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 1ree_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIQPGTGYNN GYFYSYWNDG HGGVTYTNGP GGQFSVNWSN SGNFVGGKGW DATA SEQUENCE QPGTKNKVIN FSGSYNPNGN SYLSVYGWSR NPLIEYYIVE NFGTYNPSTG DATA SEQUENCE ATKLGEVTSD GSVYDIYRTQ RVNQPSIIGT ATFYQYWSVR RNHRSSGSVN DATA SEQUENCE TANHFNAWAQ QGLTLGTMDY QIVAVEGYFS SGSASITVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.697 174.700 -0.005 0.000 1.109 2 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 2 T CB 0.000 68.839 68.868 -0.049 0.000 0.612 3 I N -0.586 120.012 120.570 0.046 0.000 3.239 3 I HA 0.805 4.975 4.170 0.000 0.000 0.314 3 I C -0.763 175.471 176.117 0.194 0.000 1.126 3 I CA -1.309 60.049 61.300 0.097 0.000 0.973 3 I CB 1.657 39.713 38.000 0.093 0.000 1.252 3 I HN 0.261 nan 8.210 nan 0.000 0.463 4 Q N 1.581 121.483 119.800 0.169 0.000 2.180 4 Q HA 0.513 4.853 4.340 0.000 0.000 0.241 4 Q C -2.475 173.607 176.000 0.136 0.000 0.970 4 Q CA -1.745 54.152 55.803 0.157 0.000 0.919 4 Q CB 0.760 29.523 28.738 0.041 0.000 1.222 4 Q HN 0.450 nan 8.270 nan 0.000 0.482 5 P HA 0.121 nan 4.420 nan 0.000 0.264 5 P C -0.239 177.002 177.300 -0.098 0.000 1.179 5 P CA 0.527 63.400 63.100 -0.378 0.000 0.763 5 P CB 0.398 31.749 31.700 -0.581 0.000 0.806 6 G N 0.904 109.675 108.800 -0.050 0.000 2.313 6 G HA2 0.491 4.451 3.960 0.000 0.000 0.296 6 G HA3 0.491 4.451 3.960 0.000 0.000 0.296 6 G C -1.238 173.594 174.900 -0.114 0.000 1.356 6 G CA -0.304 44.778 45.100 -0.030 0.000 0.833 6 G HN 0.721 nan 8.290 nan 0.000 0.552 7 T N -2.624 111.756 114.554 -0.290 0.000 2.916 7 T HA 1.025 5.375 4.350 0.000 0.000 0.292 7 T C 0.410 174.552 174.700 -0.929 0.000 1.064 7 T CA 0.311 61.954 62.100 -0.762 0.000 1.011 7 T CB 2.012 70.587 68.868 -0.489 0.000 1.152 7 T HN 2.572 nan 8.240 nan 0.000 0.510 8 G N -0.190 107.690 108.800 -1.533 0.000 2.344 8 G HA2 0.423 4.383 3.960 0.000 0.000 0.282 8 G HA3 0.423 4.383 3.960 0.000 0.000 0.282 8 G C -2.449 171.841 174.900 -1.017 0.000 1.281 8 G CA -0.948 43.599 45.100 -0.922 0.000 0.877 8 G HN 0.750 nan 8.290 nan 0.000 0.494 9 Y N 0.896 121.147 120.300 -0.082 0.000 2.409 9 Y HA 0.693 5.243 4.550 0.000 0.000 0.343 9 Y C 0.215 176.287 175.900 0.286 0.000 0.973 9 Y CA -0.842 57.334 58.100 0.127 0.000 1.064 9 Y CB 2.439 40.967 38.460 0.113 0.000 1.207 9 Y HN 0.561 nan 8.280 nan 0.000 0.452 10 N N 3.083 122.054 118.700 0.453 0.000 2.430 10 N HA 0.157 4.897 4.740 0.000 0.000 0.290 10 N C -1.121 174.543 175.510 0.257 0.000 1.063 10 N CA -0.271 52.953 53.050 0.289 0.000 0.883 10 N CB 0.799 39.368 38.487 0.137 0.000 1.465 10 N HN 0.844 nan 8.380 nan 0.000 0.493 11 N N 2.645 121.462 118.700 0.194 0.000 2.708 11 N HA -0.204 4.536 4.740 0.000 0.000 0.249 11 N C 0.871 176.516 175.510 0.225 0.000 1.097 11 N CA 1.676 54.837 53.050 0.184 0.000 0.710 11 N CB -1.392 37.197 38.487 0.170 0.000 1.032 11 N HN 1.040 nan 8.380 nan 0.000 0.551 12 G N -2.573 106.328 108.800 0.168 0.000 2.232 12 G HA2 -0.324 3.636 3.960 0.000 0.000 0.226 12 G HA3 -0.324 3.636 3.960 0.000 0.000 0.226 12 G C -0.221 174.631 174.900 -0.080 0.000 0.996 12 G CA 0.318 45.422 45.100 0.008 0.000 0.626 12 G HN 0.407 nan 8.290 nan 0.000 0.509 13 Y N -0.299 120.105 120.300 0.173 0.000 2.487 13 Y HA 0.694 5.244 4.550 0.000 0.000 0.337 13 Y C 0.293 176.332 175.900 0.233 0.000 1.076 13 Y CA -1.414 56.757 58.100 0.119 0.000 1.115 13 Y CB 1.137 39.562 38.460 -0.059 0.000 1.235 13 Y HN 0.177 nan 8.280 nan 0.000 0.468 14 F N 3.834 123.848 119.950 0.106 0.000 2.418 14 F HA 0.432 4.959 4.527 0.000 0.000 0.341 14 F C -0.861 174.847 175.800 -0.153 0.000 1.120 14 F CA -0.855 56.963 58.000 -0.303 0.000 1.232 14 F CB 0.285 39.058 39.000 -0.378 0.000 1.175 14 F HN 0.400 nan 8.300 nan 0.000 0.569 15 Y N 1.822 121.374 120.300 -1.247 0.000 2.553 15 Y HA 0.665 5.215 4.550 0.000 0.000 0.347 15 Y C -1.350 173.810 175.900 -1.234 0.000 1.019 15 Y CA -1.496 56.063 58.100 -0.900 0.000 1.032 15 Y CB 1.344 39.561 38.460 -0.405 0.000 1.284 15 Y HN 0.582 nan 8.280 nan 0.000 0.466 16 S N 2.854 118.178 115.700 -0.628 0.000 2.619 16 S HA 0.547 5.017 4.470 0.000 0.000 0.280 16 S C -2.473 171.982 174.600 -0.242 0.000 1.150 16 S CA -0.442 57.441 58.200 -0.528 0.000 0.978 16 S CB 0.734 63.546 63.200 -0.646 0.000 1.041 16 S HN 0.774 nan 8.310 nan 0.000 0.485 17 Y N 4.724 124.824 120.300 -0.333 0.000 2.361 17 Y HA 0.730 5.280 4.550 0.000 0.000 0.337 17 Y C -1.573 174.290 175.900 -0.062 0.000 0.965 17 Y CA -1.614 56.251 58.100 -0.392 0.000 1.091 17 Y CB 1.223 39.209 38.460 -0.790 0.000 1.182 17 Y HN 0.849 nan 8.280 nan 0.000 0.450 18 W N 8.754 129.805 121.300 -0.415 0.000 3.138 18 W HA 0.581 5.241 4.660 0.000 0.000 0.331 18 W C -1.923 174.406 176.519 -0.317 0.000 1.166 18 W CA -0.543 56.561 57.345 -0.401 0.000 1.212 18 W CB 1.362 30.748 29.460 -0.123 0.000 1.399 18 W HN 0.706 nan 8.180 nan 0.000 0.514 19 N N 1.654 119.540 118.700 -1.356 0.000 2.647 19 N HA 0.296 5.036 4.740 0.000 0.000 0.266 19 N C -0.268 174.312 175.510 -1.549 0.000 1.373 19 N CA -0.461 51.867 53.050 -1.202 0.000 0.807 19 N CB 1.264 39.421 38.487 -0.550 0.000 1.513 19 N HN 0.390 nan 8.380 nan 0.000 0.505 20 D N -2.302 117.541 120.400 -0.928 0.000 2.340 20 D HA 0.204 4.844 4.640 0.000 0.000 0.220 20 D C 1.114 177.266 176.300 -0.248 0.000 1.039 20 D CA 0.735 54.435 54.000 -0.500 0.000 0.866 20 D CB -0.349 40.347 40.800 -0.173 0.000 0.913 20 D HN 0.999 nan 8.370 nan 0.000 0.523 21 G N -0.351 108.293 108.800 -0.260 0.000 2.307 21 G HA2 -0.256 3.704 3.960 0.000 0.000 0.210 21 G HA3 -0.256 3.704 3.960 0.000 0.000 0.210 21 G C 0.134 174.988 174.900 -0.076 0.000 1.005 21 G CA 0.022 45.035 45.100 -0.145 0.000 0.634 21 G HN 0.634 nan 8.290 nan 0.000 0.496 22 H N 2.219 121.196 119.070 -0.155 0.000 2.815 22 H HA 0.481 5.037 4.556 0.000 0.000 0.350 22 H C 1.241 176.494 175.328 -0.125 0.000 1.080 22 H CA 1.215 57.187 56.048 -0.126 0.000 1.433 22 H CB 0.709 30.358 29.762 -0.190 0.000 1.432 22 H HN 0.413 nan 8.280 nan 0.000 0.592 23 G N 1.257 109.965 108.800 -0.152 0.000 2.489 23 G HA2 0.356 4.316 3.960 0.000 0.000 0.271 23 G HA3 0.356 4.316 3.960 0.000 0.000 0.271 23 G C 0.649 175.617 174.900 0.113 0.000 1.427 23 G CA -0.071 45.005 45.100 -0.039 0.000 1.057 23 G HN 1.028 nan 8.290 nan 0.000 0.532 24 G N -3.156 105.679 108.800 0.058 0.000 2.141 24 G HA2 -0.046 3.915 3.960 0.000 0.000 0.242 24 G HA3 -0.046 3.915 3.960 0.000 0.000 0.242 24 G C -0.044 174.905 174.900 0.081 0.000 0.982 24 G CA 0.376 45.532 45.100 0.093 0.000 0.662 24 G HN 1.445 nan 8.290 nan 0.000 0.527 25 V N 0.201 120.120 119.914 