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 3kpp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQYAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.736 174.900 -0.274 0.000 0.946 1 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 2 S N 0.117 115.636 115.700 -0.301 0.000 2.601 2 S HA 0.716 5.184 4.470 -0.002 0.000 0.271 2 S C -0.458 173.840 174.600 -0.503 0.000 1.305 2 S CA -0.188 57.858 58.200 -0.258 0.000 1.022 2 S CB 0.995 64.120 63.200 -0.126 0.000 0.940 2 S HN 0.705 nan 8.310 nan 0.000 0.525 3 H N 0.073 119.144 119.070 0.001 0.000 2.928 3 H HA 0.647 5.201 4.556 -0.003 0.000 0.371 3 H C -0.750 174.593 175.328 0.026 0.000 1.186 3 H CA -0.581 55.473 56.048 0.010 0.000 1.134 3 H CB 2.005 31.764 29.762 -0.006 0.000 1.824 3 H HN 0.891 nan 8.280 nan 0.000 0.554 4 S N 1.185 116.992 115.700 0.178 0.000 2.548 4 S HA 0.638 5.107 4.470 -0.002 0.000 0.286 4 S C -0.572 174.108 174.600 0.133 0.000 1.098 4 S CA -0.932 57.344 58.200 0.127 0.000 0.930 4 S CB 2.626 65.876 63.200 0.082 0.000 1.070 4 S HN 0.604 nan 8.310 nan 0.000 0.480 5 M N 2.614 122.277 119.600 0.105 0.000 2.321 5 M HA 0.648 5.127 4.480 -0.002 0.000 0.315 5 M C -1.517 174.784 176.300 0.002 0.000 1.052 5 M CA -0.378 54.983 55.300 0.102 0.000 0.936 5 M CB 1.483 34.157 32.600 0.123 0.000 1.639 5 M HN 0.764 nan 8.290 nan 0.000 0.433 6 R N 3.477 123.934 120.500 -0.072 0.000 2.604 6 R HA 0.433 4.771 4.340 -0.002 0.000 0.281 6 R C -2.146 173.847 176.300 -0.512 0.000 1.020 6 R CA -0.578 55.325 56.100 -0.329 0.000 0.899 6 R CB 1.930 31.977 30.300 -0.421 0.000 1.205 6 R HN 0.716 nan 8.270 nan 0.000 0.450 7 Y N 1.454 121.453 120.300 -0.502 0.000 2.377 7 Y HA 0.491 5.040 4.550 -0.003 0.000 0.339 7 Y C -0.203 175.432 175.900 -0.442 0.000 1.011 7 Y CA -0.575 57.360 58.100 -0.276 0.000 1.093 7 Y CB 1.501 39.843 38.460 -0.197 0.000 1.201 7 Y HN 0.366 nan 8.280 nan 0.000 0.455 8 F N 3.301 123.446 119.950 0.324 0.000 2.403 8 F HA 0.400 4.926 4.527 -0.001 0.000 0.355 8 F C -1.001 174.999 175.800 0.333 0.000 1.119 8 F CA -1.141 57.001 58.000 0.237 0.000 1.007 8 F CB 0.644 39.743 39.000 0.165 0.000 1.194 8 F HN 0.307 nan 8.300 nan 0.000 0.443 9 Y N 1.250 121.633 120.300 0.137 0.000 2.323 9 Y HA 0.538 5.086 4.550 -0.003 0.000 0.331 9 Y C 0.358 176.235 175.900 -0.038 0.000 1.092 9 Y CA -1.744 56.313 58.100 -0.071 0.000 1.150 9 Y CB 1.694 40.095 38.460 -0.097 0.000 1.200 9 Y HN 0.381 nan 8.280 nan 0.000 0.472 10 T N 2.549 117.098 114.554 -0.008 0.000 2.881 10 T HA 0.717 5.066 4.350 -0.002 0.000 0.291 10 T C -0.695 174.039 174.700 0.057 0.000 0.990 10 T CA -0.710 61.423 62.100 0.055 0.000 0.976 10 T CB 1.086 69.976 68.868 0.037 0.000 0.970 10 T HN 0.674 nan 8.240 nan 0.000 0.438 11 A N 4.327 127.278 122.820 0.217 0.000 2.291 11 A HA 0.822 5.140 4.320 -0.002 0.000 0.311 11 A C -0.474 177.248 177.584 0.230 0.000 1.224 11 A CA -0.780 51.445 52.037 0.314 0.000 0.821 11 A CB 0.409 19.696 19.000 0.479 0.000 1.172 11 A HN 0.826 nan 8.150 nan 0.000 0.494 12 M N 2.951 122.657 119.600 0.176 0.000 2.134 12 M HA 0.325 4.804 4.480 -0.002 0.000 0.310 12 M C 0.393 176.766 176.300 0.121 0.000 0.966 12 M CA -0.279 55.096 55.300 0.125 0.000 0.922 12 M CB 2.098 34.743 32.600 0.074 0.000 1.537 12 M HN 0.744 nan 8.290 nan 0.000 0.424 13 S N 3.066 118.844 115.700 0.130 0.000 2.603 13 S HA 0.702 5.170 4.470 -0.002 0.000 0.268 13 S C -0.033 174.609 174.600 0.068 0.000 1.317 13 S CA -0.763 57.506 58.200 0.116 0.000 1.012 13 S CB 0.699 63.993 63.200 0.156 0.000 0.926 13 S HN 0.857 nan 8.310 nan 0.000 0.539 14 R N -0.734 119.800 120.500 0.058 0.000 2.924 14 R HA 0.327 4.666 4.340 -0.002 0.000 0.233 14 R C -3.457 172.862 176.300 0.033 0.000 1.685 14 R CA -1.375 54.744 56.100 0.032 0.000 1.462 14 R CB -0.408 29.909 30.300 0.028 0.000 1.542 14 R HN 0.348 nan 8.270 nan 0.000 0.667 15 P HA 0.041 nan 4.420 nan 0.000 0.261 15 P C 0.964 178.278 177.300 0.024 0.000 1.183 15 P CA 1.688 64.809 63.100 0.036 0.000 0.761 15 P CB 0.930 32.654 31.700 0.041 0.000 0.785 16 G N 3.261 112.075 108.800 0.023 0.000 2.176 16 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.253 16 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.253 16 G C 0.607 175.516 174.900 0.015 0.000 0.979 16 G CA -0.303 44.807 45.100 0.017 0.000 0.641 16 G HN 0.572 nan 8.290 nan 0.000 0.530 17 R N 0.113 120.623 120.500 0.017 0.000 2.727 17 R HA 0.501 4.840 4.340 -0.002 0.000 0.410 17 R C 0.971 177.283 176.300 0.020 0.000 1.101 17 R CA 0.366 56.475 56.100 0.015 0.000 1.045 17 R CB 0.674 30.981 30.300 0.012 0.000 1.380 17 R HN 1.495 nan 8.270 nan 0.000 0.587 18 G N 1.021 109.835 108.800 0.023 0.000 2.685 18 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.387 18 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.387 18 G C -0.757 174.165 174.900 0.037 0.000 1.324 18 G CA -0.910 44.206 45.100 0.027 0.000 0.878 18 G HN 0.112 nan 8.290 nan 0.000 0.527 19 E N 0.752 120.977 120.200 0.042 0.000 2.374 19 E HA 0.420 4.768 4.350 -0.002 0.000 0.260 19 E C -1.989 174.654 176.600 0.072 0.000 1.101 19 E CA -1.344 55.088 56.400 0.054 0.000 0.907 19 E CB 0.348 30.079 29.700 0.052 0.000 1.014 19 E HN 0.247 nan 8.360 nan 0.000 0.427 20 P HA 0.007 nan 4.420 nan 0.000 0.265 20 P C -0.155 177.231 177.300 0.144 0.000 1.193 20 P CA 0.337 63.509 63.100 0.119 0.000 0.765 20 P CB 0.400 32.187 31.700 0.146 0.000 0.823 21 R N 3.263 123.841 120.500 0.131 0.000 2.491 21 R HA 0.308 4.646 4.340 -0.002 0.000 0.283 21 R C -0.988 175.444 176.300 0.221 0.000 1.072 21 R CA -0.175 56.006 56.100 0.137 0.000 1.048 21 R CB 0.015 30.357 30.300 0.071 0.000 0.983 21 R HN 0.361 nan 8.270 nan 0.000 0.450 22 F N 6.084 126.084 119.950 0.082 0.000 2.477 22 F HA 0.495 5.021 4.527 -0.002 0.000 0.335 22 F C -1.167 174.704 175.800 0.118 0.000 1.130 22 F CA -0.821 57.236 58.000 0.096 0.000 0.948 22 F CB 0.928 39.999 39.000 0.119 0.000 1.154 22 F HN 0.340 nan 8.300 nan 0.000 0.439 23 I N 5.099 125.304 120.570 -0.608 0.000 2.465 23 I HA 0.415 4.583 4.170 -0.002 0.000 0.291 23 I C -0.641 175.085 176.117 -0.650 0.000 1.014 23 I CA -0.452 60.588 61.300 -0.433 0.000 1.093 23 I CB 2.436 40.325 38.000 -0.184 0.000 1.267 23 I HN 0.507 nan 8.210 nan 0.000 0.431 24 T N 5.479 119.830 114.554 -0.338 0.000 2.841 24 T HA 0.640 4.989 4.350 -0.002 0.000 0.283 24 T C -0.620 174.134 174.700 0.090 0.000 1.000 24 T CA -0.568 61.467 62.100 -0.109 0.000 0.977 24 T CB 1.934 70.744 68.868 -0.097 0.000 0.979 24 T HN 0.400 nan 8.240 nan 0.000 0.446 25 V N 0.065 120.111 119.914 0.220 0.000 2.876 25 V HA 1.049 5.167 4.120 -0.002 0.000 0.312 25 V C -0.031 176.211 176.094 0.248 0.000 1.085 25 V CA -0.946 61.451 62.300 0.163 0.000 0.945 25 V CB 1.821 33.731 31.823 0.144 0.000 1.017 25 V HN 0.996 nan 8.190 nan 0.000 0.428 26 G N 1.834 110.559 108.800 -0.124 0.000 2.513 26 G HA2 0.701 4.659 3.960 -0.002 0.000 0.317 26 G HA3 0.701 4.659 3.960 -0.002 0.000 0.317 26 G C -1.934 172.774 174.900 -0.319 0.000 1.277 26 G CA -0.621 44.229 45.100 -0.418 0.000 0.955 26 G HN 0.652 nan 8.290 nan 0.000 0.484 27 Y N 0.412 120.817 120.300 0.175 0.000 2.485 27 Y HA 0.541 5.090 4.550 -0.002 0.000 0.345 27 Y C -0.019 176.171 175.900 0.483 0.000 0.998 27 Y CA -0.797 57.563 58.100 0.432 0.000 1.059 27 Y CB 2.871 41.548 38.460 0.362 0.000 1.234 27 Y HN 0.363 nan 8.280 nan 0.000 0.461 28 V N 4.072 124.343 119.914 0.595 0.000 2.384 28 V HA 0.284 4.403 4.120 -0.002 0.000 0.287 28 V C -0.193 176.128 176.094 0.379 0.000 1.020 28 V CA -0.828 61.666 62.300 0.324 0.000 0.850 28 V CB 0.963 32.837 31.823 0.084 0.000 0.987 28 V HN 0.976 nan 8.190 nan 0.000 0.436 29 D N 3.345 123.927 120.400 0.303 0.000 3.574 29 D HA -0.239 4.400 4.640 -0.002 0.000 0.153 29 D C 0.391 176.884 176.300 0.322 0.000 0.965 29 D CA 1.791 55.953 54.000 0.270 0.000 1.047 29 D CB -0.287 40.696 40.800 0.305 0.000 0.492 29 D HN 0.727 nan 8.370 nan 0.000 0.492 30 D N 0.729 121.347 120.400 0.363 0.000 2.491 30 D HA 0.158 4.797 4.640 -0.002 0.000 0.228 30 D C -0.331 176.426 176.300 0.763 0.000 1.183 30 D CA 0.348 54.617 54.000 0.449 0.000 0.827 30 D CB 0.167 41.077 40.800 0.184 0.000 0.989 30 D HN 0.036 nan 8.370 nan 0.000 0.494 31 T N 1.481 116.471 114.554 0.727 0.000 2.788 31 T HA 0.257 4.606 4.350 -0.002 0.000 0.296 31 T C 0.100 175.018 174.700 0.364 0.000 1.009 31 T CA -0.616 61.813 62.100 0.548 0.000 0.949 31 T CB 1.577 70.741 68.868 0.494 0.000 0.946 31 T HN 0.011 nan 8.240 nan 0.000 0.453 32 L N 5.122 126.334 121.223 -0.018 0.000 2.455 32 L HA 0.336 4.674 4.340 -0.002 0.000 0.272 32 L C 0.384 177.183 176.870 -0.118 0.000 1.174 32 L CA 0.512 55.048 54.840 -0.507 0.000 0.869 32 L CB -0.103 41.649 42.059 -0.511 0.000 1.130 32 L HN 0.753 nan 8.230 nan 0.000 0.474 33 F N 4.017 123.798 119.950 -0.281 0.000 2.834 33 F HA 0.548 5.074 4.527 -0.002 0.000 0.332 33 F C -0.387 175.288 175.800 -0.209 0.000 1.056 33 F CA -0.294 57.502 58.000 -0.339 0.000 1.178 33 F CB 0.073 38.787 39.000 -0.476 0.000 1.037 33 F HN 0.262 nan 8.300 nan 0.000 0.580 34 V N 2.002 121.503 119.914 -0.688 0.000 3.012 34 V HA 0.727 4.845 4.120 -0.002 0.000 0.307 34 V C -1.477 174.497 176.094 -0.200 0.000 1.166 34 V CA -0.779 61.320 62.300 -0.335 0.000 0.974 34 V CB 2.473 34.109 31.823 -0.310 0.000 1.040 34 V HN 0.558 nan 8.190 nan 0.000 0.428 35 R N 4.067 124.551 120.500 -0.028 0.000 2.774 35 R HA 0.823 5.161 4.340 -0.002 0.000 0.272 35 R C -2.084 174.300 176.300 0.140 0.000 1.000 35 R CA -0.645 55.466 56.100 0.019 0.000 0.906 35 R