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_L 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 58.042 58.000 0.070 0.000 1.383 1 F CB 0.000 39.035 39.000 0.058 0.000 1.145 2 A N 3.106 125.637 122.820 -0.481 0.000 2.604 2 A HA 0.824 5.144 4.320 0.000 0.000 0.295 2 A C -1.736 175.730 177.584 -0.197 0.000 1.067 2 A CA -0.562 51.453 52.037 -0.036 0.000 0.683 2 A CB 1.191 20.305 19.000 0.190 0.000 1.281 2 A HN 1.074 nan 8.150 nan 0.000 0.407 3 c N 0.452 119.116 118.600 0.106 0.000 2.779 3 c HA 0.969 5.539 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 -0.667 55.788 56.329 0.209 0.000 1.652 3 c CB 1.837 44.554 42.510 0.346 0.000 2.198 3 c HN 1.135 nan 8.230 nan 0.000 0.483 4 K N -0.388 120.224 120.400 0.354 0.000 2.523 4 K HA 0.627 4.947 4.320 0.000 0.000 0.257 4 K C -0.792 176.008 176.600 0.334 0.000 0.932 4 K CA -0.161 56.318 56.287 0.320 0.000 0.812 4 K CB 1.052 33.656 32.500 0.174 0.000 1.326 4 K HN 0.547 nan 8.250 nan 0.000 0.433 5 T N 0.760 115.510 114.554 0.326 0.000 2.868 5 T HA 0.408 4.758 4.350 0.000 0.000 0.292 5 T C 1.048 175.889 174.700 0.235 0.000 1.028 5 T CA 0.066 62.319 62.100 0.255 0.000 1.059 5 T CB 0.602 69.631 68.868 0.269 0.000 0.991 5 T HN 0.715 nan 8.240 nan 0.000 0.531 6 A N 3.131 126.103 122.820 0.253 0.000 2.239 6 A HA 0.055 4.375 4.320 0.000 0.000 0.209 6 A C 1.866 179.524 177.584 0.123 0.000 1.171 6 A CA 0.655 52.816 52.037 0.206 0.000 0.768 6 A CB -0.438 18.731 19.000 0.281 0.000 0.790 6 A HN 0.808 nan 8.150 nan 0.000 0.478 7 N N -1.030 117.753 118.700 0.138 0.000 2.214 7 N HA 0.163 4.903 4.740 0.000 0.000 0.214 7 N C 1.138 176.708 175.510 0.099 0.000 1.132 7 N CA 0.974 54.092 53.050 0.114 0.000 0.856 7 N CB 0.494 39.072 38.487 0.151 0.000 1.020 7 N HN 0.478 nan 8.380 nan 0.000 0.509 8 G N -0.111 108.749 108.800 0.100 0.000 2.345 8 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 8 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 8 G C 0.227 175.193 174.900 0.109 0.000 1.058 8 G CA 0.271 45.420 45.100 0.081 0.000 0.632 8 G HN 0.379 nan 8.290 nan 0.000 0.508 9 T N 2.119 116.762 114.554 0.148 0.000 2.902 9 T HA 0.545 4.895 4.350 0.000 0.000 0.301 9 T C 0.450 175.274 174.700 0.207 0.000 1.012 9 T CA 1.028 63.228 62.100 0.168 0.000 1.151 9 T CB 1.445 70.439 68.868 0.210 0.000 0.946 9 T HN 1.580 nan 8.240 nan 0.000 0.542 10 A N 3.227 126.145 122.820 0.163 0.000 2.479 10 A HA 0.820 5.140 4.320 0.000 0.000 0.296 10 A C -0.804 176.849 177.584 0.114 0.000 1.121 10 A CA -0.918 51.231 52.037 0.186 0.000 0.743 10 A CB 1.277 20.367 19.000 0.150 0.000 1.323 10 A HN 0.812 nan 8.150 nan 0.000 0.415 11 I N 2.556 123.207 120.570 0.135 0.000 2.382 11 I HA 0.323 4.493 4.170 0.000 0.000 0.285 11 I C -2.025 174.155 176.117 0.105 0.000 1.007 11 I CA -2.008 59.308 61.300 0.027 0.000 1.142 11 I CB 1.992 39.963 38.000 -0.048 0.000 1.289 11 I HN 0.526 nan 8.210 nan 0.000 0.453 12 P HA 0.112 nan 4.420 nan 0.000 0.280 12 P C 0.115 177.393 177.300 -0.036 0.000 1.278 12 P CA -0.117 62.983 63.100 0.001 0.000 0.787 12 P CB 0.990 32.653 31.700 -0.062 0.000 1.163 13 I N -1.378 119.196 120.570 0.006 0.000 3.112 13 I HA 0.115 4.285 4.170 0.000 0.000 0.284 13 I C 1.766 177.663 176.117 -0.366 0.000 1.227 13 I CA 1.160 62.475 61.300 0.024 0.000 1.369 13 I CB -0.733 37.325 38.000 0.097 0.000 1.376 13 I HN 0.770 nan 8.210 nan 0.000 0.608 14 G N 2.828 111.206 108.800 -0.703 0.000 2.159 14 G HA2 -0.009 3.951 3.960 0.000 0.000 0.256 14 G HA3 -0.009 3.951 3.960 0.000 0.000 0.256 14 G C 0.611 174.609 174.900 -1.502 0.000 0.977 14 G CA 0.250 44.238 45.100 -1.853 0.000 0.652 14 G HN 1.673 nan 8.290 nan 0.000 0.531 15 G N -1.711 106.167 108.800 -1.535 0.000 2.568 15 G HA2 0.483 4.443 3.960 0.000 0.000 0.222 15 G HA3 0.483 4.443 3.960 0.000 0.000 0.222 15 G C 0.995 175.161 174.900 -1.224 0.000 1.321 15 G CA 0.813 44.709 45.100 -2.006 0.000 0.893 15 G HN 2.654 nan 8.290 nan 0.000 0.569 16 G N -2.337 105.990 108.800 -0.789 0.000 2.564 16 G HA2 0.750 4.710 3.960 0.000 0.000 0.139 16 G HA3 0.750 4.710 3.960 0.000 0.000 0.139 16 G C -0.269 174.398 174.900 -0.388 0.000 1.147 16 G CA 1.213 46.021 45.100 -0.488 0.000 1.031 16 G HN 2.970 nan 8.290 nan 0.000 0.482 17 S N -1.273 114.216 115.700 -0.351 0.000 2.602 17 S HA 0.847 5.317 4.470 0.000 0.000 0.301 17 S C -0.724 173.742 174.600 -0.223 0.000 1.091 17 S CA 0.548 58.564 58.200 -0.305 0.000 0.895 17 S CB 0.963 64.054 63.200 -0.181 0.000 1.090 17 S HN 2.539 nan 8.310 nan 0.000 0.449 18 A N 2.043 124.748 122.820 -0.192 0.000 2.594 18 A HA 0.851 5.171 4.320 0.000 0.000 0.295 18 A C -1.468 176.214 177.584 0.164 0.000 1.071 18 A CA -0.957 51.100 52.037 0.033 0.000 0.685 18 A CB 1.286 20.370 19.000 0.139 0.000 1.285 18 A HN 0.711 nan 8.150 nan 0.000 0.405 19 N N 0.221 119.000 118.700 0.132 0.000 2.422 19 N HA 0.476 5.216 4.740 0.000 0.000 0.266 19 N C -0.855 174.611 175.510 -0.073 0.000 1.007 19 N CA -0.168 52.854 53.050 -0.048 0.000 0.941 19 N CB 1.636 39.919 38.487 -0.340 0.000 1.115 19 N HN 0.324 nan 8.380 nan 0.000 0.492 20 V N 3.913 123.814 119.914 -0.022 0.000 2.247 20 V HA 0.149 4.269 4.120 0.000 0.000 0.262 20 V C -0.517 175.567 176.094 -0.016 0.000 1.096 20 V CA -0.646 61.681 62.300 0.045 0.000 0.895 20 V CB -1.064 30.799 31.823 0.067 0.000 1.141 20 V HN 0.565 nan 8.190 nan 0.000 0.478 21 Y N 3.414 123.805 120.300 0.152 0.000 2.604 21 Y HA 0.246 4.796 4.550 0.000 0.000 0.341 21 Y C 0.996 176.945 175.900 0.083 0.000 1.249 21 Y CA -0.555 57.622 58.100 0.128 0.000 1.926 21 Y CB -0.551 37.957 38.460 0.080 0.000 1.941 21 Y HN 0.552 nan 8.280 nan 0.000 0.426 22 V N -1.441 118.560 119.914 0.146 0.000 3.185 22 V HA 0.270 4.390 4.120 0.000 0.000 0.305 22 V C 0.352 176.493 176.094 0.078 0.000 1.090 22 V CA -1.277 61.074 62.300 0.085 0.000 1.107 22 V CB 0.828 32.662 31.823 0.019 0.000 1.061 22 V HN 0.421 nan 8.190 nan 0.000 0.480 23 N N 1.681 120.408 118.700 0.046 0.000 2.463 23 N HA 0.669 5.409 4.740 0.000 0.000 0.270 23 N C -0.766 174.746 175.510 0.004 0.000 1.205 23 N CA -0.354 52.717 53.050 0.034 0.000 0.974 23 N CB 1.352 39.853 38.487 0.024 0.000 1.197 23 N HN 0.687 nan 8.380 nan 0.000 0.504 24 L N 0.420 121.645 121.223 0.002 0.000 2.436 24 L HA 0.459 4.799 4.340 0.000 0.000 0.268 24 L C -0.082 176.779 176.870 -0.016 0.000 0.974 24 L CA -1.236 53.590 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 0.468 nan 8.230 nan 0.000 0.406 25 A N 3.679 126.478 122.820 -0.034 0.000 2.540 25 A HA 0.220 4.540 4.320 0.000 0.000 0.264 25 A C -1.700 175.885 177.584 0.002 0.000 1.080 25 A CA -0.603 51.422 52.037 -0.019 0.000 0.776 25 A CB -0.392 18.589 19.000 -0.032 0.000 1.011 25 A HN 0.612 nan 8.150 nan 0.000 0.514 26 P HA -0.010 nan 4.420 nan 0.000 0.228 26 P C -0.349 176.974 177.300 0.038 0.000 1.151 26 P CA 1.017 64.135 63.100 0.029 0.000 0.770 26 P CB 0.176 31.892 31.700 0.026 0.000 0.786 27 V N -0.293 119.641 119.914 0.032 0.000 2.498 27 V HA 0.205 4.325 4.120 0.000 0.000 0.283 27 V C -0.199 175.920 176.094 0.042 0.000 1.015 27 V CA -0.603 61.720 62.300 0.039 0.000 0.867 27 V CB 2.238 34.078 31.823 0.028 0.000 1.025 27 V HN -0.319 nan 8.190 nan 0.000 0.441 28 V N 3.627 123.582 119.914 0.068 0.000 3.113 28 V HA 0.747 4.867 4.120 0.000 0.000 0.316 28 V C -0.366 175.777 176.094 0.081 0.000 1.125 28 V CA -0.765 61.582 62.300 0.080 0.000 1.026 28 V CB 2.543 34.440 31.823 0.124 0.000 1.080 28 V HN 0.783 nan 8.190 nan 0.000 0.444 29 N N -1.062 117.683 118.700 0.074 0.000 3.157 29 N HA 0.440 5.180 4.740 0.000 0.000 0.291 29 N C -1.237 174.308 175.510 0.058 0.000 1.515 29 N CA -0.529 52.553 53.050 0.054 0.000 0.807 29 N CB 2.020 40.525 38.487 0.029 0.000 1.672 29 N HN 0.378 nan 8.380 nan 0.000 0.592 30 V N 1.676 121.611 119.914 0.035 0.000 2.475 30 V HA 0.195 4.315 4.120 0.000 0.000 0.292 30 V C 1.547 177.664 176.094 0.039 0.000 1.003 30 V CA 1.804 64.124 62.300 0.032 0.000 1.120 30 V CB -0.325 31.506 31.823 0.014 0.000 0.937 30 V HN 1.054 nan 8.190 nan 0.000 0.476 31 G N 3.645 112.477 108.800 0.054 0.000 2.527 31 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 31 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 31 G C 0.481 175.418 174.900 0.063 0.000 1.177 31 G CA 0.322 45.454 45.100 0.053 0.000 0.695 31 G HN 0.722 nan 8.290 nan 0.000 0.517 32 Q N 1.670 121.505 119.800 0.058 0.000 2.269 32 Q HA 0.244 4.584 4.340 0.000 0.000 0.300 32 Q C 0.227 176.268 176.000 0.069 0.000 1.070 32 Q CA 0.112 55.948 55.803 0.055 0.000 0.957 32 Q CB 0.025 28.790 28.738 0.045 0.000 1.131 32 Q HN 0.587 nan 8.270 nan 0.000 0.377 33 N N 2.334 121.069 118.700 0.058 0.000 2.482 33 N HA 0.094 4.834 4.740 0.000 0.000 0.260 33 N C -0.364 175.135 175.510 -0.018 0.000 1.236 33 N CA -0.173 52.905 53.050 0.045 0.000 0.938 33 N CB 0.580 39.111 38.487 0.073 0.000 1.128 33 N HN 0.449 nan 8.380 nan 0.000 0.448 34 L N 2.857 124.033 121.223 -0.078 0.000 3.154 34 L HA 0.397 4.737 4.340 0.000 0.000 0.266 34 L C -0.987 175.729 176.870 -0.256 0.000 1.300 34 L CA -0.472 54.269 54.840 -0.164 0.000 1.028 34 L CB -0.186 41.715 42.059 -0.263 0.000 1.412 34 L HN 0.245 nan 8.230 nan 0.000 0.564 35 V N 0.697 120.415 119.914 -0.326 0.000 2.877 35 V HA -0.130 3.990 4.120 0.000 0.000 0.294 35 V C 0.660 176.509 176.094 -0.408 0.000 1.280 35 V CA 0.686 62.638 62.300 -0.580 0.000 1.372 35 V CB 0.146 31.567 31.823 -0.672 0.000 0.867 35 V HN 0.191 nan 8.190 nan 0.000 0.513 36 V N 3.821 