0.916 51.233 52.037 0.188 0.000 0.743 10 A CB 1.277 20.368 19.000 0.151 0.000 1.323 10 A HN 0.812 nan 8.150 nan 0.000 0.415 11 I N 2.569 123.222 120.570 0.138 0.000 2.382 11 I HA 0.322 4.492 4.170 0.000 0.000 0.285 11 I C -2.022 174.159 176.117 0.107 0.000 1.007 11 I CA -2.004 59.314 61.300 0.030 0.000 1.142 11 I CB 1.979 39.954 38.000 -0.041 0.000 1.289 11 I HN 0.526 nan 8.210 nan 0.000 0.453 12 P HA 0.111 nan 4.420 nan 0.000 0.280 12 P C 0.114 177.393 177.300 -0.035 0.000 1.278 12 P CA -0.118 62.984 63.100 0.003 0.000 0.787 12 P CB 0.993 32.657 31.700 -0.060 0.000 1.163 13 I N -1.371 119.205 120.570 0.009 0.000 3.112 13 I HA 0.116 4.286 4.170 0.000 0.000 0.284 13 I C 1.762 177.664 176.117 -0.359 0.000 1.227 13 I CA 1.166 62.482 61.300 0.028 0.000 1.369 13 I CB -0.728 37.333 38.000 0.102 0.000 1.376 13 I HN 0.771 nan 8.210 nan 0.000 0.608 14 G N 2.861 111.249 108.800 -0.687 0.000 2.143 14 G HA2 -0.008 3.952 3.960 0.000 0.000 0.249 14 G HA3 -0.008 3.952 3.960 0.000 0.000 0.249 14 G C 0.609 174.608 174.900 -1.501 0.000 0.981 14 G CA 0.244 44.239 45.100 -1.842 0.000 0.665 14 G HN 1.671 nan 8.290 nan 0.000 0.528 15 G N -1.710 106.172 108.800 -1.531 0.000 2.568 15 G HA2 0.482 4.442 3.960 0.000 0.000 0.222 15 G HA3 0.482 4.442 3.960 0.000 0.000 0.222 15 G C 0.997 175.161 174.900 -1.227 0.000 1.321 15 G CA 0.815 44.706 45.100 -2.015 0.000 0.893 15 G HN 2.649 nan 8.290 nan 0.000 0.569 16 G N -2.331 105.994 108.800 -0.792 0.000 2.566 16 G HA2 0.754 4.714 3.960 0.000 0.000 0.138 16 G HA3 0.754 4.714 3.960 0.000 0.000 0.138 16 G C -0.267 174.400 174.900 -0.388 0.000 1.133 16 G CA 1.219 46.026 45.100 -0.489 0.000 1.037 16 G HN 2.967 nan 8.290 nan 0.000 0.491 17 S N -1.268 114.220 115.700 -0.353 0.000 2.602 17 S HA 0.841 5.311 4.470 0.000 0.000 0.301 17 S C -0.728 173.738 174.600 -0.223 0.000 1.091 17 S CA 0.548 58.564 58.200 -0.306 0.000 0.895 17 S CB 0.947 64.038 63.200 -0.182 0.000 1.090 17 S HN 2.532 nan 8.310 nan 0.000 0.449 18 A N 2.073 124.778 122.820 -0.193 0.000 2.572 18 A HA 0.854 5.174 4.320 0.000 0.000 0.295 18 A C -1.444 176.240 177.584 0.165 0.000 1.072 18 A CA -0.958 51.100 52.037 0.035 0.000 0.691 18 A CB 1.291 20.378 19.000 0.144 0.000 1.291 18 A HN 0.712 nan 8.150 nan 0.000 0.404 19 N N 0.214 118.994 118.700 0.134 0.000 2.422 19 N HA 0.476 5.216 4.740 0.000 0.000 0.266 19 N C -0.856 174.610 175.510 -0.074 0.000 1.007 19 N CA -0.166 52.856 53.050 -0.047 0.000 0.941 19 N CB 1.635 39.922 38.487 -0.334 0.000 1.115 19 N HN 0.323 nan 8.380 nan 0.000 0.492 20 V N 3.913 123.813 119.914 -0.024 0.000 2.247 20 V HA 0.149 4.269 4.120 0.000 0.000 0.262 20 V C -0.518 175.565 176.094 -0.018 0.000 1.096 20 V CA -0.646 61.680 62.300 0.043 0.000 0.895 20 V CB -1.067 30.795 31.823 0.065 0.000 1.141 20 V HN 0.566 nan 8.190 nan 0.000 0.478 21 Y N 3.411 123.802 120.300 0.152 0.000 2.604 21 Y HA 0.247 4.797 4.550 0.000 0.000 0.341 21 Y C 0.994 176.944 175.900 0.083 0.000 1.249 21 Y CA -0.553 57.624 58.100 0.128 0.000 1.926 21 Y CB -0.544 37.965 38.460 0.080 0.000 1.941 21 Y HN 0.552 nan 8.280 nan 0.000 0.426 22 V N -1.430 118.572 119.914 0.147 0.000 3.003 22 V HA 0.272 4.392 4.120 0.000 0.000 0.305 22 V C 0.352 176.493 176.094 0.078 0.000 1.078 22 V CA -1.282 61.070 62.300 0.086 0.000 1.083 22 V CB 0.831 32.665 31.823 0.019 0.000 1.039 22 V HN 0.422 nan 8.190 nan 0.000 0.481 23 N N 1.700 120.427 118.700 0.046 0.000 2.463 23 N HA 0.666 5.406 4.740 0.000 0.000 0.270 23 N C -0.762 174.750 175.510 0.004 0.000 1.205 23 N CA -0.349 52.721 53.050 0.034 0.000 0.974 23 N CB 1.348 39.850 38.487 0.024 0.000 1.197 23 N HN 0.686 nan 8.380 nan 0.000 0.504 24 L N 0.413 121.638 121.223 0.002 0.000 2.436 24 L HA 0.460 4.800 4.340 0.000 0.000 0.268 24 L C -0.079 176.781 176.870 -0.017 0.000 0.974 24 L CA -1.238 53.588 54.840 -0.023 0.000 0.826 24 L CB 1.884 43.932 42.059 -0.019 0.000 1.291 24 L HN 0.467 nan 8.230 nan 0.000 0.406 25 A N 3.653 126.452 122.820 -0.034 0.000 2.540 25 A HA 0.224 4.544 4.320 0.000 0.000 0.264 25 A C -1.701 175.884 177.584 0.001 0.000 1.080 25 A CA -0.614 51.412 52.037 -0.019 0.000 0.776 25 A CB -0.390 18.591 19.000 -0.032 0.000 1.011 25 A HN 0.613 nan 8.150 nan 0.000 0.514 26 P HA -0.011 nan 4.420 nan 0.000 0.228 26 P C -0.347 176.976 177.300 0.038 0.000 1.151 26 P CA 1.019 64.136 63.100 0.029 0.000 0.770 26 P CB 0.175 31.890 31.700 0.026 0.000 0.786 27 V N -0.295 119.639 119.914 0.032 0.000 2.498 27 V HA 0.203 4.323 4.120 0.000 0.000 0.283 27 V C -0.198 175.922 176.094 0.042 0.000 1.015 27 V CA -0.600 61.724 62.300 0.039 0.000 0.867 27 V CB 2.235 34.075 31.823 0.028 0.000 1.025 27 V HN -0.319 nan 8.190 nan 0.000 0.441 28 V N 3.627 123.581 119.914 0.068 0.000 3.113 28 V HA 0.748 4.868 4.120 0.000 0.000 0.316 28 V C -0.364 175.779 176.094 0.081 0.000 1.125 28 V CA -0.766 61.582 62.300 0.079 0.000 1.026 28 V CB 2.545 34.441 31.823 0.123 0.000 1.080 28 V HN 0.782 nan 8.190 nan 0.000 0.444 29 N N -1.084 117.660 118.700 0.075 0.000 3.204 29 N HA 0.437 5.177 4.740 0.000 0.000 0.285 29 N C -1.247 174.298 175.510 0.059 0.000 1.536 29 N CA -0.528 52.555 53.050 0.055 0.000 0.832 29 N CB 2.012 40.517 38.487 0.029 0.000 1.645 29 N HN 0.377 nan 8.380 nan 0.000 0.586 30 V N 1.672 121.607 119.914 0.035 0.000 2.475 30 V HA 0.198 4.318 4.120 0.000 0.000 0.292 30 V C 1.546 177.663 176.094 0.039 0.000 1.003 30 V CA 1.805 64.124 62.300 0.033 0.000 1.120 30 V CB -0.319 31.513 31.823 0.015 0.000 0.937 30 V HN 1.054 nan 8.190 nan 0.000 0.476 31 G N 3.653 112.485 108.800 0.054 0.000 2.527 31 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 31 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 31 G C 0.481 175.419 174.900 0.063 0.000 1.177 31 G CA 0.320 45.452 45.100 0.053 0.000 0.695 31 G HN 0.723 nan 8.290 nan 0.000 0.517 32 Q N 1.680 121.515 119.800 0.058 0.000 2.269 32 Q HA 0.240 4.580 4.340 0.000 0.000 0.300 32 Q C 0.221 176.262 176.000 0.068 0.000 1.070 32 Q CA 0.119 55.955 55.803 0.055 0.000 0.957 32 Q CB 0.022 28.787 28.738 0.045 0.000 1.131 32 Q HN 0.587 nan 8.270 nan 0.000 0.377 33 N N 2.343 121.077 118.700 0.057 0.000 2.482 33 N HA 0.091 4.831 4.740 0.000 0.000 0.260 33 N C -0.361 175.138 175.510 -0.019 0.000 1.236 33 N CA -0.171 52.905 53.050 0.044 0.000 0.938 33 N CB 0.579 39.109 38.487 0.072 0.000 1.128 33 N HN 0.449 nan 8.380 nan 0.000 0.448 34 L N 2.911 124.086 121.223 -0.080 0.000 3.154 34 L HA 0.395 4.735 4.340 0.000 0.000 0.266 34 L C -0.980 175.735 176.870 -0.257 0.000 1.300 34 L CA -0.476 54.265 54.840 -0.166 0.000 1.028 34 L CB -0.195 41.704 42.059 -0.266 0.000 1.412 34 L HN 0.246 nan 8.230 nan 0.000 0.564 35 V N 0.702 120.420 119.914 -0.327 0.000 2.877 35 V HA -0.132 3.988 4.120 0.000 0.000 0.294 35 V C 0.662 176.511 176.094 -0.409 0.000 1.280 35 V CA 0.689 62.641 62.300 -0.580 0.000 1.372 35 V CB 0.135 31.557 31.823 -0.669 0.000 0.867 35 V HN 0.192 nan 8.190 nan 0.000 0.513 36 V N 3.833 123.492 119.914 -0.426 0.000 2.384 36 V HA 0.221 4.341 4.120 0.000 0.000 0.257 36 V C -0.140 175.805 176.094 -0.248 0.000 0.969 36 V CA -0.585 61.550 62.300 -0.275 0.000 0.910 36 V CB 1.109 32.789 31.823 -0.238 0.000 1.150 36 V HN 0.981 nan 8.190 nan 0.000 0.481 37 D N 2.087 122.354 120.400 -0.222 0.000 2.351 37 D HA 0.319 4.959 4.640 0.000 0.000 0.251 37 D C 0.451 176.667 176.300 -0.140 0.000 1.137 37 D CA 0.036 53.941 54.000 -0.160 0.000 0.879 37 D CB 1.831 42.562 40.800 -0.116 0.000 1.181 37 D HN 0.272 nan 8.370 nan 0.000 0.448 38 L N 2.306 123.435 121.223 -0.157 0.000 2.766 38 L HA 0.124 4.464 4.340 0.000 0.000 0.242 38 L C 1.463 178.187 176.870 -0.245 0.000 1.136 38 L CA -0.043 54.690 54.840 -0.179 0.000 0.933 38 L CB 0.023 41.973 42.059 -0.182 0.000 1.241 38 L HN 0.404 nan 8.230 nan 0.000 0.522 39 S N -1.480 114.089 115.700 -0.219 0.000 3.227 39 S HA 0.186 4.656 4.470 0.000 0.000 0.249 39 S C 0.588 175.003 174.600 -0.308 0.000 1.322 39 S CA 0.199 58.228 58.200 -0.286 0.000 1.253 39 S CB -0.555 62.548 63.200 -0.162 0.000 1.076 39 S HN 0.319 nan 8.310 nan 0.000 0.471 40 T N 0.073 114.423 114.554 -0.339 0.000 4.053 40 T HA 0.170 4.520 4.350 0.000 0.000 0.310 40 T C 0.592 175.301 174.700 0.015 0.000 0.887 40 T CA -0.312 61.751 62.100 -0.061 0.000 0.831 40 T CB 0.172 69.047 68.868 0.012 0.000 1.144 40 T HN 0.341 nan 8.240 nan 0.000 0.735 41 Q N 0.268 119.973 119.800 -0.159 0.000 2.089 41 Q HA 0.471 4.811 4.340 0.000 0.000 0.227 41 Q C -0.179 175.756 176.000 -0.109 0.000 0.774 41 Q CA 0.424 56.205 55.803 -0.037 0.000 0.960 41 Q CB 2.032 30.730 28.738 -0.065 0.000 1.179 41 Q HN 0.502 nan 8.270 nan 0.000 0.460 42 I N 0.510 120.847 120.570 -0.388 0.000 2.680 42 I HA 0.396 4.566 4.170 0.000 0.000 0.291 42 I C -1.405 174.379 176.117 -0.554 0.000 1.244 42 I CA -0.663 60.399 61.300 -0.397 0.000 1.042 42 I CB 1.895 39.432 38.000 -0.771 0.000 1.277 42 I HN -0.231 nan 8.210 nan 0.000 0.423 43 F N 3.823 123.770 119.950 -0.005 0.000 2.588 43 F HA 0.733 5.260 4.527 0.000 0.000 0.314 43 F C -0.257 175.597 175.800 0.090 0.000 1.069 43 F CA -0.818 57.225 58.000 0.072 0.000 0.931 43 F CB 1.919 40.941 39.000 0.036 0.000 1.260 43 F HN 0.308 nan 8.300 nan 0.000 0.465 44 c N 1.444 120.241 118.600 0.329 0.000 2.898 44 c HA 0.759 5.329 4.570 0.000 0.000 0.304 44 c C -0.882 173.332 174.090 0.207 0.000 1.237 44 c CA -0.625 55.784 