CB 2.002 32.276 30.300 -0.043 0.000 1.227 35 R HN 0.637 nan 8.270 nan 0.000 0.468 36 F N 1.269 121.195 119.950 -0.040 0.000 2.588 36 F HA 0.452 4.977 4.527 -0.003 0.000 0.314 36 F C -1.868 173.890 175.800 -0.070 0.000 1.134 36 F CA -0.579 57.406 58.000 -0.025 0.000 0.961 36 F CB 2.464 41.469 39.000 0.009 0.000 1.239 36 F HN 0.744 nan 8.300 nan 0.000 0.448 37 D N 2.651 122.625 120.400 -0.709 0.000 2.788 37 D HA 0.195 4.833 4.640 -0.002 0.000 0.247 37 D C 0.434 176.328 176.300 -0.677 0.000 1.236 37 D CA -0.013 53.700 54.000 -0.479 0.000 0.898 37 D CB 2.173 42.815 40.800 -0.264 0.000 1.401 37 D HN 0.517 nan 8.370 nan 0.000 0.549 38 S N 2.372 117.876 115.700 -0.326 0.000 2.469 38 S HA -0.137 4.331 4.470 -0.002 0.000 0.238 38 S C 0.900 175.438 174.600 -0.105 0.000 0.998 38 S CA 0.724 58.847 58.200 -0.128 0.000 0.957 38 S CB 0.085 63.411 63.200 0.210 0.000 0.764 38 S HN 0.379 nan 8.310 nan 0.000 0.514 39 D N 1.998 122.330 120.400 -0.113 0.000 2.340 39 D HA 0.415 5.054 4.640 -0.002 0.000 0.220 39 D C 0.896 177.132 176.300 -0.106 0.000 1.039 39 D CA 0.426 54.379 54.000 -0.079 0.000 0.866 39 D CB 0.024 40.792 40.800 -0.054 0.000 0.913 39 D HN 0.607 nan 8.370 nan 0.000 0.523 40 A N -0.081 122.635 122.820 -0.173 0.000 2.448 40 A HA 0.141 4.460 4.320 -0.002 0.000 0.239 40 A C 1.697 179.217 177.584 -0.107 0.000 1.080 40 A CA 0.136 52.079 52.037 -0.157 0.000 0.779 40 A CB 0.321 19.187 19.000 -0.224 0.000 1.026 40 A HN 0.099 nan 8.150 nan 0.000 0.499 41 T N 0.777 115.282 114.554 -0.082 0.000 2.708 41 T HA -0.021 4.327 4.350 -0.002 0.000 0.266 41 T C 0.696 175.368 174.700 -0.046 0.000 1.037 41 T CA 2.058 64.125 62.100 -0.055 0.000 1.146 41 T CB -0.093 68.746 68.868 -0.047 0.000 0.865 41 T HN 0.543 nan 8.240 nan 0.000 0.435 42 S N 1.799 117.468 115.700 -0.052 0.000 2.259 42 S HA 0.369 4.838 4.470 -0.002 0.000 0.181 42 S C -2.812 171.763 174.600 -0.041 0.000 1.589 42 S CA -1.068 57.115 58.200 -0.029 0.000 1.234 42 S CB 1.400 64.592 63.200 -0.014 0.000 1.119 42 S HN 0.122 nan 8.310 nan 0.000 0.458 43 P HA 0.099 nan 4.420 nan 0.000 0.260 43 P C -0.175 177.158 177.300 0.055 0.000 1.185 43 P CA 0.287 63.274 63.100 -0.188 0.000 0.763 43 P CB 0.241 31.790 31.700 -0.253 0.000 0.776 44 R N 1.393 121.926 120.500 0.054 0.000 2.739 44 R HA 0.514 4.853 4.340 -0.002 0.000 0.271 44 R C -0.967 175.567 176.300 0.391 0.000 1.010 44 R CA -1.256 55.017 56.100 0.288 0.000 0.897 44 R CB 1.157 31.544 30.300 0.144 0.000 1.236 44 R HN 0.001 nan 8.270 nan 0.000 0.466 45 K N 1.761 122.445 120.400 0.473 0.000 2.447 45 K HA 0.085 4.404 4.320 -0.002 0.000 0.281 45 K C -0.680 176.107 176.600 0.311 0.000 1.031 45 K CA 0.475 57.031 56.287 0.449 0.000 1.019 45 K CB 0.793 33.585 32.500 0.486 0.000 0.918 45 K HN 0.570 nan 8.250 nan 0.000 0.476 46 E N 3.750 124.052 120.200 0.172 0.000 2.238 46 E HA 0.295 4.644 4.350 -0.002 0.000 0.267 46 E C -2.426 174.127 176.600 -0.079 0.000 0.887 46 E CA -2.153 54.184 56.400 -0.105 0.000 0.769 46 E CB 2.192 31.827 29.700 -0.109 0.000 1.187 46 E HN 0.308 nan 8.360 nan 0.000 0.416 47 P HA 0.122 nan 4.420 nan 0.000 0.275 47 P C -0.238 176.983 177.300 -0.132 0.000 1.227 47 P CA -0.249 62.796 63.100 -0.091 0.000 0.781 47 P CB 0.980 32.554 31.700 -0.210 0.000 0.906 48 R N 0.846 121.261 120.500 -0.140 0.000 2.566 48 R HA 0.514 4.853 4.340 -0.002 0.000 0.388 48 R C -0.164 176.017 176.300 -0.198 0.000 0.989 48 R CA -0.240 55.763 56.100 -0.162 0.000 1.164 48 R CB 0.895 31.099 30.300 -0.161 0.000 1.459 48 R HN 0.584 nan 8.270 nan 0.000 0.553 49 A N 0.995 123.631 122.820 -0.307 0.000 2.520 49 A HA 0.559 4.877 4.320 -0.002 0.000 0.298 49 A C -2.223 175.063 177.584 -0.496 0.000 1.051 49 A CA -1.096 50.670 52.037 -0.452 0.000 0.690 49 A CB 1.899 20.428 19.000 -0.786 0.000 1.281 49 A HN -0.188 nan 8.150 nan 0.000 0.402 50 P HA -0.148 nan 4.420 nan 0.000 0.216 50 P C 1.408 178.639 177.300 -0.115 0.000 1.150 50 P CA 1.627 64.639 63.100 -0.146 0.000 0.837 50 P CB -0.194 31.493 31.700 -0.021 0.000 0.786 51 W N -0.433 120.870 121.300 0.004 0.000 2.525 51 W HA 0.032 4.690 4.660 -0.003 0.000 0.259 51 W C 1.329 177.843 176.519 -0.009 0.000 1.253 51 W CA -0.168 57.172 57.345 -0.008 0.000 1.262 51 W CB -1.398 28.043 29.460 -0.031 0.000 1.122 51 W HN -0.135 nan 8.180 nan 0.000 0.607 52 I N 1.689 122.041 120.570 -0.363 0.000 3.419 52 I HA -0.056 4.113 4.170 -0.002 0.000 0.286 52 I C 2.142 178.327 176.117 0.113 0.000 1.268 52 I CA 1.009 62.200 61.300 -0.183 0.000 1.414 52 I CB -0.292 37.510 38.000 -0.330 0.000 1.074 52 I HN -0.123 nan 8.210 nan 0.000 0.457 53 E N -0.253 119.996 120.200 0.082 0.000 2.268 53 E HA -0.264 4.085 4.350 -0.002 0.000 0.195 53 E C 1.906 178.610 176.600 0.174 0.000 0.995 53 E CA 0.579 57.065 56.400 0.144 0.000 0.836 53 E CB -0.084 29.625 29.700 0.014 0.000 0.763 53 E HN 0.555 nan 8.360 nan 0.000 0.491 54 Q N 0.887 120.760 119.800 0.123 0.000 2.248 54 Q HA -0.150 4.189 4.340 -0.002 0.000 0.208 54 Q C 0.061 176.113 176.000 0.087 0.000 0.984 54 Q CA 0.828 56.692 55.803 0.101 0.000 0.875 54 Q CB 0.240 29.037 28.738 0.099 0.000 0.910 54 Q HN 0.138 nan 8.270 nan 0.000 0.433 55 E N 0.385 120.606 120.200 0.035 0.000 2.384 55 E HA 0.100 4.449 4.350 -0.002 0.000 0.266 55 E C 0.044 176.713 176.600 0.114 0.000 1.012 55 E CA 0.313 56.622 56.400 -0.152 0.000 0.901 55 E CB 0.699 29.819 29.700 -0.966 0.000 0.967 55 E HN 0.322 nan 8.360 nan 0.000 0.435 56 G N 3.202 112.066 108.800 0.106 0.000 2.684 56 G HA2 0.074 4.033 3.960 -0.002 0.000 0.255 56 G HA3 0.074 4.033 3.960 -0.002 0.000 0.255 56 G C -1.296 173.808 174.900 0.339 0.000 1.219 56 G CA -0.828 44.393 45.100 0.201 0.000 0.901 56 G HN 0.328 nan 8.290 nan 0.000 0.548 57 P HA -0.089 nan 4.420 nan 0.000 0.219 57 P C 1.023 178.497 177.300 0.290 0.000 1.146 57 P CA 1.193 64.497 63.100 0.340 0.000 0.808 57 P CB 0.324 32.145 31.700 0.201 0.000 0.779 58 E N -0.761 119.563 120.200 0.206 0.000 2.072 58 E HA -0.188 4.160 4.350 -0.002 0.000 0.191 58 E C 2.141 178.823 176.600 0.138 0.000 0.985 58 E CA 0.956 57.445 56.400 0.148 0.000 0.801 58 E CB -1.291 28.476 29.700 0.112 0.000 0.750 58 E HN 0.324 nan 8.360 nan 0.000 0.452 59 Y N -0.382 119.905 120.300 -0.021 0.000 2.081 59 Y HA -0.308 4.241 4.550 -0.003 0.000 0.280 59 Y C 1.703 177.496 175.900 -0.179 0.000 1.163 59 Y CA 1.874 59.875 58.100 -0.165 0.000 1.135 59 Y CB -0.358 37.890 38.460 -0.353 0.000 0.970 59 Y HN 0.085 nan 8.280 nan 0.000 0.498 60 W N 0.757 122.255 121.300 0.329 0.000 2.358 60 W HA -0.170 4.488 4.660 -0.003 0.000 0.303 60 W C 2.226 178.793 176.519 0.080 0.000 1.208 60 W CA 0.977 58.449 57.345 0.212 0.000 1.274 60 W CB -0.420 29.168 29.460 0.212 0.000 1.138 60 W HN 0.083 nan 8.180 nan 0.000 0.515 61 D N -0.183 120.377 120.400 0.267 0.000 2.084 61 D HA -0.183 4.456 4.640 -0.002 0.000 0.194 61 D C 2.015 178.350 176.300 0.060 0.000 0.990 61 D CA 1.418 55.507 54.000 0.149 0.000 0.826 61 D CB -0.583 40.291 40.800 0.123 0.000 0.971 61 D HN 0.073 nan 8.370 nan 0.000 0.453 62 R N 0.607 121.109 120.500 0.003 0.000 2.083 62 R HA -0.135 4.203 4.340 -0.002 0.000 0.237 62 R C 1.988 178.217 176.300 -0.117 0.000 1.137 62 R CA 1.244 57.306 56.100 -0.064 0.000 0.951 62 R CB 0.114 30.356 30.300 -0.095 0.000 0.851 62 R HN 0.061 nan 8.270 nan 0.000 0.434 63 E N -0.353 119.731 120.200 -0.194 0.000 2.077 63 E HA -0.134 4.214 4.350 -0.002 0.000 0.193 63 E C 1.984 178.530 176.600 -0.091 0.000 0.989 63 E CA 1.714 57.988 56.400 -0.210 0.000 0.800 63 E CB -0.279 29.209 29.700 -0.353 0.000 0.746 63 E HN 0.388 nan 8.360 nan 0.000 0.452 64 T N 1.335 115.904 114.554 0.024 0.000 2.746 64 T HA -0.190 4.158 4.350 -0.002 0.000 0.267 64 T C 1.877 176.542 174.700 -0.058 0.000 1.039 64 T CA 1.594 63.726 62.100 0.053 0.000 1.142 64 T CB -0.159 68.815 68.868 0.176 0.000 0.866 64 T HN 0.031 nan 8.240 nan 0.000 0.444 65 Q N 0.821 120.596 119.800 -0.042 0.000 2.124 65 Q HA -0.000 4.338 4.340 -0.002 0.000 0.202 65 Q C 2.054 177.980 176.000 -0.125 0.000 0.977 65 Q CA 1.417 57.183 55.803 -0.061 0.000 0.850 65 Q CB -0.687 28.029 28.738 -0.036 0.000 0.901 65 Q HN 0.592 nan 8.270 nan 0.000 0.429 66 I N -0.480 120.001 120.570 -0.148 0.000 2.127 66 I HA -0.316 3.852 4.170 -0.002 0.000 0.241 66 I C 2.159 178.118 176.117 -0.265 0.000 1.075 66 I CA 1.445 62.642 61.300 -0.172 0.000 1.334 66 I CB -0.347 37.560 38.000 -0.156 0.000 1.040 66 I HN 0.103 nan 8.210 nan 0.000 0.405 67 S N 0.331 115.790 115.700 -0.402 0.000 2.382 67 S HA -0.168 4.301 4.470 -0.002 0.000 0.228 67 S C 1.946 176.118 174.600 -0.713 0.000 1.027 67 S CA 1.193 58.960 58.200 -0.723 0.000 0.991 67 S CB -0.172 62.167 63.200 -1.436 0.000 0.823 67 S HN 0.357 nan 8.310 nan 0.000 0.469 68 K N 0.559 120.691 120.400 -0.445 0.000 2.057 68 K HA -0.037 4.282 4.320 -0.002 0.000 0.206 68 K C 2.277 178.789 176.600 -0.148 0.000 1.050 68 K CA 1.467 57.665 56.287 -0.149 0.000 0.935 68 K CB -0.437 32.061 32.500 -0.003 0.000 0.715 68 K HN 0.289 nan 8.250 nan 0.000 0.439 69 T N 1.216 115.668 114.554 -0.170 0.000 2.746 69 T HA -0.110 4.238 4.350 -0.002 0.000 0.267 69 T C 1.507 176.081 174.700 -0.210 0.000 1.039 69 T CA 1.450 63.460 62.100 -0.149 0.000 1.142 69 T CB -0.359 68.438 68.868 -0.118 0.000 0.866 69 T HN 0.341 nan 8.240 nan 0.000 0.444 70 N N 0.464 118.972 118.700 -0.319 0.000 2.094 70 N HA -0.126 4.612 4.740 -0.002 0.000 0.191 70 N C 1.910 176.987 175.510 -0.722 0.000 1.023 70 N CA 1.558 54.324 53.050 -0.472 0.000 0.857 70 N CB -0.235 37.755 38.487 -0.827 0.000 1.013 