0.008 0.000 2.588 25 V HA 0.772 4.892 4.120 0.000 0.000 0.304 25 V C -0.046 176.009 176.094 -0.066 0.000 1.042 25 V CA -0.413 61.828 62.300 -0.099 0.000 0.877 25 V CB 2.106 33.735 31.823 -0.324 0.000 0.996 25 V HN 0.250 nan 8.190 nan 0.000 0.425 26 T N 4.398 118.901 114.554 -0.085 0.000 2.864 26 T HA 0.435 4.785 4.350 0.000 0.000 0.299 26 T C -1.162 173.449 174.700 -0.148 0.000 1.011 26 T CA -0.245 61.809 62.100 -0.077 0.000 0.975 26 T CB 0.517 69.357 68.868 -0.046 0.000 0.962 26 T HN 0.584 nan 8.240 nan 0.000 0.448 27 Y N 2.871 122.930 120.300 -0.401 0.000 2.328 27 Y HA 0.561 5.111 4.550 0.000 0.000 0.337 27 Y C -0.226 175.482 175.900 -0.320 0.000 1.008 27 Y CA -0.349 57.430 58.100 -0.534 0.000 1.129 27 Y CB 1.169 38.832 38.460 -1.330 0.000 1.185 27 Y HN 0.495 nan 8.280 nan 0.000 0.476 28 T N 6.178 120.289 114.554 -0.738 0.000 2.879 28 T HA 0.255 4.605 4.350 0.000 0.000 0.290 28 T C -0.976 173.380 174.700 -0.574 0.000 0.993 28 T CA -0.975 60.837 62.100 -0.479 0.000 0.975 28 T CB 0.517 69.222 68.868 -0.273 0.000 0.981 28 T HN 0.516 nan 8.240 nan 0.000 0.439 29 N N 1.943 120.413 118.700 -0.383 0.000 2.458 29 N HA 0.484 5.224 4.740 0.000 0.000 0.270 29 N C 0.399 175.806 175.510 -0.171 0.000 1.102 29 N CA 0.108 52.992 53.050 -0.277 0.000 0.967 29 N CB 1.656 39.973 38.487 -0.283 0.000 1.078 29 N HN 0.837 nan 8.380 nan 0.000 0.471 30 G N 1.709 110.438 108.800 -0.119 0.000 2.753 30 G HA2 0.490 4.450 3.960 0.000 0.000 0.285 30 G HA3 0.490 4.450 3.960 0.000 0.000 0.285 30 G C -2.672 172.204 174.900 -0.039 0.000 1.344 30 G CA -1.086 43.964 45.100 -0.084 0.000 1.050 30 G HN 0.314 nan 8.290 nan 0.000 0.532 31 P HA 0.212 nan 4.420 nan 0.000 0.268 31 P C 1.030 178.343 177.300 0.021 0.000 1.205 31 P CA 1.275 64.379 63.100 0.006 0.000 0.771 31 P CB 0.872 32.573 31.700 0.002 0.000 0.858 32 G N 3.325 112.170 108.800 0.074 0.000 2.622 32 G HA2 -0.274 3.686 3.960 0.000 0.000 0.307 32 G HA3 -0.274 3.686 3.960 0.000 0.000 0.307 32 G C 0.823 175.741 174.900 0.031 0.000 1.226 32 G CA 0.258 45.433 45.100 0.126 0.000 0.997 32 G HN 0.773 nan 8.290 nan 0.000 0.551 33 G N 0.431 109.091 108.800 -0.234 0.000 3.448 33 G HA2 0.458 4.418 3.960 0.000 0.000 0.261 33 G HA3 0.458 4.418 3.960 0.000 0.000 0.261 33 G C 0.510 175.265 174.900 -0.241 0.000 1.173 33 G CA 1.116 45.812 45.100 -0.674 0.000 0.835 33 G HN 0.774 nan 8.290 nan 0.000 0.534 34 Q N 0.424 120.162 119.800 -0.104 0.000 2.222 34 Q HA 0.616 4.956 4.340 0.000 0.000 0.252 34 Q C -1.138 174.862 176.000 -0.001 0.000 0.926 34 Q CA -0.908 54.850 55.803 -0.075 0.000 0.899 34 Q CB 1.141 29.820 28.738 -0.098 0.000 1.250 34 Q HN 0.228 nan 8.270 nan 0.000 0.441 35 F N -0.741 119.115 119.950 -0.157 0.000 2.619 35 F HA 0.701 5.228 4.527 0.000 0.000 0.308 35 F C -1.513 174.139 175.800 -0.246 0.000 1.097 35 F CA -0.827 57.006 58.000 -0.278 0.000 0.953 35 F CB 1.665 40.502 39.000 -0.273 0.000 1.287 35 F HN 0.292 nan 8.300 nan 0.000 0.446 36 S N 1.568 117.094 115.700 -0.289 0.000 2.526 36 S HA 0.847 5.317 4.470 0.000 0.000 0.293 36 S C -1.299 173.204 174.600 -0.162 0.000 1.092 36 S CA -0.754 57.308 58.200 -0.229 0.000 0.980 36 S CB 2.078 65.170 63.200 -0.180 0.000 1.048 36 S HN 0.633 nan 8.310 nan 0.000 0.483 37 V N 3.299 123.235 119.914 0.036 0.000 2.577 37 V HA 0.541 4.661 4.120 0.000 0.000 0.303 37 V C -0.805 175.477 176.094 0.312 0.000 1.042 37 V CA -0.825 61.555 62.300 0.134 0.000 0.872 37 V CB 1.895 33.870 31.823 0.253 0.000 0.998 37 V HN 0.844 nan 8.190 nan 0.000 0.423 38 N N 4.036 122.866 118.700 0.216 0.000 2.399 38 N HA 0.556 5.296 4.740 0.000 0.000 0.284 38 N C -1.433 174.229 175.510 0.254 0.000 1.025 38 N CA -0.379 52.785 53.050 0.190 0.000 0.885 38 N CB 2.773 41.274 38.487 0.023 0.000 1.339 38 N HN 0.871 nan 8.380 nan 0.000 0.487 39 W N 1.003 122.263 121.300 -0.065 0.000 3.032 39 W HA 0.661 5.321 4.660 0.000 0.000 0.335 39 W C -1.059 175.457 176.519 -0.006 0.000 1.154 39 W CA -0.965 56.336 57.345 -0.073 0.000 1.204 39 W CB 1.312 30.702 29.460 -0.117 0.000 1.416 39 W HN 0.237 nan 8.180 nan 0.000 0.521 40 S N 3.181 118.929 115.700 0.079 0.000 2.776 40 S HA 0.273 4.743 4.470 0.000 0.000 0.284 40 S C -0.478 174.175 174.600 0.089 0.000 1.160 40 S CA -0.605 57.593 58.200 -0.004 0.000 1.051 40 S CB -0.074 63.108 63.200 -0.030 0.000 1.037 40 S HN 0.694 nan 8.310 nan 0.000 0.485 41 N N 2.127 120.888 118.700 0.102 0.000 2.714 41 N HA -0.146 4.594 4.740 0.000 0.000 0.253 41 N C 0.161 175.768 175.510 0.161 0.000 1.024 41 N CA 1.307 54.436 53.050 0.132 0.000 0.726 41 N CB -1.555 37.004 38.487 0.119 0.000 0.908 41 N HN 0.834 nan 8.380 nan 0.000 0.542 42 S N -1.499 114.282 115.700 0.136 0.000 2.632 42 S HA 0.759 5.229 4.470 0.000 0.000 0.267 42 S C 1.133 175.302 174.600 -0.719 0.000 1.193 42 S CA 0.094 58.296 58.200 0.003 0.000 1.003 42 S CB 1.780 65.115 63.200 0.226 0.000 1.073 42 S HN 0.375 nan 8.310 nan 0.000 0.553 43 G N -0.162 108.127 108.800 -0.851 0.000 3.310 43 G HA2 0.321 4.281 3.960 0.000 0.000 0.176 43 G HA3 0.321 4.281 3.960 0.000 0.000 0.176 43 G C -0.768 173.488 174.900 -1.074 0.000 1.307 43 G CA -0.784 43.284 45.100 -1.720 0.000 0.935 43 G HN 0.828 nan 8.290 nan 0.000 0.628 44 N N -0.227 118.117 118.700 -0.592 0.000 2.424 44 N HA 0.528 5.268 4.740 0.000 0.000 0.271 44 N C -1.421 174.079 175.510 -0.015 0.000 0.985 44 N CA -0.487 52.494 53.050 -0.114 0.000 0.921 44 N CB 1.152 39.794 38.487 0.258 0.000 1.149 44 N HN 0.345 nan 8.380 nan 0.000 0.492 45 F N 1.633 121.557 119.950 -0.043 0.000 2.662 45 F HA 0.755 5.283 4.527 0.000 0.000 0.312 45 F C -1.724 174.142 175.800 0.110 0.000 1.113 45 F CA -0.956 57.044 58.000 -0.000 0.000 0.951 45 F CB 1.195 40.148 39.000 -0.078 0.000 1.344 45 F HN 0.051 nan 8.300 nan 0.000 0.462 46 V N 1.190 121.337 119.914 0.388 0.000 2.789 46 V HA 0.874 4.994 4.120 0.000 0.000 0.300 46 V C -0.978 175.297 176.094 0.302 0.000 1.184 46 V CA 0.285 62.671 62.300 0.142 0.000 0.930 46 V CB 1.444 33.227 31.823 -0.066 0.000 1.041 46 V HN 1.613 nan 8.190 nan 0.000 0.430 47 G N 3.111 112.031 108.800 0.201 0.000 2.718 47 G HA2 0.914 4.874 3.960 0.000 0.000 0.295 47 G HA3 0.914 4.874 3.960 0.000 0.000 0.295 47 G C -0.457 174.326 174.900 -0.195 0.000 1.421 47 G CA -0.063 45.044 45.100 0.013 0.000 0.902 47 G HN 1.677 nan 8.290 nan 0.000 0.501 48 G N -0.424 108.097 108.800 -0.464 0.000 2.322 48 G HA2 0.545 4.505 3.960 0.000 0.000 0.295 48 G HA3 0.545 4.505 3.960 0.000 0.000 0.295 48 G C -1.693 172.856 174.900 -0.584 0.000 1.369 48 G CA -0.856 43.611 45.100 -1.055 0.000 0.821 48 G HN 0.595 nan 8.290 nan 0.000 0.536 49 K N -0.768 119.349 