56.329 0.133 0.000 1.529 44 c CB 1.833 44.292 42.510 -0.085 0.000 2.021 44 c HN 0.957 nan 8.230 nan 0.000 0.474 45 H N 0.409 119.356 119.070 -0.205 0.000 2.949 45 H HA 0.591 5.147 4.556 0.000 0.000 0.356 45 H C -1.572 173.682 175.328 -0.123 0.000 1.212 45 H CA -0.807 55.188 56.048 -0.087 0.000 1.136 45 H CB 0.994 30.725 29.762 -0.051 0.000 1.869 45 H HN 0.553 nan 8.280 nan 0.000 0.556 46 N N -0.064 118.570 118.700 -0.111 0.000 2.430 46 N HA 0.144 4.884 4.740 0.000 0.000 0.292 46 N C 0.142 175.581 175.510 -0.117 0.000 1.051 46 N CA -0.261 52.758 53.050 -0.051 0.000 0.917 46 N CB 1.194 39.754 38.487 0.123 0.000 1.164 46 N HN 0.486 nan 8.380 nan 0.000 0.484 47 D N 1.369 121.750 120.400 -0.032 0.000 2.213 47 D HA -0.053 4.587 4.640 0.000 0.000 0.205 47 D C -0.233 176.125 176.300 0.097 0.000 0.961 47 D CA 1.365 55.398 54.000 0.055 0.000 0.853 47 D CB 0.217 41.147 40.800 0.216 0.000 0.967 47 D HN 0.539 nan 8.370 nan 0.000 0.496 48 Y N 0.071 120.350 120.300 -0.035 0.000 2.470 48 Y HA 0.222 4.772 4.550 0.000 0.000 0.352 48 Y C -1.697 174.175 175.900 -0.048 0.000 0.967 48 Y CA -2.149 55.918 58.100 -0.055 0.000 1.121 48 Y CB 1.294 39.688 38.460 -0.110 0.000 1.149 48 Y HN -0.071 nan 8.280 nan 0.000 0.641 49 P HA -0.163 nan 4.420 nan 0.000 0.217 49 P C 0.821 178.149 177.300 0.046 0.000 1.150 49 P CA 1.497 64.636 63.100 0.064 0.000 0.832 49 P CB 0.714 32.443 31.700 0.049 0.000 0.787 50 E N -0.260 119.958 120.200 0.029 0.000 2.097 50 E HA -0.121 4.229 4.350 0.000 0.000 0.196 50 E C 1.883 178.496 176.600 0.021 0.000 1.000 50 E CA 2.182 58.594 56.400 0.019 0.000 0.804 50 E CB -1.129 28.573 29.700 0.003 0.000 0.740 50 E HN 0.365 nan 8.360 nan 0.000 0.454 51 T N -0.904 113.662 114.554 0.020 0.000 3.026 51 T HA 0.318 4.668 4.350 0.000 0.000 0.245 51 T C 0.774 175.449 174.700 -0.042 0.000 1.004 51 T CA -0.090 62.000 62.100 -0.017 0.000 1.069 51 T CB 0.505 69.332 68.868 -0.069 0.000 1.005 51 T HN -0.067 nan 8.240 nan 0.000 0.472 52 I N 3.096 123.637 120.570 -0.048 0.000 2.412 52 I HA 0.420 4.590 4.170 0.000 0.000 0.296 52 I C -0.344 175.770 176.117 -0.005 0.000 0.987 52 I CA -0.838 60.427 61.300 -0.058 0.000 1.180 52 I CB 1.762 39.676 38.000 -0.143 0.000 1.340 52 I HN 0.077 nan 8.210 nan 0.000 0.455 53 T N 0.392 114.920 114.554 -0.042 0.000 2.812 53 T HA 0.393 4.743 4.350 0.000 0.000 0.282 53 T C -0.669 173.872 174.700 -0.264 0.000 0.990 53 T CA -0.912 61.161 62.100 -0.046 0.000 0.960 53 T CB 1.853 70.742 68.868 0.035 0.000 0.948 53 T HN 0.348 nan 8.240 nan 0.000 0.438 54 D N 1.754 122.078 120.400 -0.127 0.000 2.175 54 D HA 0.307 4.947 4.640 0.000 0.000 0.248 54 D C -0.863 175.347 176.300 -0.149 0.000 1.047 54 D CA -0.203 53.644 54.000 -0.255 0.000 0.883 54 D CB 1.042 41.814 40.800 -0.047 0.000 1.180 54 D HN 0.486 nan 8.370 nan 0.000 0.438 55 Y N 0.683 120.955 120.300 -0.047 0.000 2.331 55 Y HA 0.380 4.930 4.550 0.000 0.000 0.338 55 Y C 0.258 176.064 175.900 -0.157 0.000 0.992 55 Y CA -0.991 57.095 58.100 -0.024 0.000 1.121 55 Y CB 1.316 39.771 38.460 -0.008 0.000 1.184 55 Y HN -0.070 nan 8.280 nan 0.000 0.469 56 V N 2.960 122.894 119.914 0.033 0.000 2.604 56 V HA 0.788 4.908 4.120 0.000 0.000 0.305 56 V C -0.043 176.173 176.094 0.202 0.000 1.043 56 V CA -0.773 61.465 62.300 -0.103 0.000 0.888 56 V CB 1.803 33.353 31.823 -0.455 0.000 0.995 56 V HN 0.896 nan 8.190 nan 0.000 0.429 57 T N 1.481 116.138 114.554 0.173 0.000 2.864 57 T HA 0.730 5.080 4.350 0.000 0.000 0.289 57 T C -1.096 173.682 174.700 0.131 0.000 1.082 57 T CA -0.759 61.407 62.100 0.110 0.000 1.009 57 T CB 1.819 70.683 68.868 -0.006 0.000 1.234 57 T HN 0.521 nan 8.240 nan 0.000 0.526 58 L N 2.254 123.322 121.223 -0.259 0.000 2.321 58 L HA 0.412 4.752 4.340 0.000 0.000 0.272 58 L C 1.652 178.466 176.870 -0.094 0.000 1.050 58 L CA -0.178 54.590 54.840 -0.120 0.000 0.893 58 L CB 0.285 42.013 42.059 -0.551 0.000 1.272 58 L HN 0.756 nan 8.230 nan 0.000 0.435 59 Q N 2.214 122.037 119.800 0.037 0.000 2.029 59 Q HA -0.175 4.165 4.340 0.000 0.000 0.209 59 Q C 0.860 176.866 176.000 0.010 0.000 0.999 59 Q CA 1.807 57.620 55.803 0.018 0.000 0.857 59 Q CB 0.220 28.993 28.738 0.059 0.000 0.926 59 Q HN 0.749 nan 8.270 nan 0.000 0.415 60 R N -2.931 117.605 120.500 0.061 0.000 3.145 60 R HA 0.519 4.859 4.340 0.000 0.000 0.253 60 R C -1.315 175.065 176.300 0.134 0.000 1.289 60 R CA 0.109 56.253 56.100 0.073 0.000 1.030 60 R CB 1.664 32.011 30.300 0.080 0.000 1.387 60 R HN 0.212 nan 8.270 nan 0.000 0.466 61 G N 0.822 109.734 108.800 0.187 0.000 1.882 61 G HA2 0.196 4.156 3.960 0.000 0.000 0.256 61 G HA3 0.196 4.156 3.960 0.000 0.000 0.256 61 G C -1.630 173.487 174.900 0.360 0.000 2.065 61 G CA -0.546 44.749 45.100 0.325 0.000 0.882 61 G HN 0.360 nan 8.290 nan 0.000 0.574 62 S N 0.394 116.287 115.700 0.322 0.000 2.462 62 S HA 0.840 5.310 4.470 0.000 0.000 0.294 62 S C 0.624 175.367 174.600 0.237 0.000 1.144 62 S CA -0.048 58.228 58.200 0.127 0.000 1.088 62 S CB 1.844 65.076 63.200 0.053 0.000 1.009 62 S HN 1.458 nan 8.310 nan 0.000 0.484 63 A N 2.594 125.335 122.820 -0.131 0.000 2.293 63 A HA 0.814 5.134 4.320 0.000 0.000 0.302 63 A C -1.204 176.289 177.584 -0.152 0.000 1.119 63 A CA -0.289 51.788 52.037 0.066 0.000 0.823 63 A CB 0.264 19.138 19.000 -0.209 0.000 1.097 63 A HN 0.742 nan 8.150 nan 0.000 0.491 64 Y N -0.361 119.969 120.300 0.050 0.000 2.705 64 Y HA 0.589 5.139 4.550 0.000 0.000 0.332 64 Y C 1.384 177.314 175.900 0.050 0.000 1.157 64 Y CA -0.239 57.877 58.100 0.026 0.000 1.091 64 Y CB 0.409 38.868 38.460 -0.000 0.000 1.301 64 Y HN 1.277 nan 8.280 nan 0.000 0.488 65 G N 0.820 109.752 108.800 0.219 0.000 2.596 65 G HA2 -0.346 3.614 3.960 0.000 0.000 0.421 65 G HA3 -0.346 3.614 3.960 0.000 0.000 0.421 65 G C 1.470 176.460 174.900 0.150 0.000 1.364 65 G CA 1.119 46.312 45.100 0.155 0.000 0.954 65 G HN 1.456 nan 8.290 nan 0.000 0.524 66 G N -1.192 107.709 108.800 0.168 0.000 2.596 66 G HA2 -0.125 3.835 3.960 0.000 0.000 0.223 66 G HA3 -0.125 3.835 3.960 0.000 0.000 0.223 66 G C 1.814 176.924 174.900 0.350 0.000 1.120 66 G CA 2.416 47.648 45.100 0.221 0.000 0.752 66 G HN 1.084 nan 8.290 nan 0.000 0.596 67 V N 0.317 120.437 119.914 0.344 0.000 2.379 67 V HA -0.021 4.099 4.120 0.000 0.000 0.245 67 V C 2.467 178.734 176.094 0.289 0.000 1.044 67 V CA 1.326 63.883 62.300 0.429 0.000 1.036 67 V CB -0.221 31.766 31.823 0.274 0.000 0.664 67 V HN 0.361 nan 8.190 nan 0.000 0.453 68 L N 1.045 122.355 121.223 0.145 0.000 2.633 68 L HA -0.025 4.315 4.340 0.000 0.000 0.235 68 L C 1.636 178.512 176.870 0.010 0.000 1.163 68 L CA 1.942 56.794 54.840 0.021 0.000 0.859 68 L CB -0.364 41.669 42.059 -0.043 0.000 0.973 68 L HN 0.513 nan 8.230 nan 0.000 0.451 69 S N -4.381 111.343 115.700 0.040 0.000 2.760 69 S HA 0.250 4.720 4.470 0.000 0.000 0.263 69 S C 0.777 175.322 174.600 -0.091 0.000 1.007 69 S CA -0.462 57.726 58.200 -0.020 0.000 1.358 69 S CB -0.404 62.785 63.200 -0.017 0.000 1.228 69 S HN 0.389 nan 8.310 nan 0.000 0.684 70 N N 0.348 118.955 118.700 -0.156 0.000 2.118 70 N HA 0.405 5.145 4.740 0.000 0.000 0.226 70 N C -1.531 173.383 175.510 -0.994 0.000 1.305 70 N CA 0.233 52.934 53.050 -0.582 0.000 0.890 70 N CB 1.099 39.111 38.487 -0.793 0.000 1.118 70 N HN 0.378 nan 8.380 nan 0.000 0.511 71 F N 0.541 120.509 119.950 0.030 0.000 2.608 71 F HA 0.284 4.811 4.527 0.000 0.000 0.309 71 F C 0.083 175.907 175.800 0.041 0.000 1.103 71 F CA -1.283 56.743 58.000 0.042 0.000 0.954 71 F CB 1.448 40.487 39.000 0.065 0.000 1.267 71 F HN -0.218 nan 8.300 nan 0.000 0.444 72 S N 1.021 116.848 115.700 0.212 0.000 2.423 72 S HA 0.867 5.337 4.470 0.000 0.000 0.317 72 S C -0.304 174.400 174.600 0.174 0.000 1.065 72 S CA -0.285 57.998 58.200 0.138 0.000 1.111 72 S CB 0.748 63.997 63.200 0.082 0.000 0.968 72 S HN 1.097 nan 8.310 nan 0.000 0.474 73 G N 1.825 110.738 108.800 0.190 0.000 2.694 73 G HA2 0.772 4.732 3.960 0.000 0.000 0.290 73 G HA3 0.772 4.732 3.960 0.000 0.000 0.290 73 G C -0.537 174.517 174.900 0.256 0.000 1.386 73 G CA -0.487 44.752 45.100 0.231 0.000 0.872 73 G HN 0.904 nan 8.290 nan 0.000 0.475 74 T N -3.136 111.569 114.554 0.251 0.000 2.807 74 T HA 0.762 5.112 4.350 0.000 0.000 0.277 74 T C -1.013 173.838 174.700 0.252 0.000 1.006 74 T CA -0.974 61.270 62.100 0.239 0.000 1.006 74 T CB 1.713 70.656 68.868 0.124 0.000 1.274 74 T HN 1.207 nan 8.240 nan 0.000 0.569 75 V N 0.529 120.567 119.914 0.206 0.000 2.531 75 V HA 0.602 4.722 4.120 0.000 0.000 0.301 75 V C -0.708 175.469 176.094 0.139 0.000 1.034 75 V CA -0.982 61.391 62.300 0.122 0.000 0.865 75 V CB 1.561 33.418 31.823 0.056 0.000 0.995 75 V HN 1.023 nan 8.190 nan 0.000 0.424 76 K N 5.878 126.337 120.400 0.099 0.000 2.262 76 K HA 0.298 4.618 4.320 0.000 0.000 0.282 76 K C -1.754 174.907 176.600 0.101 0.000 1.066 76 K CA -0.441 55.861 56.287 0.024 0.000 0.901 76 K CB 0.615 33.043 32.500 -0.120 0.000 1.089 76 K HN 0.742 nan 8.250 nan 0.000 0.476 77 Y N 4.063 124.378 120.300 0.026 0.000 2.686 77 Y HA 0.143 4.693 4.550 0.000 0.000 0.331 77 Y C -0.553 175.353 175.900 0.010 0.000 0.996 77 Y CA -0.291 57.783 58.100 -0.043 0.000 1.293 77 Y CB 0.594 39.007 38.460 -0.079 0.000 1.092 77 Y HN 0.821 nan 8.280 nan 0.000 0.524 78 S N 3.991 119.461 115.700 -0.384 0.000 3.681 78 S HA -0.101 4.369 4.470 0.000 0.000 0.473 78 S C 1.119 175.647 