123.480 119.914 -0.426 0.000 2.384 36 V HA 0.221 4.341 4.120 0.000 0.000 0.257 36 V C -0.144 175.801 176.094 -0.249 0.000 0.969 36 V CA -0.584 61.550 62.300 -0.276 0.000 0.910 36 V CB 1.110 32.790 31.823 -0.238 0.000 1.150 36 V HN 0.981 nan 8.190 nan 0.000 0.481 37 D N 2.081 122.347 120.400 -0.223 0.000 2.351 37 D HA 0.320 4.960 4.640 0.000 0.000 0.251 37 D C 0.452 176.667 176.300 -0.141 0.000 1.137 37 D CA 0.043 53.947 54.000 -0.160 0.000 0.879 37 D CB 1.831 42.561 40.800 -0.117 0.000 1.181 37 D HN 0.274 nan 8.370 nan 0.000 0.448 38 L N 2.296 123.424 121.223 -0.158 0.000 2.766 38 L HA 0.123 4.463 4.340 0.000 0.000 0.242 38 L C 1.460 178.183 176.870 -0.246 0.000 1.136 38 L CA -0.046 54.686 54.840 -0.179 0.000 0.933 38 L CB 0.037 41.987 42.059 -0.183 0.000 1.241 38 L HN 0.403 nan 8.230 nan 0.000 0.522 39 S N -1.474 114.094 115.700 -0.219 0.000 3.227 39 S HA 0.185 4.655 4.470 0.000 0.000 0.249 39 S C 0.587 175.002 174.600 -0.308 0.000 1.322 39 S CA 0.197 58.225 58.200 -0.287 0.000 1.253 39 S CB -0.552 62.552 63.200 -0.162 0.000 1.076 39 S HN 0.318 nan 8.310 nan 0.000 0.471 40 T N 0.080 114.431 114.554 -0.339 0.000 4.053 40 T HA 0.171 4.521 4.350 0.000 0.000 0.310 40 T C 0.584 175.294 174.700 0.017 0.000 0.887 40 T CA -0.313 61.751 62.100 -0.061 0.000 0.831 40 T CB 0.172 69.047 68.868 0.011 0.000 1.144 40 T HN 0.341 nan 8.240 nan 0.000 0.735 41 Q N 0.263 119.969 119.800 -0.157 0.000 2.089 41 Q HA 0.470 4.810 4.340 0.000 0.000 0.227 41 Q C -0.178 175.759 176.000 -0.106 0.000 0.774 41 Q CA 0.423 56.205 55.803 -0.035 0.000 0.960 41 Q CB 2.035 30.735 28.738 -0.064 0.000 1.179 41 Q HN 0.501 nan 8.270 nan 0.000 0.460 42 I N 0.526 120.864 120.570 -0.387 0.000 2.680 42 I HA 0.398 4.568 4.170 0.000 0.000 0.291 42 I C -1.402 174.386 176.117 -0.549 0.000 1.244 42 I CA -0.662 60.401 61.300 -0.396 0.000 1.042 42 I CB 1.893 39.431 38.000 -0.770 0.000 1.277 42 I HN -0.230 nan 8.210 nan 0.000 0.423 43 F N 3.818 123.766 119.950 -0.004 0.000 2.588 43 F HA 0.735 5.262 4.527 0.000 0.000 0.314 43 F C -0.256 175.600 175.800 0.093 0.000 1.069 43 F CA -0.817 57.227 58.000 0.073 0.000 0.931 43 F CB 1.920 40.943 39.000 0.037 0.000 1.260 43 F HN 0.309 nan 8.300 nan 0.000 0.465 44 c N 1.395 120.195 118.600 0.333 0.000 2.994 44 c HA 0.755 5.325 4.570 0.000 0.000 0.305 44 c C -0.889 173.325 174.090 0.208 0.000 1.251 44 c CA -0.630 55.780 56.329 0.136 0.000 1.478 44 c CB 1.836 44.296 42.510 -0.084 0.000 1.922 44 c HN 0.958 nan 8.230 nan 0.000 0.472 45 H N 0.413 119.360 119.070 -0.205 0.000 2.941 45 H HA 0.593 5.149 4.556 0.000 0.000 0.344 45 H C -1.567 173.684 175.328 -0.128 0.000 1.235 45 H CA -0.802 55.193 56.048 -0.090 0.000 1.149 45 H CB 0.996 30.727 29.762 -0.052 0.000 1.885 45 H HN 0.554 nan 8.280 nan 0.000 0.558 46 N N -0.083 118.546 118.700 -0.117 0.000 2.430 46 N HA 0.144 4.884 4.740 0.000 0.000 0.292 46 N C 0.136 175.574 175.510 -0.120 0.000 1.051 46 N CA -0.263 52.753 53.050 -0.056 0.000 0.917 46 N CB 1.204 39.764 38.487 0.121 0.000 1.164 46 N HN 0.487 nan 8.380 nan 0.000 0.484 47 D N 1.344 121.724 120.400 -0.033 0.000 2.213 47 D HA -0.050 4.590 4.640 0.000 0.000 0.205 47 D C -0.229 176.129 176.300 0.096 0.000 0.961 47 D CA 1.361 55.395 54.000 0.056 0.000 0.853 47 D CB 0.217 41.147 40.800 0.217 0.000 0.967 47 D HN 0.538 nan 8.370 nan 0.000 0.496 48 Y N 0.088 120.368 120.300 -0.035 0.000 2.495 48 Y HA 0.222 4.772 4.550 0.000 0.000 0.362 48 Y C -1.694 174.178 175.900 -0.047 0.000 0.956 48 Y CA -2.161 55.907 58.100 -0.055 0.000 1.127 48 Y CB 1.272 39.667 38.460 -0.110 0.000 1.173 48 Y HN -0.069 nan 8.280 nan 0.000 0.639 49 P HA -0.166 nan 4.420 nan 0.000 0.216 49 P C 0.825 178.152 177.300 0.045 0.000 1.153 49 P CA 1.507 64.645 63.100 0.064 0.000 0.848 49 P CB 0.713 32.442 31.700 0.048 0.000 0.787 50 E N -0.257 119.960 120.200 0.029 0.000 2.097 50 E HA -0.123 4.227 4.350 0.000 0.000 0.196 50 E C 1.890 178.502 176.600 0.021 0.000 1.000 50 E CA 2.203 58.614 56.400 0.019 0.000 0.804 50 E CB -1.138 28.563 29.700 0.002 0.000 0.740 50 E HN 0.366 nan 8.360 nan 0.000 0.454 51 T N -0.909 113.657 114.554 0.020 0.000 3.026 51 T HA 0.319 4.669 4.350 0.000 0.000 0.245 51 T C 0.773 175.449 174.700 -0.040 0.000 1.004 51 T CA -0.086 62.005 62.100 -0.016 0.000 1.069 51 T CB 0.509 69.336 68.868 -0.067 0.000 1.005 51 T HN -0.066 nan 8.240 nan 0.000 0.472 52 I N 3.066 123.610 120.570 -0.044 0.000 2.412 52 I HA 0.423 4.593 4.170 0.000 0.000 0.296 52 I C -0.356 175.760 176.117 -0.002 0.000 0.987 52 I CA -0.847 60.420 61.300 -0.054 0.000 1.180 52 I CB 1.785 39.703 38.000 -0.136 0.000 1.340 52 I HN 0.072 nan 8.210 nan 0.000 0.455 53 T N 0.365 114.896 114.554 -0.039 0.000 2.812 53 T HA 0.393 4.743 4.350 0.000 0.000 0.282 53 T C -0.673 173.870 174.700 -0.262 0.000 0.990 53 T CA -0.909 61.165 62.100 -0.043 0.000 0.960 53 T CB 1.845 70.736 68.868 0.038 0.000 0.948 53 T HN 0.349 nan 8.240 nan 0.000 0.438 54 D N 1.755 122.080 120.400 -0.124 0.000 2.175 54 D HA 0.307 4.947 4.640 0.000 0.000 0.248 54 D C -0.856 175.352 176.300 -0.152 0.000 1.047 54 D CA -0.204 53.642 54.000 -0.255 0.000 0.883 54 D CB 1.041 41.815 40.800 -0.044 0.000 1.180 54 D HN 0.485 nan 8.370 nan 0.000 0.438 55 Y N 0.674 120.946 120.300 -0.047 0.000 2.331 55 Y HA 0.380 4.930 4.550 0.000 0.000 0.338 55 Y C 0.266 176.070 175.900 -0.160 0.000 0.992 55 Y CA -0.989 57.096 58.100 -0.025 0.000 1.121 55 Y CB 1.311 39.766 38.460 -0.009 0.000 1.184 55 Y HN -0.070 nan 8.280 nan 0.000 0.469 56 V N 2.922 122.854 119.914 0.029 0.000 2.604 56 V HA 0.792 4.912 4.120 0.000 0.000 0.305 56 V C -0.049 176.164 176.094 0.200 0.000 1.043 56 V CA -0.781 61.454 62.300 -0.109 0.000 0.888 56 V CB 1.812 33.357 31.823 -0.463 0.000 0.995 56 V HN 0.897 nan 8.190 nan 0.000 0.429 57 T N 1.427 116.083 114.554 0.170 0.000 2.864 57 T HA 0.730 5.080 4.350 0.000 0.000 0.289 57 T C -1.104 173.670 174.700 0.125 0.000 1.082 57 T CA -0.758 61.405 62.100 0.105 0.000 1.009 57 T CB 1.821 70.684 68.868 -0.008 0.000 1.234 57 T HN 0.523 nan 8.240 nan 0.000 0.526 58 L N 2.254 123.318 121.223 -0.265 0.000 2.321 58 L HA 0.412 4.752 4.340 0.000 0.000 0.272 58 L C 1.652 178.464 176.870 -0.096 0.000 1.050 58 L CA -0.178 54.587 54.840 -0.125 0.000 0.893 58 L CB 0.297 42.023 42.059 -0.555 0.000 1.272 58 L HN 0.756 nan 8.230 nan 0.000 0.435 59 Q N 2.246 122.067 119.800 0.036 0.000 2.029 59 Q HA -0.173 4.167 4.340 0.000 0.000 0.209 59 Q C 0.859 176.864 176.000 0.009 0.000 0.999 59 Q CA 1.798 57.611 55.803 0.017 0.000 0.857 59 Q CB 0.222 28.995 28.738 0.059 0.000 0.926 59 Q HN 0.749 nan 8.270 nan 0.000 0.415 60 R N -2.947 117.589 120.500 0.060 0.000 3.145 60 R HA 0.518 4.858 4.340 0.000 0.000 0.253 60 R C -1.319 175.062 176.300 0.134 0.000 1.289 60 R CA 0.110 56.254 56.100 0.073 0.000 1.030 60 R CB 1.649 31.997 30.300 0.080 0.000 1.387 60 R HN 0.210 nan 8.270 nan 0.000 0.466 61 G N 0.829 109.741 108.800 0.187 0.000 1.882 61 G HA2 0.194 4.154 3.960 0.000 0.000 0.256 61 G HA3 0.194 4.154 3.960 0.000 0.000 0.256 61 G C -1.628 173.490 174.900 0.364 0.000 2.065 61 G CA -0.549 44.746 45.100 0.325 0.000 0.882 61 G HN 0.359 nan 8.290 nan 0.000 0.574 62 S N 0.413 116.308 115.700 0.324 0.000 2.462 62 S HA 0.837 5.307 4.470 0.000 0.000 0.294 62 S C 0.637 175.382 174.600 0.242 0.000 1.144 62 S CA -0.041 58.239 58.200 0.132 0.000 1.088 62 S CB 1.839 65.070 63.200 0.053 0.000 1.009 62 S HN 1.457 nan 8.310 nan 0.000 0.484 63 A N 2.612 125.357 122.820 -0.125 0.000 2.293 63 A HA 0.811 5.131 4.320 0.000 0.000 0.302 63 A C -1.189 176.304 177.584 -0.151 0.000 1.119 63 A CA -0.278 51.800 52.037 0.067 0.000 0.823 63 A CB 0.256 19.130 19.000 -0.211 0.000 1.097 63 A HN 0.743 nan 8.150 nan 0.000 0.491 64 Y N -0.404 119.926 120.300 0.050 0.000 2.705 64 Y HA 0.587 5.137 4.550 0.000 0.000 0.332 64 Y C 1.383 177.313 175.900 0.050 0.000 1.157 64 Y CA -0.242 57.873 58.100 0.026 0.000 1.091 64 Y CB 0.395 38.855 38.460 -0.000 0.000 1.301 64 Y HN 1.277 nan 8.280 nan 0.000 0.488 65 G N 0.818 109.749 108.800 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 1.469 176.459 174.900 0.150 0.000 1.364 65 G CA 1.118 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 -1.196 107.705 108.800 0.168 0.000 2.596 66 G HA2 -0.121 3.839 3.960 0.000 0.000 0.223 66 G HA3 -0.121 3.839 3.960 0.000 0.000 0.223 66 G C 1.814 176.924 174.900 0.351 0.000 1.120 66 G CA 2.399 47.632 45.100 0.221 0.000 0.752 66 G HN 1.072 nan 8.290 nan 0.000 0.596 67 V N 0.328 120.449 119.914 0.344 0.000 2.379 67 V HA -0.024 4.096 4.120 0.000 0.000 0.245 67 V C 2.472 178.740 176.094 0.290 0.000 1.044 67 V CA 1.332 63.889 62.300 0.429 0.000 1.036 67 V CB -0.233 31.753 31.823 0.272 0.000 0.664 67 V HN 0.362 nan 8.190 nan 0.000 0.453 68 L N 1.057 122.367 121.223 0.146 0.000 2.642 68 L HA -0.031 4.309 4.340 0.000 0.000 0.236 68 L C 1.639 178.516 176.870 0.011 0.000 1.169 68 L CA 1.961 56.813 54.840 0.021 0.000 0.851 68 L CB -0.371 41.662 42.059 -0.042 0.000 0.968 68 L HN 0.516 nan 8.230 nan 0.000 0.453 69 S N -4.371 111.354 115.700 0.041 0.000 2.904 69 S HA 0.251 4.721 4.470 0.000 0.000 0.260 69 S C 0.774 175.320 174.600 -0.090 0.000 1.000 69 S CA -0.462 57.727 58.200 -0.020 0.000 1.274 69 S CB -0.405 62.785 63.200 -0.017 0.000 1.196 69 S HN 0.391 nan 8.310 nan 0.000 0.678 70 N N 0.342 118.949 118.700 -0.154 0.000 2.118 70 N HA 0.404 5.144 4.740 0.000 0.000 0.226 70 N C -1.532 173.385 175.510 -0.987 0.000 1.305 70 N CA 0.232 52.935 53.050 -0.579 0.000 0.890 70 N CB 1.103 39.115 38.487 -0.791 0.000 1.118 70 N HN 0.378 nan 8.380 nan 0.000 0.511 71 F N 0.544 120.511 119.950 0.029 0.000 2.608 71 F HA 0.284 4.811 4.527 0.000 0.000 0.309 71 F C 0.072 175.896 175.800 0.040 0.000 1.103 71 F CA -1.277 56.748 58.000 0.042 0.000 0.954 71 F CB 1.453 40.492 39.000 0.065 0.000 1.267 71 F HN -0.218 nan 8.300 nan 0.000 0.444 72 S N 1.007 116.834 115.700 0.212 0.000 2.423 72 S HA 0.868 5.338 4.470 0.000 0.000 0.317 72 S C -0.306 174.398 174.600 0.173 0.000 1.065 72 S CA -0.295 57.988 58.200 0.137 0.000 1.111 72 S CB 0.763 64.012 63.200 0.082 0.000 0.968 72 S HN 1.095 nan 8.310 nan 0.000 0.474 73 G N 1.814 110.727 108.800 0.188 0.000 2.694 73 G HA2 0.775 4.735 3.960 0.000 0.000 0.290 73 G HA3 0.775 4.735 3.960 0.000 0.000 0.290 73 G C -0.540 174.512 174.900 0.254 0.000 1.386 73 G CA -0.495 44.743 45.100 0.231 0.000 0.872 73 G HN 0.904 nan 8.290 nan 0.000 0.475 74 T N -3.149 111.557 114.554 0.252 0.000 2.807 74 T HA 0.761 5.111 4.350 0.000 0.000 0.277 74 T C -1.025 173.828 174.700 0.255 0.000 1.006 74 T CA -0.974 61.271 62.100 0.241 0.000 1.006 74 T CB 1.715 70.657 68.868 0.124 0.000 1.274 74 T HN 1.205 nan 8.240 nan 0.000 0.569 75 V N 0.533 120.572 119.914 0.209 0.000 2.531 75 V HA 0.602 4.722 4.120 0.000 0.000 0.301 75 V C -0.708 175.471 176.094 0.141 0.000 1.034 75 V CA -0.978 61.396 62.300 0.124 0.000 0.865 75 V CB 1.556 33.413 31.823 0.058 0.000 0.995 75 V HN 1.021 nan 8.190 nan 0.000 0.424 76 K N 5.880 126.341 120.400 0.101 0.000 2.262 76 K HA 0.297 4.617 4.320 0.000 0.000 0.282 76 K C -1.749 174.910 176.600 0.099 0.000 1.066 76 K CA -0.441 55.861 56.287 0.025 0.000 0.901 76 K CB 0.608 33.038 32.500 -0.116 0.000 1.089 76 K HN 0.742 nan 8.250 nan 0.000 0.476 77 Y N 4.064 124.379 120.300 0.026 0.000 2.686 77 Y HA 0.142 4.692 4.550 0.000 0.000 0.331 77 Y C -0.544 175.363 175.900 0.012 0.000 0.996 77 Y CA -0.291 57.785 58.100 -0.041 0.000 1.293 77 Y CB 0.598 39.013 38.460 -0.075 0.000 1.092 77 Y HN 0.820 nan 8.280 nan 0.000 0.524 78 S N 3.995 119.463 115.700 -0.386 0.000 3.681 78 S HA -0.104 4.366 4.470 0.000 0.000 0.473 78 S C 1.124 175.651 174.600 -0.121 0.000 0.830 78 S CA 1.501 59.516 58.200 -0.309 0.000 1.355 78 S CB -1.429 61.486 63.200 -0.474 0.000 0.892 78 S HN 2.218 nan 8.310 nan 0.000 0.649 79 G N 1.796 110.539 108.800 -0.096 0.000 2.990 79 G HA2 -0.327 3.633 3.960 0.000 0.000 0.225 79 G HA3 -0.327 3.633 3.960 0.000 0.000 0.225 79 G C 0.484 175.335 174.900 -0.082 0.000 1.304 79 G CA 0.537 45.592 45.100 -0.076 0.000 0.816 79 G HN 1.666 nan 8.290 nan 0.000 0.528 80 S N 0.632 116.307 115.700 -0.042 0.000 2.652 80 S HA 0.697 5.167 4.470 0.000 0.000 0.270 80 S C 0.153 174.663 174.600 -0.150 0.000 1.243 80 S CA 0.304 58.421 58.200 -0.137 0.000 0.999 80 S CB 1.585 64.679 63.200 -0.178 0.000 0.973 80 S HN 0.852 nan 8.310 nan 0.000 0.544 81 S N 0.964 116.448 115.700 -0.360 0.000 2.513 81 S HA 0.708 5.178 4.470 0.000 0.000 0.299 81 S C -1.573 172.780 174.600 -0.412 0.000 1.087 81 S CA -0.605 57.460 58.200 -0.225 0.000 1.012 81 S CB 0.703 63.789 63.200 -0.189 0.000 1.044 81 S HN 0.574 nan 8.310 nan 0.000 0.485 82 Y N 0.106 120.417 120.300 0.019 0.000 2.545 82 Y HA 0.485 5.035 4.550 0.000 0.000 0.348 82 Y C -2.777 173.162 175.900 0.065 0.000 1.002 82 Y CA -2.691 55.428 58.100 0.032 0.000 1.039 82 Y CB 0.750 39.225 38.460 0.026 0.000 1.271 82 Y HN 0.396 nan 8.280 nan 0.000 0.467 83 P HA -0.011 nan 4.420 nan 0.000 0.264 83 P C -1.038 176.388 177.300 0.210 0.000 1.193 83 P CA 0.507 63.700 63.100 0.155 0.000 0.763 83 P CB 0.173 31.927 31.700 0.091 0.000 0.810 84 F N 5.724 125.710 119.950 0.061 0.000 2.493 84 F HA 0.555 5.082 4.527 0.000 0.000 0.329 84 F C -2.545 173.278 175.800 0.039 0.000 1.126 84 F CA -3.246 54.783 58.000 0.048 0.000 0.937 84 F CB 1.073 40.106 39.000 0.056 0.000 1.146 84 F HN 0.217 nan 8.300 nan 0.000 0.442 85 P HA 0.042 nan 4.420 nan 0.000 0.263 85 P C -0.578 176.678 177.300 -0.073 0.000 1.175 85 P CA 0.202 62.955 63.100 -0.578 0.000 0.761 85 P CB 0.315 31.751 31.700 -0.440 0.000 0.794 86 T N -1.062 113.559 114.554 0.113 0.000 2.930 86 T HA 0.181 4.531 4.350 0.000 0.000 0.306 86 T C 1.026 175.740 174.700 0.024 0.000 1.045 86 T CA 0.101 62.255 62.100 0.091 0.000 1.134 86 T CB 0.141 69.052 68.868 0.072 0.000 0.961 86 T HN 0.518 nan 8.240 nan 0.000 0.545 87 T N -0.972 113.594 114.554 0.021 0.000 3.044 87 T HA 0.446 4.796 4.350 0.000 0.000 0.260 87 T C 0.337 175.037 174.700 -0.000 0.000 1.019 87 T CA -0.465 61.638 62.100 0.005 0.000 0.921 87 T CB 0.018 68.892 68.868 0.010 0.000 1.053 87 T HN 0.630 nan 8.240 nan 0.000 0.533 88 S N 0.373 116.064 115.700 -0.014 0.000 2.636 88 S HA 0.393 4.863 4.470 0.000 0.000 0.268 88 S C -1.683 172.865 174.600 -0.085 0.000 1.159 88 S CA -1.117 57.062 58.200 -0.035 0.000 0.815 88 S CB 2.011 65.197 63.200 -0.022 0.000 1.130 88 S HN 0.431 nan 8.310 nan 0.000 0.471 89 E N 2.366 122.512 120.200 -0.090 0.000 2.130 89 E HA 0.357 4.707 4.350 0.000 0.000 0.284 89 E C 0.311 176.790 176.600 -0.201 0.000 1.018 89 E CA -0.441 55.882 56.400 -0.127 0.000 0.817 89 E CB 0.562 30.219 29.700 -0.072 0.000 1.078 89 E HN 0.671 nan 8.360 nan 0.000 0.396 90 T N 2.427 116.764 114.554 -0.362 0.000 2.663 90 T HA 0.113 4.463 4.350 0.000 0.000 0.325 90 T C -1.923 172.652 174.700 -0.208 0.000 1.059 90 T CA -1.127 60.684 62.100 -0.481 0.000 1.039 90 T CB 0.287 68.667 68.868 -0.813 0.000 0.996 90 T HN 0.305 nan 8.240 nan 0.000 0.539 91 P HA 0.172 nan 4.420 nan 0.000 0.302 91 P C -0.395 176.954 177.300 0.081 0.000 1.301 91 P CA -0.301 62.820 63.100 0.034 0.000 0.770 91 P CB 0.202 31.967 31.700 0.107 0.000 1.458 92 R N -1.436 119.118 120.500 0.090 0.000 2.534 92 R HA 0.640 4.980 4.340 0.000 0.000 0.301 92 R C -1.754 174.658 176.300 0.187 0.000 0.961 92 R CA -0.890 55.285 56.100 0.126 0.000 0.871 92 R CB 0.867 31.163 30.300 -0.007 0.000 1.170 92 R HN -0.000 nan 8.270 nan 0.000 0.446 93 V N 4.558 124.649 119.914 0.295 0.000 2.350 93 V HA 0.186 4.306 4.120 0.000 0.000 0.276 93 V C 0.547 176.911 176.094 0.450 0.000 1.028 93 V CA -0.858 61.633 62.300 0.319 0.000 0.860 93 V CB 1.335 33.371 31.823 0.354 0.000 0.990 93 V HN 0.694 nan 8.190 nan 0.000 0.453 94 V N 3.419 123.567 119.914 0.390 0.000 2.585 94 V HA 0.377 4.497 4.120 0.000 0.000 0.296 94 V C -0.830 175.574 176.094 0.516 0.000 1.035 94 V CA -0.032 62.541 62.300 0.457 0.000 1.084 94 V CB -0.039 31.982 31.823 0.331 0.000 0.953 94 V HN 0.624 nan 8.190 nan 0.000 0.483 95 Y N 4.395 124.827 120.300 0.220 0.000 2.361 95 Y HA 0.554 5.104 4.550 0.000 0.000 0.337 95 Y C 0.427 176.432 175.900 0.175 0.000 0.965 95 Y CA -1.307 56.933 58.100 0.232 0.000 1.091 95 Y CB 2.027 40.731 38.460 0.407 0.000 1.182 95 Y HN 0.987 nan 8.280 nan 0.000 0.450 96 N N 1.348 120.155 118.700 0.179 0.000 3.111 96 N HA 0.431 5.171 4.740 0.000 0.000 0.200 96 N C -1.779 173.775 175.510 0.073 0.000 1.464 96 N CA -0.528 52.600 53.050 0.130 0.000 0.758 96 N CB 0.857 39.412 38.487 0.112 0.000 1.548 96 N HN 0.266 nan 8.380 nan 0.000 0.595 97 S N 0.531 116.273 115.700 0.070 0.000 2.586 97 S HA 0.242 4.712 4.470 0.000 0.000 0.296 97 S C 0.693 175.346 174.600 0.088 0.000 1.120 97 S CA -0.845 57.387 58.200 0.052 0.000 0.927 97 S CB 1.658 64.873 63.200 0.024 0.000 1.114 97 S HN 0.378 nan 8.310 nan 0.000 0.453 98 R N 0.787 121.339 120.500 0.087 0.000 2.159 98 R HA -0.055 4.285 4.340 0.000 0.000 0.237 98 R C 0.537 176.953 176.300 0.194 0.000 1.131 98 R CA 0.961 57.165 56.100 0.172 0.000 0.982 98 R CB -0.694 29.660 30.300 0.091 0.000 0.868 98 R HN 0.597 nan 8.270 nan 0.000 0.453 99 T N 1.773 116.375 114.554 0.081 0.000 2.918 99 T HA 0.049 4.399 4.350 0.000 0.000 0.302 99 T C 0.252 174.979 174.700 0.045 0.000 1.045 99 T CA -0.291 61.820 62.100 0.018 0.000 1.114 99 T CB 1.030 69.896 68.868 -0.004 0.000 0.965 99 T HN 0.032 nan 8.240 nan 0.000 0.540 100 D N 1.694 122.084 120.400 -0.018 0.000 2.360 100 D HA 0.323 4.963 4.640 0.000 0.000 0.242 100 D C 0.216 176.573 176.300 0.096 0.000 1.184 100 D CA 0.088 54.116 54.000 0.046 0.000 0.930 100 D CB 0.880 41.661 40.800 -0.032 0.000 1.161 100 D HN 0.386 nan 8.370 nan 0.000 0.447 101 K N 0.601 121.119 120.400 0.197 0.000 2.546 101 K HA 0.418 4.738 4.320 0.000 0.000 0.264 101 K C -2.997 173.779 176.600 0.294 0.000 0.937 101 K CA -1.665 54.713 56.287 0.151 0.000 0.833 101 K CB 2.329 34.724 32.500 -0.175 0.000 1.378 101 K HN -0.019 nan 8.250 nan 0.000 0.432 102 P HA 0.089 nan 4.420 nan 0.000 0.277 102 P C -1.446 175.929 177.300 0.126 0.000 1.240 102 P CA -0.287 62.708 63.100 -0.175 0.000 0.798 102 P CB 0.327 31.882 31.700 -0.242 0.000 0.979 103 W N 5.890 127.103 121.300 -0.146 0.000 2.367 103 W HA 0.268 4.928 4.660 0.000 0.000 0.329 103 W C -1.869 174.619 176.519 -0.052 0.000 1.066 103 W CA -2.877 54.486 57.345 0.031 0.000 1.435 103 W CB -0.129 29.299 29.460 -0.054 0.000 1.296 103 W HN 0.309 nan 8.180 nan 0.000 0.401 104 P HA -0.098 nan 4.420 nan 0.000 0.219 104 P C -0.585 176.488 177.300 -0.377 0.000 1.501 104 P CA 0.687 63.624 63.100 -0.271 0.000 1.124 104 P CB -0.249 31.239 31.700 -0.354 0.000 1.848 105 V N 1.957 121.679 119.914 -0.320 0.000 2.380 105 V HA 0.586 4.706 4.120 0.000 0.000 0.286 105 V C 0.191 176.172 176.094 -0.187 0.000 1.015 105 V CA -0.802 61.310 62.300 -0.314 0.000 0.834 105 V CB 1.647 33.072 31.823 -0.664 0.000 