120.400 -0.472 0.000 2.267 49 K HA 0.811 5.131 4.320 0.000 0.000 0.246 49 K C 0.293 176.836 176.600 -0.095 0.000 0.954 49 K CA 0.014 56.216 56.287 -0.142 0.000 0.824 49 K CB 2.214 34.688 32.500 -0.043 0.000 1.167 49 K HN 1.136 nan 8.250 nan 0.000 0.431 50 G N 0.719 109.445 108.800 -0.123 0.000 2.586 50 G HA2 0.196 4.156 3.960 0.000 0.000 0.105 50 G HA3 0.196 4.156 3.960 0.000 0.000 0.105 50 G C -1.779 172.872 174.900 -0.415 0.000 1.129 50 G CA -0.671 44.211 45.100 -0.365 0.000 1.127 50 G HN 0.486 nan 8.290 nan 0.000 0.532 51 W N 0.034 121.557 121.300 0.370 0.000 2.950 51 W HA 0.722 5.382 4.660 0.000 0.000 0.340 51 W C -0.829 175.706 176.519 0.026 0.000 1.139 51 W CA -0.460 57.040 57.345 0.259 0.000 1.188 51 W CB 2.186 31.769 29.460 0.205 0.000 1.426 51 W HN 0.545 nan 8.180 nan 0.000 0.531 52 Q N 3.109 122.967 119.800 0.097 0.000 2.374 52 Q HA 0.344 4.684 4.340 0.000 0.000 0.250 52 Q C -2.544 173.465 176.000 0.016 0.000 0.918 52 Q CA -1.216 54.437 55.803 -0.250 0.000 0.778 52 Q CB 1.861 29.954 28.738 -1.076 0.000 1.328 52 Q HN 0.123 nan 8.270 nan 0.000 0.445 53 P HA 0.589 nan 4.420 nan 0.000 0.280 53 P C -0.130 177.238 177.300 0.113 0.000 1.272 53 P CA -0.422 62.691 63.100 0.021 0.000 0.819 53 P CB 1.278 32.976 31.700 -0.004 0.000 1.122 54 G N -0.366 108.504 108.800 0.116 0.000 2.557 54 G HA2 0.591 4.551 3.960 0.000 0.000 0.292 54 G HA3 0.591 4.551 3.960 0.000 0.000 0.292 54 G C -0.475 174.462 174.900 0.062 0.000 1.237 54 G CA -0.318 44.873 45.100 0.151 0.000 0.978 54 G HN 0.783 nan 8.290 nan 0.000 0.498 55 T N -3.132 111.451 114.554 0.049 0.000 2.901 55 T HA 0.464 4.814 4.350 0.000 0.000 0.293 55 T C 0.369 175.126 174.700 0.095 0.000 1.084 55 T CA -0.900 61.210 62.100 0.016 0.000 1.008 55 T CB 2.229 71.079 68.868 -0.029 0.000 1.170 55 T HN 0.352 nan 8.240 nan 0.000 0.509 56 K N 0.852 121.284 120.400 0.053 0.000 2.444 56 K HA 0.120 4.440 4.320 0.000 0.000 0.193 56 K C 0.870 177.607 176.600 0.229 0.000 1.024 56 K CA 0.124 56.522 56.287 0.185 0.000 1.077 56 K CB -0.026 32.453 32.500 -0.034 0.000 0.833 56 K HN 0.653 nan 8.250 nan 0.000 0.517 57 N N 0.461 119.208 118.700 0.079 0.000 2.184 57 N HA -0.020 4.720 4.740 0.000 0.000 0.234 57 N C -0.454 175.024 175.510 -0.053 0.000 1.282 57 N CA -0.306 52.742 53.050 -0.003 0.000 0.877 57 N CB 0.299 38.773 38.487 -0.021 0.000 1.184 57 N HN -0.090 nan 8.380 nan 0.000 0.510 58 K N 1.055 121.418 120.400 -0.061 0.000 2.401 58 K HA 0.228 4.548 4.320 0.000 0.000 0.278 58 K C -0.744 175.783 176.600 -0.122 0.000 1.018 58 K CA -0.215 55.988 56.287 -0.141 0.000 0.981 58 K CB 0.921 33.278 32.500 -0.238 0.000 0.933 58 K HN -0.126 nan 8.250 nan 0.000 0.477 59 V N 6.987 126.836 119.914 -0.108 0.000 2.333 59 V HA 0.275 4.395 4.120 0.000 0.000 0.274 59 V C -0.013 176.078 176.094 -0.005 0.000 1.028 59 V CA -0.615 61.661 62.300 -0.039 0.000 0.851 59 V CB 0.732 32.545 31.823 -0.016 0.000 1.000 59 V HN 0.655 nan 8.190 nan 0.000 0.456 60 I N 5.611 126.226 120.570 0.074 0.000 2.331 60 I HA 0.403 4.573 4.170 0.000 0.000 0.292 60 I C 0.080 176.400 176.117 0.339 0.000 0.998 60 I CA -0.263 61.171 61.300 0.222 0.000 1.267 60 I CB 1.022 39.198 38.000 0.294 0.000 1.386 60 I HN 0.550 nan 8.210 nan 0.000 0.476 61 N N 7.160 126.087 118.700 0.377 0.000 2.405 61 N HA 0.628 5.368 4.740 0.000 0.000 0.299 61 N C -1.037 174.727 175.510 0.425 0.000 1.075 61 N CA -0.333 52.907 53.050 0.316 0.000 0.884 61 N CB 2.480 41.088 38.487 0.201 0.000 1.194 61 N HN 0.440 nan 8.380 nan 0.000 0.491 62 F N -1.233 118.806 119.950 0.149 0.000 2.654 62 F HA 0.724 5.251 4.527 0.000 0.000 0.308 62 F C -0.793 175.058 175.800 0.085 0.000 1.108 62 F CA -1.031 57.043 58.000 0.124 0.000 0.957 62 F CB 1.296 40.385 39.000 0.149 0.000 1.309 62 F HN 0.431 nan 8.300 nan 0.000 0.446 63 S N 0.691 116.438 115.700 0.078 0.000 2.567 63 S HA 0.980 5.450 4.470 0.000 0.000 0.270 63 S C -0.682 173.947 174.600 0.049 0.000 1.152 63 S CA -0.203 57.982 58.200 -0.024 0.000 0.835 63 S CB 1.211 64.376 63.200 -0.058 0.000 1.115 63 S HN 2.634 nan 8.310 nan 0.000 0.459 64 G N 0.798 109.623 108.800 0.042 0.000 2.339 64 G HA2 0.448 4.408 3.960 0.000 0.000 0.275 64 G HA3 0.448 4.408 3.960 0.000 0.000 0.275 64 G C -0.908 174.036 174.900 0.073 0.000 1.323 64 G CA -0.128 44.992 45.100 0.033 0.000 0.927 64 G HN 2.040 nan 8.290 nan 0.000 0.486 65 S N -1.128 114.615 115.700 0.071 0.000 2.472 65 S HA 0.723 5.193 4.470 0.000 0.000 0.303 65 S C -1.227 173.499 174.600 0.211 0.000 1.099 65 S CA -0.630 57.636 58.200 0.110 0.000 1.077 65 S CB 2.104 65.335 63.200 0.051 0.000 1.031 65 S HN 1.757 nan 8.310 nan 0.000 0.487 66 Y N 2.267 122.621 120.300 0.090 0.000 2.349 66 Y HA 0.492 5.042 4.550 0.000 0.000 0.324 66 Y C -1.504 174.468 175.900 0.121 0.000 1.005 66 Y CA -1.360 56.824 58.100 0.140 0.000 1.240 66 Y CB 1.118 39.683 38.460 0.175 0.000 1.117 66 Y HN 0.879 nan 8.280 nan 0.000 0.463 67 N N 8.200 126.765 118.700 -0.225 0.000 2.841 67 N HA 0.302 5.042 4.740 0.000 0.000 0.257 67 N C -3.041 172.250 175.510 -0.365 0.000 1.396 67 N CA -1.415 51.471 53.050 -0.273 0.000 0.823 67 N CB 1.213 39.611 38.487 -0.149 0.000 1.162 67 N HN 0.327 nan 8.380 nan 0.000 0.503 68 P HA 0.132 nan 4.420 nan 0.000 0.278 68 P C -0.793 176.434 177.300 -0.121 0.000 1.238 68 P CA -0.271 62.704 63.100 -0.209 0.000 0.794 68 P CB 1.073 32.690 31.700 -0.139 0.000 0.955 69 N N 1.112 119.762 118.700 -0.083 0.000 2.841 69 N HA 0.451 5.191 4.740 0.000 0.000 0.257 69 N C 0.079 175.625 175.510 0.060 0.000 1.396 69 N CA 0.113 53.131 53.050 -0.053 0.000 0.823 69 N CB 0.024 38.424 38.487 -0.146 0.000 1.162 69 N HN 0.792 nan 8.380 nan 0.000 0.503 70 G N 1.542 110.422 108.800 0.133 0.000 2.295 70 G HA2 -0.175 3.785 3.960 0.000 0.000 0.195 70 G HA3 -0.175 3.785 3.960 0.000 0.000 0.195 70 G C -0.992 174.080 174.900 0.286 0.000 1.269 70 G CA -1.015 44.202 45.100 0.195 0.000 1.170 70 G HN 0.533 nan 8.290 nan 0.000 0.511 71 N N 0.751 119.640 118.700 0.316 0.000 2.416 71 N HA 0.480 5.220 4.740 0.000 0.000 0.265 71 N C -0.272 175.476 175.510 0.397 0.000 1.195 71 N CA 0.958 54.226 53.050 0.364 0.000 0.943 71 N CB 0.405 39.098 38.487 0.343 0.000 1.115 71 N HN 0.856 nan 8.380 nan 0.000 0.481 72 S N 2.880 118.844 115.700 0.440 0.000 2.597 72 S HA 0.450 4.920 4.470 0.000 0.000 0.274 72 S C -2.038 172.901 174.600 0.565 0.000 1.132 72 S CA -0.739 57.696 58.200 0.391 0.000 0.835 72 S CB 0.474 64.003 63.200 0.548 0.000 1.092 72 S HN 0.531 nan 8.310 nan 0.000 0.457 73 Y N 0.873 121.352 120.300 0.298 0.000 2.581 73 Y HA 0.833 5.383 4.550 0.000 0.000 0.337 73 Y C -1.620 174.288 175.900 