70 N HN 0.297 nan 8.380 nan 0.000 0.426 71 T N 1.096 115.213 114.554 -0.728 0.000 2.699 71 T HA -0.168 4.181 4.350 -0.002 0.000 0.268 71 T C 1.757 176.358 174.700 -0.165 0.000 1.036 71 T CA 1.126 62.987 62.100 -0.399 0.000 1.147 71 T CB -0.164 68.714 68.868 0.017 0.000 0.862 71 T HN 0.267 nan 8.240 nan 0.000 0.446 72 Q N 0.630 120.349 119.800 -0.135 0.000 2.049 72 Q HA -0.010 4.329 4.340 -0.002 0.000 0.198 72 Q C 2.713 178.656 176.000 -0.095 0.000 0.971 72 Q CA 1.312 57.069 55.803 -0.078 0.000 0.833 72 Q CB -1.257 27.442 28.738 -0.064 0.000 0.896 72 Q HN 0.502 nan 8.270 nan 0.000 0.434 73 T N 1.083 115.556 114.554 -0.135 0.000 2.624 73 T HA -0.197 4.151 4.350 -0.002 0.000 0.268 73 T C 1.763 176.308 174.700 -0.259 0.000 1.041 73 T CA 1.766 63.749 62.100 -0.194 0.000 1.159 73 T CB -0.544 68.198 68.868 -0.211 0.000 0.863 73 T HN 0.291 nan 8.240 nan 0.000 0.434 74 Y N 1.128 121.349 120.300 -0.132 0.000 2.439 74 Y HA 0.036 4.584 4.550 -0.003 0.000 0.292 74 Y C 2.655 178.564 175.900 0.015 0.000 1.130 74 Y CA 0.577 58.669 58.100 -0.013 0.000 1.254 74 Y CB -0.197 38.298 38.460 0.059 0.000 1.000 74 Y HN 0.080 nan 8.280 nan 0.000 0.554 75 R N -0.109 120.434 120.500 0.071 0.000 2.073 75 R HA -0.202 4.136 4.340 -0.002 0.000 0.234 75 R C 2.085 178.377 176.300 -0.014 0.000 1.134 75 R CA 1.694 57.822 56.100 0.047 0.000 0.952 75 R CB -0.253 30.068 30.300 0.035 0.000 0.850 75 R HN 0.225 nan 8.270 nan 0.000 0.433 76 E N 1.037 121.199 120.200 -0.064 0.000 2.051 76 E HA -0.175 4.173 4.350 -0.002 0.000 0.192 76 E C 1.341 177.851 176.600 -0.150 0.000 0.991 76 E CA 1.756 58.095 56.400 -0.102 0.000 0.799 76 E CB -0.188 29.444 29.700 -0.113 0.000 0.748 76 E HN 0.338 nan 8.360 nan 0.000 0.449 77 N N -0.455 118.138 118.700 -0.179 0.000 2.104 77 N HA -0.169 4.570 4.740 -0.002 0.000 0.190 77 N C 1.845 177.234 175.510 -0.201 0.000 1.024 77 N CA 1.257 54.170 53.050 -0.228 0.000 0.853 77 N CB -0.171 38.166 38.487 -0.249 0.000 1.008 77 N HN 0.146 nan 8.380 nan 0.000 0.424 78 L N 0.900 122.085 121.223 -0.062 0.000 2.046 78 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 78 L C 2.482 179.304 176.870 -0.080 0.000 1.077 78 L CA 1.143 55.981 54.840 -0.003 0.000 0.747 78 L CB -0.253 41.879 42.059 0.121 0.000 0.896 78 L HN 0.147 nan 8.230 nan 0.000 0.432 79 R N -0.879 119.567 120.500 -0.089 0.000 2.081 79 R HA -0.128 4.210 4.340 -0.002 0.000 0.235 79 R C 2.269 178.448 176.300 -0.202 0.000 1.131 79 R CA 1.860 57.898 56.100 -0.103 0.000 0.960 79 R CB -0.665 29.587 30.300 -0.079 0.000 0.856 79 R HN 0.338 nan 8.270 nan 0.000 0.436 80 T N 0.966 115.335 114.554 -0.309 0.000 2.708 80 T HA -0.131 4.217 4.350 -0.002 0.000 0.266 80 T C 1.959 176.199 174.700 -0.767 0.000 1.037 80 T CA 1.414 63.184 62.100 -0.549 0.000 1.146 80 T CB -0.261 68.233 68.868 -0.624 0.000 0.865 80 T HN 0.377 nan 8.240 nan 0.000 0.435 81 A N 1.319 123.749 122.820 -0.650 0.000 1.940 81 A HA -0.043 4.276 4.320 -0.002 0.000 0.219 81 A C 2.315 179.721 177.584 -0.297 0.000 1.176 81 A CA 1.238 52.897 52.037 -0.631 0.000 0.631 81 A CB -0.937 17.466 19.000 -0.996 0.000 0.814 81 A HN 0.479 nan 8.150 nan 0.000 0.446 82 L N -1.136 119.961 121.223 -0.209 0.000 2.012 82 L HA -0.253 4.086 4.340 -0.002 0.000 0.210 82 L C 2.964 179.815 176.870 -0.032 0.000 1.073 82 L CA 1.804 56.597 54.840 -0.080 0.000 0.748 82 L CB -0.505 41.522 42.059 -0.053 0.000 0.891 82 L HN 0.417 nan 8.230 nan 0.000 0.431 83 R N -1.249 119.197 120.500 -0.089 0.000 2.066 83 R HA -0.165 4.173 4.340 -0.002 0.000 0.232 83 R C 2.294 178.640 176.300 0.076 0.000 1.131 83 R CA 1.246 57.338 56.100 -0.013 0.000 0.955 83 R CB -0.414 29.870 30.300 -0.027 0.000 0.851 83 R HN 0.263 nan 8.270 nan 0.000 0.432 84 Y N -0.638 119.542 120.300 -0.201 0.000 2.333 84 Y HA -0.175 4.374 4.550 -0.003 0.000 0.290 84 Y C 1.305 176.946 175.900 -0.431 0.000 1.144 84 Y CA 0.631 58.520 58.100 -0.353 0.000 1.228 84 Y CB -0.373 37.777 38.460 -0.515 0.000 0.985 84 Y HN 0.103 nan 8.280 nan 0.000 0.542 85 Y N -0.246 120.109 120.300 0.092 0.000 2.507 85 Y HA 0.187 4.738 4.550 0.001 0.000 0.254 85 Y C 0.371 176.304 175.900 0.055 0.000 1.171 85 Y CA -0.799 57.346 58.100 0.075 0.000 1.238 85 Y CB -0.399 38.123 38.460 0.104 0.000 1.148 85 Y HN 0.057 nan 8.280 nan 0.000 0.525 86 N N 1.273 120.055 118.700 0.135 0.000 2.727 86 N HA -0.226 4.512 4.740 -0.002 0.000 0.249 86 N C -0.670 174.902 175.510 0.103 0.000 1.048 86 N CA 0.798 53.904 53.050 0.094 0.000 0.714 86 N CB -1.334 37.200 38.487 0.078 0.000 0.959 86 N HN 0.553 nan 8.380 nan 0.000 0.544 87 Q N 0.007 119.870 119.800 0.105 0.000 2.215 87 Q HA 0.502 4.840 4.340 -0.002 0.000 0.256 87 Q C 0.545 176.598 176.000 0.089 0.000 0.972 87 Q CA -0.688 55.177 55.803 0.104 0.000 0.889 87 Q CB 1.376 30.165 28.738 0.084 0.000 1.281 87 Q HN 0.357 nan 8.270 nan 0.000 0.456 88 S N 0.134 115.900 115.700 0.110 0.000 2.617 88 S HA 0.092 4.561 4.470 -0.002 0.000 0.269 88 S C 0.394 175.062 174.600 0.112 0.000 1.292 88 S CA -0.495 57.761 58.200 0.093 0.000 1.010 88 S CB 0.859 64.108 63.200 0.081 0.000 0.944 88 S HN 0.663 nan 8.310 nan 0.000 0.536 89 E N 0.982 121.231 120.200 0.082 0.000 2.512 89 E HA 0.078 4.427 4.350 -0.002 0.000 0.195 89 E C 1.646 178.298 176.600 0.086 0.000 1.083 89 E CA 0.394 56.846 56.400 0.085 0.000 0.873 89 E CB -0.190 29.543 29.700 0.055 0.000 0.897 89 E HN 0.777 nan 8.360 nan 0.000 0.514 90 A N 1.045 123.915 122.820 0.083 0.000 2.072 90 A HA 0.134 4.453 4.320 -0.002 0.000 0.216 90 A C 1.359 178.972 177.584 0.048 0.000 1.156 90 A CA 0.651 52.723 52.037 0.057 0.000 0.701 90 A CB 0.099 19.126 19.000 0.044 0.000 0.816 90 A HN 0.217 nan 8.150 nan 0.000 0.458 91 G N -0.614 108.233 108.800 0.079 0.000 2.412 91 G HA2 0.430 4.389 3.960 -0.002 0.000 0.318 91 G HA3 0.430 4.389 3.960 -0.002 0.000 0.318 91 G C -0.196 174.650 174.900 -0.090 0.000 1.146 91 G CA 0.249 45.332 45.100 -0.029 0.000 0.882 91 G HN 0.241 nan 8.290 nan 0.000 0.501 92 S N 0.302 115.858 115.700 -0.241 0.000 2.499 92 S HA 0.500 4.968 4.470 -0.002 0.000 0.279 92 S C -0.397 173.918 174.600 -0.475 0.000 1.219 92 S CA -0.705 57.377 58.200 -0.197 0.000 1.062 92 S CB 0.192 63.322 63.200 -0.116 0.000 0.978 92 S HN 0.580 nan 8.310 nan 0.000 0.489 93 H N 3.006 122.077 119.070 0.002 0.000 2.865 93 H HA 0.538 5.094 4.556 -0.000 0.000 0.372 93 H C -0.795 174.527 175.328 -0.011 0.000 1.173 93 H CA -0.689 55.323 56.048 -0.059 0.000 1.147 93 H CB 1.578 31.339 29.762 -0.001 0.000 1.805 93 H HN 0.529 nan 8.280 nan 0.000 0.553 94 I N 2.678 123.269 120.570 0.036 0.000 2.466 94 I HA 0.285 4.453 4.170 -0.002 0.000 0.289 94 I C -0.276 175.942 176.117 0.170 0.000 1.026 94 I CA -0.447 60.908 61.300 0.092 0.000 1.078 94 I CB 2.042 40.064 38.000 0.037 0.000 1.249 94 I HN 0.217 nan 8.210 nan 0.000 0.429 95 I N 5.752 126.498 120.570 0.293 0.000 2.392 95 I HA 0.373 4.541 4.170 -0.002 0.000 0.295 95 I C -0.326 175.982 176.117 0.319 0.000 0.985 95 I CA -0.384 61.135 61.300 0.365 0.000 1.221 95 I CB 1.669 39.938 38.000 0.447 0.000 1.366 95 I HN 0.547 nan 8.210 nan 0.000 0.467 96 Q N 5.195 125.181 119.800 0.310 0.000 2.413 96 Q HA 0.624 4.962 4.340 -0.002 0.000 0.276 96 Q C -0.946 175.209 176.000 0.258 0.000 1.099 96 Q CA -0.930 55.030 55.803 0.262 0.000 0.814 96 Q CB 3.282 32.145 28.738 0.209 0.000 1.379 96 Q HN 0.456 nan 8.270 nan 0.000 0.436 97 R N 2.344 122.932 120.500 0.146 0.000 2.604 97 R HA 0.583 4.922 4.340 -0.002 0.000 0.281 97 R C -1.653 174.584 176.300 -0.104 0.000 1.020 97 R CA -0.502 55.529 56.100 -0.114 0.000 0.899 97 R CB 1.374 31.443 30.300 -0.384 0.000 1.205 97 R HN 0.781 nan 8.270 nan 0.000 0.450 98 M N 3.219 122.745 119.600 -0.124 0.000 2.259 98 M HA 0.506 4.985 4.480 -0.002 0.000 0.304 98 M C -1.679 174.570 176.300 -0.084 0.000 1.019 98 M CA -0.933 54.248 55.300 -0.198 0.000 0.922 98 M CB 1.914 34.410 32.600 -0.174 0.000 1.600 98 M HN 0.607 nan 8.290 nan 0.000 0.433 99 Y N 0.524 120.658 120.300 -0.277 0.000 2.625 99 Y HA 0.996 5.544 4.550 -0.003 0.000 0.338 99 Y C -0.495 175.452 175.900 0.078 0.000 1.123 99 Y CA -0.240 57.828 58.100 -0.052 0.000 1.046 99 Y CB 1.343 39.773 38.460 -0.050 0.000 1.299 99 Y HN 1.195 nan 8.280 nan 0.000 0.464 100 G N -0.459 108.443 108.800 0.169 0.000 2.352 100 G HA2 0.442 4.401 3.960 -0.002 0.000 0.283 100 G HA3 0.442 4.401 3.960 -0.002 0.000 0.283 100 G C -1.573 173.500 174.900 0.288 0.000 1.308 100 G CA -0.429 44.752 45.100 0.135 0.000 0.892 100 G HN 1.745 nan 8.290 nan 0.000 0.504 101 c N -1.076 117.647 118.600 0.205 0.000 2.994 101 c HA 0.881 5.450 4.570 -0.002 0.000 0.305 101 c C -1.407 172.790 174.090 0.180 0.000 1.251 101 c CA -1.243 55.194 56.329 0.181 0.000 1.478 101 c CB 1.688 44.226 42.510 0.047 0.000 1.922 101 c HN 0.750 nan 8.230 nan 0.000 0.472 102 D N 1.380 121.887 120.400 0.178 0.000 2.256 102 D HA 0.628 5.267 4.640 -0.002 0.000 0.246 102 D C -0.086 176.254 176.300 0.067 0.000 1.042 102 D CA -0.064 54.019 54.000 0.138 0.000 0.841 102 D CB 2.104 43.008 40.800 0.173 0.000 1.223 102 D HN 0.883 nan 8.370 nan 0.000 0.470 103 V N -0.950 119.001 119.914 0.062 0.000 2.815 103 V HA 0.954 5.073 4.120 -0.002 0.000 0.314 103 V C 0.642 176.755 176.094 0.033 0.000 1.064 103 V CA -0.826 61.497 62.300 0.037 0.000 0.952 103 V CB 1.565 33.407 31.823 0.031 0.000 1.020 103 V HN 0.465 nan 8.190 nan 0.000 0.439 104 G N 1.670 110.478 108.800 0.013 0.000 2.588 104 G HA2 0.511 4.470 3.960 -0.002 0.000 0.281 104 G HA3 0.511 4.470 3.960 -0.002 0.000 0.281 104 G C -1.721 