1.009 105 V HN 0.408 nan 8.190 nan 0.000 0.428 106 A N 5.394 128.178 122.820 -0.060 0.000 2.343 106 A HA 0.894 5.214 4.320 0.000 0.000 0.316 106 A C -1.194 176.450 177.584 0.099 0.000 1.104 106 A CA -0.556 51.495 52.037 0.025 0.000 0.768 106 A CB 1.294 20.436 19.000 0.238 0.000 1.213 106 A HN 0.617 nan 8.150 nan 0.000 0.456 107 L N 2.186 123.329 121.223 -0.133 0.000 2.292 107 L HA 0.441 4.781 4.340 0.000 0.000 0.284 107 L C -1.077 175.668 176.870 -0.208 0.000 1.065 107 L CA 0.173 54.918 54.840 -0.159 0.000 0.806 107 L CB 0.451 42.303 42.059 -0.345 0.000 1.175 107 L HN 0.612 nan 8.230 nan 0.000 0.431 108 Y N 4.605 124.860 120.300 -0.075 0.000 2.747 108 Y HA 0.417 4.967 4.550 0.000 0.000 0.362 108 Y C -0.017 175.892 175.900 0.014 0.000 1.026 108 Y CA -0.703 57.378 58.100 -0.032 0.000 1.135 108 Y CB 0.129 38.579 38.460 -0.016 0.000 1.175 108 Y HN 0.354 nan 8.280 nan 0.000 0.643 109 L N 1.059 122.301 121.223 0.030 0.000 2.475 109 L HA 0.642 4.982 4.340 0.000 0.000 0.253 109 L C 0.249 177.183 176.870 0.107 0.000 1.198 109 L CA -0.228 54.651 54.840 0.065 0.000 0.814 109 L CB 0.693 42.659 42.059 -0.156 0.000 1.134 109 L HN 0.265 nan 8.230 nan 0.000 0.478 110 T N -0.288 114.436 114.554 0.282 0.000 3.041 110 T HA 0.331 4.681 4.350 0.000 0.000 0.321 110 T C -2.722 172.276 174.700 0.497 0.000 1.184 110 T CA -1.011 61.281 62.100 0.320 0.000 1.050 110 T CB 2.221 71.200 68.868 0.185 0.000 1.159 110 T HN 0.250 nan 8.240 nan 0.000 0.469 111 P HA 0.314 nan 4.420 nan 0.000 0.271 111 P C -0.669 176.608 177.300 -0.038 0.000 1.218 111 P CA -0.527 62.616 63.100 0.071 0.000 0.780 111 P CB 0.442 32.205 31.700 0.105 0.000 0.901 112 V N -0.494 119.317 119.914 -0.172 0.000 2.628 112 V HA 0.352 4.472 4.120 0.000 0.000 0.306 112 V C 1.263 177.297 176.094 -0.100 0.000 1.045 112 V CA -0.468 61.770 62.300 -0.103 0.000 0.905 112 V CB 1.241 32.999 31.823 -0.108 0.000 0.997 112 V HN 0.453 nan 8.190 nan 0.000 0.436 113 S N 2.768 118.433 115.700 -0.057 0.000 2.406 113 S HA -0.220 4.250 4.470 0.000 0.000 0.242 113 S C 1.423 175.989 174.600 -0.057 0.000 1.079 113 S CA 2.416 60.590 58.200 -0.044 0.000 1.133 113 S CB -0.582 62.599 63.200 -0.031 0.000 1.005 113 S HN 1.388 nan 8.310 nan 0.000 0.443 114 S N 1.335 116.993 115.700 -0.070 0.000 3.988 114 S HA 0.549 5.019 4.470 0.000 0.000 0.180 114 S C -0.214 174.326 174.600 -0.100 0.000 1.242 114 S CA -0.103 58.054 58.200 -0.071 0.000 0.947 114 S CB -0.579 62.580 63.200 -0.068 0.000 1.519 114 S HN 0.554 nan 8.310 nan 0.000 0.439 115 A N 0.838 123.603 122.820 -0.092 0.000 2.437 115 A HA 0.786 5.106 4.320 0.000 0.000 0.293 115 A C 0.710 178.261 177.584 -0.056 0.000 1.038 115 A CA -0.472 51.498 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 0.530 nan 8.150 nan 0.000 0.409 116 G N 1.072 109.851 108.800 -0.035 0.000 2.624 116 G HA2 0.405 4.365 3.960 0.000 0.000 0.216 116 G HA3 0.405 4.365 3.960 0.000 0.000 0.216 116 G C 0.863 175.765 174.900 0.005 0.000 1.274 116 G CA 1.344 46.440 45.100 -0.007 0.000 0.856 116 G HN 1.740 nan 8.290 nan 0.000 0.555 117 G N -1.185 107.624 108.800 0.015 0.000 3.302 117 G HA2 0.184 4.144 3.960 0.000 0.000 0.137 117 G HA3 0.184 4.144 3.960 0.000 0.000 0.137 117 G C -0.213 174.718 174.900 0.052 0.000 1.353 117 G CA 0.507 45.626 45.100 0.032 0.000 0.965 117 G HN 0.395 nan 8.290 nan 0.000 0.564 118 V N 3.576 123.521 119.914 0.051 0.000 2.070 118 V HA 0.392 4.512 4.120 0.000 0.000 0.239 118 V C 1.852 177.993 176.094 0.079 0.000 1.472 118 V CA 0.691 63.031 62.300 0.067 0.000 1.453 118 V CB -0.275 31.582 31.823 0.057 0.000 1.503 118 V HN 0.635 nan 8.190 nan 0.000 0.501 119 A N 4.497 127.382 122.820 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 0.210 0.000 0.818 119 A HN 0.593 nan 8.150 nan 0.000 0.443 120 I N -0.117 120.562 120.570 0.182 0.000 2.433 120 I HA 0.308 4.478 4.170 0.000 0.000 0.292 120 I C -1.015 175.171 176.117 0.116 0.000 1.001 120 I CA -0.820 60.573 61.300 0.155 0.000 1.119 120 I CB 2.052 40.137 38.000 0.143 0.000 1.289 120 I HN -0.048 nan 8.210 nan 0.000 0.438 121 K N 4.983 125.449 120.400 0.111 0.000 2.240 121 K HA 0.529 4.849 4.320 0.000 0.000 0.271 121 K C -0.220 176.446 176.600 0.109 0.000 1.018 121 K CA -0.364 55.982 56.287 0.098 0.000 0.874 121 K CB 1.695 34.249 32.500 0.091 0.000 1.098 121 K HN 0.654 nan 8.250 nan 0.000 0.458 122 A N 2.082 124.961 122.820 0.098 0.000 2.545 122 A HA 0.410 4.730 4.320 0.000 0.000 0.253 122 A C 1.223 178.879 177.584 0.119 0.000 1.074 122 A CA 1.097 53.199 52.037 0.108 0.000 0.760 122 A CB -0.848 18.200 19.000 0.081 0.000 1.005 122 A HN 0.972 nan 8.150 nan 0.000 0.506 123 G N 1.436 110.338 108.800 0.169 0.000 2.192 123 G HA2 -0.054 3.906 3.960 0.000 0.000 0.193 123 G HA3 -0.054 3.906 3.960 0.000 0.000 0.193 123 G C 0.356 175.418 174.900 0.271 0.000 0.999 123 G CA 0.463 45.663 45.100 0.167 0.000 0.659 123 G HN 2.083 nan 8.290 nan 0.000 0.503 124 S N -0.041 115.837 115.700 0.297 0.000 2.608 124 S HA 0.764 5.234 4.470 0.000 0.000 0.291 124 S C -0.089 174.631 174.600 0.200 0.000 1.146 124 S CA -0.850 57.511 58.200 0.268 0.000 1.043 124 S CB 2.393 65.689 63.200 0.159 0.000 1.037 124 S HN 1.181 nan 8.310 nan 0.000 0.520 125 L N 3.729 124.887 121.223 -0.108 0.000 2.407 125 L HA 0.271 4.611 4.340 0.000 0.000 0.282 125 L C 0.736 177.448 176.870 -0.263 0.000 1.110 125 L CA -0.323 54.114 54.840 -0.672 0.000 0.863 125 L CB -0.639 40.923 42.059 -0.828 0.000 1.207 125 L HN 0.768 nan 8.230 nan 0.000 0.454 126 I N 4.057 124.517 120.570 -0.184 0.000 2.286 126 I HA 0.104 4.274 4.170 0.000 0.000 0.245 126 I C 1.084 177.287 176.117 0.143 0.000 1.104 126 I CA 1.157 62.469 61.300 0.020 0.000 1.397 126 I CB -1.510 36.496 38.000 0.010 0.000 1.072 126 I HN 0.712 nan 8.210 nan 0.000 0.417 127 A N -0.494 122.359 122.820 0.056 0.000 2.557 127 A HA 0.706 5.026 4.320 0.000 0.000 0.292 127 A C -1.441 176.197 177.584 0.091 0.000 1.139 127 A CA -0.390 51.807 52.037 0.267 0.000 0.665 127 A CB 1.646 20.816 19.000 0.282 0.000 1.285 127 A HN -0.209 nan 8.150 nan 0.000 0.433 128 V N 1.165 121.243 119.914 0.274 0.000 2.568 128 V HA 0.324 4.444 4.120 0.000 0.000 0.276 128 V C -1.112 175.149 176.094 0.278 0.000 1.002 128 V CA 0.005 62.422 62.300 0.196 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 5.669 127.069 121.223 0.296 0.000 2.257 129 L HA 0.568 4.908 4.340 0.000 0.000 0.290 129 L C -0.581 176.586 176.870 0.494 0.000 1.044 129 L CA -0.490 54.568 54.840 0.364 0.000 0.810 129 L CB 1.330 43.596 42.059 0.346 0.000 1.193 129 L HN 0.414 nan 8.230 nan 0.000 0.425 130 I N 4.461 125.257 120.570 0.376 0.000 2.342 130 I HA 0.288 4.458 4.170 0.000 0.000 0.291 130 I C -0.037 176.320 176.117 0.401 0.000 1.010 130 I CA 0.060 61.544 61.300 0.308 0.000 1.308 130 I CB 1.400 39.505 38.000 0.176 0.000 1.400 130 I HN 0.451 nan 8.210 nan 0.000 0.488 131 L N 6.929 128.330 121.223 0.295 0.000 2.322 131 L HA 0.656 4.996 4.340 0.000 0.000 0.279 131 L C -0.383 176.555 176.870 0.114 0.000 1.036 131 L CA -0.604 54.342 54.840 0.176 0.000 0.807 131 L CB 0.926 42.758 42.059 -0.378 0.000 1.226 131 L HN 0.641 nan 8.230 nan 0.000 0.433 132 R N 4.391 124.937 120.500 0.077 0.000 2.476 132 R HA 0.346 4.686 4.340 0.000 0.000 0.305 132 R C -1.416 174.832 176.300 -0.087 0.000 0.965 132 R CA -0.621 55.501 56.100 0.037 0.000 0.867 132 R CB 1.033 31.357 30.300 0.040 0.000 1.176 132 R HN 0.830 nan 8.270 nan 0.000 0.447 133 N N 2.214 120.840 118.700 -0.123 0.000 2.362 133 N HA 0.298 5.038 4.740 0.000 0.000 0.298 133 N C -1.768 173.603 175.510 -0.232 0.000 1.048 133 N CA -0.258 52.581 53.050 -0.352 0.000 0.858 133 N CB 2.289 40.332 38.487 -0.741 0.000 1.218 133 N HN 0.583 nan 8.380 nan 0.000 0.488 134 T N -0.544 113.872 114.554 -0.231 0.000 3.335 134 T HA 0.307 4.657 4.350 0.000 0.000 0.321 134 T C -0.571 173.979 174.700 -0.250 0.000 0.960 134 T CA -1.021 60.971 62.100 -0.180 0.000 1.034 134 T CB -0.051 68.784 68.868 -0.056 0.000 1.040 134 T HN 0.673 nan 8.240 nan 0.000 0.454 135 N N 1.877 120.400 118.700 -0.295 0.000 2.408 135 N HA 0.230 4.970 4.740 0.000 0.000 0.260 135 N C 0.323 175.659 175.510 -0.291 0.000 1.242 135 N CA -0.888 51.925 53.050 -0.394 0.000 0.959 135 N CB 0.301 38.675 38.487 -0.188 0.000 1.201 135 N HN 0.822 nan 8.380 nan 0.000 0.511 136 N N -1.686 116.847 118.700 -0.280 0.000 2.455 136 N HA 0.029 4.769 4.740 0.000 0.000 0.258 136 N C -0.479 175.071 175.510 0.067 0.000 1.158 136 N CA -0.470 52.568 53.050 -0.021 0.000 0.893 136 N CB -0.051 38.498 38.487 0.102 0.000 1.173 136 N HN 0.601 nan 8.380 nan 0.000 0.503 137 Y N 1.379 121.615 120.300 -0.106 0.000 2.638 137 Y HA 0.300 4.850 4.550 0.000 0.000 0.275 137 Y C -0.279 175.570 175.900 -0.085 0.000 1.122 137 Y CA -0.032 58.017 58.100 -0.086 0.000 1.266 137 Y CB 0.518 38.912 38.460 -0.110 0.000 1.317 137 Y HN 0.348 nan 8.280 nan 0.000 0.501 138 N N -1.895 116.678 118.700 -0.212 0.000 3.277 138 N HA 0.166 4.906 4.740 0.000 0.000 0.278 138 N C -0.737 174.667 175.510 -0.177 0.000 1.544 138 N CA -0.111 52.773 53.050 -0.276 0.000 0.869 138 N CB 0.945 39.232 38.487 -0.333 0.000 1.584 138 N HN -0.097 nan 8.380 nan 0.000 0.564 139 S N -1.055 114.543 115.700 -0.170 0.000 2.871 139 S HA 0.104 4.574 4.470 0.000 0.000 0.254 139 S C -0.706 173.770 174.600 -0.206 0.000 1.088 139 S CA -0.283 57.828 58.200 -0.149 0.000 1.166 139 S CB -1.015 62.116 63.200 -0.114 0.000 0.826 139 S HN 0.427 nan 8.310 nan 0.000 