0.012 0.000 1.108 73 Y CA -1.336 56.912 58.100 0.247 0.000 1.033 73 Y CB 0.868 39.453 38.460 0.208 0.000 1.318 73 Y HN 0.616 nan 8.280 nan 0.000 0.459 74 L N 3.712 124.929 121.223 -0.010 0.000 2.313 74 L HA 0.899 5.239 4.340 0.000 0.000 0.283 74 L C -0.632 176.244 176.870 0.011 0.000 1.013 74 L CA -0.059 54.639 54.840 -0.235 0.000 0.816 74 L CB 1.417 43.056 42.059 -0.701 0.000 1.236 74 L HN 1.030 nan 8.230 nan 0.000 0.419 75 S N 2.791 118.523 115.700 0.053 0.000 2.611 75 S HA 0.580 5.050 4.470 0.000 0.000 0.268 75 S C -1.177 173.494 174.600 0.119 0.000 1.156 75 S CA -0.952 57.323 58.200 0.125 0.000 0.817 75 S CB 0.900 64.317 63.200 0.363 0.000 1.122 75 S HN 0.377 nan 8.310 nan 0.000 0.466 76 V N 2.718 122.711 119.914 0.131 0.000 2.455 76 V HA 0.426 4.546 4.120 0.000 0.000 0.273 76 V C -0.795 175.444 176.094 0.242 0.000 1.045 76 V CA -0.034 62.373 62.300 0.180 0.000 0.976 76 V CB -0.007 31.913 31.823 0.161 0.000 0.993 76 V HN 0.797 nan 8.190 nan 0.000 0.475 77 Y N 4.248 124.556 120.300 0.012 0.000 2.409 77 Y HA 0.836 5.386 4.550 0.000 0.000 0.343 77 Y C 0.166 175.823 175.900 -0.406 0.000 0.973 77 Y CA -0.359 57.582 58.100 -0.265 0.000 1.064 77 Y CB 2.035 40.416 38.460 -0.132 0.000 1.207 77 Y HN 0.737 nan 8.280 nan 0.000 0.452 78 G N 2.628 110.419 108.800 -1.681 0.000 2.548 78 G HA2 0.441 4.401 3.960 0.000 0.000 0.301 78 G HA3 0.441 4.401 3.960 0.000 0.000 0.301 78 G C -2.502 171.357 174.900 -1.734 0.000 1.349 78 G CA -0.918 43.257 45.100 -1.541 0.000 0.792 78 G HN 0.582 nan 8.290 nan 0.000 0.481 79 W N -0.625 120.069 121.300 -1.010 0.000 2.962 79 W HA 0.762 5.422 4.660 0.000 0.000 0.341 79 W C 0.189 176.538 176.519 -0.283 0.000 1.155 79 W CA -0.635 56.319 57.345 -0.652 0.000 1.165 79 W CB 2.574 31.560 29.460 -0.790 0.000 1.435 79 W HN 0.677 nan 8.180 nan 0.000 0.546 80 S N 1.014 116.761 115.700 0.079 0.000 2.570 80 S HA 0.803 5.273 4.470 0.000 0.000 0.286 80 S C -1.029 173.575 174.600 0.006 0.000 1.099 80 S CA -0.793 57.412 58.200 0.009 0.000 0.913 80 S CB 1.092 64.273 63.200 -0.032 0.000 1.085 80 S HN 0.498 nan 8.310 nan 0.000 0.480 81 R N 2.029 122.509 120.500 -0.034 0.000 2.686 81 R HA 0.494 4.834 4.340 0.000 0.000 0.286 81 R C -0.841 175.441 176.300 -0.029 0.000 0.969 81 R CA -0.863 55.214 56.100 -0.038 0.000 0.898 81 R CB 1.041 31.301 30.300 -0.067 0.000 1.183 81 R HN 0.812 nan 8.270 nan 0.000 0.456 82 N N 1.693 120.386 118.700 -0.012 0.000 2.608 82 N HA -0.111 4.629 4.740 0.000 0.000 0.273 82 N C -2.492 173.011 175.510 -0.013 0.000 1.133 82 N CA 0.552 53.598 53.050 -0.007 0.000 0.726 82 N CB -0.921 37.555 38.487 -0.018 0.000 0.890 82 N HN 0.499 nan 8.380 nan 0.000 0.548 83 P HA 0.185 nan 4.420 nan 0.000 0.279 83 P C 0.080 177.414 177.300 0.057 0.000 1.252 83 P CA -0.787 62.340 63.100 0.044 0.000 0.811 83 P CB 0.981 32.722 31.700 0.068 0.000 1.035 84 L N 3.295 124.577 121.223 0.097 0.000 2.369 84 L HA 0.287 4.628 4.340 0.000 0.000 0.279 84 L C -0.564 176.418 176.870 0.186 0.000 1.108 84 L CA 0.337 55.245 54.840 0.113 0.000 0.852 84 L CB -0.755 41.368 42.059 0.106 0.000 1.169 84 L HN 0.176 nan 8.230 nan 0.000 0.452 85 I N 4.679 125.325 120.570 0.128 0.000 2.619 85 I HA 0.371 4.541 4.170 0.000 0.000 0.292 85 I C -0.459 175.518 176.117 -0.233 0.000 1.100 85 I CA -0.501 60.854 61.300 0.091 0.000 1.043 85 I CB 1.996 40.052 38.000 0.093 0.000 1.239 85 I HN 0.594 nan 8.210 nan 0.000 0.420 86 E N 5.997 125.893 120.200 -0.506 0.000 2.158 86 E HA 0.519 4.869 4.350 0.000 0.000 0.271 86 E C -1.821 174.338 176.600 -0.735 0.000 0.911 86 E CA -0.456 55.161 56.400 -1.305 0.000 0.767 86 E CB 1.678 30.438 29.700 -1.568 0.000 1.120 86 E HN 0.476 nan 8.360 nan 0.000 0.405 87 Y N 2.018 121.795 120.300 -0.871 0.000 2.536 87 Y HA 0.654 5.204 4.550 0.000 0.000 0.347 87 Y C -1.807 173.741 175.900 -0.587 0.000 1.000 87 Y CA -1.168 56.587 58.100 -0.576 0.000 1.051 87 Y CB 1.030 39.355 38.460 -0.225 0.000 1.259 87 Y HN 0.308 nan 8.280 nan 0.000 0.468 88 Y N 2.180 122.445 120.300 -0.058 0.000 2.457 88 Y HA 0.617 5.167 4.550 0.000 0.000 0.343 88 Y C -0.867 175.233 175.900 0.333 0.000 0.994 88 Y CA -1.304 56.813 58.100 0.028 0.000 1.031 88 Y CB 2.316 40.541 38.460 -0.392 0.000 1.246 88 Y HN 0.598 nan 8.280 nan 0.000 0.449 89 I N 4.034 124.871 120.570 0.445 0.000 2.555 89 I HA 0.257 4.427 4.170 0.000 0.000 0.275 89 I C -0.938 175.363 176.117 0.307 0.000 1.082 89 I CA -0.692 60.768 61.300 0.268 0.000 1.167 89 I CB 0.789 38.736 38.000 -0.089 0.000 1.312 89 I HN 0.310 nan 8.210 nan 0.000 0.493 90 V N 5.951 126.102 119.914 0.394 0.000 2.439 90 V HA 0.082 4.202 4.120 0.000 0.000 0.271 90 V C 1.206 177.466 176.094 0.277 0.000 1.040 90 V CA 0.011 62.507 62.300 0.326 0.000 1.002 90 V CB 0.615 32.612 31.823 0.290 0.000 1.000 90 V HN 0.626 nan 8.190 nan 0.000 0.477 91 E N 2.878 123.187 120.200 0.181 0.000 2.340 91 E HA 0.132 4.482 4.350 0.000 0.000 0.194 91 E C 0.439 177.080 176.600 0.069 0.000 0.996 91 E CA 0.311 56.808 56.400 0.163 0.000 0.869 91 E CB 0.345 30.134 29.700 0.149 0.000 0.835 91 E HN 0.683 nan 8.360 nan 0.000 0.493 92 N N -0.566 118.126 118.700 -0.014 0.000 2.935 92 N HA 0.219 4.960 4.740 0.000 0.000 0.248 92 N C -1.775 173.760 175.510 0.041 0.000 1.276 92 N CA -0.523 52.414 53.050 -0.189 0.000 0.906 92 N CB 1.293 39.826 38.487 0.077 0.000 1.564 92 N HN -0.101 nan 8.380 nan 0.000 0.500 93 F N -0.911 119.005 119.950 -0.058 0.000 2.686 93 F HA 0.840 5.367 4.527 0.000 0.000 0.311 93 F C 0.655 176.603 175.800 0.246 0.000 1.128 93 F CA -0.660 57.460 58.000 0.199 0.000 0.946 93 F CB 0.511 39.561 39.000 0.083 0.000 1.336 93 F HN 0.384 nan 8.300 nan 0.000 0.457 94 G N 0.143 109.316 108.800 0.621 0.000 3.152 94 G HA2 0.299 4.259 3.960 0.000 0.000 0.157 94 G HA3 0.299 4.259 3.960 0.000 0.000 0.157 94 G C 0.758 175.936 174.900 0.463 0.000 1.786 94 G CA 0.334 45.687 45.100 0.421 0.000 1.055 94 G HN 1.053 nan 8.290 nan 0.000 0.528 95 T N -3.174 111.599 114.554 0.365 0.000 3.055 95 T HA 0.075 4.425 4.350 0.000 0.000 0.265 95 T C 0.312 175.222 174.700 0.350 0.000 1.111 95 T CA 0.707 62.996 62.100 0.314 0.000 1.118 95 T CB -0.203 68.805 68.868 0.232 0.000 0.909 95 T HN 0.271 nan 8.240 nan 0.000 0.501 96 Y N 1.938 122.349 120.300 0.185 0.000 2.350 96 Y HA 0.520 5.070 4.550 0.000 0.000 0.338 96 Y C -0.666 175.023 175.900 -0.351 0.000 0.961 96 Y CA -2.056 56.034 58.100 -0.016 0.000 1.100 96 Y CB 1.245 39.697 38.460 -0.014 0.000 1.179 96 Y HN -0.085 nan 8.280 nan 0.000 0.454 97 N N 8.297 126.349 118.700 -1.081 0.000 2.405 97 N HA 0.138 4.878 4.740 0.000 0.000 0.260 97 N C -1.904 172.690 175.510 -1.527 0.000 