174.600 -0.120 0.000 0.830 78 S CA 1.500 59.515 58.200 -0.308 0.000 1.355 78 S CB -1.427 61.490 63.200 -0.473 0.000 0.892 78 S HN 2.220 nan 8.310 nan 0.000 0.649 79 G N 1.821 110.565 108.800 -0.095 0.000 2.990 79 G HA2 -0.326 3.634 3.960 0.000 0.000 0.225 79 G HA3 -0.326 3.634 3.960 0.000 0.000 0.225 79 G C 0.485 175.337 174.900 -0.080 0.000 1.304 79 G CA 0.532 45.588 45.100 -0.075 0.000 0.816 79 G HN 1.665 nan 8.290 nan 0.000 0.528 80 S N 0.648 116.324 115.700 -0.039 0.000 2.652 80 S HA 0.696 5.166 4.470 0.000 0.000 0.270 80 S C 0.156 174.670 174.600 -0.143 0.000 1.243 80 S CA 0.308 58.428 58.200 -0.133 0.000 0.999 80 S CB 1.577 64.673 63.200 -0.173 0.000 0.973 80 S HN 0.854 nan 8.310 nan 0.000 0.544 81 S N 0.991 116.480 115.700 -0.352 0.000 2.513 81 S HA 0.707 5.177 4.470 0.000 0.000 0.299 81 S C -1.573 172.784 174.600 -0.405 0.000 1.087 81 S CA -0.604 57.465 58.200 -0.219 0.000 1.012 81 S CB 0.702 63.789 63.200 -0.187 0.000 1.044 81 S HN 0.573 nan 8.310 nan 0.000 0.485 82 Y N 0.110 120.421 120.300 0.018 0.000 2.545 82 Y HA 0.485 5.035 4.550 0.000 0.000 0.348 82 Y C -2.776 173.163 175.900 0.064 0.000 1.002 82 Y CA -2.688 55.430 58.100 0.031 0.000 1.039 82 Y CB 0.745 39.220 38.460 0.026 0.000 1.271 82 Y HN 0.397 nan 8.280 nan 0.000 0.467 83 P HA -0.011 nan 4.420 nan 0.000 0.264 83 P C -1.042 176.385 177.300 0.210 0.000 1.193 83 P CA 0.507 63.700 63.100 0.155 0.000 0.763 83 P CB 0.185 31.939 31.700 0.090 0.000 0.810 84 F N 5.635 125.622 119.950 0.061 0.000 2.493 84 F HA 0.554 5.081 4.527 0.000 0.000 0.329 84 F C -2.565 173.258 175.800 0.039 0.000 1.126 84 F CA -3.240 54.788 58.000 0.048 0.000 0.937 84 F CB 1.102 40.136 39.000 0.056 0.000 1.146 84 F HN 0.215 nan 8.300 nan 0.000 0.442 85 P HA 0.046 nan 4.420 nan 0.000 0.263 85 P C -0.569 176.686 177.300 -0.074 0.000 1.175 85 P CA 0.201 62.952 63.100 -0.582 0.000 0.761 85 P CB 0.325 31.759 31.700 -0.444 0.000 0.794 86 T N -1.053 113.568 114.554 0.112 0.000 2.930 86 T HA 0.179 4.529 4.350 0.000 0.000 0.306 86 T C 1.025 175.739 174.700 0.023 0.000 1.045 86 T CA 0.113 62.267 62.100 0.091 0.000 1.134 86 T CB 0.134 69.046 68.868 0.072 0.000 0.961 86 T HN 0.518 nan 8.240 nan 0.000 0.545 87 T N -1.011 113.555 114.554 0.021 0.000 3.044 87 T HA 0.445 4.795 4.350 0.000 0.000 0.260 87 T C 0.340 175.040 174.700 -0.000 0.000 1.019 87 T CA -0.466 61.637 62.100 0.005 0.000 0.921 87 T CB 0.032 68.906 68.868 0.010 0.000 1.053 87 T HN 0.627 nan 8.240 nan 0.000 0.533 88 S N 0.388 116.080 115.700 -0.013 0.000 2.636 88 S HA 0.396 4.866 4.470 0.000 0.000 0.268 88 S C -1.682 172.867 174.600 -0.084 0.000 1.159 88 S CA -1.111 57.068 58.200 -0.035 0.000 0.815 88 S CB 2.035 65.222 63.200 -0.022 0.000 1.130 88 S HN 0.431 nan 8.310 nan 0.000 0.471 89 E N 2.380 122.527 120.200 -0.088 0.000 2.130 89 E HA 0.354 4.704 4.350 0.000 0.000 0.284 89 E C 0.317 176.797 176.600 -0.200 0.000 1.018 89 E CA -0.442 55.882 56.400 -0.126 0.000 0.817 89 E CB 0.556 30.214 29.700 -0.070 0.000 1.078 89 E HN 0.672 nan 8.360 nan 0.000 0.396 90 T N 2.431 116.767 114.554 -0.362 0.000 2.663 90 T HA 0.105 4.455 4.350 0.000 0.000 0.325 90 T C -1.915 172.661 174.700 -0.207 0.000 1.059 90 T CA -1.114 60.697 62.100 -0.481 0.000 1.039 90 T CB 0.263 68.640 68.868 -0.818 0.000 0.996 90 T HN 0.306 nan 8.240 nan 0.000 0.539 91 P HA 0.173 nan 4.420 nan 0.000 0.302 91 P C -0.396 176.953 177.300 0.081 0.000 1.301 91 P CA -0.299 62.822 63.100 0.034 0.000 0.770 91 P CB 0.202 31.966 31.700 0.108 0.000 1.458 92 R N -1.445 119.109 120.500 0.090 0.000 2.534 92 R HA 0.640 4.980 4.340 0.000 0.000 0.301 92 R C -1.763 174.648 176.300 0.186 0.000 0.961 92 R CA -0.890 55.286 56.100 0.126 0.000 0.871 92 R CB 0.874 31.169 30.300 -0.008 0.000 1.170 92 R HN 0.000 nan 8.270 nan 0.000 0.446 93 V N 4.544 124.634 119.914 0.294 0.000 2.350 93 V HA 0.186 4.306 4.120 0.000 0.000 0.276 93 V C 0.546 176.910 176.094 0.448 0.000 1.028 93 V CA -0.860 61.631 62.300 0.318 0.000 0.860 93 V CB 1.344 33.377 31.823 0.351 0.000 0.990 93 V HN 0.693 nan 8.190 nan 0.000 0.453 94 V N 3.435 123.583 119.914 0.390 0.000 2.585 94 V HA 0.373 4.493 4.120 0.000 0.000 0.296 94 V C -0.830 175.573 176.094 0.514 0.000 1.035 94 V CA -0.021 62.553 62.300 0.456 0.000 1.084 94 V CB -0.060 31.961 31.823 0.330 0.000 0.953 94 V HN 0.624 nan 8.190 nan 0.000 0.483 95 Y N 4.450 124.881 120.300 0.219 0.000 2.361 95 Y HA 0.554 5.104 4.550 0.000 0.000 0.337 95 Y C 0.435 176.439 175.900 0.174 0.000 0.965 95 Y CA -1.311 56.928 58.100 0.231 0.000 1.091 95 Y CB 2.029 40.732 38.460 0.405 0.000 1.182 95 Y HN 0.986 nan 8.280 nan 0.000 0.450 96 N N 1.347 120.154 118.700 0.177 0.000 3.111 96 N HA 0.429 5.169 4.740 0.000 0.000 0.200 96 N C -1.779 173.774 175.510 0.072 0.000 1.464 96 N CA -0.526 52.601 53.050 0.129 0.000 0.758 96 N CB 0.849 39.403 38.487 0.111 0.000 1.548 96 N HN 0.265 nan 8.380 nan 0.000 0.595 97 S N 0.521 116.263 115.700 0.069 0.000 2.586 97 S HA 0.246 4.716 4.470 0.000 0.000 0.296 97 S C 0.696 175.349 174.600 0.088 0.000 1.120 97 S CA -0.847 57.384 58.200 0.052 0.000 0.927 97 S CB 1.679 64.894 63.200 0.024 0.000 1.114 97 S HN 0.374 nan 8.310 nan 0.000 0.453 98 R N 0.790 121.342 120.500 0.088 0.000 2.159 98 R HA -0.055 4.285 4.340 0.000 0.000 0.237 98 R C 0.538 176.956 176.300 0.196 0.000 1.131 98 R CA 0.965 57.168 56.100 0.173 0.000 0.982 98 R CB -0.697 29.658 30.300 0.091 0.000 0.868 98 R HN 0.598 nan 8.270 nan 0.000 0.453 99 T N 1.776 116.379 114.554 0.081 0.000 2.918 99 T HA 0.049 4.399 4.350 0.000 0.000 0.302 99 T C 0.251 174.978 174.700 0.045 0.000 1.045 99 T CA -0.286 61.825 62.100 0.018 0.000 1.114 99 T CB 1.021 69.887 68.868 -0.004 0.000 0.965 99 T HN 0.034 nan 8.240 nan 0.000 0.540 100 D N 1.692 122.081 120.400 -0.018 0.000 2.360 100 D HA 0.325 4.965 4.640 0.000 0.000 0.242 100 D C 0.213 176.570 176.300 0.095 0.000 1.184 100 D CA 0.082 54.109 54.000 0.045 0.000 0.930 100 D CB 0.891 41.672 40.800 -0.032 0.000 1.161 100 D HN 0.384 nan 8.370 nan 0.000 0.447 101 K N 0.618 121.136 120.400 0.196 0.000 2.546 101 K HA 0.419 4.739 4.320 0.000 0.000 0.264 101 K C -2.996 173.780 176.600 0.293 0.000 0.937 101 K CA -1.671 54.706 56.287 0.151 0.000 0.833 101 K CB 2.332 34.726 32.500 -0.177 0.000 1.378 101 K HN -0.019 nan 8.250 nan 0.000 0.432 102 P HA 0.088 nan 4.420 nan 0.000 0.277 102 P C -1.449 175.926 177.300 0.124 0.000 1.240 102 P CA -0.287 62.708 63.100 -0.177 0.000 0.798 102 P CB 0.328 31.884 31.700 -0.240 0.000 0.979 103 W N 5.881 127.092 121.300 -0.148 0.000 2.367 103 W HA 0.270 4.930 4.660 0.000 0.000 0.329 103 W C -1.868 174.619 176.519 -0.053 0.000 1.066 103 W CA -2.881 54.481 57.345 0.028 0.000 1.435 103 W CB -0.124 29.302 29.460 -0.056 0.000 1.296 103 W HN 0.309 nan 8.180 nan 0.000 0.401 104 P HA -0.099 nan 4.420 nan 0.000 0.219 104 P C -0.573 176.498 177.300 -0.381 0.000 1.501 104 P CA 0.685 63.620 63.100 -0.275 0.000 1.124 104 P CB -0.262 31.223 31.700 -0.357 0.000 1.848 105 V N 1.905 121.625 119.914 -0.324 0.000 2.357 105 V HA 0.585 4.705 4.120 0.000 0.000 0.281 105 V C 0.214 176.196 176.094 -0.187 0.000 1.015 105 V CA -0.803 61.308 62.300 -0.315 0.000 0.827 105 V CB 1.618 33.042 31.823 -0.665 0.000 1.018 105 V HN 0.403 nan 8.190 nan 0.000 0.432 106 A N 5.392 128.176 122.820 -0.060 0.000 2.343 106 A HA 0.893 5.213 4.320 0.000 0.000 0.316 106 A C -1.184 176.460 177.584 0.100 0.000 1.104 106 A CA -0.558 51.494 52.037 0.026 0.000 0.768 106 A CB 1.289 20.433 19.000 0.239 0.000 1.213 106 A HN 0.616 nan 8.150 nan 0.000 0.456 107 L N 2.206 123.350 121.223 -0.132 0.000 2.292 107 L HA 0.439 4.779 4.340 0.000 0.000 0.284 107 L C -1.081 175.664 176.870 -0.208 0.000 1.065 107 L CA 0.181 54.925 54.840 -0.160 0.000 0.806 107 L CB 0.440 42.292 42.059 -0.345 0.000 1.175 107 L HN 0.612 nan 8.230 nan 0.000 0.431 108 Y N 4.630 124.884 120.300 -0.077 0.000 2.747 108 Y HA 0.417 4.967 4.550 0.000 0.000 0.362 108 Y C -0.017 175.891 175.900 0.013 0.000 1.026 108 Y CA -0.706 57.374 58.100 -0.034 0.000 1.135 108 Y CB 0.122 38.572 38.460 -0.017 0.000 1.175 108 Y HN 0.356 nan 8.280 nan 0.000 0.643 109 L N 1.030 122.271 121.223 0.030 0.000 2.475 109 L HA 0.648 4.988 4.340 0.000 0.000 0.253 109 L C 0.250 177.183 176.870 0.105 0.000 1.198 109 L CA -0.242 54.638 54.840 0.065 0.000 0.814 109 L CB 0.694 42.662 42.059 -0.152 0.000 1.134 109 L HN 0.261 nan 8.230 nan 0.000 0.478 110 T N -0.313 114.409 114.554 0.280 0.000 3.097 110 T HA 0.330 4.680 4.350 0.000 0.000 0.332 110 T C -2.724 172.274 174.700 0.498 0.000 1.269 110 T CA -1.002 61.289 62.100 0.318 0.000 1.076 110 T CB 2.218 71.197 68.868 0.185 0.000 1.209 110 T HN 0.250 nan 8.240 nan 0.000 0.474 111 P HA 0.312 nan 4.420 nan 0.000 0.271 111 P C -0.672 176.606 177.300 -0.037 0.000 1.218 111 P CA -0.524 62.621 63.100 0.076 0.000 0.780 111 P CB 0.438 32.204 31.700 0.109 0.000 0.901 112 V N -0.520 119.292 119.914 -0.170 0.000 2.628 112 V HA 0.351 4.471 4.120 0.000 0.000 0.306 112 V C 1.261 177.296 176.094 -0.099 0.000 1.045 112 V CA -0.474 61.765 62.300 -0.102 0.000 0.905 112 V CB 1.239 32.997 31.823 -0.108 0.000 0.997 112 V HN 0.454 nan 8.190 nan 0.000 0.436 113 S N 2.768 118.434 115.700 -0.057 0.000 2.406 113 S HA -0.222 4.248 4.470 0.000 0.000 0.242 113 S C 1.424 175.990 174.600 -0.057 0.000 1.079 113 S CA 2.420 60.594 58.200 -0.043 0.000 1.133 113 S CB -0.583 62.598 63.200 -0.031 0.000 1.005 113 S HN 1.392 nan 8.310 nan 0.000 0.443 114 S N 1.331 116.990 115.700 -0.069 0.000 3.988 114 S HA 0.548 5.018 4.470 0.000 0.000 0.180 114 S C -0.212 174.327 174.600 -0.100 0.000 1.242 114 S CA -0.102 58.055 58.200 -0.071 0.000 0.947 114 S CB -0.580 62.579 63.200 -0.068 0.000 1.519 114 S HN 0.555 nan 8.310 nan 0.000 0.439 115 A N 0.837 123.601 122.820 -0.092 0.000 2.437 115 A HA 0.786 5.106 4.320 0.000 0.000 0.293 115 A C 0.715 178.265 177.584 -0.055 0.000 1.038 115 A CA -0.473 51.497 52.037 -0.112 0.000 0.708 115 A CB 1.058 19.944 19.000 -0.190 0.000 1.251 115 A HN 0.529 nan 8.150 nan 0.000 0.409 116 G N 1.080 109.859 108.800 -0.035 0.000 2.572 116 G HA2 0.403 4.363 3.960 0.000 0.000 0.214 116 G HA3 0.403 4.363 3.960 0.000 0.000 0.214 116 G C 0.864 175.767 174.900 0.005 0.000 1.246 116 G CA 1.351 46.447 45.100 -0.007 0.000 0.835 116 G HN 1.741 nan 8.290 nan 0.000 0.551 117 G N -1.187 107.622 108.800 0.016 0.000 3.302 117 G HA2 0.182 4.142 3.960 0.000 0.000 0.137 117 G HA3 0.182 4.142 3.960 0.000 0.000 0.137 117 G C -0.207 174.724 174.900 0.052 0.000 1.353 117 G CA 0.507 45.627 45.100 0.032 0.000 0.965 117 G HN 0.394 nan 8.290 nan 0.000 0.564 118 V N 3.579 123.524 119.914 0.051 0.000 2.070 118 V HA 0.390 4.510 4.120 0.000 0.000 0.239 118 V C 1.857 177.999 176.094 0.080 0.000 1.472 118 V CA 0.697 63.037 62.300 0.067 0.000 1.453 118 V CB -0.281 31.576 31.823 0.057 0.000 1.503 118 V HN 0.636 nan 8.190 nan 0.000 0.501 119 A N 4.470 127.355 122.820 0.108 0.000 1.902 119 A HA 0.063 4.383 4.320 0.000 0.000 0.217 119 A C 1.002 178.693 177.584 0.179 0.000 1.181 119 A CA 1.114 53.230 52.037 0.133 0.000 0.623 119 A CB -0.046 19.081 19.000 0.211 0.000 0.818 119 A HN 0.593 nan 8.150 nan 0.000 0.443 120 I N -0.140 120.539 120.570 0.181 0.000 2.433 120 I HA 0.310 4.480 4.170 0.000 0.000 0.292 120 I C -1.019 175.167 176.117 0.116 0.000 1.001 120 I CA -0.822 60.571 61.300 0.155 0.000 1.119 120 I CB 2.059 40.144 38.000 0.143 0.000 1.289 120 I HN -0.049 nan 8.210 nan 0.000 0.438 121 K N 4.978 125.444 120.400 0.111 0.000 2.240 121 K HA 0.529 4.849 4.320 0.000 0.000 0.271 121 K C -0.225 176.441 176.600 0.110 0.000 1.018 121 K CA -0.365 55.981 56.287 0.098 0.000 0.874 121 K CB 1.703 34.258 32.500 0.091 0.000 1.098 121 K HN 0.655 nan 8.250 nan 0.000 0.458 122 A N 2.091 124.970 122.820 0.098 0.000 2.545 122 A HA 0.408 4.728 4.320 0.000 0.000 0.253 122 A C 1.225 178.881 177.584 0.120 0.000 1.074 122 A CA 1.109 53.211 52.037 0.108 0.000 0.760 122 A CB -0.850 18.199 19.000 0.081 0.000 1.005 122 A HN 0.974 nan 8.150 nan 0.000 0.506 123 G N 1.439 110.340 108.800 0.169 0.000 2.192 123 G HA2 -0.053 3.907 3.960 0.000 0.000 0.193 123 G HA3 -0.053 3.907 3.960 0.000 0.000 0.193 123 G C 0.356 175.419 174.900 0.271 0.000 0.999 123 G CA 0.460 45.660 45.100 0.167 0.000 0.659 123 G HN 2.082 nan 8.290 nan 0.000 0.503 124 S N -0.025 115.853 115.700 0.297 0.000 2.608 124 S HA 0.762 5.232 4.470 0.000 0.000 0.291 124 S C -0.081 174.640 174.600 0.202 0.000 1.146 124 S CA -0.847 57.515 58.200 0.269 0.000 1.043 124 S CB 2.388 65.684 63.200 0.159 0.000 1.037 124 S HN 1.179 nan 8.310 nan 0.000 0.520 125 L N 3.751 124.908 121.223 -0.109 0.000 2.407 125 L HA 0.268 4.608 4.340 0.000 0.000 0.282 125 L C 0.741 177.454 176.870 -0.262 0.000 1.110 125 L CA -0.320 54.116 54.840 -0.673 0.000 0.863 125 L CB -0.659 40.904 42.059 -0.826 0.000 1.207 125 L HN 0.768 nan 8.230 nan 0.000 0.454 126 I N 4.040 124.502 120.570 -0.181 0.000 2.286 126 I HA 0.100 4.270 4.170 0.000 0.000 0.245 126 I C 1.087 177.290 176.117 0.145 0.000 1.104 126 I CA 1.160 62.473 61.300 0.022 0.000 1.397 126 I CB -1.515 36.492 38.000 0.012 0.000 1.072 126 I HN 0.711 nan 8.210 nan 0.000 0.417 127 A N -0.489 122.366 122.820 0.059 0.000 2.557 127 A HA 0.706 5.026 4.320 0.000 0.000 0.292 127 A C -1.437 176.204 177.584 0.095 0.000 1.139 127 A CA -0.390 51.809 52.037 0.270 0.000 0.665 127 A CB 1.655 20.827 19.000 0.287 0.000 1.285 127 A HN -0.208 nan 8.150 nan 0.000 0.433 128 V N 1.160 121.240 119.914 0.276 0.000 2.568 128 V HA 0.323 4.443 4.120 0.000 0.000 0.276 128 V C -1.119 175.142 176.094 0.279 0.000 1.002 128 V CA 0.006 62.424 62.300 0.197 0.000 0.879 128 V CB 1.026 32.958 31.823 0.182 0.000 1.040 128 V HN 0.647 nan 8.190 nan 0.000 0.457 129 L N 5.667 127.069 121.223 0.297 0.000 2.257 129 L HA 0.568 4.908 4.340 0.000 0.000 0.290 129 L C -0.577 176.590 176.870 0.494 0.000 1.044 129 L CA -0.492 54.568 54.840 0.366 0.000 0.810 129 L CB 1.326 43.597 42.059 0.353 0.000 1.193 129 L HN 0.414 nan 8.230 nan 0.000 0.425 130 I N 4.460 125.255 120.570 0.376 0.000 2.342 130 I HA 0.282 4.452 4.170 0.000 0.000 0.291 130 I C -0.031 176.325 176.117 0.399 0.000 1.010 130 I CA 0.066 61.549 61.300 0.306 0.000 1.308 130 I CB 1.382 39.487 38.000 0.175 0.000 1.400 130 I HN 0.452 nan 8.210 nan 0.000 0.488 131 L N 6.956 128.353 121.223 0.291 0.000 2.322 131 L HA 0.652 4.992 4.340 0.000 0.000 0.279 131 L C -0.361 176.577 176.870 0.114 0.000 1.036 131 L CA -0.595 54.348 54.840 0.171 0.000 0.807 131 L CB 0.898 42.730 42.059 -0.378 0.000 1.226 131 L HN 0.642 nan 8.230 nan 0.000 0.433 132 R N 4.411 124.957 120.500 0.078 0.000 2.502 132 R HA 0.340 4.680 4.340 0.000 0.000 0.300 132 R C -1.416 174.834 176.300 -0.084 0.000 0.984 132 R CA -0.619 55.504 56.100 0.038 0.000 0.882 132 R CB 1.012 31.336 30.300 0.041 0.000 1.180 132 R HN 0.829 nan 8.270 nan 0.000 0.444 133 N N 2.247 120.874 118.700 -0.121 0.000 2.372 133 N HA 0.292 5.032 4.740 0.000 0.000 0.291 133 N C -1.751 173.620 175.510 -0.231 0.000 1.024 133 N CA -0.253 52.587 53.050 -0.350 0.000 0.873 133 N CB 2.274 40.317 38.487 -0.741 0.000 1.206 133 N HN 0.580 nan 8.380 nan 0.000 0.486 134 T N -0.520 113.897 114.554 -0.228 0.000 3.335 134 T HA 0.310 4.660 4.350 0.000 0.000 0.321 134 T C -0.566 173.985 174.700 -0.248 0.000 0.960 134 T CA -1.022 60.971 62.100 -0.178 0.000 1.034 134 T CB -0.028 68.808 68.868 -0.054 0.000 1.040 134 T HN 0.671 nan 8.240 nan 0.000 0.454 135 N N 1.885 120.408 118.700 -0.295 0.000 2.408 135 N HA 0.230 4.970 4.740 0.000 0.000 0.260 135 N C 0.313 175.647 175.510 -0.294 0.000 1.242 135 N CA -0.900 51.912 53.050 -0.396 0.000 0.959 135 N CB 0.300 38.672 38.487 -0.192 0.000 1.201 135 N HN 0.822 nan 8.380 nan 0.000 0.511 136 N N -1.665 116.864 118.700 -0.284 0.000 2.455 136 N HA 0.030 4.770 4.740 0.000 0.000 0.258 136 N C -0.494 175.056 175.510 0.066 0.000 1.158 136 N CA -0.470 52.566 53.050 -0.023 0.000 0.893 136 N CB -0.053 38.493 38.487 0.100 0.000 1.173 136 N HN 0.603 nan 8.380 nan 0.000 0.503 137 Y N 1.370 121.605 120.300 -0.108 0.000 2.589 137 Y HA 0.299 4.849 4.550 0.000 0.000 0.271 137 Y C -0.297 175.551 175.900 -0.086 0.000 1.107 137 Y CA -0.043 58.005 58.100 -0.088 0.000 1.273 137 Y CB 0.525 38.918 38.460 -0.112 0.000 1.266 137 Y HN 0.349 nan 8.280 nan 0.000 0.504 138 N N -1.887 116.687 118.700 -0.210 0.000 3.277 138 N HA 0.165 4.905 4.740 0.000 0.000 0.278 138 N C -0.736 174.668 175.510 -0.176 0.000 1.544 138 N CA -0.110 52.776 53.050 -0.274 0.000 0.869 138 N CB 0.941 39.229 38.487 -0.332 0.000 1.584 138 N HN -0.097 nan 8.380 nan 0.000 0.564 139 S N -1.054 114.544 115.700 -0.169 0.000 2.871 139 S HA 0.102 4.572 4.470 0.000 0.000 0.254 139 S C -0.700 173.778 174.600 -0.205 0.000 1.088 139 S CA -0.277 57.834 58.200 -0.148 0.000 1.166 139 S CB -1.015 62.117 63.200 -0.113 0.000 0.826 139 S HN 0.428 nan 8.310 nan 0.000 0.471 140 D N 2.851 123.084 120.400 -0.278 0.000 2.336 140 D HA 0.268 4.908 4.640 0.000 0.000 0.249 140 D C -0.797 175.167 176.300 -0.561 0.000 1.213 140 D CA 0.335 54.022 54.000 -0.522 0.000 0.870 140 D CB 0.746 41.206 40.800 -0.565 0.000 1.076 140 D HN 0.353 nan 8.370 nan 0.000 0.483 141 D N 3.893 123.961 120.400 -0.552 0.000 2.462 141 D HA 0.163 4.803 4.640 0.000 0.000 0.245 141 D C -1.062 175.123 176.300 -0.192 0.000 1.122 141 D CA -0.422 53.398 54.000 -0.301 0.000 0.864 141 D CB 0.301 41.023 40.800 -0.130 0.000 1.098 141 D HN 0.031 nan 8.370 nan 0.000 0.541 142 F N 0.787 120.741 119.950 0.006 0.000 2.594 142 F HA 0.456 4.983 4.527 0.000 0.000 0.335 142 F C 0.678 176.503 175.800 0.042 0.000 1.058 142 F CA -0.868 57.134 58.000 0.004 0.000 0.981 142 F CB 1.410 40.429 39.000 0.032 0.000 1.289 142 F HN 0.200 nan 8.300 nan 0.000 0.490 143 Q N 1.518 121.434 119.800 0.194 0.000 3.090 143 Q HA 0.267 4.607 4.340 0.000 0.000 0.241 143 Q C -1.597 174.409 176.000 0.009 0.000 0.958 143 Q CA -0.431 55.445 55.803 0.122 0.000 0.715 143 Q CB 1.038 29.807 28.738 0.052 0.000 1.298 143 Q HN 0.337 nan 8.270 nan 0.000 0.468 144 F N 1.052 120.909 119.950 -0.155 0.000 2.541 144 F HA 0.086 4.613 4.527 0.000 0.000 0.378 144 F C 0.652 176.135 175.800 -0.530 0.000 1.068 144 F CA -0.163 57.620 58.000 -0.362 0.000 1.199 144 F CB 0.210 39.011 39.000 -0.331 0.000 1.091 144 F HN 0.046 nan 8.300 nan 0.000 0.555 145 V N 2.959 122.590 119.914 -0.472 0.000 2.834 145 V HA 0.456 4.576 4.120 0.000 0.000 0.313 145 V C -0.825 174.871 176.094 -0.664 0.000 1.060 145 V CA -1.100 60.965 62.300 -0.393 0.000 0.989 145 V CB 1.719 33.437 31.823 -0.175 0.000 1.041 145 V HN 0.718 nan 8.190 nan 0.000 0.459 146 W N 1.103 122.441 121.300 0.062 0.000 3.097 146 W HA 0.527 5.187 4.660 0.000 0.000 0.335 146 