173.190 174.900 0.019 0.000 1.236 104 G CA -1.142 43.959 45.100 0.001 0.000 0.969 104 G HN 0.644 nan 8.290 nan 0.000 0.504 105 P HA -0.111 nan 4.420 nan 0.000 0.216 105 P C 1.061 178.377 177.300 0.026 0.000 1.150 105 P CA 1.628 64.741 63.100 0.022 0.000 0.843 105 P CB 0.088 31.787 31.700 -0.002 0.000 0.787 106 D N -2.244 118.162 120.400 0.009 0.000 2.363 106 D HA 0.082 4.720 4.640 -0.002 0.000 0.226 106 D C 1.427 177.725 176.300 -0.003 0.000 1.020 106 D CA 0.717 54.718 54.000 0.001 0.000 0.892 106 D CB -1.122 39.674 40.800 -0.007 0.000 0.900 106 D HN 0.230 nan 8.370 nan 0.000 0.531 107 G N 0.173 108.977 108.800 0.007 0.000 2.179 107 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.260 107 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.260 107 G C 0.282 175.171 174.900 -0.017 0.000 0.977 107 G CA -0.020 45.077 45.100 -0.006 0.000 0.641 107 G HN 0.459 nan 8.290 nan 0.000 0.533 108 R N -0.447 120.044 120.500 -0.015 0.000 2.539 108 R HA 0.468 4.807 4.340 -0.002 0.000 0.275 108 R C 0.559 176.846 176.300 -0.021 0.000 1.077 108 R CA -0.760 55.327 56.100 -0.022 0.000 1.097 108 R CB 0.813 31.100 30.300 -0.021 0.000 1.018 108 R HN 0.267 nan 8.270 nan 0.000 0.483 109 L N 3.367 124.572 121.223 -0.031 0.000 2.584 109 L HA -0.053 4.286 4.340 -0.002 0.000 0.272 109 L C 0.569 177.420 176.870 -0.031 0.000 1.195 109 L CA 0.802 55.622 54.840 -0.033 0.000 0.920 109 L CB 0.277 42.308 42.059 -0.047 0.000 1.173 109 L HN 0.660 nan 8.230 nan 0.000 0.489 110 L N 4.764 125.974 121.223 -0.022 0.000 2.200 110 L HA 0.239 4.578 4.340 -0.002 0.000 0.200 110 L C 0.682 177.518 176.870 -0.057 0.000 1.072 110 L CA 0.343 55.167 54.840 -0.026 0.000 0.787 110 L CB -0.143 41.914 42.059 -0.003 0.000 0.957 110 L HN 0.818 nan 8.230 nan 0.000 0.459 111 R N -1.121 119.333 120.500 -0.077 0.000 2.739 111 R HA 0.524 4.863 4.340 -0.002 0.000 0.266 111 R C -1.050 175.097 176.300 -0.255 0.000 1.044 111 R CA -0.538 55.445 56.100 -0.195 0.000 0.885 111 R CB 0.611 30.743 30.300 -0.280 0.000 1.260 111 R HN -0.100 nan 8.270 nan 0.000 0.477 112 G N 0.948 109.559 108.800 -0.316 0.000 2.454 112 G HA2 0.694 4.653 3.960 -0.002 0.000 0.329 112 G HA3 0.694 4.653 3.960 -0.002 0.000 0.329 112 G C -1.653 173.016 174.900 -0.385 0.000 1.177 112 G CA -0.725 44.261 45.100 -0.190 0.000 0.951 112 G HN 0.383 nan 8.290 nan 0.000 0.485 113 Y N -0.601 119.758 120.300 0.098 0.000 2.524 113 Y HA 0.569 5.118 4.550 -0.002 0.000 0.347 113 Y C -0.819 175.187 175.900 0.176 0.000 1.005 113 Y CA -1.176 56.988 58.100 0.106 0.000 1.025 113 Y CB 3.147 41.652 38.460 0.075 0.000 1.275 113 Y HN 0.458 nan 8.280 nan 0.000 0.460 114 D N 1.852 122.451 120.400 0.333 0.000 2.318 114 D HA 0.244 4.882 4.640 -0.002 0.000 0.233 114 D C -1.546 174.948 176.300 0.323 0.000 1.348 114 D CA -0.399 53.775 54.000 0.290 0.000 0.983 114 D CB 0.823 41.825 40.800 0.337 0.000 1.416 114 D HN 0.662 nan 8.370 nan 0.000 0.558 115 Q N 1.821 121.706 119.800 0.142 0.000 2.365 115 Q HA 0.597 4.935 4.340 -0.002 0.000 0.269 115 Q C -1.091 174.942 176.000 0.055 0.000 1.061 115 Q CA -0.895 55.053 55.803 0.242 0.000 0.816 115 Q CB 2.584 31.457 28.738 0.224 0.000 1.325 115 Q HN 0.343 nan 8.270 nan 0.000 0.446 116 Y N -0.151 120.359 120.300 0.350 0.000 2.499 116 Y HA 0.782 5.330 4.550 -0.003 0.000 0.347 116 Y C -0.334 175.781 175.900 0.358 0.000 0.987 116 Y CA -0.988 57.329 58.100 0.362 0.000 1.044 116 Y CB 2.143 40.864 38.460 0.436 0.000 1.245 116 Y HN 0.699 nan 8.280 nan 0.000 0.461 117 A N 1.574 124.673 122.820 0.465 0.000 2.423 117 A HA 0.772 5.090 4.320 -0.002 0.000 0.304 117 A C -2.439 175.371 177.584 0.377 0.000 1.104 117 A CA -0.756 51.511 52.037 0.383 0.000 0.757 117 A CB 1.462 20.620 19.000 0.264 0.000 1.313 117 A HN 0.660 nan 8.150 nan 0.000 0.423 118 Y N 0.842 121.243 120.300 0.169 0.000 2.373 118 Y HA 0.424 4.975 4.550 0.002 0.000 0.336 118 Y C -0.424 175.506 175.900 0.051 0.000 0.979 118 Y CA -0.947 57.189 58.100 0.061 0.000 1.080 118 Y CB 1.303 39.746 38.460 -0.029 0.000 1.190 118 Y HN 0.879 nan 8.280 nan 0.000 0.446 119 D N 4.518 124.668 120.400 -0.417 0.000 2.701 119 D HA -0.191 4.447 4.640 -0.002 0.000 0.235 119 D C 1.214 177.450 176.300 -0.106 0.000 1.155 119 D CA 2.055 55.866 54.000 -0.315 0.000 0.649 119 D CB -1.114 39.411 40.800 -0.458 0.000 1.050 119 D HN 1.286 nan 8.370 nan 0.000 0.425 120 G N -0.859 107.934 108.800 -0.011 0.000 2.162 120 G HA2 -0.364 3.594 3.960 -0.002 0.000 0.260 120 G HA3 -0.364 3.594 3.960 -0.002 0.000 0.260 120 G C 0.270 175.209 174.900 0.065 0.000 0.976 120 G CA 0.770 45.890 45.100 0.033 0.000 0.655 120 G HN 0.500 nan 8.290 nan 0.000 0.533 121 K N 0.636 121.091 120.400 0.092 0.000 2.207 121 K HA 0.418 4.737 4.320 -0.002 0.000 0.255 121 K C -0.713 176.014 176.600 0.211 0.000 0.941 121 K CA -1.102 55.262 56.287 0.128 0.000 0.825 121 K CB 1.174 33.739 32.500 0.109 0.000 1.119 121 K HN 0.045 nan 8.250 nan 0.000 0.430 122 D N 1.501 122.021 120.400 0.200 0.000 2.583 122 D HA -0.133 4.505 4.640 -0.002 0.000 0.232 122 D C 0.053 176.548 176.300 0.324 0.000 1.128 122 D CA 0.833 54.980 54.000 0.246 0.000 0.859 122 D CB 0.282 41.193 40.800 0.186 0.000 1.169 122 D HN 0.474 nan 8.370 nan 0.000 0.481 123 Y N 2.584 123.025 120.300 0.234 0.000 2.808 123 Y HA 0.413 4.961 4.550 -0.003 0.000 0.244 123 Y C 0.099 176.093 175.900 0.157 0.000 1.033 123 Y CA 0.006 58.236 58.100 0.216 0.000 1.415 123 Y CB 0.566 39.177 38.460 0.251 0.000 1.420 123 Y HN 0.425 nan 8.280 nan 0.000 0.484 124 I N 0.789 121.510 120.570 0.251 0.000 2.827 124 I HA 0.672 4.841 4.170 -0.002 0.000 0.298 124 I C -1.821 174.599 176.117 0.505 0.000 1.235 124 I CA -1.040 60.362 61.300 0.171 0.000 1.021 124 I CB 2.109 40.010 38.000 -0.164 0.000 1.259 124 I HN 0.211 nan 8.210 nan 0.000 0.427 125 A N 6.260 129.397 122.820 0.527 0.000 2.455 125 A HA 0.624 4.943 4.320 -0.002 0.000 0.300 125 A C -1.597 176.322 177.584 0.558 0.000 1.040 125 A CA -0.523 51.847 52.037 0.554 0.000 0.697 125 A CB 1.569 20.777 19.000 0.348 0.000 1.265 125 A HN 0.645 nan 8.150 nan 0.000 0.407 126 L N 2.330 123.811 121.223 0.430 0.000 2.455 126 L HA 0.226 4.565 4.340 -0.002 0.000 0.272 126 L C 0.163 176.992 176.870 -0.068 0.000 1.174 126 L CA 0.163 54.922 54.840 -0.136 0.000 0.869 126 L CB -0.025 41.889 42.059 -0.243 0.000 1.130 126 L HN 0.721 nan 8.230 nan 0.000 0.474 127 N N 3.126 121.730 118.700 -0.160 0.000 2.354 127 N HA -0.013 4.725 4.740 -0.002 0.000 0.246 127 N C 0.719 176.158 175.510 -0.119 0.000 1.285 127 N CA -0.122 52.877 53.050 -0.084 0.000 0.925 127 N CB 0.423 38.867 38.487 -0.072 0.000 1.174 127 N HN 0.718 nan 8.380 nan 0.000 0.478 128 E N 0.201 120.344 120.200 -0.095 0.000 2.204 128 E HA -0.214 4.134 4.350 -0.002 0.000 0.195 128 E C 0.428 176.953 176.600 -0.125 0.000 0.990 128 E CA 1.077 57.400 56.400 -0.129 0.000 0.821 128 E CB 0.056 29.692 29.700 -0.106 0.000 0.750 128 E HN 0.562 nan 8.360 nan 0.000 0.477 129 D N 0.581 120.916 120.400 -0.108 0.000 2.351 129 D HA -0.220 4.419 4.640 -0.002 0.000 0.216 129 D C 1.112 177.339 176.300 -0.122 0.000 0.968 129 D CA 0.683 54.622 54.000 -0.101 0.000 0.899 129 D CB -0.487 40.262 40.800 -0.085 0.000 0.907 129 D HN 0.424 nan 8.370 nan 0.000 0.514 130 L N -0.433 120.693 121.223 -0.163 0.000 4.001 130 L HA -0.258 4.080 4.340 -0.002 0.000 0.413 130 L C 0.698 177.445 176.870 -0.205 0.000 1.185 130 L CA 0.676 55.404 54.840 -0.185 0.000 0.963 130 L CB -2.738 39.252 42.059 -0.116 0.000 1.976 130 L HN 0.395 nan 8.230 nan 0.000 0.939 131 S N -3.298 112.263 115.700 -0.231 0.000 2.820 131 S HA 0.343 4.812 4.470 -0.002 0.000 0.265 131 S C 0.272 174.742 174.600 -0.216 0.000 1.043 131 S CA 0.274 58.363 58.200 -0.185 0.000 1.245 131 S CB 0.945 64.088 63.200 -0.095 0.000 1.187 131 S HN 0.546 nan 8.310 nan 0.000 0.673 132 S N -0.453 115.050 115.700 -0.329 0.000 2.638 132 S HA 0.830 5.298 4.470 -0.002 0.000 0.274 132 S C -1.826 172.513 174.600 -0.435 0.000 1.157 132 S CA -0.959 57.082 58.200 -0.265 0.000 0.826 132 S CB 0.529 63.688 63.200 -0.069 0.000 1.139 132 S HN 0.434 nan 8.310 nan 0.000 0.474 133 W N 0.280 121.623 121.300 0.072 0.000 2.761 133 W HA 0.615 5.273 4.660 -0.003 0.000 0.340 133 W C -0.547 176.001 176.519 0.047 0.000 1.072 133 W CA -0.566 56.830 57.345 0.085 0.000 1.215 133 W CB 2.145 31.660 29.460 0.093 0.000 1.420 133 W HN 0.594 nan 8.180 nan 0.000 0.519 134 T N 2.587 117.321 114.554 0.300 0.000 2.756 134 T HA 0.609 4.958 4.350 -0.002 0.000 0.290 134 T C -0.172 174.618 174.700 0.149 0.000 0.985 134 T CA -0.427 61.781 62.100 0.179 0.000 0.955 134 T CB 0.624 69.574 68.868 0.136 0.000 0.930 134 T HN 0.484 nan 8.240 nan 0.000 0.451 135 A N 2.249 125.098 122.820 0.049 0.000 2.290 135 A HA 0.739 5.058 4.320 -0.002 0.000 0.310 135 A C 1.306 178.857 177.584 -0.055 0.000 1.202 135 A CA -0.612 51.376 52.037 -0.082 0.000 0.837 135 A CB 0.511 19.403 19.000 -0.181 0.000 1.139 135 A HN 0.941 nan 8.150 nan 0.000 0.509 136 A N 1.936 124.718 122.820 -0.065 0.000 2.123 136 A HA 0.366 4.685 4.320 -0.002 0.000 0.214 136 A C 0.560 178.150 177.584 0.010 0.000 1.152 136 A CA 1.557 53.602 52.037 0.014 0.000 0.728 136 A CB -0.349 18.698 19.000 0.078 0.000 0.814 136 A HN 0.990 nan 8.150 nan 0.000 0.464 137 D N -4.953 115.419 120.400 -0.047 0.000 2.779 137 D HA 0.173 4.812 4.640 -0.002 0.000 0.331 137 D C 0.542 176.778 176.300 -0.107 0.000 1.331 137 D CA 0.298 54.287 54.000 -0.019 0.000 0.866 137 D CB -0.235 40.625 40.800 0.100 0.000 1.409 137 D HN -0.041 nan 8.370 nan 0.000 