0.471 140 D N 2.851 123.084 120.400 -0.279 0.000 2.336 140 D HA 0.270 4.910 4.640 0.000 0.000 0.249 140 D C -0.797 175.165 176.300 -0.563 0.000 1.213 140 D CA 0.333 54.019 54.000 -0.524 0.000 0.870 140 D CB 0.750 41.211 40.800 -0.565 0.000 1.076 140 D HN 0.354 nan 8.370 nan 0.000 0.483 141 D N 3.884 123.949 120.400 -0.557 0.000 2.462 141 D HA 0.164 4.804 4.640 0.000 0.000 0.245 141 D C -1.065 175.115 176.300 -0.200 0.000 1.122 141 D CA -0.421 53.395 54.000 -0.305 0.000 0.864 141 D CB 0.307 41.027 40.800 -0.133 0.000 1.098 141 D HN 0.030 nan 8.370 nan 0.000 0.541 142 F N 0.785 120.739 119.950 0.006 0.000 2.594 142 F HA 0.456 4.983 4.527 0.000 0.000 0.335 142 F C 0.677 176.502 175.800 0.042 0.000 1.058 142 F CA -0.863 57.139 58.000 0.003 0.000 0.981 142 F CB 1.411 40.430 39.000 0.031 0.000 1.289 142 F HN 0.199 nan 8.300 nan 0.000 0.490 143 Q N 1.521 121.437 119.800 0.194 0.000 3.090 143 Q HA 0.267 4.607 4.340 0.000 0.000 0.241 143 Q C -1.599 174.407 176.000 0.010 0.000 0.958 143 Q CA -0.431 55.445 55.803 0.122 0.000 0.715 143 Q CB 1.042 29.812 28.738 0.053 0.000 1.298 143 Q HN 0.337 nan 8.270 nan 0.000 0.468 144 F N 1.054 120.911 119.950 -0.154 0.000 2.541 144 F HA 0.088 4.615 4.527 0.000 0.000 0.378 144 F C 0.656 176.139 175.800 -0.528 0.000 1.068 144 F CA -0.166 57.617 58.000 -0.361 0.000 1.199 144 F CB 0.208 39.008 39.000 -0.333 0.000 1.091 144 F HN 0.046 nan 8.300 nan 0.000 0.555 145 V N 2.931 122.563 119.914 -0.469 0.000 2.834 145 V HA 0.459 4.579 4.120 0.000 0.000 0.313 145 V C -0.827 174.871 176.094 -0.659 0.000 1.060 145 V CA -1.097 60.970 62.300 -0.388 0.000 0.989 145 V CB 1.733 33.453 31.823 -0.171 0.000 1.041 145 V HN 0.720 nan 8.190 nan 0.000 0.459 146 W N 1.025 122.363 121.300 0.063 0.000 3.097 146 W HA 0.525 5.185 4.660 0.000 0.000 0.335 146 W C -0.530 175.993 176.519 0.007 0.000 1.114 146 W CA -0.539 56.837 57.345 0.052 0.000 1.231 146 W CB 1.276 30.797 29.460 0.102 0.000 1.388 146 W HN 0.321 nan 8.180 nan 0.000 0.485 147 N N 3.414 122.217 118.700 0.171 0.000 2.564 147 N HA 0.295 5.035 4.740 0.000 0.000 0.248 147 N C -1.109 174.336 175.510 -0.109 0.000 0.986 147 N CA -0.510 52.514 53.050 -0.044 0.000 0.921 147 N CB 1.484 39.928 38.487 -0.072 0.000 1.136 147 N HN 0.265 nan 8.380 nan 0.000 0.509 148 I N 3.243 123.736 120.570 -0.130 0.000 2.421 148 I HA 0.089 4.259 4.170 0.000 0.000 0.291 148 I C 0.034 176.016 176.117 -0.225 0.000 1.089 148 I CA -0.021 61.213 61.300 -0.109 0.000 1.354 148 I CB -0.737 37.233 38.000 -0.051 0.000 1.413 148 I HN 0.295 nan 8.210 nan 0.000 0.513 149 Y N 4.061 124.294 120.300 -0.111 0.000 2.534 149 Y HA 0.741 5.291 4.550 0.000 0.000 0.329 149 Y C 0.447 176.364 175.900 0.030 0.000 1.154 149 Y CA -1.067 57.003 58.100 -0.050 0.000 1.192 149 Y CB 1.468 39.880 38.460 -0.080 0.000 1.275 149 Y HN 0.530 nan 8.280 nan 0.000 0.491 150 A N 1.796 124.771 122.820 0.259 0.000 2.258 150 A HA 0.352 4.672 4.320 0.000 0.000 0.316 150 A C 0.220 177.915 177.584 0.185 0.000 1.279 150 A CA -0.670 51.472 52.037 0.175 0.000 0.876 150 A CB 0.231 19.305 19.000 0.123 0.000 1.170 150 A HN 0.914 nan 8.150 nan 0.000 0.520 151 N N 1.520 120.317 118.700 0.160 0.000 2.300 151 N HA -0.081 4.659 4.740 0.000 0.000 0.179 151 N C 0.638 176.198 175.510 0.083 0.000 1.016 151 N CA 0.900 54.025 53.050 0.124 0.000 0.876 151 N CB 0.188 38.737 38.487 0.104 0.000 0.979 151 N HN 0.906 nan 8.380 nan 0.000 0.432 152 N N 0.357 119.103 118.700 0.076 0.000 2.867 152 N HA 0.158 4.898 4.740 0.000 0.000 0.326 152 N C -1.269 174.281 175.510 0.067 0.000 1.355 152 N CA -0.156 52.930 53.050 0.060 0.000 0.830 152 N CB 0.294 38.808 38.487 0.046 0.000 1.152 152 N HN -0.293 nan 8.380 nan 0.000 0.569 153 D N -0.247 120.189 120.400 0.059 0.000 2.479 153 D HA 0.335 4.975 4.640 0.000 0.000 0.246 153 D C -0.727 175.613 176.300 0.067 0.000 1.336 153 D CA -0.387 53.654 54.000 0.068 0.000 0.967 153 D CB 1.923 42.762 40.800 0.064 0.000 1.275 153 D HN 0.279 nan 8.370 nan 0.000 0.577 154 V N 1.670 121.632 119.914 0.080 0.000 2.963 154 V HA 0.310 4.430 4.120 0.000 0.000 0.306 154 V C 0.396 176.553 176.094 0.105 0.000 1.077 154 V CA -0.200 62.152 62.300 0.087 0.000 1.124 154 V CB 1.309 33.195 31.823 0.104 0.000 0.987 154 V HN 0.277 nan 8.190 nan 0.000 0.487 155 V N 3.481 123.451 119.914 0.094 0.000 2.656 155 V HA 0.382 4.502 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 -0.579 61.769 62.300 0.081 0.000 0.893 155 V CB 2.144 34.000 31.823 0.055 0.000 0.999 155 V HN 0.560 nan 8.190 nan 0.000 0.426 156 V N 5.534 125.491 119.914 0.071 0.000 2.217 156 V HA 0.269 4.389 4.120 0.000 0.000 0.264 156 V C -2.369 173.741 176.094 0.027 0.000 1.107 156 V CA -1.929 60.403 62.300 0.053 0.000 0.913 156 V CB 0.755 32.587 31.823 0.014 0.000 1.153 156 V HN 0.750 nan 8.190 nan 0.000 0.469 157 P HA -0.110 nan 4.420 nan 0.000 0.249 157 P C 0.615 177.913 177.300 -0.003 0.000 1.140 157 P CA 0.837 63.943 63.100 0.010 0.000 0.803 157 P CB 0.021 31.725 31.700 0.007 0.000 0.745 158 T N 3.662 118.214 114.554 -0.003 0.000 2.765 158 T HA 0.279 4.629 4.350 0.000 0.000 0.284 158 T C 0.927 175.606 174.700 -0.034 0.000 0.946 158 T CA 0.049 62.145 62.100 -0.007 0.000 1.185 158 T CB -0.402 68.471 68.868 0.009 0.000 0.887 158 T HN 0.387 nan 8.240 nan 0.000 0.532 159 G N 3.341 112.117 108.800 -0.039 0.000 2.543 159 G HA2 0.588 4.548 3.960 0.000 0.000 0.290 159 G HA3 0.588 4.548 3.960 0.000 0.000 0.290 159 G C 0.508 175.336 174.900 -0.120 0.000 1.310 159 G CA -0.470 44.583 45.100 -0.078 0.000 1.025 159 G HN 1.009 nan 8.290 nan 0.000 0.502 160 G N -1.775 106.913 108.800 -0.187 0.000 2.491 160 G HA2 0.325 4.285 3.960 0.000 0.000 0.238 160 G HA3 0.325 4.285 3.960 0.000 0.000 0.238 160 G C 0.152 175.042 174.900 -0.016 0.000 1.277 160 G CA -0.148 44.800 45.100 -0.253 0.000 0.851 160 G HN 0.714 nan 8.290 nan 0.000 0.573 161 c N 1.848 120.565 118.600 0.195 0.000 2.566 161 c HA 0.139 4.709 4.570 0.000 0.000 0.393 161 c C 0.835 174.883 174.090 -0.069 0.000 1.309 161 c CA -0.672 55.735 56.329 0.130 0.000 1.801 161 c CB -0.061 42.564 42.510 0.193 0.000 2.493 161 c HN 0.802 nan 8.230 nan 0.000 0.575 162 D N 2.627 122.950 120.400 -0.128 0.000 2.356 162 D HA 0.076 4.716 4.640 0.000 0.000 0.272 162 D C 0.064 176.000 176.300 -0.606 0.000 1.337 162 D CA 0.209 54.044 54.000 -0.274 0.000 0.970 162 D CB 0.506 41.272 40.800 -0.058 0.000 1.092 162 D HN 0.385 nan 8.370 nan 0.000 0.516 163 V N 4.226 123.852 119.914 -0.479 0.000 2.223 163 V HA 0.089 4.209 4.120 0.000 0.000 0.249 163 V C 0.411 176.265 176.094 -0.400 0.000 1.233 163 V CA -0.387 61.570 62.300 -0.571 0.000 1.131 163 V CB 0.113 31.480 31.823 -0.761 0.000 1.298 163 V HN 0.468 nan 8.190 nan 0.000 0.498 164 S N 3.995 119.456 115.700 -0.398 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 -0.147 0.000 1.216 164 S CA -0.114 57.961 58.200 -0.208 0.000 1.055 164 S CB 1.069 64.207 63.200 -0.104 0.000 0.939 164 S HN 0.875 nan 8.310 nan 0.000 0.494 165 A N 3.851 126.605 122.820 -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 -0.625 51.363 52.037 -0.081 0.000 0.933 165 A CB 0.713 19.664 19.000 -0.082 0.000 1.387 165 A HN 0.645 nan 8.150 nan 0.000 0.487 166 R N -0.956 119.520 120.500 -0.039 0.000 2.064 166 R HA 0.259 4.599 4.340 0.000 0.000 0.210 166 R C 0.157 176.442 176.300 -0.025 0.000 1.221 166 R CA 1.369 57.453 56.100 -0.026 0.000 1.055 166 R CB -0.463 29.825 30.300 -0.020 0.000 0.946 166 R HN 0.850 nan 8.270 nan 0.000 0.459 167 D N -1.705 118.679 120.400 -0.027 0.000 2.093 167 D HA -0.008 4.632 4.640 0.000 0.000 0.067 167 D C -1.223 175.061 176.300 -0.027 0.000 1.444 167 D CA 0.410 54.395 54.000 -0.025 0.000 1.102 167 D CB 0.308 41.096 40.800 -0.019 0.000 2.831 167 D HN -0.118 nan 8.370 nan 0.000 0.196 168 V N 2.211 122.111 119.914 -0.024 0.000 2.637 168 V HA 0.410 4.530 4.120 0.000 0.000 0.274 168 V C -1.091 174.989 176.094 -0.024 0.000 1.004 168 V CA -0.197 62.087 62.300 -0.027 0.000 0.894 168 V CB 0.946 32.754 31.823 -0.025 0.000 1.046 168 V HN 0.367 nan 8.190 nan 0.000 0.467 169 T N 6.210 120.749 114.554 -0.025 0.000 2.666 169 T HA 0.044 4.394 4.350 0.000 0.000 0.265 169 T C 0.515 175.204 174.700 -0.018 0.000 1.009 169 T CA 0.520 62.609 62.100 -0.019 0.000 1.238 169 T CB 0.159 69.015 68.868 -0.021 0.000 0.969 169 T HN 0.629 nan 8.240 nan 0.000 0.515 170 V N 4.977 124.886 119.914 -0.008 0.000 2.096 170 V HA 0.083 4.203 4.120 0.000 0.000 0.259 170 V C 1.449 177.552 176.094 0.017 0.000 1.420 170 V CA -0.304 61.994 62.300 -0.004 0.000 1.336 170 V CB -0.099 31.721 31.823 -0.005 0.000 1.394 170 V HN 0.952 nan 8.190 nan 0.000 0.494 171 T N 3.449 118.019 114.554 0.027 0.000 4.647 171 T HA 0.091 4.441 4.350 0.000 0.000 0.224 171 T C 1.304 176.090 174.700 0.143 0.000 0.928 171 T CA 0.160 62.311 62.100 0.085 0.000 0.969 171 T CB -0.639 68.288 68.868 0.099 0.000 1.425 171 T HN 0.604 nan 8.240 nan 0.000 1.045 172 L N 3.591 124.865 121.223 0.084 0.000 2.191 172 L HA 0.172 4.512 4.340 0.000 0.000 0.212 172 L C -0.988 175.931 176.870 0.082 0.000 1.103 172 L CA 0.107 54.991 54.840 0.074 0.000 0.769 172 L CB -0.783 41.292 42.059 0.027 0.000 0.908 172 L HN 0.442 nan 8.230 nan 0.000 0.438 173 P HA -0.049 nan 4.420 nan 0.000 0.266 173 P C -0.420 176.848 177.300 -0.055 0.000 1.186 173 P CA 0.097 63.203 63.100 0.010 0.000 0.767 173 P CB 0.278 31.980 31.700 0.004 0.000 0.820 174 D N 0.294 120.639 120.400 -0.092 0.000 