W C -0.512 176.011 176.519 0.006 0.000 1.114 146 W CA -0.541 56.835 57.345 0.051 0.000 1.231 146 W CB 1.276 30.797 29.460 0.101 0.000 1.388 146 W HN 0.323 nan 8.180 nan 0.000 0.485 147 N N 3.423 122.224 118.700 0.169 0.000 2.564 147 N HA 0.295 5.035 4.740 0.000 0.000 0.248 147 N C -1.115 174.329 175.510 -0.111 0.000 0.986 147 N CA -0.513 52.510 53.050 -0.046 0.000 0.921 147 N CB 1.502 39.944 38.487 -0.076 0.000 1.136 147 N HN 0.264 nan 8.380 nan 0.000 0.509 148 I N 3.246 123.737 120.570 -0.131 0.000 2.421 148 I HA 0.092 4.262 4.170 0.000 0.000 0.291 148 I C 0.022 176.004 176.117 -0.225 0.000 1.089 148 I CA -0.024 61.211 61.300 -0.109 0.000 1.354 148 I CB -0.722 37.248 38.000 -0.050 0.000 1.413 148 I HN 0.296 nan 8.210 nan 0.000 0.513 149 Y N 4.064 124.297 120.300 -0.112 0.000 2.534 149 Y HA 0.742 5.292 4.550 0.000 0.000 0.329 149 Y C 0.437 176.355 175.900 0.030 0.000 1.154 149 Y CA -1.071 56.999 58.100 -0.051 0.000 1.192 149 Y CB 1.486 39.897 38.460 -0.082 0.000 1.275 149 Y HN 0.530 nan 8.280 nan 0.000 0.491 150 A N 1.805 124.781 122.820 0.260 0.000 2.258 150 A HA 0.352 4.672 4.320 0.000 0.000 0.316 150 A C 0.223 177.918 177.584 0.186 0.000 1.279 150 A CA -0.667 51.475 52.037 0.176 0.000 0.876 150 A CB 0.234 19.308 19.000 0.124 0.000 1.170 150 A HN 0.914 nan 8.150 nan 0.000 0.520 151 N N 1.516 120.313 118.700 0.161 0.000 2.300 151 N HA -0.081 4.659 4.740 0.000 0.000 0.179 151 N C 0.641 176.201 175.510 0.083 0.000 1.016 151 N CA 0.902 54.026 53.050 0.125 0.000 0.876 151 N CB 0.186 38.736 38.487 0.105 0.000 0.979 151 N HN 0.906 nan 8.380 nan 0.000 0.432 152 N N 0.349 119.095 118.700 0.077 0.000 2.867 152 N HA 0.157 4.897 4.740 0.000 0.000 0.326 152 N C -1.266 174.284 175.510 0.067 0.000 1.355 152 N CA -0.154 52.932 53.050 0.060 0.000 0.830 152 N CB 0.289 38.803 38.487 0.046 0.000 1.152 152 N HN -0.293 nan 8.380 nan 0.000 0.569 153 D N -0.248 120.188 120.400 0.059 0.000 2.479 153 D HA 0.335 4.975 4.640 0.000 0.000 0.246 153 D C -0.734 175.606 176.300 0.067 0.000 1.336 153 D CA -0.387 53.654 54.000 0.068 0.000 0.967 153 D CB 1.926 42.764 40.800 0.064 0.000 1.275 153 D HN 0.278 nan 8.370 nan 0.000 0.577 154 V N 1.676 121.638 119.914 0.080 0.000 2.963 154 V HA 0.310 4.430 4.120 0.000 0.000 0.306 154 V C 0.394 176.551 176.094 0.105 0.000 1.077 154 V CA -0.195 62.157 62.300 0.087 0.000 1.124 154 V CB 1.309 33.194 31.823 0.103 0.000 0.987 154 V HN 0.278 nan 8.190 nan 0.000 0.487 155 V N 3.516 123.487 119.914 0.094 0.000 2.656 155 V HA 0.380 4.500 4.120 0.000 0.000 0.307 155 V C -0.303 175.844 176.094 0.088 0.000 1.051 155 V CA -0.582 61.767 62.300 0.081 0.000 0.893 155 V CB 2.148 34.004 31.823 0.055 0.000 0.999 155 V HN 0.561 nan 8.190 nan 0.000 0.426 156 V N 5.557 125.514 119.914 0.072 0.000 2.217 156 V HA 0.268 4.388 4.120 0.000 0.000 0.264 156 V C -2.367 173.744 176.094 0.027 0.000 1.107 156 V CA -1.931 60.402 62.300 0.054 0.000 0.913 156 V CB 0.750 32.582 31.823 0.015 0.000 1.153 156 V HN 0.749 nan 8.190 nan 0.000 0.469 157 P HA -0.108 nan 4.420 nan 0.000 0.249 157 P C 0.614 177.912 177.300 -0.003 0.000 1.140 157 P CA 0.831 63.937 63.100 0.010 0.000 0.803 157 P CB 0.021 31.726 31.700 0.007 0.000 0.745 158 T N 3.656 118.208 114.554 -0.003 0.000 2.793 158 T HA 0.280 4.630 4.350 0.000 0.000 0.289 158 T C 0.922 175.601 174.700 -0.035 0.000 0.956 158 T CA 0.054 62.149 62.100 -0.007 0.000 1.177 158 T CB -0.393 68.480 68.868 0.009 0.000 0.897 158 T HN 0.387 nan 8.240 nan 0.000 0.533 159 G N 3.329 112.105 108.800 -0.039 0.000 2.543 159 G HA2 0.590 4.550 3.960 0.000 0.000 0.290 159 G HA3 0.590 4.550 3.960 0.000 0.000 0.290 159 G C 0.505 175.332 174.900 -0.120 0.000 1.310 159 G CA -0.471 44.582 45.100 -0.078 0.000 1.025 159 G HN 1.010 nan 8.290 nan 0.000 0.502 160 G N -1.762 106.926 108.800 -0.187 0.000 2.491 160 G HA2 0.324 4.284 3.960 0.000 0.000 0.238 160 G HA3 0.324 4.284 3.960 0.000 0.000 0.238 160 G C 0.159 175.049 174.900 -0.016 0.000 1.277 160 G CA -0.142 44.806 45.100 -0.253 0.000 0.851 160 G HN 0.714 nan 8.290 nan 0.000 0.573 161 c N 1.874 120.591 118.600 0.195 0.000 2.566 161 c HA 0.138 4.708 4.570 0.000 0.000 0.393 161 c C 0.838 174.887 174.090 -0.068 0.000 1.309 161 c CA -0.671 55.737 56.329 0.131 0.000 1.801 161 c CB -0.067 42.559 42.510 0.193 0.000 2.493 161 c HN 0.803 nan 8.230 nan 0.000 0.575 162 D N 2.628 122.951 120.400 -0.128 0.000 2.356 162 D HA 0.076 4.716 4.640 0.000 0.000 0.272 162 D C 0.060 175.996 176.300 -0.606 0.000 1.337 162 D CA 0.211 54.046 54.000 -0.275 0.000 0.970 162 D CB 0.509 41.273 40.800 -0.061 0.000 1.092 162 D HN 0.385 nan 8.370 nan 0.000 0.516 163 V N 4.237 123.863 119.914 -0.479 0.000 2.223 163 V HA 0.090 4.210 4.120 0.000 0.000 0.249 163 V C 0.407 176.260 176.094 -0.401 0.000 1.233 163 V CA -0.392 61.566 62.300 -0.571 0.000 1.131 163 V CB 0.119 31.487 31.823 -0.760 0.000 1.298 163 V HN 0.470 nan 8.190 nan 0.000 0.498 164 S N 3.997 119.457 115.700 -0.399 0.000 2.455 164 S HA 0.648 5.118 4.470 0.000 0.000 0.278 164 S C 0.548 175.060 174.600 -0.148 0.000 1.216 164 S CA -0.114 57.961 58.200 -0.209 0.000 1.055 164 S CB 1.067 64.205 63.200 -0.104 0.000 0.939 164 S HN 0.875 nan 8.310 nan 0.000 0.494 165 A N 3.855 126.608 122.820 -0.111 0.000 2.352 165 A HA 0.766 5.086 4.320 0.000 0.000 0.299 165 A C 0.845 178.399 177.584 -0.050 0.000 1.160 165 A CA -0.626 51.362 52.037 -0.081 0.000 0.933 165 A CB 0.714 19.664 19.000 -0.083 0.000 1.387 165 A HN 0.645 nan 8.150 nan 0.000 0.487 166 R N -0.952 119.524 120.500 -0.039 0.000 2.064 166 R HA 0.260 4.600 4.340 0.000 0.000 0.210 166 R C 0.159 176.444 176.300 -0.026 0.000 1.221 166 R CA 1.368 57.452 56.100 -0.026 0.000 1.055 166 R CB -0.468 29.820 30.300 -0.020 0.000 0.946 166 R HN 0.850 nan 8.270 nan 0.000 0.459 167 D N -1.702 118.681 120.400 -0.027 0.000 2.093 167 D HA -0.006 4.634 4.640 0.000 0.000 0.067 167 D C -1.220 175.063 176.300 -0.027 0.000 1.444 167 D CA 0.408 54.392 54.000 -0.025 0.000 1.102 167 D CB 0.313 41.102 40.800 -0.019 0.000 2.831 167 D HN -0.117 nan 8.370 nan 0.000 0.196 168 V N 2.212 122.111 119.914 -0.024 0.000 2.637 168 V HA 0.408 4.528 4.120 0.000 0.000 0.274 168 V C -1.092 174.988 176.094 -0.024 0.000 1.004 168 V CA -0.199 62.085 62.300 -0.027 0.000 0.894 168 V CB 0.942 32.750 31.823 -0.025 0.000 1.046 168 V HN 0.367 nan 8.190 nan 0.000 0.467 169 T N 6.200 120.738 114.554 -0.025 0.000 2.666 169 T HA 0.043 4.393 4.350 0.000 0.000 0.265 169 T C 0.517 175.206 174.700 -0.018 0.000 1.009 169 T CA 0.524 62.612 62.100 -0.019 0.000 1.238 169 T CB 0.157 69.013 68.868 -0.021 0.000 0.969 169 T HN 0.628 nan 8.240 nan 0.000 0.515 170 V N 4.981 124.890 119.914 -0.009 0.000 2.096 170 V HA 0.082 4.202 4.120 0.000 0.000 0.259 170 V C 1.451 177.555 176.094 0.016 0.000 1.420 170 V CA -0.300 61.997 62.300 -0.004 0.000 1.336 170 V CB -0.100 31.720 31.823 -0.005 0.000 1.394 170 V HN 0.952 nan 8.190 nan 0.000 0.494 171 T N 3.439 118.009 114.554 0.026 0.000 4.647 171 T HA 0.090 4.440 4.350 0.000 0.000 0.224 171 T C 1.306 176.092 174.700 0.143 0.000 0.928 171 T CA 0.161 62.312 62.100 0.085 0.000 0.969 171 T CB -0.641 68.286 68.868 0.099 0.000 1.425 171 T HN 0.604 nan 8.240 nan 0.000 1.045 172 L N 3.577 124.850 121.223 0.084 0.000 2.191 172 L HA 0.171 4.511 4.340 0.000 0.000 0.212 172 L C -0.990 175.929 176.870 0.082 0.000 1.103 172 L CA 0.109 54.994 54.840 0.074 0.000 0.769 172 L CB -0.785 41.290 42.059 0.027 0.000 0.908 172 L HN 0.441 nan 8.230 nan 0.000 0.438 173 P HA -0.049 nan 4.420 nan 0.000 0.266 173 P C -0.418 176.850 177.300 -0.054 0.000 1.186 173 P CA 0.097 63.203 63.100 0.010 0.000 0.767 173 P CB 0.278 31.981 31.700 0.004 0.000 0.820 174 D N 0.310 120.655 120.400 -0.091 0.000 2.192 174 D HA -0.164 4.476 4.640 0.000 0.000 0.238 174 D C 1.362 177.417 176.300 -0.409 0.000 1.348 174 D CA 0.135 54.048 54.000 -0.145 0.000 0.938 174 D CB -0.428 40.332 40.800 -0.066 0.000 1.256 174 D HN 0.413 nan 8.370 nan 0.000 0.529 175 Y N 1.220 121.227 120.300 -0.489 0.000 2.096 175 Y HA -0.164 4.386 4.550 0.000 0.000 0.278 175 Y C -0.965 174.592 175.900 -0.572 0.000 1.192 175 Y CA 1.792 59.505 58.100 -0.644 0.000 1.143 175 Y CB -1.355 36.950 38.460 -0.259 0.000 0.963 175 Y HN 0.373 nan 8.280 nan 0.000 0.505 176 P HA 0.030 nan 4.420 nan 0.000 0.233 176 P C 0.530 177.672 177.300 -0.264 0.000 1.167 176 P CA 1.109 63.989 63.100 -0.366 0.000 0.770 176 P CB -0.404 31.190 31.700 -0.178 0.000 0.837 177 G N 1.254 109.888 108.800 -0.276 0.000 2.307 177 G HA2 0.266 4.226 3.960 0.000 0.000 0.271 177 G HA3 0.266 4.226 3.960 0.000 0.000 0.271 177 G C -0.076 174.872 174.900 0.080 0.000 1.191 177 G CA -0.018 45.031 45.100 -0.085 0.000 1.024 177 G HN 0.298 nan 8.290 nan 0.000 0.441 178 S N 1.193 116.927 115.700 0.056 0.000 2.746 178 S HA 0.532 5.002 4.470 0.000 0.000 0.273 178 S C -0.382 174.246 174.600 0.046 0.000 1.172 178 S CA -0.623 57.626 58.200 0.081 0.000 1.116 178 S CB 1.169 64.397 63.200 0.047 0.000 1.057 178 S HN 1.231 nan 8.310 nan 0.000 0.483 179 V N 0.029 119.973 119.914 0.051 0.000 2.713 179 V HA 0.830 4.950 4.120 0.000 0.000 0.307 179 V C -2.619 173.488 176.094 0.021 0.000 1.052 179 V CA -2.697 59.621 62.300 0.029 0.000 0.967 179 V CB 1.114 32.954 31.823 0.028 0.000 1.019 179 V HN 0.675 nan 8.190 nan 0.000 0.459 180 P HA 0.371 nan 4.420 