0.486 138 T N -3.118 111.377 114.554 -0.098 0.000 2.995 138 T HA 0.109 4.457 4.350 -0.002 0.000 0.269 138 T C 1.801 176.324 174.700 -0.294 0.000 1.091 138 T CA 1.283 63.281 62.100 -0.171 0.000 1.128 138 T CB -0.508 68.279 68.868 -0.133 0.000 0.891 138 T HN 0.587 nan 8.240 nan 0.000 0.492 139 A N 1.944 124.566 122.820 -0.330 0.000 1.872 139 A HA 0.449 4.768 4.320 -0.002 0.000 0.214 139 A C 2.820 180.131 177.584 -0.454 0.000 1.187 139 A CA 1.493 53.233 52.037 -0.495 0.000 0.614 139 A CB -1.394 17.155 19.000 -0.750 0.000 0.826 139 A HN 0.698 nan 8.150 nan 0.000 0.442 140 A N -0.682 121.815 122.820 -0.537 0.000 2.019 140 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 140 A C 2.041 179.274 177.584 -0.585 0.000 1.164 140 A CA 1.615 53.092 52.037 -0.934 0.000 0.644 140 A CB -0.560 17.745 19.000 -1.160 0.000 0.805 140 A HN 0.665 nan 8.150 nan 0.000 0.449 141 Q N -0.599 118.956 119.800 -0.408 0.000 2.226 141 Q HA -0.127 4.211 4.340 -0.002 0.000 0.204 141 Q C 1.794 177.588 176.000 -0.343 0.000 0.975 141 Q CA 1.127 56.743 55.803 -0.311 0.000 0.866 141 Q CB -0.217 28.386 28.738 -0.224 0.000 0.915 141 Q HN 0.633 nan 8.270 nan 0.000 0.440 142 I N 0.077 120.383 120.570 -0.440 0.000 2.286 142 I HA -0.182 3.986 4.170 -0.002 0.000 0.245 142 I C 2.069 177.949 176.117 -0.395 0.000 1.104 142 I CA 1.350 62.374 61.300 -0.461 0.000 1.397 142 I CB -1.375 36.151 38.000 -0.790 0.000 1.072 142 I HN 0.171 nan 8.210 nan 0.000 0.417 143 T N 0.642 114.934 114.554 -0.437 0.000 2.746 143 T HA -0.258 4.090 4.350 -0.002 0.000 0.267 143 T C 1.871 176.087 174.700 -0.807 0.000 1.039 143 T CA 1.653 63.357 62.100 -0.660 0.000 1.142 143 T CB -0.261 68.119 68.868 -0.813 0.000 0.866 143 T HN 0.382 nan 8.240 nan 0.000 0.444 144 Q N 0.800 120.220 119.800 -0.634 0.000 2.077 144 Q HA -0.191 4.148 4.340 -0.002 0.000 0.206 144 Q C 2.436 178.288 176.000 -0.247 0.000 0.989 144 Q CA 1.533 57.050 55.803 -0.477 0.000 0.853 144 Q CB -0.055 28.520 28.738 -0.272 0.000 0.907 144 Q HN 0.457 nan 8.270 nan 0.000 0.418 145 R N 0.107 120.487 120.500 -0.200 0.000 2.083 145 R HA -0.122 4.217 4.340 -0.002 0.000 0.237 145 R C 2.464 178.729 176.300 -0.057 0.000 1.137 145 R CA 1.822 57.860 56.100 -0.102 0.000 0.951 145 R CB -0.134 30.096 30.300 -0.117 0.000 0.851 145 R HN 0.215 nan 8.270 nan 0.000 0.434 146 K N -0.598 119.746 120.400 -0.094 0.000 2.063 146 K HA -0.182 4.137 4.320 -0.002 0.000 0.208 146 K C 1.865 178.573 176.600 0.180 0.000 1.048 146 K CA 1.387 57.684 56.287 0.017 0.000 0.928 146 K CB -0.112 32.387 32.500 -0.002 0.000 0.713 146 K HN 0.223 nan 8.250 nan 0.000 0.442 147 W N 1.726 122.899 121.300 -0.212 0.000 2.418 147 W HA -0.036 4.622 4.660 -0.002 0.000 0.292 147 W C 1.880 178.381 176.519 -0.029 0.000 1.213 147 W CA 0.442 57.654 57.345 -0.222 0.000 1.283 147 W CB -0.698 28.398 29.460 -0.608 0.000 1.119 147 W HN 0.188 nan 8.180 nan 0.000 0.542 148 E N 0.025 120.353 120.200 0.214 0.000 2.038 148 E HA -0.199 4.149 4.350 -0.002 0.000 0.195 148 E C 2.329 179.013 176.600 0.140 0.000 1.000 148 E CA 1.798 58.328 56.400 0.218 0.000 0.803 148 E CB -0.516 29.283 29.700 0.165 0.000 0.750 148 E HN 0.114 nan 8.360 nan 0.000 0.448 149 A N 1.056 123.933 122.820 0.095 0.000 1.940 149 A HA -0.098 4.220 4.320 -0.002 0.000 0.219 149 A C 2.221 179.842 177.584 0.062 0.000 1.176 149 A CA 1.685 53.760 52.037 0.064 0.000 0.631 149 A CB -0.421 18.602 19.000 0.040 0.000 0.814 149 A HN 0.285 nan 8.150 nan 0.000 0.446 150 A N -1.554 121.312 122.820 0.076 0.000 2.251 150 A HA 0.322 4.641 4.320 -0.002 0.000 0.209 150 A C 1.015 178.618 177.584 0.033 0.000 1.187 150 A CA 0.307 52.367 52.037 0.039 0.000 0.823 150 A CB -0.327 18.683 19.000 0.017 0.000 0.846 150 A HN 0.478 nan 8.150 nan 0.000 0.486 151 R N -1.413 119.135 120.500 0.081 0.000 3.333 151 R HA -0.163 4.175 4.340 -0.002 0.000 0.256 151 R C 0.667 177.018 176.300 0.085 0.000 1.010 151 R CA 0.428 56.586 56.100 0.095 0.000 0.680 151 R CB -2.408 27.926 30.300 0.056 0.000 1.102 151 R HN 0.331 nan 8.270 nan 0.000 0.440 152 V N -0.283 119.695 119.914 0.107 0.000 2.343 152 V HA -0.308 3.810 4.120 -0.002 0.000 0.247 152 V C 2.655 178.873 176.094 0.207 0.000 1.051 152 V CA 2.330 64.650 62.300 0.033 0.000 1.036 152 V CB -0.473 31.164 31.823 -0.310 0.000 0.654 152 V HN 0.713 nan 8.190 nan 0.000 0.451 153 A N -0.099 122.941 122.820 0.367 0.000 1.940 153 A HA -0.274 4.045 4.320 -0.002 0.000 0.219 153 A C 2.116 179.709 177.584 0.016 0.000 1.176 153 A CA 2.121 54.203 52.037 0.074 0.000 0.631 153 A CB -0.502 18.416 19.000 -0.136 0.000 0.814 153 A HN 0.563 nan 8.150 nan 0.000 0.446 154 E N -0.042 120.185 120.200 0.045 0.000 2.077 154 E HA -0.198 4.150 4.350 -0.002 0.000 0.193 154 E C 2.275 178.894 176.600 0.031 0.000 0.989 154 E CA 1.702 58.117 56.400 0.025 0.000 0.800 154 E CB -0.239 29.478 29.700 0.029 0.000 0.746 154 E HN 0.795 nan 8.360 nan 0.000 0.452 155 Q N 0.172 119.992 119.800 0.033 0.000 2.083 155 Q HA -0.136 4.203 4.340 -0.002 0.000 0.198 155 Q C 1.558 177.600 176.000 0.069 0.000 0.969 155 Q CA 1.153 56.975 55.803 0.032 0.000 0.838 155 Q CB -0.007 28.724 28.738 -0.011 0.000 0.900 155 Q HN 0.216 nan 8.270 nan 0.000 0.436 156 D N 0.721 121.162 120.400 0.069 0.000 2.092 156 D HA -0.164 4.474 4.640 -0.002 0.000 0.193 156 D C 1.800 178.189 176.300 0.148 0.000 0.994 156 D CA 1.067 55.141 54.000 0.122 0.000 0.828 156 D CB -0.146 40.712 40.800 0.095 0.000 0.963 156 D HN 0.107 nan 8.370 nan 0.000 0.450 157 R N 0.406 120.942 120.500 0.059 0.000 2.091 157 R HA -0.142 4.197 4.340 -0.002 0.000 0.238 157 R C 2.071 178.399 176.300 0.046 0.000 1.136 157 R CA 1.538 57.655 56.100 0.029 0.000 0.959 157 R CB -0.205 30.086 30.300 -0.015 0.000 0.856 157 R HN 0.124 nan 8.270 nan 0.000 0.437 158 A N 0.143 123.001 122.820 0.063 0.000 1.908 158 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 158 A C 2.016 179.655 177.584 0.093 0.000 1.181 158 A CA 1.469 53.543 52.037 0.061 0.000 0.627 158 A CB -0.899 18.137 19.000 0.061 0.000 0.818 158 A HN 0.643 nan 8.150 nan 0.000 0.445 159 Y N 0.505 120.827 120.300 0.036 0.000 2.114 159 Y HA -0.137 4.411 4.550 -0.003 0.000 0.284 159 Y C 1.925 177.871 175.900 0.077 0.000 1.143 159 Y CA 1.885 60.025 58.100 0.066 0.000 1.135 159 Y CB -0.411 38.109 38.460 0.101 0.000 0.980 159 Y HN 0.196 nan 8.280 nan 0.000 0.499 160 L N 0.097 121.307 121.223 -0.022 0.000 2.083 160 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 160 L C 2.166 178.950 176.870 -0.143 0.000 1.083 160 L CA 1.867 56.641 54.840 -0.110 0.000 0.752 160 L CB -0.459 41.636 42.059 0.059 0.000 0.899 160 L HN 0.294 nan 8.230 nan 0.000 0.433 161 E N -0.727 119.420 120.200 -0.089 0.000 2.385 161 E HA 0.009 4.358 4.350 -0.002 0.000 0.194 161 E C 1.718 178.264 176.600 -0.089 0.000 1.013 161 E CA 0.495 56.849 56.400 -0.076 0.000 0.866 161 E CB 0.213 29.886 29.700 -0.046 0.000 0.832 161 E HN 0.526 nan 8.360 nan 0.000 0.500 162 G N 1.104 109.840 108.800 -0.107 0.000 2.601 162 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.214 162 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.214 162 G C 1.099 175.915 174.900 -0.141 0.000 2.067 162 G CA -0.288 44.758 45.100 -0.091 0.000 0.774 162 G HN 0.083 nan 8.290 nan 0.000 0.729 163 L N 0.770 121.911 121.223 -0.136 0.000 2.081 163 L HA -0.079 4.260 4.340 -0.002 0.000 0.212 163 L C 2.738 179.459 176.870 -0.249 0.000 1.080 163 L CA 1.953 56.723 54.840 -0.117 0.000 0.754 163 L CB -0.822 41.281 42.059 0.073 0.000 0.893 163 L HN 0.392 nan 8.230 nan 0.000 0.433 164 c N -1.274 116.963 118.600 -0.605 0.000 2.413 164 c HA -0.161 4.408 4.570 -0.002 0.000 0.278 164 c C 2.943 176.900 174.090 -0.222 0.000 1.224 164 c CA 1.592 57.609 56.329 -0.519 0.000 1.732 164 c CB -1.018 41.066 42.510 -0.711 0.000 2.050 164 c HN 0.605 nan 8.230 nan 0.000 0.463 165 V N -0.299 119.495 119.914 -0.200 0.000 2.427 165 V HA -0.130 3.989 4.120 -0.002 0.000 0.248 165 V C 2.133 178.142 176.094 -0.143 0.000 1.051 165 V CA 2.475 64.696 62.300 -0.131 0.000 1.048 165 V CB -1.103 30.662 31.823 -0.098 0.000 0.666 165 V HN 0.643 nan 8.190 nan 0.000 0.456 166 E N 1.876 121.987 120.200 -0.147 0.000 2.047 166 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 166 E C 2.484 178.957 176.600 -0.211 0.000 0.987 166 E CA 1.871 58.187 56.400 -0.140 0.000 0.799 166 E CB -0.281 29.358 29.700 -0.101 0.000 0.752 166 E HN 0.882 nan 8.360 nan 0.000 0.449 167 S N 0.984 116.529 115.700 -0.258 0.000 2.387 167 S HA -0.128 4.341 4.470 -0.002 0.000 0.226 167 S C 2.075 176.151 174.600 -0.873 0.000 1.026 167 S CA 0.646 58.535 58.200 -0.519 0.000 0.972 167 S CB -0.325 62.674 63.200 -0.335 0.000 0.814 167 S HN 0.164 nan 8.310 nan 0.000 0.477 168 L N 2.133 123.082 121.223 -0.457 0.000 2.046 168 L HA 0.044 4.382 4.340 -0.002 0.000 0.208 168 L C 2.578 179.284 176.870 -0.273 0.000 1.077 168 L CA 1.580 56.247 54.840 -0.288 0.000 0.747 168 L CB -0.766 41.236 42.059 -0.095 0.000 0.896 168 L HN 0.200 nan 8.230 nan 0.000 0.432 169 R N -0.707 119.653 120.500 -0.233 0.000 2.083 169 R HA -0.206 4.133 4.340 -0.002 0.000 0.237 169 R C 2.463 178.640 176.300 -0.205 0.000 1.137 169 R CA 1.810 57.797 56.100 -0.188 0.000 0.951 169 R CB -0.513 29.706 30.300 -0.136 0.000 0.851 169 R HN 0.403 nan 8.270 nan 0.000 0.434 170 R N 0.125 120.478 120.500 -0.244 0.000 2.073 170 R HA -0.187 4.152 4.340 -0.002 0.000 0.234 170 R C 1.975 178.202 176.300 -0.122 0.000 1.134 170 R CA 1.654 57.642 56.100 -0.187 0.000 0.952 170 R CB -0.264 29.921 30.300 -0.193 0.000 0.850 170 R HN 0.190 nan 8.270 nan 0.000 0.433 171 Y N 0.995 121.170 120.300 -0.207 0.000 2.165 171 Y HA -0.204 4.344 4.550 -0.002 0.000 0.286 171 Y C 2.226 177.721 175.900 -0.676 0.000 1.155 171 Y CA 0.935 58.785 58.100 -0.418 0.000 1.164 171 Y CB -0.855 37.303 38.460 -0.504 0.000 0.978 171 Y HN 0.070 nan 8.280 nan 0.000 0.513 172 L N -0.390 120.609 121.223 -0.373 0.000 2.042 172 L HA -0.228 4.110 4.340 -0.002 0.000 0.210 172 L C 2.517 179.190 176.870 -0.329 0.000 1.076 172 L CA 1.853 56.430 54.840 -0.439 0.000 0.749 172 L CB -0.464 41.344 42.059 -0.418 0.000 0.893 172 L HN 0.142 nan 8.230 nan 0.000 0.432 173 E N 0.583 120.650 120.200 -0.222 0.000 2.028 173 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 173 E C 1.923 178.450 176.600 -0.123 0.000 0.988 173 E CA 1.435 57.749 56.400 -0.144 0.000 0.799 173 E CB -0.081 29.561 29.700 -0.096 0.000 0.755 173 E HN 0.304 nan 8.360 nan 0.000 0.447 174 N N -0.149 118.493 118.700 -0.097 0.000 2.166 174 N HA -0.076 4.663 4.740 -0.002 0.000 0.186 174 N C 1.249 176.725 175.510 -0.057 0.000 1.019 174 N CA 1.470 54.514 53.050 -0.011 0.000 0.856 174 N CB -0.453 38.112 38.487 0.130 0.000 0.993 174 N HN 0.282 nan 8.380 nan 0.000 0.426 175 G N 0.774 109.356 108.800 -0.364 0.000 3.609 175 G HA2 0.019 3.977 3.960 -0.002 0.000 0.280 175 G HA3 0.019 3.977 3.960 -0.002 0.000 0.280 175 G C 1.140 175.825 174.900 -0.357 0.000 1.155 175 G CA -0.293 44.476 45.100 -0.552 0.000 0.876 175 G HN 0.374 nan 8.290 nan 0.000 0.535 176 K N 0.259 120.531 120.400 -0.214 0.000 2.211 176 K HA -0.064 4.255 4.320 -0.002 0.000 0.204 176 K C 1.506 178.059 176.600 -0.079 0.000 1.047 176 K CA 1.235 57.435 56.287 -0.145 0.000 0.935 176 K CB -0.041 32.400 32.500 -0.099 0.000 0.728 176 K HN 0.310 nan 8.250 nan 0.000 0.452 177 E N 0.499 120.669 120.200 -0.051 0.000 2.265 177 E HA -0.129 4.219 4.350 -0.002 0.000 0.196 177 E C 1.490 178.081 176.600 -0.015 0.000 0.996 177 E CA 1.822 58.213 56.400 -0.015 0.000 0.832 177 E CB 0.141 29.846 29.700 0.008 0.000 0.756 177 E HN 0.738 nan 8.360 nan 0.000 0.491 178 T N -2.662 111.865 114.554 -0.044 0.000 3.125 178 T HA 0.122 4.470 4.350 -0.002 0.000 0.252 178 T C 1.887 176.540 174.700 -0.079 0.000 0.981 178 T CA -0.346 61.717 62.100 -0.062 0.000 1.069 178 T CB -0.389 68.458 68.868 -0.034 0.000 1.091 178 T HN -0.023 nan 8.240 nan 0.000 0.460 179 L N 0.961 122.110 121.223 -0.122 0.000 2.201 179 L HA 0.082 4.421 4.340 -0.002 0.000 0.212 179 L C 2.199 179.109 176.870 0.067 0.000 1.105 179 L CA 1.208 56.011 54.840 -0.062 0.000 0.775 179 L CB -0.595 41.273 42.059 -0.319 0.000 0.913 179 L HN 0.353 nan 8.230 nan 0.000 0.440 180 Q N -0.065 119.741 119.800 0.010 0.000 2.201 180 Q HA 0.167 4.506 4.340 -0.002 0.000 0.217 180 Q C 0.129 176.196 176.000 0.111 0.000 0.860 180 Q CA -0.091 55.767 55.803 0.091 0.000 0.984 180 Q CB 0.604 29.351 28.738 0.015 0.000 1.095 180 Q HN 0.245 nan 8.270 nan 0.000 0.477 181 R N 0.900 121.480 120.500 0.133 0.000 2.439 181 R HA 0.582 4.921 4.340 -0.002 0.000 0.310 181 R C -1.338 175.117 176.300 0.258 0.000 0.955 181 R CA -0.263 55.925 56.100 0.145 0.000 0.853 181 R CB 1.230 31.582 30.300 0.087 0.000 1.171 181 R HN 0.088 nan 8.270 nan 0.000 0.449 182 A N 3.929 126.899 122.820 0.250 0.000 2.301 182 A HA 0.311 4.630 4.320 -0.002 0.000 0.298 182 A C -0.907 176.863 177.584 0.309 0.000 1.185 182 A CA -0.595 51.642 52.037 0.333 0.000 0.830 182 A CB 0.655 19.801 19.000 0.242 0.000 1.112 182 A HN 0.731 nan 8.150 nan 0.000 0.508 183 D N 4.305 124.935 120.400 0.384 0.000 2.349 183 D HA 0.394 5.032 4.640 -0.002 0.000 0.232 183 D C -2.509 173.924 176.300 0.221 0.000 1.071 183 D CA -1.032 53.129 54.000 0.268 0.000 0.832 183 D CB 1.622 42.569 40.800 0.247 0.000 1.086 183 D HN 0.308 nan 8.370 nan 0.000 0.504 184 P HA 0.174 nan 4.420 nan 0.000 0.272 184 P C -2.576 174.718 177.300 -0.010 0.000 1.223 184 P CA -1.316 61.805 63.100 0.035 0.000 0.784 184 P CB 0.003 31.751 31.700 0.081 0.000 0.923 185 P HA 0.152 nan 4.420 nan 0.000 0.271 185 P C -0.529 176.825 177.300 0.091 0.000 1.216 185 P CA 0.065 63.198 63.100 0.055 0.000 0.776 185 P CB 0.583 32.200 31.700 -0.138 0.000 0.881 186 K N 1.423 121.916 120.400 0.156 0.000 2.258 186 K HA 0.430 4.749 4.320 -0.002 0.000 0.284 186 K C 0.515 177.234 176.600 0.199 0.000 1.051 186 K CA -0.323 56.047 56.287 0.138 0.000 0.923 186 K CB 0.579 33.150 32.500 0.118 0.000 1.046 186 K HN 0.497 nan 8.250 nan 0.000 0.474 187 T N 0.076 114.737 114.554 0.179 0.000 2.893 187 T HA 0.508 4.857 4.350 -0.002 0.000 0.291 187 T C -0.708 174.178 174.700 0.310 0.000 1.028 187 T CA -0.940 61.295 62.100 0.224 0.000 0.995 187 T CB 1.451 70.380 68.868 0.102 0.000 1.051 187 T HN 0.819 nan 8.240 nan 0.000 0.470 188 H N -0.693 118.488 119.070 0.184 0.000 3.003 188 H HA 0.612 5.166 4.556 -0.002 0.000 0.327 188 H C -2.182 173.323 175.328 0.295 0.000 1.353 188 H CA -1.004 55.157 56.048 0.187 0.000 1.142 188 H CB 1.026 30.870 29.762 0.137 0.000 1.864 188 H HN 0.575 nan 8.280 nan 0.000 0.529 189 V N 2.350 122.422 119.914 0.264 0.000 2.409 189 V HA 0.378 4.496 4.120 -0.002 0.000 0.291 189 V C 0.586 176.924 176.094 0.406 0.000 1.020 189 V CA -0.179 62.311 62.300 0.317 0.000 0.848 189 V CB 1.342 33.438 31.823 0.456 0.000 0.990 189 V HN 1.020 nan 8.190 nan 0.000 0.430 190 T N 0.921 115.607 114.554 0.219 0.000 2.927 190 T HA 0.537 4.886 4.350 -0.002 0.000 0.281 190 T C -0.589 173.877 174.700 -0.389 0.000 0.998 190 T CA -0.588 61.525 62.100 0.021 0.000 1.019 190 T CB 1.759 70.597 68.868 -0.049 0.000 1.061 190 T HN 0.722 nan 8.240 nan 0.000 0.518 191 H N 0.707 119.209 119.070 -0.947 0.000 2.744 191 H HA 0.347 4.902 4.556 -0.001 0.000 0.339 191 H C -1.558 173.250 175.328 -0.868 0.000 1.004 191 H CA -0.524 54.821 56.048 -1.171 0.000 1.257 191 H CB 1.063 29.468 29.762 -2.261 0.000 1.552 191 H HN 0.934 nan 8.280 nan 0.000 0.522 192 H N 5.460 124.222 119.070 -0.513 0.000 2.970 192 H HA 0.258 4.812 4.556 -0.002 0.000 0.315 192 H C -2.528 172.574 175.328 -0.376 0.000 0.992 192 H CA -1.970 53.900 56.048 -0.297 0.000 1.363 192 H CB 1.836 31.468 29.762 -0.216 0.000 1.532 192 H HN 0.440 nan 8.280 nan 0.000 0.514 193 P HA -0.086 nan 4.420 nan 0.000 0.261 193 P C 0.454 177.683 177.300 -0.120 0.000 1.183 193 P CA 0.212 63.230 63.100 -0.137 0.000 0.761 193 P CB 0.830 32.522 31.700 -0.013 0.000 0.785 194 I N 1.211 121.681 120.570 -0.167 0.000 2.296 194 I HA -0.040 4.128 4.170 -0.002 0.000 0.242 194 I C 1.362 177.414 176.117 -0.109 0.000 1.087 194 I CA 1.662 62.875 61.300 -0.145 0.000 1.393 194 I CB -0.923 36.964 38.000 -0.190 0.000 1.093 194 I HN 0.403 nan 8.210 nan 0.000 0.421 195 S N -1.054 114.570 115.700 -0.126 0.000 2.903 195 S HA 0.323 4.792 4.470 -0.002 0.000 0.314 195 S C 0.303 174.892 174.600 -0.018 0.000 1.177 195 S CA -0.602 57.566 58.200 -0.053 0.000 0.859 195 S CB 1.516 64.694 63.200 -0.036 0.000 1.265 195 S HN 0.024 nan 8.310 nan 0.000 0.584 196 D N 1.015 121.467 120.400 0.087 0.000 2.263 196 D HA -0.045 4.593 4.640 -0.002 0.000 0.208 196 D C 1.247 177.626 176.300 0.132 0.000 0.971 196 D CA 1.736 55.799 54.000 0.105 0.000 0.867 196 D CB -0.252 40.616 40.800 0.113 0.000 0.929 196 D HN 0.784 nan 8.370 nan 0.000 0.492 197 H N -1.840 117.216 119.070 -0.023 0.000 3.233 197 H HA 0.406 4.961 4.556 -0.002 0.000 0.263 197 H C -0.241 175.059 175.328 -0.047 0.000 1.168 197 H CA -0.232 55.802 56.048 -0.024 0.000 1.159 197 H CB 0.508 30.260 29.762 -0.016 0.000 1.593 197 H HN -0.024 nan 8.280 nan 0.000 0.580 198 E N 1.110 121.027 120.200 -0.472 0.000 2.293 198 E HA 0.583 4.931 4.350 -0.002 0.000 0.270 198 E C -1.207 175.204 176.600 -0.314 0.000 0.879 198 E CA -1.069 55.084 56.400 -0.411 0.000 0.756 198 E CB 3.588 32.990 29.700 -0.496 0.000 1.208 198 E HN -0.040 nan 8.360 nan 0.000 0.428 199 V N 1.542 121.243 119.914 -0.354 0.000 2.789 199 V HA 0.328 4.447 4.120 -0.002 0.000 0.311 199 V C -0.432 175.352 176.094 -0.517 0.000 1.073 199 V CA -0.709 61.304 62.300 -0.477 0.000 0.921 199 V CB 2.446 33.887 31.823 -0.636 0.000 1.009 199 V HN 0.688 nan 8.190 nan 0.000 0.426 200 T N 5.773 120.024 114.554 -0.505 0.000 2.744 200 T HA 0.590 4.938 4.350 -0.002 0.000 0.291 200 T C -0.359 173.989 174.700 -0.587 0.000 0.957 200 T CA -0.142 61.685 62.100 -0.455 0.000 1.002 200 T CB 0.357 69.066 68.868 -0.266 0.000 0.919 200 T HN 0.332 nan 8.240 nan 0.000 0.468 201 L N 4.045 124.904 121.223 -0.607 0.000 2.296 201 L HA 0.602 4.940 4.340 -0.002 0.000 0.286 201 L C 0.363 177.074 176.870 -0.266 0.000 1.023 201 L CA -0.749 53.778 54.840 -0.523 0.000 0.812 201 L CB 1.368 42.959 42.059 -0.780 0.000 1.223 201 L HN 0.420 nan 8.230 nan 0.000 0.421 202 R N 2.922 123.397 120.500 -0.041 0.000 2.476 202 R HA 0.429 4.768 4.340 -0.002 0.000 0.305 202 R C -1.381 175.010 176.300 0.153 0.000 0.965 202 R CA -0.443 55.665 56.100 0.013 0.000 0.867 202 R CB 1.739 31.843 30.300 -0.327 0.000 1.176 202 R HN 0.712 nan 8.270 nan 0.000 0.447 203 c N 6.434 125.173 118.600 0.232 0.000 2.273 203 c HA 0.563 5.131 4.570 -0.002 0.000 0.328 203 c C -0.935 173.125 174.090 -0.050 0.000 1.275 203 c CA -0.595 55.761 56.329 0.045 0.000 1.704 203 c CB -0.548 41.783 42.510 -0.298 0.000 2.326 203 c HN 0.897 nan 8.230 nan 0.000 0.517 204 W N 4.300 125.562 121.300 -0.064 0.000 2.551 204 W HA 0.624 5.283 4.660 -0.002 0.000 0.330 204 W C -0.026 176.550 176.519 0.096 0.000 1.063 204 W CA -0.364 57.004 57.345 0.038 0.000 1.222 204 W CB 1.574 30.952 29.460 -0.137 0.000 1.349 