1.152 97 N CA -1.942 50.178 53.050 -1.550 0.000 0.948 97 N CB 1.365 39.257 38.487 -0.991 0.000 1.111 97 N HN 0.501 nan 8.380 nan 0.000 0.485 98 P HA -0.112 nan 4.420 nan 0.000 0.226 98 P C 0.616 177.086 177.300 -1.385 0.000 1.146 98 P CA 0.905 63.371 63.100 -1.056 0.000 0.773 98 P CB 0.147 31.126 31.700 -1.202 0.000 0.772 99 S N -2.423 112.457 115.700 -1.366 0.000 2.605 99 S HA 0.060 4.530 4.470 0.000 0.000 0.217 99 S C 0.720 174.654 174.600 -1.111 0.000 0.958 99 S CA -0.313 56.993 58.200 -1.491 0.000 0.919 99 S CB -1.283 60.864 63.200 -1.756 0.000 0.780 99 S HN -0.018 nan 8.310 nan 0.000 0.507 100 T N 2.661 116.669 114.554 -0.909 0.000 2.867 100 T HA 0.467 4.817 4.350 0.000 0.000 0.297 100 T C 1.357 175.817 174.700 -0.400 0.000 0.989 100 T CA 0.758 62.498 62.100 -0.599 0.000 1.159 100 T CB 0.386 68.888 68.868 -0.609 0.000 0.928 100 T HN 0.896 nan 8.240 nan 0.000 0.538 101 G N 1.992 110.618 108.800 -0.290 0.000 2.176 101 G HA2 -0.067 3.893 3.960 0.000 0.000 0.253 101 G HA3 -0.067 3.893 3.960 0.000 0.000 0.253 101 G C 0.210 174.993 174.900 -0.195 0.000 0.979 101 G CA -0.086 44.898 45.100 -0.192 0.000 0.641 101 G HN 1.141 nan 8.290 nan 0.000 0.530 102 A N 0.132 122.776 122.820 -0.293 0.000 2.282 102 A HA 0.861 5.181 4.320 0.000 0.000 0.319 102 A C 0.673 178.254 177.584 -0.006 0.000 1.121 102 A CA 0.721 52.635 52.037 -0.205 0.000 0.836 102 A CB 0.692 19.446 19.000 -0.410 0.000 1.146 102 A HN 1.631 nan 8.150 nan 0.000 0.494 103 T N -0.305 114.291 114.554 0.069 0.000 2.780 103 T HA 0.411 4.761 4.350 0.000 0.000 0.294 103 T C -0.150 174.646 174.700 0.159 0.000 0.949 103 T CA -0.574 61.587 62.100 0.102 0.000 1.074 103 T CB 0.473 69.365 68.868 0.039 0.000 0.910 103 T HN 0.644 nan 8.240 nan 0.000 0.501 104 K N 3.385 123.849 120.400 0.106 0.000 2.339 104 K HA 0.293 4.613 4.320 0.000 0.000 0.286 104 K C 0.496 177.027 176.600 -0.115 0.000 1.050 104 K CA -0.610 55.568 56.287 -0.182 0.000 0.956 104 K CB 0.373 32.726 32.500 -0.245 0.000 0.990 104 K HN 0.718 nan 8.250 nan 0.000 0.475 105 L N 2.621 123.767 121.223 -0.128 0.000 2.470 105 L HA 0.331 4.671 4.340 0.000 0.000 0.219 105 L C 1.104 177.961 176.870 -0.022 0.000 1.071 105 L CA 0.145 54.964 54.840 -0.034 0.000 0.850 105 L CB 0.402 42.479 42.059 0.029 0.000 1.040 105 L HN 0.942 nan 8.230 nan 0.000 0.475 106 G N -0.190 108.576 108.800 -0.057 0.000 2.360 106 G HA2 0.294 4.254 3.960 0.000 0.000 0.276 106 G HA3 0.294 4.254 3.960 0.000 0.000 0.276 106 G C -1.806 173.086 174.900 -0.014 0.000 1.256 106 G CA -0.644 44.444 45.100 -0.019 0.000 0.890 106 G HN 0.009 nan 8.290 nan 0.000 0.486 107 E N -1.653 118.565 120.200 0.030 0.000 2.383 107 E HA 0.627 4.978 4.350 0.000 0.000 0.275 107 E C -1.597 175.045 176.600 0.070 0.000 0.918 107 E CA -0.907 55.531 56.400 0.064 0.000 0.764 107 E CB 3.368 33.098 29.700 0.051 0.000 1.252 107 E HN 0.661 nan 8.360 nan 0.000 0.449 108 V N 1.302 121.277 119.914 0.102 0.000 2.888 108 V HA 0.455 4.575 4.120 0.000 0.000 0.309 108 V C -1.332 174.811 176.094 0.082 0.000 1.114 108 V CA -0.270 62.048 62.300 0.031 0.000 0.940 108 V CB 2.406 34.181 31.823 -0.080 0.000 1.021 108 V HN 0.754 nan 8.190 nan 0.000 0.426 109 T N 4.685 119.257 114.554 0.030 0.000 2.767 109 T HA 0.658 5.008 4.350 0.000 0.000 0.288 109 T C -0.528 174.174 174.700 0.004 0.000 0.963 109 T CA -0.134 62.013 62.100 0.080 0.000 1.019 109 T CB 1.164 70.062 68.868 0.050 0.000 0.923 109 T HN 0.824 nan 8.240 nan 0.000 0.468 110 S N 2.393 118.149 115.700 0.094 0.000 2.535 110 S HA 0.340 4.810 4.470 0.000 0.000 0.272 110 S C -1.109 173.599 174.600 0.180 0.000 1.149 110 S CA -0.720 57.471 58.200 -0.016 0.000 0.888 110 S CB 0.836 63.806 63.200 -0.383 0.000 1.110 110 S HN 0.820 nan 8.310 nan 0.000 0.463 111 D N 2.753 123.215 120.400 0.103 0.000 2.686 111 D HA -0.183 4.457 4.640 0.000 0.000 0.235 111 D C 0.896 177.293 176.300 0.162 0.000 1.160 111 D CA 1.709 55.793 54.000 0.141 0.000 0.645 111 D CB -1.448 39.465 40.800 0.188 0.000 1.039 111 D HN 1.538 nan 8.370 nan 0.000 0.423 112 G N -1.013 107.860 108.800 0.122 0.000 2.143 112 G HA2 -0.222 3.738 3.960 0.000 0.000 0.249 112 G HA3 -0.222 3.738 3.960 0.000 0.000 0.249 112 G C 0.144 175.106 174.900 0.104 0.000 0.981 112 G CA 0.766 45.925 45.100 0.097 0.000 0.665 112 G HN 1.011 nan 8.290 nan 0.000 0.528 113 S N -1.979 113.815 115.700 0.156 0.000 2.565 113 S HA 0.630 5.100 4.470 0.000 0.000 0.269 113 S C -0.259 174.447 174.600 0.176 0.000 1.153 113 S CA 0.096 58.358 58.200 0.102 0.000 0.835 113 S CB 1.865 65.060 63.200 -0.008 0.000 1.122 113 S HN 1.047 nan 8.310 nan 0.000 0.462 114 V N 3.498 123.469 119.914 0.095 0.000 2.649 114 V HA 0.465 4.585 4.120 0.000 0.000 0.292 114 V C -1.131 175.051 176.094 0.147 0.000 1.055 114 V CA -0.007 62.387 62.300 0.157 0.000 1.023 114 V CB 0.637 32.514 31.823 0.089 0.000 0.992 114 V HN 0.805 nan 8.190 nan 0.000 0.480 115 Y N 1.305 121.689 120.300 0.140 0.000 2.425 115 Y HA 0.423 4.973 4.550 0.000 0.000 0.344 115 Y C 0.159 176.161 175.900 0.171 0.000 0.969 115 Y CA -1.137 57.089 58.100 0.211 0.000 1.052 115 Y CB 1.523 40.164 38.460 0.302 0.000 1.215 115 Y HN 0.581 nan 8.280 nan 0.000 0.451 116 D N 3.925 124.513 120.400 0.314 0.000 2.210 116 D HA 0.380 5.020 4.640 0.000 0.000 0.249 116 D C -0.350 176.007 176.300 0.094 0.000 1.078 116 D CA 0.023 54.090 54.000 0.112 0.000 0.875 116 D CB 1.854 42.709 40.800 0.091 0.000 1.175 116 D HN 0.413 nan 8.370 nan 0.000 0.440 117 I N 2.384 122.896 120.570 -0.096 0.000 2.392 117 I HA 0.285 4.455 4.170 0.000 0.000 0.295 117 I C -0.646 175.287 176.117 -0.306 0.000 0.985 117 I CA -0.601 60.745 61.300 0.078 0.000 1.221 117 I CB 0.733 38.894 38.000 0.268 0.000 1.366 117 I HN 0.239 nan 8.210 nan 0.000 0.467 118 Y N 4.333 124.753 120.300 0.199 0.000 2.609 118 Y HA 0.689 5.239 4.550 0.000 0.000 0.342 118 Y C -0.268 175.636 175.900 0.006 0.000 1.058 118 Y CA -1.006 57.129 58.100 0.059 0.000 1.055 118 Y CB 1.922 40.349 38.460 -0.055 0.000 1.292 118 Y HN 0.409 nan 8.280 nan 0.000 0.476 119 R N 0.534 121.085 120.500 0.085 0.000 2.626 119 R HA 0.718 5.058 4.340 0.000 0.000 0.274 119 R C -1.789 174.521 176.300 0.016 0.000 1.031 119 R CA -0.381 55.631 56.100 -0.148 0.000 0.898 119 R CB 2.405 32.437 30.300 -0.445 0.000 1.222 119 R HN 0.835 nan 8.270 nan 0.000 0.455 120 T N 1.080 115.685 114.554 0.085 0.000 2.840 120 T HA 0.230 4.580 4.350 0.000 0.000 0.317 120 T C -1.790 172.941 174.700 0.052 0.000 1.401 120 T CA -0.516 61.637 62.100 0.088 0.000 1.028 120 T CB 1.933 70.829 68.868 0.047 0.000 1.317 120 T HN 0.621 nan 8.240 nan 0.000 0.495 121 Q N 1.778 