nan 0.000 0.276 180 P C -0.475 176.827 177.300 0.004 0.000 1.230 180 P CA -0.040 63.066 63.100 0.010 0.000 0.776 180 P CB 0.868 32.573 31.700 0.008 0.000 0.888 181 I N 5.332 125.902 120.570 0.001 0.000 2.395 181 I HA 0.200 4.370 4.170 0.000 0.000 0.289 181 I C -1.969 174.140 176.117 -0.013 0.000 1.023 181 I CA -2.433 58.862 61.300 -0.008 0.000 1.350 181 I CB 0.663 38.656 38.000 -0.012 0.000 1.409 181 I HN 0.115 nan 8.210 nan 0.000 0.507 182 P HA 0.415 nan 4.420 nan 0.000 0.276 182 P C -1.072 176.208 177.300 -0.033 0.000 1.253 182 P CA 0.023 63.111 63.100 -0.020 0.000 0.766 182 P CB 0.453 32.143 31.700 -0.017 0.000 0.845 183 L N 2.809 124.009 121.223 -0.039 0.000 2.705 183 L HA 0.455 4.795 4.340 0.000 0.000 0.260 183 L C -0.534 176.295 176.870 -0.068 0.000 0.921 183 L CA -0.169 54.633 54.840 -0.063 0.000 0.948 183 L CB 2.411 44.429 42.059 -0.067 0.000 1.427 183 L HN 0.364 nan 8.230 nan 0.000 0.432 184 T N 0.163 114.659 114.554 -0.097 0.000 2.868 184 T HA 0.877 5.227 4.350 0.000 0.000 0.306 184 T C -0.875 173.679 174.700 -0.244 0.000 1.224 184 T CA -0.779 61.265 62.100 -0.092 0.000 1.012 184 T CB 2.111 70.984 68.868 0.009 0.000 1.221 184 T HN 0.657 nan 8.240 nan 0.000 0.499 185 V N -0.417 119.355 119.914 -0.237 0.000 2.971 185 V HA 0.996 5.116 4.120 0.000 0.000 0.309 185 V C -1.784 174.147 176.094 -0.271 0.000 1.130 185 V CA -1.391 60.647 62.300 -0.438 0.000 0.964 185 V CB 1.264 32.912 31.823 -0.292 0.000 1.029 185 V HN 1.396 nan 8.190 nan 0.000 0.427 186 Y N 0.348 120.629 120.300 -0.032 0.000 2.641 186 Y HA 0.905 5.455 4.550 0.000 0.000 0.333 186 Y C -0.651 175.257 175.900 0.014 0.000 1.174 186 Y CA -1.640 56.459 58.100 -0.002 0.000 1.057 186 Y CB 0.634 39.088 38.460 -0.010 0.000 1.322 186 Y HN 0.945 nan 8.280 nan 0.000 0.457 187 c N 0.325 119.077 118.600 0.252 0.000 2.797 187 c HA 0.820 5.390 4.570 0.000 0.000 0.306 187 c C 1.542 175.704 174.090 0.119 0.000 1.207 187 c CA -0.326 56.106 56.329 0.172 0.000 1.507 187 c CB 1.205 43.801 42.510 0.142 0.000 2.028 187 c HN 1.247 nan 8.230 nan 0.000 0.475 188 A N 1.032 123.901 122.820 0.082 0.000 1.917 188 A HA -0.098 4.222 4.320 0.000 0.000 0.219 188 A C 0.894 178.495 177.584 0.029 0.000 1.182 188 A CA 1.768 53.826 52.037 0.035 0.000 0.633 188 A CB -0.195 18.814 19.000 0.014 0.000 0.819 188 A HN 0.791 nan 8.150 nan 0.000 0.448 189 K N 0.461 120.886 120.400 0.041 0.000 2.358 189 K HA 0.314 4.634 4.320 0.000 0.000 0.260 189 K C -0.710 175.927 176.600 0.062 0.000 0.956 189 K CA -0.224 56.087 56.287 0.039 0.000 0.834 189 K CB 1.531 34.049 32.500 0.030 0.000 1.102 189 K HN 0.163 nan 8.250 nan 0.000 0.431 190 S N 3.665 119.399 115.700 0.057 0.000 2.506 190 S HA -0.028 4.442 4.470 0.000 0.000 0.291 190 S C -0.211 174.433 174.600 0.073 0.000 1.230 190 S CA 0.025 58.266 58.200 0.068 0.000 1.107 190 S CB -0.122 63.111 63.200 0.054 0.000 0.942 190 S HN 0.463 nan 8.310 nan 0.000 0.502 191 Q N 4.264 124.121 119.800 0.096 0.000 2.394 191 Q HA 0.488 4.828 4.340 0.000 0.000 0.273 191 Q C -0.849 175.213 176.000 0.103 0.000 1.089 191 Q CA -1.236 54.630 55.803 0.104 0.000 0.812 191 Q CB 0.681 29.503 28.738 0.140 0.000 1.353 191 Q HN 0.449 nan 8.270 nan 0.000 0.438 192 N N 1.914 120.666 118.700 0.086 0.000 2.357 192 N HA 0.072 4.812 4.740 0.000 0.000 0.257 192 N C -0.883 174.668 175.510 0.069 0.000 1.250 192 N CA 0.635 53.726 53.050 0.069 0.000 0.862 192 N CB 0.411 38.932 38.487 0.057 0.000 1.066 192 N HN 0.508 nan 8.380 nan 0.000 0.468 193 L N 0.849 122.102 121.223 0.050 0.000 2.322 193 L HA 0.729 5.069 4.340 0.000 0.000 0.269 193 L C 0.802 177.670 176.870 -0.003 0.000 1.012 193 L CA -0.798 54.052 54.840 0.017 0.000 0.815 193 L CB 2.046 44.140 42.059 0.057 0.000 1.295 193 L HN 0.514 nan 8.230 nan 0.000 0.438 194 G N 0.756 109.511 108.800 -0.075 0.000 2.718 194 G HA2 0.618 4.578 3.960 0.000 0.000 0.295 194 G HA3 0.618 4.578 3.960 0.000 0.000 0.295 194 G C -2.207 172.525 174.900 -0.279 0.000 1.421 194 G CA -0.306 44.732 45.100 -0.104 0.000 0.902 194 G HN 0.510 nan 8.290 nan 0.000 0.501 195 Y N -0.552 119.434 120.300 -0.524 0.000 2.609 195 Y HA 0.851 5.401 4.550 0.000 0.000 0.336 195 Y C -1.190 174.532 175.900 -0.296 0.000 1.129 195 Y CA -2.269 55.383 58.100 -0.748 0.000 1.040 195 Y CB 1.215 38.810 38.460 -1.441 0.000 1.310 195 Y HN 1.226 nan 8.280 nan 0.000 0.460 196 Y N 0.298 120.436 120.300 -0.269 0.000 2.744 196 Y HA 0.859 5.409 4.550 0.000 0.000 0.330 196 Y C -1.979 173.895 175.900 -0.043 0.000 1.263 196 Y CA -2.172 55.808 58.100 -0.200 0.000 1.065 196 Y CB 0.912 39.279 38.460 -0.154 0.000 1.306 196 Y HN 0.737 nan 8.280 nan 0.000 0.459 197 L N 1.501 122.945 121.223 0.370 0.000 2.267 197 L HA 0.941 5.281 4.340 0.000 0.000 0.264 197 L C -0.767 176.310 176.870 0.345 0.000 1.021 197 L CA -1.065 53.907 54.840 0.220 0.000 0.861 197 L CB 2.033 44.153 42.059 0.101 0.000 1.443 197 L HN 0.983 nan 8.230 nan 0.000 0.475 198 S N -1.210 114.583 115.700 0.155 0.000 2.720 198 S HA 0.614 5.084 4.470 0.000 0.000 0.318 198 S C -0.821 173.844 174.600 0.108 0.000 0.872 198 S CA -0.233 58.103 58.200 0.227 0.000 0.794 198 S CB 0.770 64.126 63.200 0.259 0.000 1.009 198 S HN 1.230 nan 8.310 nan 0.000 0.491 199 G N 1.107 110.060 108.800 0.256 0.000 2.947 199 G HA2 0.551 4.511 3.960 0.000 0.000 0.115 199 G HA3 0.551 4.511 3.960 0.000 0.000 0.115 199 G C -1.002 174.062 174.900 0.274 0.000 1.214 199 G CA 0.008 45.223 45.100 0.192 0.000 1.324 199 G HN 1.113 nan 8.290 nan 0.000 0.645 200 T N 1.695 116.446 114.554 0.329 0.000 3.378 200 T HA 0.526 4.876 4.350 0.000 0.000 0.359 200 T C 0.219 175.032 174.700 0.188 0.000 1.815 200 T CA 0.057 62.281 62.100 0.207 0.000 1.509 200 T CB 0.501 69.449 68.868 0.133 0.000 1.049 200 T HN 0.550 nan 8.240 nan 0.000 0.705 201 T N 0.900 115.496 114.554 0.070 0.000 2.802 201 T HA 0.488 4.838 4.350 0.000 0.000 0.305 201 T C 1.236 175.870 174.700 -0.110 0.000 1.053 201 T CA 0.324 62.282 62.100 -0.237 0.000 1.058 201 T CB 0.589 69.198 68.868 -0.431 0.000 0.988 201 T HN 0.494 nan 8.240 nan 0.000 0.539 202 A N 2.436 125.176 122.820 -0.134 0.000 1.995 202 A HA 0.299 4.619 4.320 0.000 0.000 0.200 202 A C 0.834 178.379 177.584 -0.066 0.000 1.566 202 A CA 0.469 52.467 52.037 -0.065 0.000 0.895 202 A CB -0.460 18.521 19.000 -0.032 0.000 1.046 202 A HN 0.886 nan 8.150 nan 0.000 0.523 203 D N 0.238 120.587 120.400 -0.085 0.000 2.312 203 D HA 0.350 4.990 4.640 0.000 0.000 0.244 203 D C 0.997 177.256 176.300 -0.067 0.000 1.328 203 D CA 0.384 54.345 54.000 -0.065 0.000 0.965 203 D CB 0.452 41.213 40.800 -0.065 0.000 1.140 203 D HN 0.199 nan 8.370 nan 0.000 0.523 204 A N -1.015 121.774 122.820 -0.051 0.000 2.081 204 A HA 0.275 4.595 4.320 0.000 0.000 0.214 204 A C 1.921 179.473 177.584 -0.054 0.000 1.158 204 A CA 0.832 52.842 52.037 -0.046 0.000 0.724 204 A CB -0.698 18.284 19.000 -0.032 0.000 0.826 204 A HN 0.639 nan 8.150 nan 0.000 0.463 205 G N -0.397 108.367 108.800 -0.060 0.000 3.124 205 G HA2 0.094 4.054 3.960 0.000 0.000 0.212 205 G HA3 0.094 4.054 3.960 0.000 0.000 0.212 205 G C 0.370 175.217 174.900 -0.089 0.000 1.181 205 G CA 0.222 45.285 45.100 -0.061 0.000 0.803 205 G HN 0.706 nan 8.290 nan 0.000 0.529 206 N N -0.304 118.325 118.700 -0.117 0.000 2.652 206 N HA -0.232 4.508 4.740 0.000 0.000 0.281 206 N C 0.113 175.473 175.510 -0.249 0.000 1.084 206 N CA 0.428 53.371 53.050 -0.179 0.000 0.775 206 N CB -0.466 37.949 38.487 -0.120 0.000 0.923 206 N HN 0.147 nan 8.380 nan 0.000 0.558 207 S N 1.546 117.054 115.700 -0.321 0.000 3.004 207 S HA 0.237 4.707 4.470 0.000 0.000 0.244 207 S C -0.351 174.035 174.600 -0.357 0.000 0.870 207 S CA -0.430 57.581 58.200 -0.316 0.000 1.267 207 S CB 0.555 63.683 63.200 -0.121 0.000 1.208 207 S HN 0.423 nan 8.310 nan 0.000 0.624 208 I N 2.399 122.682 120.570 -0.477 0.000 2.641 208 I HA 0.335 4.505 4.170 0.000 0.000 0.275 208 I C -1.410 174.544 176.117 -0.272 0.000 1.129 208 I CA -0.433 60.707 61.300 -0.267 0.000 1.094 208 I CB 0.722 38.659 38.000 -0.105 0.000 1.232 208 I HN 0.099 nan 8.210 nan 0.000 0.503 209 F N 3.607 123.562 119.950 0.007 0.000 2.494 209 F HA 0.186 4.713 4.527 0.000 0.000 0.351 209 F C 1.652 177.451 175.800 -0.002 0.000 1.205 209 F CA -0.559 57.445 58.000 0.006 0.000 1.125 209 F CB -0.405 38.598 39.000 0.005 0.000 1.268 209 F HN 0.339 nan 8.300 nan 0.000 0.593 210 T N -0.159 114.466 114.554 0.119 0.000 2.533 210 T HA -0.191 4.159 4.350 0.000 0.000 0.366 210 T C 0.460 175.206 174.700 0.077 0.000 1.055 210 T CA -0.593 61.555 62.100 0.081 0.000 1.043 210 T CB 0.223 69.127 68.868 0.059 0.000 1.044 210 T HN 0.665 nan 8.240 nan 0.000 0.535 211 N N 0.344 119.079 118.700 0.058 0.000 2.427 211 N HA 0.014 4.754 4.740 0.000 0.000 0.269 211 N C 0.045 175.588 175.510 0.055 0.000 1.235 211 N CA -0.341 52.738 53.050 0.048 0.000 0.934 211 N CB 0.139 38.664 38.487 0.063 0.000 1.121 211 N HN 0.505 nan 8.380 nan 0.000 0.480 212 T N 2.103 116.684 114.554 0.044 0.000 3.366 212 T HA 0.171 4.521 4.350 0.000 0.000 0.249 212 T C 0.142 174.871 174.700 0.047 0.000 1.028 212 T CA -0.337 61.790 62.100 0.045 0.000 0.938 212 T CB -0.034 68.854 68.868 0.032 0.000 1.046 212 T HN 0.529 nan 8.240 nan 0.000 0.587 213 A N 0.861 123.720 122.820 0.064 0.000 2.271 213 A HA 0.596 4.916 4.320 0.000 0.000 0.317 213 A C 0.930 178.591 177.584 0.128 0.000 1.245 213 