2.192 174 D HA -0.163 4.477 4.640 0.000 0.000 0.238 174 D C 1.362 177.416 176.300 -0.410 0.000 1.348 174 D CA 0.134 54.046 54.000 -0.146 0.000 0.938 174 D CB -0.429 40.331 40.800 -0.067 0.000 1.256 174 D HN 0.413 nan 8.370 nan 0.000 0.529 175 Y N 1.221 121.227 120.300 -0.490 0.000 2.096 175 Y HA -0.164 4.386 4.550 0.000 0.000 0.278 175 Y C -0.964 174.594 175.900 -0.570 0.000 1.192 175 Y CA 1.795 59.508 58.100 -0.644 0.000 1.143 175 Y CB -1.354 36.951 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 0.529 177.671 177.300 -0.263 0.000 1.167 176 P CA 1.111 63.992 63.100 -0.364 0.000 0.770 176 P CB -0.405 31.189 31.700 -0.176 0.000 0.837 177 G N 1.254 109.890 108.800 -0.274 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 -0.076 174.873 174.900 0.081 0.000 1.191 177 G CA -0.020 45.029 45.100 -0.084 0.000 1.024 177 G HN 0.298 nan 8.290 nan 0.000 0.441 178 S N 1.192 116.926 115.700 0.056 0.000 2.746 178 S HA 0.534 5.004 4.470 0.000 0.000 0.273 178 S C -0.381 174.247 174.600 0.046 0.000 1.172 178 S CA -0.626 57.622 58.200 0.081 0.000 1.116 178 S CB 1.176 64.404 63.200 0.047 0.000 1.057 178 S HN 1.228 nan 8.310 nan 0.000 0.483 179 V N 0.023 119.967 119.914 0.050 0.000 2.713 179 V HA 0.831 4.951 4.120 0.000 0.000 0.307 179 V C -2.623 173.484 176.094 0.021 0.000 1.052 179 V CA -2.700 59.617 62.300 0.029 0.000 0.967 179 V CB 1.122 32.962 31.823 0.028 0.000 1.019 179 V HN 0.675 nan 8.190 nan 0.000 0.459 180 P HA 0.373 nan 4.420 nan 0.000 0.276 180 P C -0.479 176.824 177.300 0.004 0.000 1.230 180 P CA -0.044 63.061 63.100 0.010 0.000 0.776 180 P CB 0.877 32.581 31.700 0.008 0.000 0.888 181 I N 5.299 125.870 120.570 0.001 0.000 2.395 181 I HA 0.202 4.372 4.170 0.000 0.000 0.289 181 I C -1.971 174.137 176.117 -0.014 0.000 1.023 181 I CA -2.432 58.863 61.300 -0.008 0.000 1.350 181 I CB 0.671 38.664 38.000 -0.012 0.000 1.409 181 I HN 0.115 nan 8.210 nan 0.000 0.507 182 P HA 0.419 nan 4.420 nan 0.000 0.276 182 P C -1.073 176.207 177.300 -0.033 0.000 1.253 182 P CA 0.015 63.103 63.100 -0.020 0.000 0.766 182 P CB 0.460 32.150 31.700 -0.017 0.000 0.845 183 L N 2.794 123.994 121.223 -0.039 0.000 2.705 183 L HA 0.452 4.792 4.340 0.000 0.000 0.260 183 L C -0.537 176.292 176.870 -0.068 0.000 0.921 183 L CA -0.169 54.633 54.840 -0.063 0.000 0.948 183 L CB 2.401 44.420 42.059 -0.067 0.000 1.427 183 L HN 0.366 nan 8.230 nan 0.000 0.432 184 T N 0.160 114.657 114.554 -0.096 0.000 2.868 184 T HA 0.878 5.228 4.350 0.000 0.000 0.306 184 T C -0.871 173.683 174.700 -0.243 0.000 1.224 184 T CA -0.780 61.265 62.100 -0.092 0.000 1.012 184 T CB 2.118 70.991 68.868 0.009 0.000 1.221 184 T HN 0.659 nan 8.240 nan 0.000 0.499 185 V N -0.431 119.341 119.914 -0.237 0.000 2.971 185 V HA 0.995 5.115 4.120 0.000 0.000 0.309 185 V C -1.790 174.141 176.094 -0.272 0.000 1.130 185 V CA -1.390 60.647 62.300 -0.438 0.000 0.964 185 V CB 1.263 32.912 31.823 -0.290 0.000 1.029 185 V HN 1.397 nan 8.190 nan 0.000 0.427 186 Y N 0.353 120.634 120.300 -0.031 0.000 2.641 186 Y HA 0.904 5.454 4.550 0.000 0.000 0.333 186 Y C -0.653 175.256 175.900 0.014 0.000 1.174 186 Y CA -1.637 56.462 58.100 -0.002 0.000 1.057 186 Y CB 0.626 39.080 38.460 -0.010 0.000 1.322 186 Y HN 0.946 nan 8.280 nan 0.000 0.457 187 c N 0.323 119.074 118.600 0.253 0.000 2.797 187 c HA 0.820 5.390 4.570 0.000 0.000 0.306 187 c C 1.542 175.703 174.090 0.119 0.000 1.207 187 c CA -0.326 56.105 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 1.248 nan 8.230 nan 0.000 0.475 188 A N 1.025 123.894 122.820 0.081 0.000 1.917 188 A HA -0.098 4.222 4.320 0.000 0.000 0.219 188 A C 0.892 178.493 177.584 0.029 0.000 1.182 188 A CA 1.768 53.826 52.037 0.035 0.000 0.633 188 A CB -0.194 18.815 19.000 0.014 0.000 0.819 188 A HN 0.791 nan 8.150 nan 0.000 0.448 189 K N 0.449 120.874 120.400 0.041 0.000 2.358 189 K HA 0.314 4.634 4.320 0.000 0.000 0.260 189 K C -0.714 175.923 176.600 0.062 0.000 0.956 189 K CA -0.226 56.084 56.287 0.039 0.000 0.834 189 K CB 1.536 34.053 32.500 0.030 0.000 1.102 189 K HN 0.162 nan 8.250 nan 0.000 0.431 190 S N 3.664 119.398 115.700 0.057 0.000 2.571 190 S HA -0.029 4.441 4.470 0.000 0.000 0.297 190 S C -0.207 174.437 174.600 0.073 0.000 1.234 190 S CA 0.033 58.274 58.200 0.068 0.000 1.120 190 S CB -0.126 63.106 63.200 0.054 0.000 0.923 190 S HN 0.462 nan 8.310 nan 0.000 0.504 191 Q N 4.264 124.122 119.800 0.096 0.000 2.394 191 Q HA 0.488 4.828 4.340 0.000 0.000 0.273 191 Q C -0.846 175.216 176.000 0.103 0.000 1.089 191 Q CA -1.237 54.628 55.803 0.104 0.000 0.812 191 Q CB 0.680 29.502 28.738 0.140 0.000 1.353 191 Q HN 0.448 nan 8.270 nan 0.000 0.438 192 N N 1.907 120.659 118.700 0.086 0.000 2.357 192 N HA 0.073 4.813 4.740 0.000 0.000 0.257 192 N C -0.885 174.666 175.510 0.069 0.000 1.250 192 N CA 0.630 53.722 53.050 0.069 0.000 0.862 192 N CB 0.410 38.931 38.487 0.057 0.000 1.066 192 N HN 0.507 nan 8.380 nan 0.000 0.468 193 L N 0.864 122.117 121.223 0.050 0.000 2.322 193 L HA 0.728 5.068 4.340 0.000 0.000 0.269 193 L C 0.808 177.676 176.870 -0.003 0.000 1.012 193 L CA -0.794 54.056 54.840 0.017 0.000 0.815 193 L CB 2.040 44.134 42.059 0.058 0.000 1.295 193 L HN 0.513 nan 8.230 nan 0.000 0.438 194 G N 0.758 109.514 108.800 -0.074 0.000 2.718 194 G HA2 0.619 4.579 3.960 0.000 0.000 0.295 194 G HA3 0.619 4.579 3.960 0.000 0.000 0.295 194 G C -2.207 172.526 174.900 -0.278 0.000 1.421 194 G CA -0.307 44.731 45.100 -0.103 0.000 0.902 194 G HN 0.510 nan 8.290 nan 0.000 0.501 195 Y N -0.574 119.414 120.300 -0.521 0.000 2.609 195 Y HA 0.850 5.400 4.550 0.000 0.000 0.336 195 Y C -1.193 174.531 175.900 -0.293 0.000 1.129 195 Y CA -2.265 55.388 58.100 -0.744 0.000 1.040 195 Y CB 1.208 38.810 38.460 -1.430 0.000 1.310 195 Y HN 1.226 nan 8.280 nan 0.000 0.460 196 Y N 0.313 120.452 120.300 -0.268 0.000 2.744 196 Y HA 0.860 5.410 4.550 0.000 0.000 0.330 196 Y C -1.976 173.898 175.900 -0.042 0.000 1.263 196 Y CA -2.169 55.811 58.100 -0.200 0.000 1.065 196 Y CB 0.915 39.282 38.460 -0.154 0.000 1.306 196 Y HN 0.736 nan 8.280 nan 0.000 0.459 197 L N 1.496 122.939 121.223 0.367 0.000 2.267 197 L HA 0.941 5.281 4.340 0.000 0.000 0.264 197 L C -0.769 176.306 176.870 0.343 0.000 1.021 197 L CA -1.068 53.902 54.840 0.217 0.000 0.861 197 L CB 2.035 44.153 42.059 0.098 0.000 1.443 197 L HN 0.981 nan 8.230 nan 0.000 0.475 198 S N -1.213 114.579 115.700 0.153 0.000 2.720 198 S HA 0.616 5.086 4.470 0.000 0.000 0.318 198 S C -0.820 173.844 174.600 0.107 0.000 0.872 198 S CA -0.231 58.104 58.200 0.226 0.000 0.794 198 S CB 0.780 64.135 63.200 0.259 0.000 1.009 198 S HN 1.229 nan 8.310 nan 0.000 0.491 199 G N 1.103 110.056 108.800 0.255 0.000 3.078 199 G HA2 0.552 4.512 3.960 0.000 0.000 0.131 199 G HA3 0.552 4.512 3.960 0.000 0.000 0.131 199 G C -1.004 174.060 174.900 0.274 0.000 1.219 199 G CA 0.004 45.219 45.100 0.192 0.000 1.319 199 G HN 1.111 nan 8.290 nan 0.000 0.653 200 T N 1.691 116.442 114.554 0.329 0.000 3.378 200 T HA 0.525 4.875 4.350 0.000 0.000 0.359 200 T C 0.218 175.031 174.700 0.188 0.000 1.815 200 T CA 0.054 62.278 62.100 0.207 0.000 1.509 200 T CB 0.504 69.451 68.868 0.133 0.000 1.049 200 T HN 0.550 nan 8.240 nan 0.000 0.705 201 T N 0.899 115.495 114.554 0.070 0.000 2.802 201 T HA 0.487 4.837 4.350 0.000 0.000 0.305 201 T C 1.238 175.872 174.700 -0.110 0.000 1.053 201 T CA 0.327 62.285 62.100 -0.237 0.000 1.058 201 T CB 0.587 69.196 68.868 -0.432 0.000 0.988 201 T HN 0.494 nan 8.240 nan 0.000 0.539 202 A N 2.427 125.166 122.820 -0.134 0.000 1.995 202 A HA 0.298 4.618 4.320 0.000 0.000 0.200 202 A C 0.835 178.379 177.584 -0.066 0.000 1.566 202 A CA 0.470 52.469 52.037 -0.065 0.000 0.895 202 A CB -0.460 18.520 19.000 -0.032 0.000 1.046 202 A HN 0.886 nan 8.150 nan 0.000 0.523 203 D N 0.240 120.590 120.400 -0.085 0.000 2.312 203 D HA 0.348 4.988 4.640 0.000 0.000 0.244 203 D C 0.996 177.255 176.300 -0.067 0.000 1.328 203 D CA 0.386 54.347 54.000 -0.065 0.000 0.965 203 D CB 0.457 41.218 40.800 -0.065 0.000 1.140 203 D HN 0.198 nan 8.370 nan 0.000 0.523 204 A N -1.009 121.780 122.820 -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 52.841 52.037 -0.046 0.000 0.724 204 A CB -0.694 18.287 19.000 -0.031 0.000 0.826 204 A HN 0.640 nan 8.150 nan 0.000 0.463 205 G N -0.403 108.361 108.800 -0.060 0.000 3.124 205 G HA2 0.096 4.056 3.960 0.000 0.000 0.212 205 G HA3 0.096 4.056 3.960 0.000 0.000 0.212 205 G C 0.370 175.216 174.900 -0.089 0.000 1.181 205 G CA 0.221 45.284 45.100 -0.061 0.000 0.803 205 G HN 0.704 nan 8.290 nan 0.000 0.529 206 N N -0.307 118.323 118.700 -0.117 0.000 2.652 206 N HA -0.232 4.508 4.740 0.000 0.000 0.281 206 N C 0.113 175.474 175.510 -0.248 0.000 1.084 206 N CA 0.429 53.372 53.050 -0.179 0.000 0.775 206 N CB -0.467 37.948 38.487 -0.120 0.000 0.923 206 N HN 0.147 nan 8.380 nan 0.000 0.558 207 S N 1.536 117.043 115.700 -0.321 0.000 3.004 207 S HA 0.236 4.706 4.470 0.000 0.000 0.244 207 S C -0.355 174.030 174.600 -0.358 0.000 0.870 207 S CA -0.430 57.581 58.200 -0.315 0.000 1.267 207 S CB 0.554 63.682 63.200 -0.120 0.000 1.208 207 S HN 0.423 nan 8.310 nan 0.000 0.624 208 I N 2.396 122.679 120.570 -0.479 0.000 2.641 208 I HA 0.335 4.505 4.170 0.000 0.000 0.275 208 I C -1.409 174.543 176.117 -0.274 0.000 1.129 208 I CA -0.434 60.705 61.300 -0.269 0.000 1.094 208 I CB 0.724 38.661 38.000 -0.106 0.000 1.232 208 I HN 0.099 nan 8.210 nan 0.000 