121.501 119.800 -0.129 0.000 2.266 121 Q HA 0.613 4.954 4.340 0.000 0.000 0.261 121 Q C -0.905 174.871 176.000 -0.373 0.000 0.985 121 Q CA -0.938 54.603 55.803 -0.437 0.000 0.873 121 Q CB 0.878 29.210 28.738 -0.676 0.000 1.306 121 Q HN 0.409 nan 8.270 nan 0.000 0.447 122 R N 2.425 122.576 120.500 -0.582 0.000 2.310 122 R HA 0.405 4.745 4.340 0.000 0.000 0.324 122 R C -1.307 174.658 176.300 -0.558 0.000 0.955 122 R CA -0.559 55.177 56.100 -0.605 0.000 0.830 122 R CB 1.453 31.131 30.300 -1.036 0.000 1.154 122 R HN 0.411 nan 8.270 nan 0.000 0.458 123 V N 4.191 123.922 119.914 -0.305 0.000 2.370 123 V HA 0.174 4.294 4.120 0.000 0.000 0.279 123 V C 0.539 176.566 176.094 -0.111 0.000 1.029 123 V CA -0.933 61.247 62.300 -0.199 0.000 0.870 123 V CB 1.117 32.856 31.823 -0.140 0.000 0.984 123 V HN 0.797 nan 8.190 nan 0.000 0.451 124 N N 3.469 122.134 118.700 -0.059 0.000 2.714 124 N HA -0.158 4.583 4.740 0.000 0.000 0.253 124 N C -0.095 175.438 175.510 0.038 0.000 1.024 124 N CA 0.709 53.764 53.050 0.008 0.000 0.726 124 N CB -0.343 38.147 38.487 0.005 0.000 0.908 124 N HN 0.715 nan 8.380 nan 0.000 0.542 125 Q N -0.616 119.226 119.800 0.070 0.000 2.297 125 Q HA 0.551 4.891 4.340 0.000 0.000 0.269 125 Q C -2.270 173.891 176.000 0.267 0.000 1.051 125 Q CA -1.710 54.179 55.803 0.143 0.000 0.869 125 Q CB 1.060 29.849 28.738 0.086 0.000 1.346 125 Q HN 0.032 nan 8.270 nan 0.000 0.457 126 P HA 0.053 nan 4.420 nan 0.000 0.268 126 P C -0.607 176.781 177.300 0.146 0.000 1.205 126 P CA 0.373 63.557 63.100 0.140 0.000 0.771 126 P CB 0.770 32.527 31.700 0.095 0.000 0.858 127 S N 1.382 117.023 115.700 -0.098 0.000 2.752 127 S HA 0.374 4.844 4.470 0.000 0.000 0.284 127 S C 0.902 175.058 174.600 -0.741 0.000 1.189 127 S CA -0.771 57.110 58.200 -0.533 0.000 0.835 127 S CB 0.208 63.081 63.200 -0.544 0.000 1.192 127 S HN 0.358 nan 8.310 nan 0.000 0.506 128 I N -0.583 119.219 120.570 -1.279 0.000 3.176 128 I HA 0.238 4.408 4.170 0.000 0.000 0.275 128 I C 1.369 177.195 176.117 -0.485 0.000 1.298 128 I CA 0.790 61.566 61.300 -0.874 0.000 1.445 128 I CB -0.691 36.653 38.000 -1.092 0.000 1.075 128 I HN 0.658 nan 8.210 nan 0.000 0.482 129 I N -1.529 118.794 120.570 -0.411 0.000 4.009 129 I HA 0.739 4.909 4.170 0.000 0.000 0.331 129 I C 0.738 176.768 176.117 -0.145 0.000 1.462 129 I CA -0.113 61.050 61.300 -0.228 0.000 1.117 129 I CB 0.111 38.002 38.000 -0.182 0.000 1.091 129 I HN 0.247 nan 8.210 nan 0.000 0.410 130 G N 1.339 110.049 108.800 -0.151 0.000 2.472 130 G HA2 -0.167 3.793 3.960 0.000 0.000 0.205 130 G HA3 -0.167 3.793 3.960 0.000 0.000 0.205 130 G C -0.362 174.525 174.900 -0.021 0.000 1.270 130 G CA -0.323 44.737 45.100 -0.067 0.000 0.974 130 G HN 0.211 nan 8.290 nan 0.000 0.542 131 T N 1.414 115.982 114.554 0.025 0.000 2.814 131 T HA 0.672 5.022 4.350 0.000 0.000 0.297 131 T C 0.622 175.374 174.700 0.087 0.000 0.956 131 T CA 1.401 63.543 62.100 0.071 0.000 1.123 131 T CB 0.782 69.686 68.868 0.061 0.000 0.902 131 T HN 1.990 nan 8.240 nan 0.000 0.528 132 A N 3.053 125.974 122.820 0.168 0.000 2.557 132 A HA 0.771 5.091 4.320 0.000 0.000 0.292 132 A C -0.500 177.232 177.584 0.247 0.000 1.139 132 A CA -0.933 51.219 52.037 0.190 0.000 0.665 132 A CB 1.255 20.366 19.000 0.186 0.000 1.285 132 A HN 0.576 nan 8.150 nan 0.000 0.433 133 T N 1.322 115.982 114.554 0.176 0.000 2.797 133 T HA 0.735 5.085 4.350 0.000 0.000 0.279 133 T C -0.962 173.823 174.700 0.142 0.000 0.991 133 T CA 0.122 62.226 62.100 0.007 0.000 0.979 133 T CB 0.116 68.948 68.868 -0.060 0.000 0.943 133 T HN 1.132 nan 8.240 nan 0.000 0.444 134 F N 0.238 120.153 119.950 -0.059 0.000 2.741 134 F HA 0.676 5.203 4.527 0.000 0.000 0.311 134 F C -1.932 173.788 175.800 -0.133 0.000 1.149 134 F CA -1.806 56.181 58.000 -0.022 0.000 0.930 134 F CB 0.788 39.854 39.000 0.110 0.000 1.312 134 F HN 0.346 nan 8.300 nan 0.000 0.450 135 Y N 1.240 121.679 120.300 0.231 0.000 2.352 135 Y HA 0.520 5.070 4.550 0.000 0.000 0.326 135 Y C -0.049 175.944 175.900 0.155 0.000 1.166 135 Y CA -0.295 57.858 58.100 0.088 0.000 1.182 135 Y CB 1.539 40.040 38.460 0.069 0.000 1.216 135 Y HN 0.519 nan 8.280 nan 0.000 0.474 136 Q N 2.225 122.133 119.800 0.181 0.000 2.322 136 Q HA 0.340 4.680 4.340 0.000 0.000 0.265 136 Q C -1.696 174.246 176.000 -0.097 0.000 0.985 136 Q CA -0.776 55.073 55.803 0.077 0.000 0.849 136 Q CB 1.759 30.618 28.738 0.202 0.000 1.274 136 Q HN 0.610 nan 8.270 nan 0.000 0.449 137 Y N 0.994 121.128 120.300 -0.277 0.000 2.360 137 Y HA 0.423 4.973 4.550 0.000 0.000 0.337 137 Y C -0.863 174.784 175.900 -0.422 0.000 1.039 137 Y CA -0.314 57.501 58.100 -0.475 0.000 1.109 137 Y CB 1.201 38.984 38.460 -1.130 0.000 1.201 137 Y HN 0.548 nan 8.280 nan 0.000 0.458 138 W N 0.659 121.956 121.300 -0.005 0.000 2.936 138 W HA 0.679 5.339 4.660 0.000 0.000 0.338 138 W C -0.893 175.951 176.519 0.542 0.000 1.121 138 W CA -0.736 56.787 57.345 0.296 0.000 1.209 138 W CB 2.082 31.669 29.460 0.211 0.000 1.420 138 W HN 0.174 nan 8.180 nan 0.000 0.516 139 S N 1.618 117.848 115.700 0.884 0.000 2.789 139 S HA 0.538 5.008 4.470 0.000 0.000 0.286 139 S C -1.256 173.791 174.600 0.745 0.000 1.153 139 S CA -0.618 58.069 58.200 0.812 0.000 1.084 139 S CB 0.912 64.503 63.200 0.653 0.000 1.036 139 S HN 0.196 nan 8.310 nan 0.000 0.484 140 V N 4.432 124.747 119.914 0.668 0.000 2.347 140 V HA 0.440 4.560 4.120 0.000 0.000 0.280 140 V C 0.539 176.802 176.094 0.282 0.000 1.021 140 V CA -0.848 61.739 62.300 0.477 0.000 0.847 140 V CB 1.120 33.162 31.823 0.365 0.000 0.990 140 V HN 0.734 nan 8.190 nan 0.000 0.444 141 R N 3.694 124.211 120.500 0.029 0.000 2.489 141 R HA 0.194 4.534 4.340 0.000 0.000 0.287 141 R C 1.238 177.530 176.300 -0.013 0.000 1.053 141 R CA -0.028 55.798 56.100 -0.456 0.000 1.036 141 R CB 0.501 30.547 30.300 -0.423 0.000 0.966 141 R HN 0.653 nan 8.270 nan 0.000 0.432 142 R N 2.037 122.486 120.500 -0.086 0.000 2.075 142 R HA -0.005 4.335 4.340 0.000 0.000 0.226 142 R C 0.009 176.259 176.300 -0.084 0.000 1.114 142 R CA 0.830 56.928 56.100 -0.003 0.000 0.972 142 R CB 0.001 30.293 30.300 -0.014 0.000 0.869 142 R HN 0.552 nan 8.270 nan 0.000 0.437 143 N N 2.017 120.678 118.700 -0.064 0.000 2.521 143 N HA 0.059 4.799 4.740 0.000 0.000 0.236 143 N C -0.847 174.699 175.510 0.061 0.000 1.067 143 N CA 0.044 53.058 53.050 -0.061 0.000 0.939 143 N CB 0.457 38.928 38.487 -0.026 0.000 1.201 143 N HN 0.109 nan 8.380 nan 0.000 0.511 144 H N 1.672 120.707 119.070 -0.058 0.000 2.948 144 H HA 0.161 4.717 4.556 0.000 0.000 0.351 144 H C 1.084 176.438 175.328 0.043 0.000 1.079 144 H CA 0.347 