A CA -0.644 51.448 52.037 0.092 0.000 0.857 213 A CB 0.840 19.894 19.000 0.090 0.000 1.175 213 A HN 0.195 nan 8.150 nan 0.000 0.512 214 S N 2.191 117.960 115.700 0.115 0.000 2.942 214 S HA 0.029 4.499 4.470 0.000 0.000 0.244 214 S C 0.673 175.348 174.600 0.124 0.000 1.011 214 S CA 0.034 58.291 58.200 0.095 0.000 1.102 214 S CB -1.012 62.225 63.200 0.061 0.000 0.812 214 S HN 0.700 nan 8.310 nan 0.000 0.486 215 F N 1.861 121.822 119.950 0.018 0.000 2.615 215 F HA 0.255 4.782 4.527 0.000 0.000 0.297 215 F C 1.334 177.145 175.800 0.018 0.000 1.124 215 F CA 0.760 58.771 58.000 0.019 0.000 1.451 215 F CB -0.047 38.966 39.000 0.023 0.000 1.103 215 F HN 0.360 nan 8.300 nan 0.000 0.569 216 S N 0.366 116.102 115.700 0.060 0.000 3.783 216 S HA -0.126 4.344 4.470 0.000 0.000 0.360 216 S C -1.466 173.156 174.600 0.038 0.000 1.006 216 S CA 0.223 58.418 58.200 -0.009 0.000 1.115 216 S CB -1.523 61.609 63.200 -0.113 0.000 0.893 216 S HN 0.510 nan 8.310 nan 0.000 0.475 217 P HA 0.483 nan 4.420 nan 0.000 0.313 217 P C 0.983 178.374 177.300 0.151 0.000 1.419 217 P CA 0.589 63.879 63.100 0.317 0.000 0.842 217 P CB -0.238 31.703 31.700 0.401 0.000 2.041 218 A N -0.865 122.035 122.820 0.134 0.000 2.495 218 A HA 0.273 4.593 4.320 0.000 0.000 0.260 218 A C 0.490 178.109 177.584 0.058 0.000 1.608 218 A CA 0.056 52.137 52.037 0.075 0.000 0.834 218 A CB -0.604 18.430 19.000 0.057 0.000 1.526 218 A HN 0.525 nan 8.150 nan 0.000 0.578 219 Q N -2.958 116.860 119.800 0.030 0.000 2.528 219 Q HA 0.504 4.844 4.340 0.000 0.000 0.289 219 Q C 0.023 176.030 176.000 0.011 0.000 1.091 219 Q CA -0.431 55.385 55.803 0.022 0.000 0.797 219 Q CB 1.788 30.531 28.738 0.008 0.000 1.466 219 Q HN 1.704 nan 8.270 nan 0.000 0.436 220 G N 0.165 108.975 108.800 0.017 0.000 2.372 220 G HA2 -0.183 3.777 3.960 0.000 0.000 0.297 220 G HA3 -0.183 3.777 3.960 0.000 0.000 0.297 220 G C -0.628 174.301 174.900 0.049 0.000 1.005 220 G CA 0.323 45.434 45.100 0.017 0.000 1.173 220 G HN 0.238 nan 8.290 nan 0.000 0.511 221 V N -0.431 119.534 119.914 0.086 0.000 2.733 221 V HA 0.964 5.084 4.120 0.000 0.000 0.306 221 V C 0.586 176.748 176.094 0.113 0.000 1.084 221 V CA 0.108 62.501 62.300 0.155 0.000 0.905 221 V CB 1.833 33.771 31.823 0.190 0.000 1.010 221 V HN 1.354 nan 8.190 nan 0.000 0.424 222 G N 2.494 111.361 108.800 0.111 0.000 2.650 222 G HA2 0.704 4.664 3.960 0.000 0.000 0.310 222 G HA3 0.704 4.664 3.960 0.000 0.000 0.310 222 G C -1.884 173.024 174.900 0.014 0.000 1.270 222 G CA -0.443 44.690 45.100 0.055 0.000 0.810 222 G HN 0.639 nan 8.290 nan 0.000 0.493 223 V N -0.225 119.723 119.914 0.057 0.000 2.735 223 V HA 0.738 4.858 4.120 0.000 0.000 0.310 223 V C -0.430 175.753 176.094 0.147 0.000 1.061 223 V CA -0.526 61.811 62.300 0.062 0.000 0.913 223 V CB 1.805 33.665 31.823 0.061 0.000 1.005 223 V HN 0.801 nan 8.190 nan 0.000 0.428 224 Q N 3.281 123.148 119.800 0.112 0.000 3.662 224 Q HA 0.452 4.792 4.340 0.000 0.000 0.237 224 Q C -0.834 175.230 176.000 0.107 0.000 0.895 224 Q CA -0.377 55.493 55.803 0.112 0.000 0.767 224 Q CB 0.785 29.553 28.738 0.051 0.000 1.469 224 Q HN 0.770 nan 8.270 nan 0.000 0.424 225 L N 0.690 121.997 121.223 0.141 0.000 2.557 225 L HA -0.017 4.323 4.340 0.000 0.000 0.308 225 L C 0.489 177.408 176.870 0.082 0.000 1.283 225 L CA 0.940 55.840 54.840 0.101 0.000 0.847 225 L CB -0.044 42.082 42.059 0.112 0.000 1.088 225 L HN 0.432 nan 8.230 nan 0.000 0.537 226 T N 0.913 115.506 114.554 0.065 0.000 2.923 226 T HA 0.502 4.852 4.350 0.000 0.000 0.311 226 T C -0.989 173.744 174.700 0.054 0.000 1.183 226 T CA -0.987 61.146 62.100 0.054 0.000 1.020 226 T CB 1.165 70.057 68.868 0.039 0.000 1.165 226 T HN 0.688 nan 8.240 nan 0.000 0.482 227 R N 3.783 124.315 120.500 0.053 0.000 2.423 227 R HA 0.451 4.791 4.340 0.000 0.000 0.293 227 R C 0.723 177.047 176.300 0.040 0.000 1.196 227 R CA -0.482 55.652 56.100 0.056 0.000 1.262 227 R CB -0.589 29.759 30.300 0.080 0.000 1.116 227 R HN 0.985 nan 8.270 nan 0.000 0.566 228 N N 1.177 119.896 118.700 0.031 0.000 2.927 228 N HA -0.244 4.496 4.740 0.000 0.000 0.220 228 N C 0.173 175.695 175.510 0.020 0.000 0.845 228 N CA 1.472 54.535 53.050 0.023 0.000 1.089 228 N CB -0.543 37.958 38.487 0.023 0.000 0.994 228 N HN 0.871 nan 8.380 nan 0.000 0.616 229 G N -0.464 108.350 108.800 0.022 0.000 3.937 229 G HA2 0.259 4.219 3.960 0.000 0.000 0.232 229 G HA3 0.259 4.219 3.960 0.000 0.000 0.232 229 G C -0.821 174.089 174.900 0.018 0.000 3.605 229 G CA 0.259 45.370 45.100 0.017 0.000 0.702 229 G HN 0.343 nan 8.290 nan 0.000 0.296 230 T N 0.617 115.185 114.554 0.023 0.000 3.087 230 T HA 0.398 4.748 4.350 0.000 0.000 0.351 230 T C -0.414 174.304 174.700 0.029 0.000 1.520 230 T CA -0.550 61.562 62.100 0.021 0.000 1.111 230 T CB 1.740 70.619 68.868 0.018 0.000 1.353 230 T HN 0.285 nan 8.240 nan 0.000 0.481 231 I N 2.744 123.328 120.570 0.024 0.000 2.428 231 I HA 0.400 4.570 4.170 0.000 0.000 0.289 231 I C -0.054 176.087 176.117 0.040 0.000 1.019 231 I CA -0.748 60.573 61.300 0.035 0.000 1.351 231 I CB 0.977 38.992 38.000 0.025 0.000 1.412 231 I HN 0.518 nan 8.210 nan 0.000 0.513 232 I N 8.233 128.846 120.570 0.071 0.000 2.307 232 I HA 0.275 4.445 4.170 0.000 0.000 0.287 232 I C -2.161 174.036 176.117 0.133 0.000 1.054 232 I CA -1.767 59.584 61.300 0.086 0.000 1.218 232 I CB 0.369 38.439 38.000 0.117 0.000 1.398 232 I HN 0.272 nan 8.210 nan 0.000 0.475 233 P HA 0.233 nan 4.420 nan 0.000 0.279 233 P C -0.385 177.011 177.300 0.160 0.000 1.252 233 P CA -0.472 62.666 63.100 0.063 0.000 0.811 233 P CB 1.216 32.908 31.700 -0.013 0.000 1.035 234 A N 2.060 124.992 122.820 0.187 0.000 2.524 234 A HA 0.086 4.406 4.320 0.000 0.000 0.250 234 A C 0.626 178.280 177.584 0.116 0.000 1.078 234 A CA 0.214 52.446 52.037 0.325 0.000 0.761 234 A CB -1.558 17.644 19.000 0.336 0.000 1.012 234 A HN 0.758 nan 8.150 nan 0.000 0.500 235 N N 0.105 118.861 118.700 0.093 0.000 2.862 235 N HA -0.178 4.562 4.740 0.000 0.000 0.248 235 N C -0.566 174.839 175.510 -0.174 0.000 1.116 235 N CA 0.854 53.807 53.050 -0.162 0.000 0.727 235 N CB -1.252 37.140 38.487 -0.159 0.000 1.083 235 N HN 0.774 nan 8.380 nan 0.000 0.555 236 N N 0.868 119.532 118.700 -0.060 0.000 2.851 236 N HA 0.165 4.905 4.740 0.000 0.000 0.248 236 N C -1.044 174.404 175.510 -0.103 0.000 1.221 236 N CA -0.131 52.869 53.050 -0.083 0.000 0.847 236 N CB 0.797 39.252 38.487 -0.052 0.000 1.150 236 N HN 0.062 nan 8.380 nan 0.000 0.507 237 T N 1.071 115.563 114.554 -0.103 0.000 2.934 237 T HA 0.138 4.488 4.350 0.000 0.000 0.306 237 T C 0.194 174.734 174.700 -0.265 0.000 1.042 237 T CA 0.008 62.029 62.100 -0.132 0.000 1.145 237 T CB 0.575 69.426 68.868 -0.029 0.000 0.982 237 T HN 0.095 nan 8.240 nan 0.000 0.544 238 V N 2.170 121.777 119.914 -0.512 0.000 2.864 238 V HA 0.581 4.701 4.120 0.000 0.000 0.314 238 V C 0.371 176.288 176.094 -0.295 0.000 1.073 238 V CA -1.053 60.990 62.300 -0.428 0.000 0.956 238 V CB 2.125 33.614 31.823 -0.557 0.000 1.023 238 V HN 0.918 nan 8.190 nan 0.000 0.435 239 S N 1.244 116.874 115.700 -0.116 0.000 2.632 239 S HA 0.622 5.092 4.470 0.000 0.000 0.267 239 S C 0.326 174.957 174.600 0.052 0.000 1.276 239 S CA -0.340 57.843 58.200 -0.028 0.000 0.998 239 S CB 0.725 63.916 63.200 -0.016 0.000 0.953 239 S HN 0.632 nan 8.310 nan 0.000 0.547 240 L N 2.074 123.333 121.223 0.060 0.000 3.128 240 L HA 0.349 4.689 4.340 0.000 0.000 0.277 240 L C 1.375 178.277 176.870 0.053 0.000 1.171 240 L CA 0.241 55.128 54.840 0.078 0.000 1.008 240 L CB -0.337 41.776 42.059 0.090 0.000 1.442 240 L HN 1.021 nan 8.230 nan 0.000 0.584 241 G N 1.590 110.415 108.800 0.041 0.000 2.543 241 G HA2 -0.315 3.645 3.960 0.000 0.000 0.286 241 G HA3 -0.315 3.645 3.960 0.000 0.000 0.286 241 G C 0.113 175.039 174.900 0.044 0.000 1.153 241 G CA 0.029 45.151 45.100 0.037 0.000 0.968 241 G HN 0.501 nan 8.290 nan 0.000 0.544 242 A N -0.553 122.293 122.820 0.043 0.000 2.260 242 A HA 0.699 5.019 4.320 0.000 0.000 0.314 242 A C -0.221 177.396 177.584 0.055 0.000 1.257 242 A CA 0.226 52.292 52.037 0.049 0.000 0.871 242 A CB 1.569 20.593 19.000 0.041 0.000 1.166 242 A HN 1.708 nan 8.150 nan 0.000 0.522 243 V N 3.981 123.935 119.914 0.067 0.000 2.304 243 V HA 0.484 4.604 4.120 0.000 0.000 0.278 243 V C 1.096 177.243 176.094 0.088 0.000 1.018 243 V CA 0.135 62.481 62.300 0.078 0.000 0.814 243 V CB 0.574 32.449 31.823 0.087 0.000 1.021 243 V HN 1.085 nan 8.190 nan 0.000 0.440 244 G N 3.608 112.454 108.800 0.076 0.000 3.056 244 G HA2 0.141 4.101 3.960 0.000 0.000 0.175 244 G HA3 0.141 4.101 3.960 0.000 0.000 0.175 244 G C 1.093 176.046 174.900 0.088 0.000 1.894 244 G CA 1.096 46.237 45.100 0.068 0.000 0.910 244 G HN 0.678 nan 8.290 nan 0.000 0.462 245 T N -2.292 112.292 114.554 0.050 0.000 2.958 245 T HA 0.153 4.503 4.350 0.000 0.000 0.256 245 T C 1.290 175.967 174.700 -0.038 0.000 0.983 245 T CA 0.811 62.917 62.100 0.010 0.000 0.924 245 T CB -0.143 68.695 68.868 -0.050 0.000 1.136 245 T HN 0.574 nan 8.240 nan 0.000 0.506 246 S N 2.544 118.245 115.700 0.002 0.000 3.517 246 S HA 0.614 5.084 4.470 0.000 0.000 0.284 246 S C 0.810 175.444 174.600 0.057 0.000 1.260 246 S CA -0.479 57.720 58.200 -0.002 0.000 0.975 246 S CB -0.864 62.339 63.200 0.005 0.000 1.540 246 S HN 0.791 nan 8.310 nan 0.000 0.506 247 A N 3.197 126.074 122.820 