204 W HN 0.919 nan 8.180 nan 0.000 0.536 205 A N 4.466 127.552 122.820 0.444 0.000 2.335 205 A HA 0.887 5.206 4.320 -0.002 0.000 0.304 205 A C -1.474 176.491 177.584 0.635 0.000 1.118 205 A CA -0.588 51.675 52.037 0.377 0.000 0.757 205 A CB 0.638 19.681 19.000 0.072 0.000 1.188 205 A HN 0.674 nan 8.150 nan 0.000 0.460 206 L N 1.277 122.818 121.223 0.530 0.000 2.388 206 L HA 0.731 5.069 4.340 -0.002 0.000 0.264 206 L C 1.108 178.157 176.870 0.299 0.000 0.998 206 L CA -0.242 54.836 54.840 0.397 0.000 0.817 206 L CB 2.208 44.437 42.059 0.283 0.000 1.338 206 L HN 1.292 nan 8.230 nan 0.000 0.414 207 G N 1.532 110.405 108.800 0.121 0.000 2.160 207 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.251 207 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.251 207 G C -0.238 174.734 174.900 0.121 0.000 1.008 207 G CA 0.550 45.693 45.100 0.070 0.000 0.724 207 G HN 0.560 nan 8.290 nan 0.000 0.514 208 F N -1.154 118.859 119.950 0.105 0.000 2.399 208 F HA 0.837 5.362 4.527 -0.004 0.000 0.328 208 F C -0.212 175.789 175.800 0.335 0.000 1.084 208 F CA -2.681 55.350 58.000 0.052 0.000 1.053 208 F CB 1.082 39.903 39.000 -0.300 0.000 1.209 208 F HN 0.147 nan 8.300 nan 0.000 0.502 209 Y N 3.838 124.400 120.300 0.437 0.000 2.401 209 Y HA 0.491 5.040 4.550 -0.003 0.000 0.330 209 Y C -2.890 173.327 175.900 0.528 0.000 1.071 209 Y CA -2.495 55.890 58.100 0.475 0.000 1.049 209 Y CB 2.287 40.935 38.460 0.313 0.000 1.239 209 Y HN 0.527 nan 8.280 nan 0.000 0.437 210 P HA 0.245 nan 4.420 nan 0.000 0.289 210 P C -0.188 177.062 177.300 -0.084 0.000 1.299 210 P CA 0.244 62.901 63.100 -0.739 0.000 0.766 210 P CB 1.068 32.397 31.700 -0.619 0.000 1.226 211 A N -1.157 121.407 122.820 -0.426 0.000 2.016 211 A HA -0.063 4.255 4.320 -0.002 0.000 0.217 211 A C 1.120 178.689 177.584 -0.024 0.000 1.162 211 A CA 0.881 52.619 52.037 -0.498 0.000 0.662 211 A CB -1.075 17.153 19.000 -1.287 0.000 0.812 211 A HN 0.576 nan 8.150 nan 0.000 0.450 212 E N 0.153 120.284 120.200 -0.116 0.000 2.480 212 E HA 0.374 4.722 4.350 -0.002 0.000 0.258 212 E C -0.561 176.006 176.600 -0.055 0.000 0.984 212 E CA 0.481 56.818 56.400 -0.106 0.000 0.930 212 E CB -0.009 29.593 29.700 -0.163 0.000 0.936 212 E HN 0.413 nan 8.360 nan 0.000 0.466 213 I N 2.951 123.479 120.570 -0.069 0.000 2.882 213 I HA 0.320 4.488 4.170 -0.002 0.000 0.298 213 I C -1.405 174.642 176.117 -0.115 0.000 1.462 213 I CA -0.356 60.872 61.300 -0.121 0.000 1.000 213 I CB 2.216 39.999 38.000 -0.361 0.000 1.340 213 I HN 0.486 nan 8.210 nan 0.000 0.462 214 T N 6.810 121.296 114.554 -0.113 0.000 2.824 214 T HA 0.597 4.945 4.350 -0.002 0.000 0.282 214 T C -0.826 173.815 174.700 -0.098 0.000 0.993 214 T CA -0.460 61.587 62.100 -0.089 0.000 0.967 214 T CB 1.388 70.216 68.868 -0.066 0.000 0.960 214 T HN 0.287 nan 8.240 nan 0.000 0.441 215 L N 3.879 125.046 121.223 -0.093 0.000 2.349 215 L HA 0.710 5.048 4.340 -0.002 0.000 0.278 215 L C -0.032 176.790 176.870 -0.081 0.000 0.996 215 L CA -0.764 54.008 54.840 -0.112 0.000 0.825 215 L CB 1.915 43.904 42.059 -0.116 0.000 1.243 215 L HN 0.817 nan 8.230 nan 0.000 0.412 216 T N -2.072 112.428 114.554 -0.090 0.000 2.933 216 T HA 0.477 4.826 4.350 -0.002 0.000 0.305 216 T C -1.288 173.410 174.700 -0.004 0.000 1.092 216 T CA -0.706 61.390 62.100 -0.006 0.000 1.008 216 T CB 1.208 70.086 68.868 0.016 0.000 1.102 216 T HN 0.359 nan 8.240 nan 0.000 0.469 217 W N 1.528 122.909 121.300 0.135 0.000 2.417 217 W HA 0.549 5.206 4.660 -0.004 0.000 0.317 217 W C 0.360 176.978 176.519 0.164 0.000 1.121 217 W CA -0.564 56.897 57.345 0.193 0.000 1.208 217 W CB 1.534 31.111 29.460 0.195 0.000 1.253 217 W HN 0.606 nan 8.180 nan 0.000 0.533 218 Q N 2.741 122.834 119.800 0.489 0.000 2.342 218 Q HA 0.463 4.802 4.340 -0.002 0.000 0.267 218 Q C -0.599 175.466 176.000 0.107 0.000 1.038 218 Q CA -1.246 54.694 55.803 0.229 0.000 0.832 218 Q CB 2.764 31.578 28.738 0.128 0.000 1.323 218 Q HN 0.375 nan 8.270 nan 0.000 0.448 219 R N 2.229 122.651 120.500 -0.130 0.000 2.310 219 R HA 0.128 4.467 4.340 -0.002 0.000 0.324 219 R C -0.991 175.177 176.300 -0.220 0.000 0.955 219 R CA -0.132 55.683 56.100 -0.474 0.000 0.830 219 R CB 0.565 30.473 30.300 -0.655 0.000 1.154 219 R HN 0.653 nan 8.270 nan 0.000 0.458 220 D N 3.781 124.080 120.400 -0.170 0.000 2.751 220 D HA -0.189 4.450 4.640 -0.002 0.000 0.233 220 D C 0.719 176.998 176.300 -0.035 0.000 1.149 220 D CA 1.778 55.734 54.000 -0.072 0.000 0.682 220 D CB -1.085 39.672 40.800 -0.071 0.000 1.068 220 D HN 1.087 nan 8.370 nan 0.000 0.429 221 G N -0.889 107.905 108.800 -0.010 0.000 2.184 221 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.264 221 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.264 221 G C -0.033 174.845 174.900 -0.036 0.000 0.975 221 G CA 0.450 45.547 45.100 -0.006 0.000 0.642 221 G HN 0.388 nan 8.290 nan 0.000 0.536 222 E N 1.660 121.839 120.200 -0.036 0.000 2.156 222 E HA 0.343 4.691 4.350 -0.002 0.000 0.279 222 E C -0.406 176.188 176.600 -0.010 0.000 0.965 222 E CA -0.672 55.709 56.400 -0.031 0.000 0.789 222 E CB 0.976 30.658 29.700 -0.030 0.000 1.098 222 E HN 0.286 nan 8.360 nan 0.000 0.397 223 D N 2.442 122.835 120.400 -0.011 0.000 2.493 223 D HA -0.049 4.589 4.640 -0.002 0.000 0.240 223 D C 0.376 176.711 176.300 0.057 0.000 1.142 223 D CA 0.417 54.431 54.000 0.024 0.000 0.872 223 D CB 0.656 41.455 40.800 -0.002 0.000 1.173 223 D HN 0.135 nan 8.370 nan 0.000 0.467 224 Q N 1.866 121.737 119.800 0.120 0.000 2.579 224 Q HA 0.071 4.409 4.340 -0.002 0.000 0.344 224 Q C 1.067 177.134 176.000 0.112 0.000 0.997 224 Q CA -0.115 55.766 55.803 0.129 0.000 0.991 224 Q CB 0.051 28.913 28.738 0.208 0.000 1.279 224 Q HN 0.425 nan 8.270 nan 0.000 0.420 225 T N 0.298 114.896 114.554 0.074 0.000 2.597 225 T HA -0.247 4.102 4.350 -0.002 0.000 0.267 225 T C 1.664 176.393 174.700 0.048 0.000 1.053 225 T CA 1.660 63.793 62.100 0.056 0.000 1.165 225 T CB 0.121 69.007 68.868 0.030 0.000 0.863 225 T HN 0.249 nan 8.240 nan 0.000 0.427 226 Q N 0.885 120.708 119.800 0.039 0.000 2.291 226 Q HA -0.058 4.281 4.340 -0.002 0.000 0.205 226 Q C 1.427 177.447 176.000 0.033 0.000 0.970 226 Q CA 1.192 57.013 55.803 0.029 0.000 0.876 226 Q CB -0.133 28.618 28.738 0.022 0.000 0.935 226 Q HN 0.517 nan 8.270 nan 0.000 0.455 227 D N -1.074 119.355 120.400 0.047 0.000 2.398 227 D HA 0.065 4.704 4.640 -0.002 0.000 0.210 227 D C -0.402 175.923 176.300 0.041 0.000 1.094 227 D CA 0.168 54.191 54.000 0.038 0.000 0.839 227 D CB 0.614 41.438 40.800 0.041 0.000 0.963 227 D HN 0.073 nan 8.370 nan 0.000 0.506 228 T N 1.126 115.726 114.554 0.077 0.000 2.817 228 T HA 0.123 4.471 4.350 -0.002 0.000 0.293 228 T C 0.149 174.902 174.700 0.087 0.000 0.964 228 T CA -0.291 61.879 62.100 0.116 0.000 1.085 228 T CB 2.224 71.213 68.868 0.202 0.000 0.921 228 T HN -0.046 nan 8.240 nan 0.000 0.502 229 E N 2.894 123.159 120.200 0.109 0.000 2.130 229 E HA 0.339 4.688 4.350 -0.002 0.000 0.284 229 E C -1.255 175.378 176.600 0.056 0.000 1.018 229 E CA -0.610 55.847 56.400 0.095 0.000 0.817 229 E CB 0.473 30.278 29.700 0.176 0.000 1.078 229 E HN 0.312 nan 8.360 nan 0.000 0.396 230 L N 6.528 127.704 121.223 -0.079 0.000 2.319 230 L HA 0.286 4.625 4.340 -0.002 0.000 0.281 230 L C -0.620 176.034 176.870 -0.360 0.000 1.005 230 L CA -0.788 53.943 54.840 -0.181 0.000 0.828 230 L CB 1.542 43.551 42.059 -0.084 0.000 1.227 230 L HN 0.389 nan 8.230 nan 0.000 0.415 231 V N 1.413 120.919 119.914 -0.680 0.000 2.904 231 V HA 0.473 4.591 4.120 -0.002 0.000 0.305 231 V C 0.302 176.181 176.094 -0.358 0.000 1.067 231 V CA -0.804 61.114 62.300 -0.637 0.000 1.044 231 V CB 1.294 32.503 31.823 -1.024 0.000 1.050 231 V HN 0.879 nan 8.190 nan 0.000 0.475 232 E N 1.644 121.703 120.200 -0.234 0.000 2.414 232 E HA 0.113 4.462 4.350 -0.002 0.000 0.263 232 E C -0.084 176.467 176.600 -0.082 0.000 1.000 232 E CA -0.285 56.038 56.400 -0.128 0.000 0.914 232 E CB 0.537 30.184 29.700 -0.088 0.000 0.948 232 E HN 0.901 nan 8.360 nan 0.000 0.444 233 T N 5.409 119.951 114.554 -0.020 0.000 2.905 233 T HA 0.003 4.351 4.350 -0.002 0.000 0.299 233 T C 0.111 174.882 174.700 0.119 0.000 1.024 233 T CA 0.380 62.531 62.100 0.085 0.000 1.151 233 T CB 0.029 68.948 68.868 0.085 0.000 0.987 233 T HN 0.453 nan 8.240 nan 0.000 0.535 234 R N 3.350 123.965 120.500 0.192 0.000 2.686 234 R HA 0.545 4.883 4.340 -0.002 0.000 0.286 234 R C -3.273 173.153 176.300 0.209 0.000 0.969 234 R CA -2.509 53.699 56.100 0.180 0.000 0.898 234 R CB 1.572 31.932 30.300 0.099 0.000 1.183 234 R HN 0.263 nan 8.270 nan 0.000 0.456 235 P HA 0.081 nan 4.420 nan 0.000 0.276 235 P C -0.018 177.181 177.300 -0.169 0.000 1.235 235 P CA -0.102 62.873 63.100 -0.208 0.000 0.772 235 P CB 1.676 33.307 31.700 -0.115 0.000 0.871 236 A N 3.457 126.120 122.820 -0.262 0.000 2.067 236 A HA 0.287 4.606 4.320 -0.002 0.000 0.217 236 A C 1.686 179.196 177.584 -0.123 0.000 1.156 236 A CA 1.303 53.255 52.037 -0.141 0.000 0.683 236 A CB -1.171 17.746 19.000 -0.139 0.000 0.808 236 A HN 0.678 nan 8.150 nan 0.000 0.455 237 G N -0.048 108.649 108.800 -0.172 0.000 2.176 237 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.232 237 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.232 237 G C 0.102 174.936 174.900 -0.109 0.000 0.986 237 G CA 0.677 45.707 45.100 -0.117 0.000 0.643 237 G HN 0.859 nan 8.290 nan 0.000 0.522 238 D N -0.460 119.861 120.400 -0.131 0.000 2.559 238 D HA 0.370 5.008 4.640 -0.002 0.000 0.234 238 D C 