56.377 56.048 -0.030 0.000 1.407 144 H CB 0.707 30.409 29.762 -0.100 0.000 1.373 144 H HN 0.529 nan 8.280 nan 0.000 0.605 145 R N -0.407 120.236 120.500 0.238 0.000 2.716 145 R HA 0.535 4.875 4.340 0.000 0.000 0.271 145 R C -0.772 175.704 176.300 0.294 0.000 1.028 145 R CA -0.825 55.405 56.100 0.217 0.000 0.883 145 R CB 0.712 31.120 30.300 0.180 0.000 1.250 145 R HN 0.356 nan 8.270 nan 0.000 0.465 146 S N -0.137 115.721 115.700 0.264 0.000 2.666 146 S HA 0.270 4.740 4.470 0.000 0.000 0.239 146 S C -0.539 174.207 174.600 0.244 0.000 1.031 146 S CA -0.240 58.171 58.200 0.352 0.000 1.015 146 S CB 0.674 64.051 63.200 0.295 0.000 0.981 146 S HN 0.542 nan 8.310 nan 0.000 0.547 147 S N 0.357 116.004 115.700 -0.089 0.000 2.540 147 S HA 0.857 5.327 4.470 0.000 0.000 0.275 147 S C -0.017 174.157 174.600 -0.710 0.000 1.123 147 S CA -0.460 57.417 58.200 -0.538 0.000 0.907 147 S CB 2.107 65.177 63.200 -0.217 0.000 1.081 147 S HN 0.566 nan 8.310 nan 0.000 0.476 148 G N 1.030 109.217 108.800 -1.022 0.000 2.345 148 G HA2 0.434 4.394 3.960 0.000 0.000 0.285 148 G HA3 0.434 4.394 3.960 0.000 0.000 0.285 148 G C -1.751 172.979 174.900 -0.284 0.000 1.297 148 G CA -0.657 44.156 45.100 -0.479 0.000 0.875 148 G HN 0.740 nan 8.290 nan 0.000 0.506 149 S N -1.181 114.537 115.700 0.030 0.000 2.521 149 S HA 0.711 5.181 4.470 0.000 0.000 0.295 149 S C -0.646 174.097 174.600 0.237 0.000 1.098 149 S CA -0.560 57.733 58.200 0.155 0.000 0.999 149 S CB 1.950 65.202 63.200 0.087 0.000 1.034 149 S HN 0.991 nan 8.310 nan 0.000 0.483 150 V N 3.599 123.669 119.914 0.260 0.000 2.378 150 V HA 0.382 4.502 4.120 0.000 0.000 0.288 150 V C -0.230 175.906 176.094 0.070 0.000 1.016 150 V CA -0.895 61.522 62.300 0.195 0.000 0.840 150 V CB 1.447 33.388 31.823 0.198 0.000 0.994 150 V HN 0.832 nan 8.190 nan 0.000 0.431 151 N N 3.575 122.283 118.700 0.014 0.000 2.482 151 N HA 0.050 4.790 4.740 0.000 0.000 0.242 151 N C 1.483 176.894 175.510 -0.164 0.000 1.100 151 N CA 0.474 53.479 53.050 -0.075 0.000 0.946 151 N CB 1.448 39.878 38.487 -0.095 0.000 1.227 151 N HN 0.809 nan 8.380 nan 0.000 0.508 152 T N 0.812 115.223 114.554 -0.239 0.000 2.759 152 T HA -0.181 4.169 4.350 0.000 0.000 0.269 152 T C 1.785 175.995 174.700 -0.817 0.000 1.042 152 T CA 1.212 62.963 62.100 -0.582 0.000 1.140 152 T CB -0.329 68.170 68.868 -0.615 0.000 0.864 152 T HN 0.359 nan 8.240 nan 0.000 0.455 153 A N 2.681 125.250 122.820 -0.419 0.000 1.940 153 A HA -0.181 4.139 4.320 0.000 0.000 0.219 153 A C 2.385 179.762 177.584 -0.345 0.000 1.176 153 A CA 1.832 53.706 52.037 -0.271 0.000 0.631 153 A CB -0.905 18.014 19.000 -0.135 0.000 0.814 153 A HN 0.534 nan 8.150 nan 0.000 0.446 154 N N -0.424 118.027 118.700 -0.414 0.000 2.166 154 N HA -0.136 4.604 4.740 0.000 0.000 0.186 154 N C 1.563 176.658 175.510 -0.691 0.000 1.019 154 N CA 1.573 54.327 53.050 -0.493 0.000 0.856 154 N CB -0.550 37.612 38.487 -0.542 0.000 0.993 154 N HN 0.680 nan 8.380 nan 0.000 0.426 155 H N -0.759 117.868 119.070 -0.738 0.000 2.343 155 H HA 0.031 4.587 4.556 0.000 0.000 0.303 155 H C 1.632 176.242 175.328 -1.198 0.000 1.068 155 H CA 0.747 56.142 56.048 -1.089 0.000 1.359 155 H CB -0.337 28.615 29.762 -1.350 0.000 1.402 155 H HN 0.167 nan 8.280 nan 0.000 0.515 156 F N 1.480 120.981 119.950 -0.748 0.000 2.171 156 F HA -0.151 4.376 4.527 0.000 0.000 0.300 156 F C 2.412 178.041 175.800 -0.284 0.000 1.090 156 F CA 1.084 58.789 58.000 -0.492 0.000 1.293 156 F CB -1.011 37.789 39.000 -0.333 0.000 1.013 156 F HN 0.190 nan 8.300 nan 0.000 0.486 157 N N 0.324 118.957 118.700 -0.112 0.000 2.188 157 N HA -0.101 4.639 4.740 0.000 0.000 0.184 157 N C 1.843 177.306 175.510 -0.077 0.000 1.018 157 N CA 1.284 54.283 53.050 -0.085 0.000 0.858 157 N CB -0.237 38.180 38.487 -0.116 0.000 0.989 157 N HN 0.116 nan 8.380 nan 0.000 0.426 158 A N -0.222 122.503 122.820 -0.158 0.000 1.898 158 A HA -0.083 4.237 4.320 0.000 0.000 0.216 158 A C 1.710 179.371 177.584 0.129 0.000 1.181 158 A CA 1.089 53.086 52.037 -0.065 0.000 0.620 158 A CB -1.024 17.888 19.000 -0.146 0.000 0.819 158 A HN 0.497 nan 8.150 nan 0.000 0.442 159 W N -0.263 121.048 121.300 0.017 0.000 2.388 159 W HA 0.015 4.675 4.660 -0.000 0.000 0.294 159 W C 2.766 179.245 176.519 -0.067 0.000 1.212 159 W CA 0.544 57.887 57.345 -0.003 0.000 1.271 159 W CB -1.254 28.146 29.460 -0.101 0.000 1.126 159 W HN 0.437 nan 8.180 nan 0.000 0.535 160 A N 0.104 123.006 122.820 0.137 0.000 1.940 160 A HA -0.245 4.075 4.320 0.000 0.000 0.219 160 A C 1.917 179.526 177.584 0.040 0.000 1.176 160 A CA 1.963 54.024 52.037 0.041 0.000 0.631 160 A CB -0.735 18.269 19.000 0.007 0.000 0.814 160 A HN 0.247 nan 8.150 nan 0.000 0.446 161 Q N -0.686 119.146 119.800 0.053 0.000 2.224 161 Q HA -0.079 4.261 4.340 0.000 0.000 0.203 161 Q C 1.776 177.811 176.000 0.059 0.000 0.970 161 Q CA 1.223 57.051 55.803 0.041 0.000 0.865 161 Q CB -0.041 28.716 28.738 0.032 0.000 0.922 161 Q HN 0.590 nan 8.270 nan 0.000 0.445 162 Q N -1.645 118.217 119.800 0.103 0.000 2.403 162 Q HA 0.219 4.559 4.340 0.000 0.000 0.203 162 Q C 0.697 176.751 176.000 0.089 0.000 0.932 162 Q CA 0.805 56.675 55.803 0.110 0.000 0.945 162 Q CB 1.005 29.850 28.738 0.180 0.000 1.045 162 Q HN 0.446 nan 8.270 nan 0.000 0.511 163 G N 0.500 109.336 108.800 0.061 0.000 2.192 163 G HA2 -0.210 3.750 3.960 0.000 0.000 0.193 163 G HA3 -0.210 3.750 3.960 0.000 0.000 0.193 163 G C -0.330 174.570 174.900 0.000 0.000 0.999 163 G CA -0.047 45.070 45.100 0.028 0.000 0.659 163 G HN 0.277 nan 8.290 nan 0.000 0.503 164 L N 1.800 123.000 121.223 -0.039 0.000 2.349 164 L HA 0.806 5.146 4.340 0.000 0.000 0.275 164 L C 0.444 177.231 176.870 -0.138 0.000 1.115 164 L CA 0.789 55.506 54.840 -0.205 0.000 0.820 164 L CB 1.765 43.462 42.059 -0.604 0.000 1.135 164 L HN 0.183 nan 8.230 nan 0.000 0.445 165 T N 6.194 120.666 114.554 -0.136 0.000 3.305 165 T HA 0.378 4.728 4.350 0.000 0.000 0.348 165 T C -0.201 174.423 174.700 -0.126 0.000 1.394 165 T CA -0.544 61.492 62.100 -0.106 0.000 1.549 165 T CB -0.657 68.174 68.868 -0.062 0.000 0.962 165 T HN 0.517 nan 8.240 nan 0.000 0.609 166 L N 3.031 124.143 121.223 -0.185 0.000 2.559 166 L HA 0.330 4.670 4.340 0.000 0.000 0.282 166 L C 1.580 178.357 176.870 -0.157 0.000 1.232 166 L CA 0.235 54.948 54.840 -0.212 0.000 0.885 166 L CB 0.385 42.224 42.059 -0.368 0.000 1.131 166 L HN 0.666 nan 8.230 nan 0.000 0.498 167 G N 1.838 110.566 108.800 -0.120 0.000 2.992 167 G HA2 0.124 4.084 3.960 0.000 0.000 0.201 167 G HA3 0.124 4.084 3.960 0.000 0.000 0.201 167 G C -0.173 174.669 174.900 -0.097 0.000 2.057 