0.503 209 F N 3.615 123.569 119.950 0.007 0.000 2.494 209 F HA 0.187 4.714 4.527 0.000 0.000 0.351 209 F C 1.652 177.450 175.800 -0.002 0.000 1.205 209 F CA -0.560 57.443 58.000 0.005 0.000 1.125 209 F CB -0.411 38.593 39.000 0.005 0.000 1.268 209 F HN 0.339 nan 8.300 nan 0.000 0.593 210 T N -0.163 114.462 114.554 0.118 0.000 2.533 210 T HA -0.192 4.158 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 -0.591 61.558 62.100 0.081 0.000 1.043 210 T CB 0.223 69.126 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 0.013 4.753 4.740 0.000 0.000 0.269 211 N C 0.048 175.592 175.510 0.055 0.000 1.235 211 N CA -0.341 52.738 53.050 0.048 0.000 0.934 211 N CB 0.137 38.662 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 0.170 4.520 4.350 0.000 0.000 0.249 212 T C 0.141 174.870 174.700 0.048 0.000 1.028 212 T CA -0.335 61.792 62.100 0.045 0.000 0.938 212 T CB -0.036 68.851 68.868 0.032 0.000 1.046 212 T HN 0.529 nan 8.240 nan 0.000 0.587 213 A N 0.855 123.714 122.820 0.064 0.000 2.271 213 A HA 0.597 4.917 4.320 0.000 0.000 0.317 213 A C 0.927 178.588 177.584 0.128 0.000 1.245 213 A CA -0.646 51.446 52.037 0.092 0.000 0.857 213 A CB 0.851 19.906 19.000 0.091 0.000 1.175 213 A HN 0.194 nan 8.150 nan 0.000 0.512 214 S N 2.184 117.953 115.700 0.115 0.000 2.942 214 S HA 0.030 4.500 4.470 0.000 0.000 0.244 214 S C 0.666 175.341 174.600 0.124 0.000 1.011 214 S CA 0.030 58.286 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 1.863 121.824 119.950 0.018 0.000 2.615 215 F HA 0.257 4.784 4.527 0.000 0.000 0.297 215 F C 1.331 177.142 175.800 0.018 0.000 1.124 215 F CA 0.751 58.762 58.000 0.019 0.000 1.451 215 F CB -0.049 38.965 39.000 0.023 0.000 1.103 215 F HN 0.360 nan 8.300 nan 0.000 0.569 216 S N 0.388 116.123 115.700 0.059 0.000 3.706 216 S HA -0.127 4.343 4.470 0.000 0.000 0.363 216 S C -1.465 173.157 174.600 0.036 0.000 0.999 216 S CA 0.223 58.417 58.200 -0.010 0.000 1.143 216 S CB -1.513 61.620 63.200 -0.113 0.000 0.902 216 S HN 0.512 nan 8.310 nan 0.000 0.476 217 P HA 0.482 nan 4.420 nan 0.000 0.313 217 P C 0.981 178.372 177.300 0.151 0.000 1.419 217 P CA 0.585 63.876 63.100 0.317 0.000 0.842 217 P CB -0.233 31.708 31.700 0.401 0.000 2.041 218 A N -0.864 122.036 122.820 0.134 0.000 2.495 218 A HA 0.273 4.593 4.320 0.000 0.000 0.260 218 A C 0.494 178.113 177.584 0.058 0.000 1.608 218 A CA 0.055 52.137 52.037 0.075 0.000 0.834 218 A CB -0.606 18.428 19.000 0.057 0.000 1.526 218 A HN 0.526 nan 8.150 nan 0.000 0.578 219 Q N -2.955 116.863 119.800 0.030 0.000 2.528 219 Q HA 0.504 4.844 4.340 0.000 0.000 0.289 219 Q C 0.026 176.032 176.000 0.011 0.000 1.091 219 Q CA -0.432 55.384 55.803 0.022 0.000 0.797 219 Q CB 1.783 30.526 28.738 0.008 0.000 1.466 219 Q HN 1.700 nan 8.270 nan 0.000 0.436 220 G N 0.167 108.978 108.800 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 -0.627 174.302 174.900 0.050 0.000 1.005 220 G CA 0.321 45.432 45.100 0.018 0.000 1.173 220 G HN 0.237 nan 8.290 nan 0.000 0.511 221 V N -0.414 119.552 119.914 0.086 0.000 2.733 221 V HA 0.964 5.084 4.120 0.000 0.000 0.306 221 V C 0.588 176.750 176.094 0.113 0.000 1.084 221 V CA 0.109 62.502 62.300 0.155 0.000 0.905 221 V CB 1.830 33.768 31.823 0.191 0.000 1.010 221 V HN 1.347 nan 8.190 nan 0.000 0.424 222 G N 2.512 111.379 108.800 0.111 0.000 2.650 222 G HA2 0.706 4.666 3.960 0.000 0.000 0.310 222 G HA3 0.706 4.666 3.960 0.000 0.000 0.310 222 G C -1.879 173.029 174.900 0.013 0.000 1.270 222 G CA -0.445 44.687 45.100 0.055 0.000 0.810 222 G HN 0.636 nan 8.290 nan 0.000 0.493 223 V N -0.239 119.709 119.914 0.057 0.000 2.823 223 V HA 0.739 4.859 4.120 0.000 0.000 0.312 223 V C -0.430 175.751 176.094 0.146 0.000 1.072 223 V CA -0.529 61.808 62.300 0.061 0.000 0.937 223 V CB 1.810 33.669 31.823 0.060 0.000 1.013 223 V HN 0.802 nan 8.190 nan 0.000 0.430 224 Q N 3.248 123.115 119.800 0.112 0.000 3.662 224 Q HA 0.451 4.791 4.340 0.000 0.000 0.237 224 Q C -0.841 175.222 176.000 0.106 0.000 0.895 224 Q CA -0.375 55.495 55.803 0.112 0.000 0.767 224 Q CB 0.783 29.552 28.738 0.051 0.000 1.469 224 Q HN 0.769 nan 8.270 nan 0.000 0.424 225 L N 0.687 121.995 121.223 0.141 0.000 2.557 225 L HA -0.015 4.325 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 0.939 55.839 54.840 0.101 0.000 0.847 225 L CB -0.043 42.083 42.059 0.112 0.000 1.088 225 L HN 0.433 nan 8.230 nan 0.000 0.537 226 T N 0.911 115.504 114.554 0.064 0.000 2.923 226 T HA 0.503 4.853 4.350 0.000 0.000 0.311 226 T C -0.997 173.735 174.700 0.054 0.000 1.183 226 T CA -0.986 61.146 62.100 0.054 0.000 1.020 226 T CB 1.166 70.057 68.868 0.039 0.000 1.165 226 T HN 0.689 nan 8.240 nan 0.000 0.482 227 R N 3.781 124.312 120.500 0.053 0.000 2.423 227 R HA 0.451 4.791 4.340 0.000 0.000 0.293 227 R C 0.722 177.045 176.300 0.039 0.000 1.196 227 R CA -0.487 55.647 56.100 0.056 0.000 1.262 227 R CB -0.578 29.770 30.300 0.080 0.000 1.116 227 R HN 0.986 nan 8.270 nan 0.000 0.566 228 N N 1.190 119.908 118.700 0.031 0.000 2.922 228 N HA -0.245 4.495 4.740 0.000 0.000 0.224 228 N C 0.178 175.699 175.510 0.020 0.000 0.833 228 N CA 1.480 54.544 53.050 0.023 0.000 1.103 228 N CB -0.538 37.963 38.487 0.023 0.000 1.000 228 N HN 0.873 nan 8.380 nan 0.000 0.621 229 G N -0.477 108.336 108.800 0.022 0.000 3.937 229 G HA2 0.258 4.218 3.960 0.000 0.000 0.232 229 G HA3 0.258 4.218 3.960 0.000 0.000 0.232 229 G C -0.820 174.091 174.900 0.018 0.000 3.605 229 G CA 0.259 45.370 45.100 0.017 0.000 0.702 229 G HN 0.341 nan 8.290 nan 0.000 0.296 230 T N 0.619 115.187 114.554 0.023 0.000 3.087 230 T HA 0.402 4.752 4.350 0.000 0.000 0.351 230 T C -0.415 174.302 174.700 0.029 0.000 1.520 230 T CA -0.547 61.566 62.100 0.021 0.000 1.111 230 T CB 1.755 70.634 68.868 0.018 0.000 1.353 230 T HN 0.282 nan 8.240 nan 0.000 0.481 231 I N 2.739 123.324 120.570 0.024 0.000 2.428 231 I HA 0.400 4.570 4.170 0.000 0.000 0.289 231 I C -0.058 176.083 176.117 0.040 0.000 1.019 231 I CA -0.745 60.576 61.300 0.035 0.000 1.351 231 I CB 0.976 38.991 38.000 0.025 0.000 1.412 231 I HN 0.517 nan 8.210 nan 0.000 0.513 232 I N 8.257 128.870 120.570 0.072 0.000 2.307 232 I HA 0.275 4.445 4.170 0.000 0.000 0.287 232 I C -2.157 174.041 176.117 0.134 0.000 1.054 232 I CA -1.766 59.586 61.300 0.086 0.000 1.218 232 I CB 0.365 38.435 38.000 0.118 0.000 1.398 232 I HN 0.273 nan 8.210 nan 0.000 0.475 233 P HA 0.232 nan 4.420 nan 0.000 0.279 233 P C -0.387 177.010 177.300 0.162 0.000 1.252 233 P CA -0.474 62.664 63.100 0.064 0.000 0.811 233 P CB 1.204 32.897 31.700 -0.012 0.000 1.035 234 A N 2.013 124.946 122.820 0.189 0.000 2.524 234 A HA 0.090 4.410 4.320 0.000 0.000 0.250 234 A C 0.620 178.274 177.584 0.116 0.000 1.078 234 A CA 0.201 52.434 52.037 0.326 0.000 0.761 234 A CB -1.558 17.646 19.000 0.339 0.000 1.012 234 A HN 0.758 nan 8.150 nan 0.000 0.500 235 N N 0.112 118.868 118.700 0.094 0.000 2.861 235 N HA -0.177 4.563 4.740 0.000 0.000 0.247 235 N C -0.572 174.834 175.510 -0.174 0.000 1.117 235 N CA 0.853 53.806 53.050 -0.162 0.000 0.703 235 N CB -1.250 37.142 38.487 -0.158 0.000 1.052 235 N HN 0.774 nan 8.380 nan 0.000 0.555 236 N N 0.862 119.526 118.700 -0.060 0.000 2.851 236 N HA 0.165 4.905 4.740 0.000 0.000 0.248 236 N C -1.047 174.400 175.510 -0.104 0.000 1.221 236 N CA -0.133 52.866 53.050 -0.084 0.000 0.847 236 N CB 0.799 39.255 38.487 -0.052 0.000 1.150 236 N HN 0.063 nan 8.380 nan 0.000 0.507 237 T N 1.077 115.567 114.554 -0.105 0.000 2.934 237 T HA 0.139 4.489 4.350 0.000 0.000 0.306 237 T C 0.193 174.733 174.700 -0.267 0.000 1.042 237 T CA 0.006 62.026 62.100 -0.134 0.000 1.145 237 T CB 0.574 69.423 68.868 -0.031 0.000 0.982 237 T HN 0.096 nan 8.240 nan 0.000 0.544 238 V N 2.176 121.783 119.914 -0.513 0.000 2.864 238 V HA 0.581 4.701 4.120 0.000 0.000 0.314 238 V C 0.373 176.289 176.094 -0.295 0.000 1.073 238 V CA -1.054 60.989 62.300 -0.429 0.000 0.956 238 V CB 2.122 33.611 31.823 -0.557 0.000 1.023 238 V HN 0.918 nan 8.190 nan 0.000 0.435 239 S N 1.268 116.899 115.700 -0.117 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 -0.338 57.845 58.200 -0.029 0.000 0.998 239 S CB 0.724 63.915 63.200 -0.016 0.000 0.953 239 S HN 0.633 nan 8.310 nan 0.000 0.547 240 L N 2.061 123.320 121.223 0.060 0.000 3.284 240 L HA 0.348 4.688 4.340 0.000 0.000 0.294 240 L C 1.370 178.272 176.870 0.053 0.000 1.183 240 L CA 0.241 55.128 54.840 0.078 0.000 1.056 240 L CB -0.332 41.781 42.059 0.090 0.000 1.513 240 L HN 1.021 nan 8.230 nan 0.000 0.601 241 G N 1.592 110.417 108.800 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 0.112 175.038 174.900 0.044 0.000 1.153 241 G CA 0.029 45.151 45.100 0.037 0.000 0.968 241 G HN 0.502 nan 8.290 nan 0.000 0.544 242 A N -0.558 122.288 122.820 0.043 0.000 2.260 242 A HA 0.699 5.019 4.320 0.000 0.000 0.314 242 A C -0.220 177.397 177.584 0.055 0.000 1.257 242 A CA 0.225 52.291 52.037 0.049 0.000 0.871 242 A CB 1.574 20.598 19.000 0.041 0.000 1.166 242 A HN 1.708 nan 8.150 nan 0.000 0.522 243 V N 3.984 123.938 119.914 0.067 0.000 2.304 243 V HA 0.483 4.603 4.120 0.000 0.000 0.278 243 V C 1.097 177.244 176.094 0.088 0.000 1.018 243 V CA 0.137 62.484 62.300 0.078 0.000 0.814 243 V CB 0.570 32.445 31.823 0.087 0.000 1.021 243 V HN 1.086 nan 8.190 nan 0.000 0.440 244 G N 3.612 112.457 108.800 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 1.091 176.044 174.900 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 -2.283 112.301 114.554 0.050 0.000 2.958 245 T HA 0.155 4.505 4.350 0.000 0.000 0.256 245 T C 1.285 175.962 174.700 -0.038 0.000 0.983 245 T CA 0.807 62.913 62.100 0.010 0.000 0.924 245 T CB -0.136 68.702 68.868 -0.050 0.000 1.136 245 T HN 0.575 nan 8.240 nan 0.000 0.506 246 S N 2.538 118.239 115.700 0.002 0.000 3.517 246 S HA 0.614 5.084 4.470 0.000 0.000 0.284 246 S C 0.808 175.442 174.600 0.058 0.000 1.260 246 S CA -0.481 57.718 58.200 -0.002 0.000 0.975 246 S CB -0.851 62.352 63.200 0.005 0.000 1.540 246 S HN 0.788 nan 8.310 nan 0.000 0.506 247 A N 3.217 126.094 122.820 0.095 0.000 2.587 247 A HA 0.196 4.516 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 0.132 52.318 52.037 0.249 0.000 0.872 247 A CB -0.296 18.860 19.000 0.259 0.000 0.859 247 A HN 1.154 nan 8.150 nan 0.000 0.458 248 V N 3.288 123.269 119.914 0.113 0.000 2.487 248 V HA 0.474 4.594 4.120 0.000 0.000 0.298 248 V C 0.469 176.571 176.094 0.013 0.000 1.028 248 V CA -0.220 62.110 62.300 0.050 0.000 0.860 248 V CB 1.726 33.575 31.823 0.042 0.000 0.991 248 V HN 1.062 nan 8.190 nan 0.000 0.427 249 S N 3.812 119.514 115.700 0.003 0.000 2.537 249 S HA 0.447 4.917 4.470 0.000 0.000 0.275 249 S C 1.007 175.578 174.600 -0.049 0.000 1.272 249 S CA -0.607 57.580 58.200 -0.021 0.000 1.050 249 S CB 0.781 63.977 63.200 -0.007 0.000 0.961 249 S HN 0.649 nan 8.310 nan 0.000 0.496 250 L N 4.016 125.184 121.223 -0.092 0.000 2.456 250 L HA 0.118 4.458 4.340 0.000 0.000 0.224 250 L C 1.529 178.365 176.870 -0.056 0.000 1.148 250 L CA 0.486 55.236 54.840 -0.151 0.000 0.825 250 L CB -1.072 40.841 42.059 -0.244 0.000 0.937 250 L HN 1.039 nan 8.230 nan 0.000 0.450 251 G N 1.563 110.346 108.800 -0.027 0.000 2.269 251 G HA2 -0.250 3.710 3.960 0.000 0.000 0.237 251 G HA3 -0.250 3.710 3.960 0.000 0.000 0.237 251 G C -0.481 174.427 174.900 0.013 0.000 0.761 251 G CA 0.068 45.168 45.100 -0.000 0.000 1.141 251 G HN 0.247 nan 8.290 nan 0.000 0.319 252 L N 0.675 121.903 121.223 0.009 0.000 2.303 252 L HA 0.918 5.258 4.340 0.000 0.000 0.256 252 L C 0.272 177.154 176.870 0.019 0.000 1.034 252 L CA -1.211 53.643 54.840 0.022 0.000 0.832 252 L CB 2.553 44.623 42.059 0.018 0.000 1.403 252 L HN 0.325 nan 8.230 nan 0.000 0.419 253 T N 0.163 114.733 114.554 0.026 0.000 2.952 253 T HA 0.495 4.845 4.350 0.000 0.000 0.305 253 T C -0.525 174.190 174.700 0.025 0.000 1.064 253 T CA -0.469 61.646 62.100 0.024 0.000 1.008 253 T CB 1.916 70.800 68.868 0.027 0.000 1.078 253 T HN 0.661 nan 8.240 nan 0.000 0.459 254 A N 3.658 126.488 122.820 0.016 0.000 3.078 254 A HA 0.384 4.704 4.320 0.000 0.000 0.279 254 A C 0.422 178.010 177.584 0.005 0.000 1.594 254 A CA -0.659 51.373 52.037 -0.007 0.000 1.301 254 A CB -0.564 18.415 19.000 -0.036 0.000 1.162 254 A HN 0.685 nan 8.150 nan 0.000 0.585 255 N N 1.019 119.738 118.700 0.031 0.000 2.520 255 N HA 0.184 4.924 4.740 0.000 0.000 0.273 255 N C -0.876 174.676 175.510 0.070 0.000 1.155 255 N CA 0.368 53.460 53.050 0.070 0.000 0.967 255 N CB 0.547 39.066 38.487 0.052 0.000 1.092 255 N HN 0.464 nan 8.380 nan 0.000 0.457 256 Y N 0.614 120.893 120.300 -0.036 0.000 2.336 256 Y HA 0.389 4.939 4.550 0.000 0.000 0.331 256 Y C 0.685 176.611 175.900 0.043 0.000 1.211 256 Y CA -0.286 57.825 58.100 0.019 0.000 1.346 256 Y CB 0.886 39.340 38.460 -0.010 0.000 1.271 256 Y HN 0.518 nan 8.280 nan 0.000 0.538 257 A N 3.634 126.616 122.820 0.269 0.000 2.515 257 A HA 0.720 5.040 4.320 0.000 0.000 0.298 257 A C -0.963 176.764 177.584 0.238 0.000 1.059 257 A CA -1.116 51.049 52.037 0.213 0.000 0.698 257 A CB 1.303 20.366 19.000 0.105 0.000 1.289 257 A HN 0.798 nan 8.150 nan 0.000 0.404 258 R N 1.080 121.705 120.500 0.210 0.000 2.265 258 R HA 0.399 4.739 4.340 0.000 0.000 0.314 258 R C 0.632 176.974 176.300 0.069 0.000 1.053 258 R CA 0.430 56.609 56.100 0.131 0.000 0.931 258 R CB 0.847 31.205 30.300 0.096 0.000 1.024 258 R HN 0.818 nan 8.270 nan 0.000 0.457 259 T N -1.341 113.243 114.554 0.050 0.000 3.105 259 T HA 0.213 4.563 4.350 0.000 0.000 0.253 259 T C 1.078 175.787 174.700 0.015 0.000 1.047 259 T CA 0.338 62.454 62.100 0.026 0.000 0.944 259 T CB 0.675 69.558 68.868 0.025 0.000 1.016 259 T HN 0.704 nan 8.240 nan 0.000 0.544 260 G N -0.164 108.644 108.800 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 0.844 175.740 174.900 -0.006 0.000 1.225 260 G CA -0.103 44.998 45.100 0.003 0.000 0.812 260 G HN 1.202 nan 8.290 nan 0.000 0.753 261 G N 0.156 108.948 108.800 -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 0.232 175.093 174.900 -0.065 0.000 1.062 261 G CA 0.865 45.944 45.100 -0.036 0.000 0.798 261 G HN 0.920 nan 8.290 nan 0.000 0.496 262 Q N -0.311 119.445 119.800 -0.073 0.000 2.129 262 Q HA 0.502 4.842 4.340 0.000 0.000 0.274 262 Q C 0.714 176.654 176.000 -0.101 0.000 0.854 262 Q CA -0.337 55.424 55.803 -0.071 0.000 1.123 262 Q CB 0.755 29.472 28.738 -0.034 0.000 1.226 262 Q HN 0.455 nan 8.270 nan 0.000 0.454 263 V N 1.442 121.235 119.914 -0.201 0.000 2.584 263 V HA 0.088 4.208 4.120 0.000 0.000 0.303 263 V C 0.486 176.484 176.094 -0.160 0.000 1.035 263 V CA 0.962 63.109 62.300 -0.256 0.000 1.172 263 V CB 0.417 31.825 31.823 -0.692 0.000 0.896 263 V HN 0.549 nan 8.190 nan 0.000 0.486 264 T N 2.682 117.193 114.554 -0.070 0.000 2.565 264 T HA 0.728 5.078 4.350 0.000 0.000 0.253 264 T C -0.258 174.448 174.700 0.012 0.000 0.868 264 T CA -0.073 62.009 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 0.851 nan 8.240 nan 0.000 0.474 265 A N -0.248 122.593 122.820 0.036 0.000 2.305 265 A HA 0.838 5.158 4.320 0.000 0.000 0.322 265 A C 0.189 177.843 177.584 0.116 0.000 1.187 265 A CA -0.054 52.020 52.037 0.062 0.000 0.825 265 A CB 0.284 19.315 19.000 0.052 0.000 1.164 265 A HN 1.548 nan 8.150 nan 0.000 0.498 266 G N 2.004 110.884 108.800 0.134 0.000 2.158 266 G HA2 0.182 4.142 3.960 0.000 0.000 0.238 266 G HA3 0.182 4.142 3.960 0.000 0.000 0.238 266 G C -1.098 173.826 174.900 0.040 0.000 1.723 266 G CA -1.154 44.094 45.100 0.246 0.000 0.911 266 G HN 0.736 nan 8.290 nan 0.000 0.741 267 N N -0.005 118.470 118.700 -0.375 0.000 2.293 267 N HA 0.176 4.916 4.740 0.000 0.000 0.253 267 N C 0.583 175.876 175.510 -0.361 0.000 1.248 267 N CA 0.536 53.219 53.050 -0.612 0.000 0.845 267 N CB 1.492 39.244 38.487 -1.225 0.000 1.073 267 N HN 0.421 nan 8.380 nan 0.000 0.464 268 V N 1.971 121.796 119.914 -0.149 0.000 3.103 268 V HA 0.515 4.635 4.120 0.000 0.000 0.318 268 V C -0.012 176.044 176.094 -0.062 0.000 1.114 268 V CA -0.717 61.558 62.300 -0.041 0.000 1.020 268 V CB 2.170 34.019 31.823 0.044 0.000 1.085 268 V HN 0.628 nan 8.190 nan 0.000 0.446 269 Q N -0.133 119.646 119.800 -0.036 0.000 2.738 269 Q HA 0.732 5.072 4.340 0.000 0.000 0.301 269 Q C -1.373 174.607 176.000 -0.033 0.000 0.901 269 Q CA -0.514 55.267 55.803 -0.038 0.000 0.756 269 Q CB 2.335 31.061 28.738 -0.020 0.000 1.463 269 Q HN 0.775 nan 8.270 nan 0.000 0.432 270 S N 0.219 115.898 115.700 -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 57.525 58.200 -0.033 0.000 0.835 270 S CB 1.012 64.181 63.200 -0.051 0.000 1.104 270 S HN 0.568 nan 8.310 nan 0.000 0.458 271 I N 1.908 122.450 120.570 -0.046 0.000 2.595 271 I HA 0.536 4.706 4.170 0.000 0.000 0.276 271 I C -1.165 174.883 176.117 -0.115 0.000 1.109 271 I CA -0.794 60.469 61.300 -0.063 0.000 1.084 271 I CB 0.857 38.836 38.000 -0.035 0.000 1.206 271 I HN 0.323 nan 8.210 nan 0.000 0.486 272 I N 3.504 123.975 120.570 -0.165 0.000 2.499 272 I HA 0.579 4.749 4.170 0.000 0.000 0.296 272 I C 0.863 176.874 176.117 -0.176 0.000 0.992 272 I CA -0.421 60.712 61.300 -0.277 0.000 1.297 272 I CB 1.682 39.478 38.000 -0.339 0.000 1.410 272 I HN 0.721 nan 8.210 nan 0.000 0.507 273 G N 4.366 113.061 108.800 -0.175 0.000 2.744 273 G HA2 0.468 4.428 3.960 0.000 0.000 0.309 273 G HA3 0.468 4.428 3.960 0.000 0.000 0.309 273 G C -0.501 174.357 174.900 -0.070 0.000 1.328 273 G CA -0.271 44.775 45.100 -0.090 0.000 1.034 273 G HN 0.343 nan 8.290 nan 0.000 0.518 274 V N 3.364 123.264 119.914 -0.023 0.000 2.157 274 V HA 0.082 4.202 4.120 0.000 0.000 0.241 274 V C 0.923 177.068 176.094 0.085 0.000 1.349 274 V CA -0.120 62.207 62.300 0.045 0.000 1.319 274 V CB -0.851 31.062 31.823 0.150 0.000 1.421 274 V HN 0.650 nan 8.190 nan 0.000 0.501 275 T N 4.909 119.365 114.554 -0.163 0.000 2.888 275 T HA 0.312 4.662 4.350 0.000 0.000 0.301 275 T C -0.286 174.246 174.700 -0.282 0.000 1.001 275 T CA 0.504 62.437 62.100 -0.278 0.000 1.147 275 T CB 0.072 68.529 68.868 -0.685 0.000 0.931 275 T HN 0.264 nan 8.240 nan 0.000 0.541 276 F N 2.008 121.791 119.950 -0.279 0.000 2.450 276 F HA 0.542 5.069 4.527 0.000 0.000 0.332 276 F C -0.008 175.669 175.800 -0.205 0.000 1.093 276 F CA -1.143 56.702 58.000 -0.259 0.000 1.003 276 F CB 1.595 40.392 39.000 -0.338 0.000 1.151 276 F HN 0.182 nan 8.300 nan 0.000 0.474 277 V N 4.263 124.127 119.914 -0.084 0.000 2.409 277 V HA 0.367 4.487 4.120 0.000 0.000 0.291 277 V C -0.788 175.296 176.094 -0.016 0.000 1.020 277 V CA -1.048 61.279 62.300 0.044 0.000 0.848 277 V CB 0.852 32.730 31.823 0.091 0.000 0.990 277 V HN 0.518 nan 8.190 nan 0.000 0.430 278 Y N 2.420 122.782 120.300 0.103 0.000 2.458 278 Y HA 0.616 5.166 4.550 0.000 0.000 0.322 278 Y C 0.480 176.421 175.900 0.067 0.000 1.259 278 Y CA -0.446 57.708 58.100 0.091 0.000 1.302 278 Y CB 1.025 39.531 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