0.095 0.000 2.587 247 A HA 0.195 4.515 4.320 0.000 0.000 0.243 247 A C 0.252 177.915 177.584 0.132 0.000 0.998 247 A CA 0.134 52.321 52.037 0.250 0.000 0.872 247 A CB -0.292 18.865 19.000 0.262 0.000 0.859 247 A HN 1.152 nan 8.150 nan 0.000 0.458 248 V N 3.268 123.250 119.914 0.112 0.000 2.487 248 V HA 0.476 4.596 4.120 0.000 0.000 0.298 248 V C 0.465 176.567 176.094 0.013 0.000 1.028 248 V CA -0.216 62.114 62.300 0.050 0.000 0.860 248 V CB 1.734 33.582 31.823 0.042 0.000 0.991 248 V HN 1.064 nan 8.190 nan 0.000 0.427 249 S N 3.811 119.513 115.700 0.003 0.000 2.537 249 S HA 0.449 4.919 4.470 0.000 0.000 0.275 249 S C 1.004 175.575 174.600 -0.048 0.000 1.272 249 S CA -0.608 57.579 58.200 -0.021 0.000 1.050 249 S CB 0.786 63.982 63.200 -0.007 0.000 0.961 249 S HN 0.648 nan 8.310 nan 0.000 0.496 250 L N 4.014 125.182 121.223 -0.091 0.000 2.456 250 L HA 0.120 4.460 4.340 0.000 0.000 0.224 250 L C 1.526 178.363 176.870 -0.054 0.000 1.148 250 L CA 0.483 55.234 54.840 -0.149 0.000 0.825 250 L CB -1.073 40.841 42.059 -0.243 0.000 0.937 250 L HN 1.039 nan 8.230 nan 0.000 0.450 251 G N 1.564 110.349 108.800 -0.026 0.000 2.269 251 G HA2 -0.249 3.711 3.960 0.000 0.000 0.237 251 G HA3 -0.249 3.711 3.960 0.000 0.000 0.237 251 G C -0.485 174.423 174.900 0.014 0.000 0.761 251 G CA 0.067 45.167 45.100 0.001 0.000 1.141 251 G HN 0.246 nan 8.290 nan 0.000 0.319 252 L N 0.695 121.924 121.223 0.010 0.000 2.303 252 L HA 0.917 5.257 4.340 0.000 0.000 0.256 252 L C 0.268 177.150 176.870 0.020 0.000 1.034 252 L CA -1.212 53.642 54.840 0.023 0.000 0.832 252 L CB 2.554 44.625 42.059 0.020 0.000 1.403 252 L HN 0.329 nan 8.230 nan 0.000 0.419 253 T N 0.166 114.736 114.554 0.027 0.000 2.952 253 T HA 0.494 4.844 4.350 0.000 0.000 0.305 253 T C -0.520 174.195 174.700 0.025 0.000 1.064 253 T CA -0.468 61.647 62.100 0.025 0.000 1.008 253 T CB 1.914 70.799 68.868 0.028 0.000 1.078 253 T HN 0.661 nan 8.240 nan 0.000 0.459 254 A N 3.666 126.495 122.820 0.016 0.000 3.078 254 A HA 0.382 4.702 4.320 0.000 0.000 0.279 254 A C 0.426 178.013 177.584 0.006 0.000 1.594 254 A CA -0.657 51.376 52.037 -0.007 0.000 1.301 254 A CB -0.566 18.413 19.000 -0.035 0.000 1.162 254 A HN 0.686 nan 8.150 nan 0.000 0.585 255 N N 1.016 119.735 118.700 0.032 0.000 2.520 255 N HA 0.184 4.924 4.740 0.000 0.000 0.273 255 N C -0.875 174.677 175.510 0.071 0.000 1.155 255 N CA 0.368 53.461 53.050 0.071 0.000 0.967 255 N CB 0.546 39.065 38.487 0.053 0.000 1.092 255 N HN 0.464 nan 8.380 nan 0.000 0.457 256 Y N 0.615 120.894 120.300 -0.035 0.000 2.336 256 Y HA 0.388 4.938 4.550 0.000 0.000 0.331 256 Y C 0.685 176.611 175.900 0.044 0.000 1.211 256 Y CA -0.285 57.827 58.100 0.020 0.000 1.346 256 Y CB 0.886 39.341 38.460 -0.009 0.000 1.271 256 Y HN 0.518 nan 8.280 nan 0.000 0.538 257 A N 3.647 126.629 122.820 0.270 0.000 2.515 257 A HA 0.718 5.038 4.320 0.000 0.000 0.298 257 A C -0.961 176.766 177.584 0.238 0.000 1.059 257 A CA -1.115 51.050 52.037 0.213 0.000 0.698 257 A CB 1.301 20.364 19.000 0.106 0.000 1.289 257 A HN 0.799 nan 8.150 nan 0.000 0.404 258 R N 1.086 121.712 120.500 0.210 0.000 2.265 258 R HA 0.397 4.737 4.340 0.000 0.000 0.314 258 R C 0.637 176.978 176.300 0.069 0.000 1.053 258 R CA 0.433 56.612 56.100 0.131 0.000 0.931 258 R CB 0.844 31.201 30.300 0.096 0.000 1.024 258 R HN 0.819 nan 8.270 nan 0.000 0.457 259 T N -1.338 113.246 114.554 0.050 0.000 3.105 259 T HA 0.212 4.562 4.350 0.000 0.000 0.253 259 T C 1.079 175.788 174.700 0.015 0.000 1.047 259 T CA 0.341 62.456 62.100 0.026 0.000 0.944 259 T CB 0.673 69.556 68.868 0.025 0.000 1.016 259 T HN 0.704 nan 8.240 nan 0.000 0.544 260 G N -0.166 108.642 108.800 0.013 0.000 3.812 260 G HA2 0.420 4.380 3.960 0.000 0.000 0.149 260 G HA3 0.420 4.380 3.960 0.000 0.000 0.149 260 G C 0.844 175.741 174.900 -0.006 0.000 1.225 260 G CA -0.103 44.999 45.100 0.003 0.000 0.812 260 G HN 1.202 nan 8.290 nan 0.000 0.753 261 G N 0.155 108.948 108.800 -0.013 0.000 2.204 261 G HA2 -0.141 3.819 3.960 0.000 0.000 0.244 261 G HA3 -0.141 3.819 3.960 0.000 0.000 0.244 261 G C 0.229 175.090 174.900 -0.065 0.000 1.062 261 G CA 0.862 45.940 45.100 -0.036 0.000 0.798 261 G HN 0.920 nan 8.290 nan 0.000 0.496 262 Q N -0.302 119.455 119.800 -0.073 0.000 2.158 262 Q HA 0.503 4.843 4.340 0.000 0.000 0.306 262 Q C 0.703 176.642 176.000 -0.101 0.000 0.878 262 Q CA -0.342 55.419 55.803 -0.071 0.000 1.136 262 Q CB 0.754 29.471 28.738 -0.035 0.000 1.253 262 Q HN 0.451 nan 8.270 nan 0.000 0.441 263 V N 1.438 121.231 119.914 -0.202 0.000 2.584 263 V HA 0.094 4.214 4.120 0.000 0.000 0.303 263 V C 0.486 176.483 176.094 -0.160 0.000 1.035 263 V CA 0.951 63.096 62.300 -0.257 0.000 1.172 263 V CB 0.429 31.835 31.823 -0.695 0.000 0.896 263 V HN 0.552 nan 8.190 nan 0.000 0.486 264 T N 2.690 117.202 114.554 -0.071 0.000 2.565 264 T HA 0.727 5.077 4.350 0.000 0.000 0.253 264 T C -0.258 174.449 174.700 0.012 0.000 0.868 264 T CA -0.076 62.007 62.100 -0.029 0.000 1.213 264 T CB 1.272 70.136 68.868 -0.007 0.000 1.518 264 T HN 0.848 nan 8.240 nan 0.000 0.474 265 A N -0.243 122.599 122.820 0.036 0.000 2.305 265 A HA 0.837 5.157 4.320 0.000 0.000 0.322 265 A C 0.191 177.844 177.584 0.116 0.000 1.187 265 A CA -0.054 52.021 52.037 0.062 0.000 0.825 265 A CB 0.274 19.305 19.000 0.052 0.000 1.164 265 A HN 1.545 nan 8.150 nan 0.000 0.498 266 G N 2.014 110.894 108.800 0.134 0.000 2.158 266 G HA2 0.183 4.143 3.960 0.000 0.000 0.238 266 G HA3 0.183 4.143 3.960 0.000 0.000 0.238 266 G C -1.097 173.826 174.900 0.039 0.000 1.723 266 G CA -1.154 44.094 45.100 0.245 0.000 0.911 266 G HN 0.734 nan 8.290 nan 0.000 0.741 267 N N -0.005 118.471 118.700 -0.372 0.000 2.293 267 N HA 0.176 4.916 4.740 0.000 0.000 0.253 267 N C 0.582 175.874 175.510 -0.363 0.000 1.248 267 N CA 0.537 53.220 53.050 -0.610 0.000 0.845 267 N CB 1.492 39.244 38.487 -1.225 0.000 1.073 267 N HN 0.420 nan 8.380 nan 0.000 0.464 268 V N 1.976 121.800 119.914 -0.150 0.000 3.103 268 V HA 0.515 4.635 4.120 0.000 0.000 0.318 268 V C -0.013 176.044 176.094 -0.063 0.000 1.114 268 V CA -0.718 61.557 62.300 -0.042 0.000 1.020 268 V CB 2.169 34.018 31.823 0.043 0.000 1.085 268 V HN 0.628 nan 8.190 nan 0.000 0.446 269 Q N -0.122 119.656 119.800 -0.037 0.000 2.687 269 Q HA 0.733 5.073 4.340 0.000 0.000 0.295 269 Q C -1.371 174.609 176.000 -0.033 0.000 0.920 269 Q CA -0.514 55.266 55.803 -0.038 0.000 0.766 269 Q CB 2.337 31.063 28.738 -0.020 0.000 1.467 269 Q HN 0.776 nan 8.270 nan 0.000 0.415 270 S N 0.221 115.900 115.700 -0.036 0.000 2.578 270 S HA 0.711 5.181 4.470 0.000 0.000 0.272 270 S C -2.037 172.538 174.600 -0.041 0.000 1.145 270 S CA -0.656 57.524 58.200 -0.033 0.000 0.835 270 S CB 1.013 64.182 63.200 -0.051 0.000 1.104 270 S HN 0.568 nan 8.310 nan 0.000 0.458 271 I N 1.907 122.449 120.570 -0.047 0.000 2.595 271 I HA 0.536 4.706 4.170 0.000 0.000 0.276 271 I C -1.163 174.885 176.117 -0.115 0.000 1.109 271 I CA -0.795 60.468 61.300 -0.063 0.000 1.084 271 I CB 0.860 38.839 38.000 -0.035 0.000 1.206 271 I HN 0.323 nan 8.210 nan 0.000 0.486 272 I N 3.505 123.976 120.570 -0.165 0.000 2.499 272 I HA 0.576 4.746 4.170 0.000 0.000 0.296 272 I C 0.865 176.877 176.117 -0.175 0.000 0.992 272 I CA -0.416 60.718 61.300 -0.277 0.000 1.297 272 I CB 1.678 39.474 38.000 -0.340 0.000 1.410 272 I HN 0.722 nan 8.210 nan 0.000 0.507 273 G N 4.395 113.090 108.800 -0.174 0.000 2.744 273 G HA2 0.467 4.427 3.960 0.000 0.000 0.309 273 G HA3 0.467 4.427 3.960 0.000 0.000 0.309 273 G C -0.497 174.362 174.900 -0.069 0.000 1.328 273 G CA -0.271 44.776 45.100 -0.089 0.000 1.034 273 G HN 0.344 nan 8.290 nan 0.000 0.518 274 V N 3.372 123.273 119.914 -0.022 0.000 2.157 274 V HA 0.082 4.202 4.120 0.000 0.000 0.241 274 V C 0.925 177.071 176.094 0.087 0.000 1.349 274 V CA -0.118 62.210 62.300 0.047 0.000 1.319 274 V CB -0.844 31.071 31.823 0.152 0.000 1.421 274 V HN 0.650 nan 8.190 nan 0.000 0.501 275 T N 4.918 119.376 114.554 -0.160 0.000 2.888 275 T HA 0.313 4.663 4.350 0.000 0.000 0.301 275 T C -0.285 174.247 174.700 -0.280 0.000 1.001 275 T CA 0.503 62.437 62.100 -0.276 0.000 1.147 275 T CB 0.076 68.535 68.868 -0.681 0.000 0.931 275 T HN 0.264 nan 8.240 nan 0.000 0.541 276 F N 2.006 121.788 119.950 -0.281 0.000 2.450 276 F HA 0.542 5.069 4.527 0.000 0.000 0.332 276 F C -0.008 175.668 175.800 -0.207 0.000 1.093 276 F CA -1.141 56.703 58.000 -0.261 0.000 1.003 276 F CB 1.593 40.390 39.000 -0.339 0.000 1.151 276 F HN 0.182 nan 8.300 nan 0.000 0.474 277 V N 4.254 124.117 119.914 -0.086 0.000 2.409 277 V HA 0.368 4.488 4.120 0.000 0.000 0.291 277 V C -0.788 175.296 176.094 -0.017 0.000 1.020 277 V CA -1.049 61.277 62.300 0.043 0.000 0.848 277 V CB 0.864 32.741 31.823 0.090 0.000 0.990 277 V HN 0.519 nan 8.190 nan 0.000 0.430 278 Y N 2.410 122.772 120.300 0.103 0.000 2.458 278 Y HA 0.617 5.167 4.550 0.000 0.000 0.322 278 Y C 0.479 176.419 175.900 0.067 0.000 1.259 278 Y CA -0.451 57.703 58.100 0.090 0.000 1.302 278 Y CB 1.026 39.532 38.460 0.077 0.000 1.314 278 Y HN 0.600 nan 8.280 nan 0.000 0.509 279 Q N 0.000 119.939 119.800 0.231 0.000 2.315 279 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 279 Q CA 0.000 55.887 55.803 0.139 0.000 1.022 279 Q CB 0.000 28.796 28.738 0.096 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481