167 G CA -0.135 44.911 45.100 -0.090 0.000 0.800 167 G HN 0.495 nan 8.290 nan 0.000 0.700 168 T N 3.097 117.605 114.554 -0.077 0.000 2.749 168 T HA 0.427 4.777 4.350 0.000 0.000 0.295 168 T C 0.214 174.867 174.700 -0.079 0.000 0.936 168 T CA -0.251 61.805 62.100 -0.073 0.000 1.060 168 T CB 0.926 69.758 68.868 -0.059 0.000 0.904 168 T HN 0.039 nan 8.240 nan 0.000 0.500 169 M N 3.495 123.046 119.600 -0.083 0.000 2.200 169 M HA 0.267 4.747 4.480 0.000 0.000 0.355 169 M C 0.498 176.763 176.300 -0.058 0.000 1.283 169 M CA -0.257 55.003 55.300 -0.068 0.000 1.124 169 M CB 0.355 32.918 32.600 -0.062 0.000 1.625 169 M HN 0.661 nan 8.290 nan 0.000 0.463 170 D N 1.771 122.126 120.400 -0.076 0.000 2.390 170 D HA 0.284 4.924 4.640 0.000 0.000 0.279 170 D C -0.616 175.627 176.300 -0.094 0.000 1.193 170 D CA -0.081 53.845 54.000 -0.123 0.000 1.112 170 D CB 0.448 41.119 40.800 -0.214 0.000 1.182 170 D HN 0.471 nan 8.370 nan 0.000 0.569 171 Y N 0.025 120.235 120.300 -0.150 0.000 2.426 171 Y HA 0.334 4.884 4.550 0.000 0.000 0.344 171 Y C -0.408 175.494 175.900 0.003 0.000 1.256 171 Y CA -0.609 57.395 58.100 -0.160 0.000 1.451 171 Y CB 0.214 38.517 38.460 -0.262 0.000 1.342 171 Y HN 0.194 nan 8.280 nan 0.000 0.600 172 Q N 4.526 124.570 119.800 0.408 0.000 2.374 172 Q HA 0.556 4.896 4.340 0.000 0.000 0.250 172 Q C -1.671 174.648 176.000 0.531 0.000 0.918 172 Q CA -0.571 55.471 55.803 0.398 0.000 0.778 172 Q CB 1.201 30.190 28.738 0.418 0.000 1.328 172 Q HN 0.907 nan 8.270 nan 0.000 0.445 173 I N -0.611 120.219 120.570 0.434 0.000 3.145 173 I HA 0.709 4.879 4.170 0.000 0.000 0.313 173 I C -1.039 175.258 176.117 0.300 0.000 1.122 173 I CA -1.312 60.203 61.300 0.358 0.000 0.987 173 I CB 2.183 40.333 38.000 0.249 0.000 1.236 173 I HN 0.182 nan 8.210 nan 0.000 0.453 174 V N 2.940 122.995 119.914 0.235 0.000 2.364 174 V HA 0.774 4.894 4.120 0.000 0.000 0.272 174 V C 0.398 176.597 176.094 0.175 0.000 1.036 174 V CA -0.040 62.378 62.300 0.198 0.000 0.880 174 V CB 0.688 32.640 31.823 0.215 0.000 0.991 174 V HN 0.920 nan 8.190 nan 0.000 0.460 175 A N 4.820 127.732 122.820 0.154 0.000 2.469 175 A HA 0.902 5.222 4.320 0.000 0.000 0.299 175 A C -1.068 176.572 177.584 0.093 0.000 1.098 175 A CA -0.607 51.490 52.037 0.099 0.000 0.737 175 A CB 2.086 21.115 19.000 0.048 0.000 1.312 175 A HN 0.538 nan 8.150 nan 0.000 0.414 176 V N 1.321 121.315 119.914 0.134 0.000 2.398 176 V HA 0.472 4.592 4.120 0.000 0.000 0.286 176 V C -0.013 175.940 176.094 -0.235 0.000 1.026 176 V CA -0.293 62.031 62.300 0.040 0.000 0.868 176 V CB 1.224 33.214 31.823 0.278 0.000 0.982 176 V HN 0.963 nan 8.190 nan 0.000 0.443 177 E N 2.791 122.656 120.200 -0.559 0.000 2.199 177 E HA 0.728 5.079 4.350 0.000 0.000 0.269 177 E C -0.223 175.746 176.600 -1.053 0.000 0.899 177 E CA -0.468 55.377 56.400 -0.924 0.000 0.772 177 E CB 2.021 31.066 29.700 -1.091 0.000 1.155 177 E HN 0.827 nan 8.360 nan 0.000 0.408 178 G N 2.276 110.150 108.800 -1.544 0.000 2.571 178 G HA2 0.423 4.383 3.960 0.000 0.000 0.304 178 G HA3 0.423 4.383 3.960 0.000 0.000 0.304 178 G C -2.110 172.555 174.900 -0.392 0.000 1.314 178 G CA -0.502 44.010 45.100 -0.980 0.000 0.975 178 G HN 0.454 nan 8.290 nan 0.000 0.485 179 Y N 1.748 121.977 120.300 -0.118 0.000 2.445 179 Y HA 0.438 4.988 4.550 0.000 0.000 0.332 179 Y C -0.191 175.850 175.900 0.236 0.000 1.037 179 Y CA -1.705 56.428 58.100 0.054 0.000 1.296 179 Y CB 0.336 38.867 38.460 0.117 0.000 1.099 179 Y HN 0.623 nan 8.280 nan 0.000 0.496 180 F N 2.584 122.348 119.950 -0.309 0.000 2.866 180 F HA -0.285 4.242 4.527 0.000 0.000 0.254 180 F C 0.472 176.274 175.800 0.004 0.000 1.009 180 F CA 1.303 59.146 58.000 -0.261 0.000 0.907 180 F CB -1.580 37.130 39.000 -0.484 0.000 0.859 180 F HN 0.459 nan 8.300 nan 0.000 0.842 181 S N -2.601 113.261 115.700 0.270 0.000 3.144 181 S HA 0.929 5.399 4.470 0.000 0.000 0.325 181 S C -0.219 174.584 174.600 0.338 0.000 1.161 181 S CA -0.287 58.108 58.200 0.325 0.000 0.920 181 S CB 2.564 66.009 63.200 0.409 0.000 1.340 181 S HN 0.141 nan 8.310 nan 0.000 0.681 182 S N -1.419 114.325 115.700 0.072 0.000 2.661 182 S HA 1.015 5.485 4.470 0.000 0.000 0.285 182 S C -0.135 173.815 174.600 -1.084 0.000 1.138 182 S CA -0.185 57.728 58.200 -0.479 0.000 0.855 182 S CB 1.369 64.417 63.200 -0.253 0.000 1.136 182 S HN 1.792 nan 8.310 nan 0.000 0.484 183 G N 0.615 108.457 108.800 -1.598 0.000 2.359 183 G HA2 0.465 4.425 3.960 0.000 0.000 0.293 183 G HA3 0.465 4.425 3.960 0.000 0.000 0.293 183 G C -1.434 172.616 174.900 -1.416 0.000 1.300 183 G CA -0.044 44.128 45.100 -1.547 0.000 0.888 183 G HN 1.442 nan 8.290 nan 0.000 0.541 184 S N -1.435 113.840 115.700 -0.709 0.000 2.550 184 S HA 1.027 5.497 4.470 0.000 0.000 0.270 184 S C -0.515 174.186 174.600 0.168 0.000 1.145 184 S CA 0.317 58.434 58.200 -0.139 0.000 0.852 184 S CB 1.752 64.874 63.200 -0.129 0.000 1.119 184 S HN 2.632 nan 8.310 nan 0.000 0.465 185 A N 0.695 123.687 122.820 0.286 0.000 2.589 185 A HA 0.863 5.183 4.320 0.000 0.000 0.296 185 A C -0.796 176.816 177.584 0.048 0.000 1.062 185 A CA -0.513 51.684 52.037 0.267 0.000 0.686 185 A CB 1.586 20.889 19.000 0.503 0.000 1.282 185 A HN 1.510 nan 8.150 nan 0.000 0.404 186 S N 1.988 117.660 115.700 -0.046 0.000 2.789 186 S HA 0.631 5.101 4.470 0.000 0.000 0.286 186 S C -1.164 173.291 174.600 -0.242 0.000 1.153 186 S CA -0.468 57.620 58.200 -0.187 0.000 1.084 186 S CB -0.038 63.099 63.200 -0.106 0.000 1.036 186 S HN 0.561 nan 8.310 nan 0.000 0.484 187 I N 3.745 123.986 120.570 -0.548 0.000 2.509 187 I HA 0.452 4.622 4.170 0.000 0.000 0.293 187 I C 0.008 175.916 176.117 -0.347 0.000 1.020 187 I CA -0.468 60.579 61.300 -0.423 0.000 1.088 187 I CB 1.967 39.682 38.000 -0.476 0.000 1.267 187 I HN 0.464 nan 8.210 nan 0.000 0.430 188 T N 5.296 119.796 114.554 -0.089 0.000 2.792 188 T HA 0.552 4.902 4.350 0.000 0.000 0.280 188 T C -0.082 174.654 174.700 0.060 0.000 0.990 188 T CA -0.524 61.551 62.100 -0.041 0.000 0.960 188 T CB 1.977 70.823 68.868 -0.038 0.000 0.939 188 T HN 0.464 nan 8.240 nan 0.000 0.439 189 V N 1.315 121.233 119.914 0.007 0.000 2.850 189 V HA 1.025 5.145 4.120 0.000 0.000 0.315 189 V C -0.182 175.923 176.094 0.019 0.000 1.064 189 V CA -0.610 61.740 62.300 0.084 0.000 0.979 189 V CB 1.609 33.457 31.823 0.042 0.000 1.039 189 V HN 1.074 nan 8.190 nan 0.000 0.452 190 S N 0.000 115.891 115.700 0.318 0.000 2.498 190 S HA 0.000 4.470 4.470 0.000 0.000 0.327 190 S CA 0.000 58.482 58.200 0.470 0.000 1.107 190 S CB 0.000 63.379 63.200 0.299 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517