1.213 177.444 176.300 -0.115 0.000 1.226 238 D CA 0.261 54.201 54.000 -0.100 0.000 0.830 238 D CB -0.183 40.572 40.800 -0.076 0.000 1.028 238 D HN 1.107 nan 8.370 nan 0.000 0.492 239 R N -1.442 118.964 120.500 -0.157 0.000 3.428 239 R HA -0.240 4.098 4.340 -0.002 0.000 0.404 239 R C -0.265 175.911 176.300 -0.207 0.000 0.489 239 R CA 1.757 57.774 56.100 -0.138 0.000 1.482 239 R CB -2.894 27.342 30.300 -0.106 0.000 1.960 239 R HN 0.330 nan 8.270 nan 0.000 0.331 240 T N -1.479 112.920 114.554 -0.260 0.000 2.824 240 T HA 0.684 5.032 4.350 -0.002 0.000 0.277 240 T C 0.091 174.355 174.700 -0.727 0.000 0.975 240 T CA -0.341 61.608 62.100 -0.252 0.000 0.966 240 T CB 0.850 69.653 68.868 -0.108 0.000 1.054 240 T HN 0.212 nan 8.240 nan 0.000 0.533 241 F N -0.460 119.203 119.950 -0.479 0.000 2.631 241 F HA 0.605 5.130 4.527 -0.004 0.000 0.328 241 F C 0.377 175.639 175.800 -0.897 0.000 1.067 241 F CA -1.027 56.562 58.000 -0.686 0.000 0.969 241 F CB 2.311 40.870 39.000 -0.734 0.000 1.332 241 F HN 0.566 nan 8.300 nan 0.000 0.490 242 Q N 1.010 120.711 119.800 -0.166 0.000 2.389 242 Q HA 0.608 4.946 4.340 -0.002 0.000 0.277 242 Q C -1.445 174.796 176.000 0.401 0.000 1.082 242 Q CA -1.263 54.665 55.803 0.209 0.000 0.810 242 Q CB 3.820 32.717 28.738 0.264 0.000 1.374 242 Q HN 0.516 nan 8.270 nan 0.000 0.422 243 K N 1.564 122.275 120.400 0.518 0.000 2.568 243 K HA 0.506 4.824 4.320 -0.002 0.000 0.273 243 K C -1.908 174.789 176.600 0.161 0.000 0.951 243 K CA -0.598 55.830 56.287 0.234 0.000 0.854 243 K CB 2.010 34.652 32.500 0.236 0.000 1.424 243 K HN 0.746 nan 8.250 nan 0.000 0.427 244 W N 0.707 121.905 121.300 -0.171 0.000 3.029 244 W HA 0.827 5.485 4.660 -0.004 0.000 0.339 244 W C -1.883 174.504 176.519 -0.219 0.000 1.198 244 W CA -1.115 56.000 57.345 -0.383 0.000 1.148 244 W CB 1.319 30.149 29.460 -1.049 0.000 1.451 244 W HN 0.673 nan 8.180 nan 0.000 0.564 245 A N 1.192 124.195 122.820 0.304 0.000 2.422 245 A HA 0.872 5.191 4.320 -0.002 0.000 0.302 245 A C -1.476 176.470 177.584 0.603 0.000 1.041 245 A CA -0.502 51.745 52.037 0.349 0.000 0.708 245 A CB 1.340 20.453 19.000 0.189 0.000 1.257 245 A HN 1.355 nan 8.150 nan 0.000 0.414 246 A N 1.162 124.285 122.820 0.506 0.000 2.414 246 A HA 0.840 5.159 4.320 -0.002 0.000 0.306 246 A C -0.534 177.019 177.584 -0.051 0.000 1.054 246 A CA -0.245 51.922 52.037 0.217 0.000 0.724 246 A CB 1.452 20.509 19.000 0.095 0.000 1.267 246 A HN 2.145 nan 8.150 nan 0.000 0.418 247 V N -0.439 119.202 119.914 -0.455 0.000 2.823 247 V HA 0.817 4.935 4.120 -0.002 0.000 0.312 247 V C -0.421 175.371 176.094 -0.504 0.000 1.072 247 V CA -0.897 61.111 62.300 -0.487 0.000 0.937 247 V CB 1.398 32.793 31.823 -0.713 0.000 1.013 247 V HN 0.654 nan 8.190 nan 0.000 0.430 248 V N 4.079 123.777 119.914 -0.360 0.000 2.407 248 V HA 0.620 4.738 4.120 -0.002 0.000 0.278 248 V C 0.180 176.036 176.094 -0.397 0.000 1.037 248 V CA -0.032 62.055 62.300 -0.354 0.000 0.900 248 V CB 1.413 33.097 31.823 -0.232 0.000 0.983 248 V HN 1.060 nan 8.190 nan 0.000 0.459 249 V N 4.259 123.883 119.914 -0.482 0.000 2.769 249 V HA 0.755 4.873 4.120 -0.002 0.000 0.312 249 V C -2.856 173.085 176.094 -0.256 0.000 1.061 249 V CA -2.994 59.024 62.300 -0.470 0.000 0.931 249 V CB 2.138 33.415 31.823 -0.910 0.000 1.010 249 V HN 0.650 nan 8.190 nan 0.000 0.433 250 P HA 0.227 nan 4.420 nan 0.000 0.268 250 P C -0.023 177.261 177.300 -0.028 0.000 1.204 250 P CA 0.352 63.429 63.100 -0.039 0.000 0.768 250 P CB 0.521 32.247 31.700 0.043 0.000 0.842 251 S N 2.395 118.083 115.700 -0.021 0.000 2.558 251 S HA 0.253 4.722 4.470 -0.002 0.000 0.293 251 S C 1.683 176.320 174.600 0.062 0.000 1.292 251 S CA 1.261 59.474 58.200 0.022 0.000 1.063 251 S CB -0.631 62.594 63.200 0.042 0.000 0.831 251 S HN 0.920 nan 8.310 nan 0.000 0.499 252 G N 2.656 111.508 108.800 0.087 0.000 2.205 252 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.261 252 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.261 252 G C 0.324 175.289 174.900 0.108 0.000 0.980 252 G CA 0.461 45.619 45.100 0.095 0.000 0.632 252 G HN 0.718 nan 8.290 nan 0.000 0.533 253 E N -0.096 120.173 120.200 0.115 0.000 2.501 253 E HA 0.231 4.580 4.350 -0.002 0.000 0.201 253 E C 1.637 178.384 176.600 0.245 0.000 1.016 253 E CA 0.122 56.620 56.400 0.164 0.000 0.920 253 E CB 0.180 29.987 29.700 0.178 0.000 1.023 253 E HN 0.560 nan 8.360 nan 0.000 0.474 254 E N 0.994 121.312 120.200 0.195 0.000 2.130 254 E HA -0.203 4.146 4.350 -0.002 0.000 0.196 254 E C 1.679 178.481 176.600 0.337 0.000 0.998 254 E CA 1.000 57.536 56.400 0.226 0.000 0.806 254 E CB 0.083 29.962 29.700 0.299 0.000 0.738 254 E HN 0.088 nan 8.360 nan 0.000 0.459 255 Q N -0.065 119.900 119.800 0.275 0.000 2.472 255 Q HA 0.011 4.350 4.340 -0.002 0.000 0.208 255 Q C 1.290 177.416 176.000 0.210 0.000 0.958 255 Q CA 0.626 56.570 55.803 0.234 0.000 0.932 255 Q CB 0.121 28.954 28.738 0.158 0.000 1.007 255 Q HN 0.275 nan 8.270 nan 0.000 0.508 256 R N -0.823 119.808 120.500 0.218 0.000 2.313 256 R HA 0.058 4.397 4.340 -0.002 0.000 0.199 256 R C -0.246 176.053 176.300 -0.002 0.000 0.958 256 R CA 0.129 56.278 56.100 0.080 0.000 1.047 256 R CB 0.321 30.621 30.300 -0.001 0.000 0.955 256 R HN 0.095 nan 8.270 nan 0.000 0.481 257 Y N 0.104 120.506 120.300 0.171 0.000 2.352 257 Y HA 0.246 4.794 4.550 -0.002 0.000 0.339 257 Y C 0.387 176.552 175.900 0.441 0.000 0.992 257 Y CA -0.817 57.447 58.100 0.273 0.000 1.100 257 Y CB 2.012 40.535 38.460 0.105 0.000 1.192 257 Y HN -0.130 nan 8.280 nan 0.000 0.458 258 T N -0.527 114.392 114.554 0.608 0.000 2.886 258 T HA 0.419 4.767 4.350 -0.002 0.000 0.292 258 T C -0.917 173.844 174.700 0.102 0.000 1.012 258 T CA -0.814 61.481 62.100 0.325 0.000 0.982 258 T CB 0.973 69.920 68.868 0.132 0.000 1.018 258 T HN 0.757 nan 8.240 nan 0.000 0.451 259 c N 4.602 122.905 118.600 -0.495 0.000 2.369 259 c HA 0.545 5.114 4.570 -0.002 0.000 0.358 259 c C -0.206 173.517 174.090 -0.612 0.000 1.274 259 c CA -0.300 55.496 56.329 -0.888 0.000 1.935 259 c CB -1.001 40.775 42.510 -1.223 0.000 2.431 259 c HN 0.978 nan 8.230 nan 0.000 0.545 260 H N 4.226 123.115 119.070 -0.301 0.000 2.505 260 H HA 0.528 5.082 4.556 -0.003 0.000 0.338 260 H C -0.879 174.350 175.328 -0.165 0.000 1.057 260 H CA -0.360 55.588 56.048 -0.167 0.000 1.202 260 H CB 1.836 31.538 29.762 -0.100 0.000 1.466 260 H HN 0.492 nan 8.280 nan 0.000 0.499 261 V N 4.231 124.113 119.914 -0.053 0.000 2.483 261 V HA 0.213 4.331 4.120 -0.002 0.000 0.297 261 V C -0.389 175.682 176.094 -0.039 0.000 1.027 261 V CA -0.774 61.480 62.300 -0.077 0.000 0.855 261 V CB 1.837 33.599 31.823 -0.102 0.000 0.995 261 V HN 0.729 nan 8.190 nan 0.000 0.424 262 Q N 3.242 123.015 119.800 -0.045 0.000 2.333 262 Q HA 0.726 5.065 4.340 -0.002 0.000 0.267 262 Q C -1.160 174.833 176.000 -0.012 0.000 1.012 262 Q CA -0.685 55.102 55.803 -0.026 0.000 0.824 262 Q CB 2.708 31.424 28.738 -0.037 0.000 1.290 262 Q HN 0.867 nan 8.270 nan 0.000 0.449 263 H N -0.020 118.990 119.070 -0.100 0.000 3.085 263 H HA 0.037 4.592 4.556 -0.003 0.000 0.356 263 H C 0.103 175.403 175.328 -0.048 0.000 1.178 263 H CA -0.375 55.611 56.048 -0.103 0.000 1.214 263 H CB 1.579 31.258 29.762 -0.138 0.000 1.881 263 H HN 0.786 nan 8.280 nan 0.000 0.538 264 E N 2.606 122.510 120.200 -0.492 0.000 2.219 264 E HA -0.137 4.212 4.350 -0.002 0.000 0.198 264 E C 1.276 177.863 176.600 -0.023 0.000 0.998 264 E CA 1.522 57.775 56.400 -0.246 0.000 0.818 264 E CB -0.282 29.232 29.700 -0.311 0.000 0.741 264 E HN 0.824 nan 8.360 nan 0.000 0.477 265 G N 0.836 109.772 108.800 0.226 0.000 2.744 265 G HA2 0.037 3.996 3.960 -0.002 0.000 0.211 265 G HA3 0.037 3.996 3.960 -0.002 0.000 0.211 265 G C 0.627 175.641 174.900 0.191 0.000 1.143 265 G CA -0.154 45.127 45.100 0.302 0.000 0.788 265 G HN 0.101 nan 8.290 nan 0.000 0.534 266 L N 1.301 122.618 121.223 0.157 0.000 2.275 266 L HA 0.278 4.617 4.340 -0.002 0.000 0.288 266 L C -0.869 176.032 176.870 0.052 0.000 1.046 266 L CA -1.896 52.997 54.840 0.088 0.000 0.805 266 L CB 2.093 44.196 42.059 0.073 0.000 1.193 266 L HN -0.068 nan 8.230 nan 0.000 0.426 267 P HA -0.130 nan 4.420 nan 0.000 0.218 267 P C -0.442 176.869 177.300 0.018 0.000 1.148 267 P CA 1.304 64.419 63.100 0.026 0.000 0.822 267 P CB 0.133 31.848 31.700 0.025 0.000 0.784 268 K N -1.547 118.864 120.400 0.019 0.000 2.532 268 K HA 0.591 4.909 4.320 -0.002 0.000 0.265 268 K C -3.339 173.270 176.600 0.015 0.000 0.948 268 K CA -2.495 53.801 56.287 0.014 0.000 0.842 268 K CB 0.968 33.476 32.500 0.012 0.000 1.392 268 K HN -0.330 nan 8.250 nan 0.000 0.436 269 P HA 0.083 nan 4.420 nan 0.000 0.269 269 P C -0.769 176.537 177.300 0.010 0.000 1.209 269 P CA -0.208 62.902 63.100 0.016 0.000 0.776 269 P CB 0.439 32.157 31.700 0.030 0.000 0.876 270 L N 1.839 123.055 121.223 -0.012 0.000 2.322 270 L HA 0.407 4.746 4.340 -0.002 0.000 0.279 270 L C 0.343 177.145 176.870 -0.113 0.000 1.036 270 L CA -0.318 54.495 54.840 -0.044 0.000 0.807 270 L CB 1.406 43.438 42.059 -0.046 0.000 1.226 270 L HN 0.282 nan 8.230 nan 0.000 0.433 271 T N 3.903 118.370 114.554 -0.146 0.000 2.770 271 T HA 0.637 4.985 4.350 -0.002 0.000 0.283 271 T C -0.442 174.134 174.700 -0.205 0.000 0.988 271 T CA -0.433 61.483 62.100 -0.307 0.000 0.957 271 T CB 1.247 69.969 68.868 -0.243 0.000 0.930 271 T HN 0.110 nan 8.240 nan 0.000 0.443 272 L N 3.102 124.179 121.223 -0.244 0.000 2.342 272 L HA 0.686 5.025 4.340 -0.002 0.000 0.271 272 L C 0.362 177.210 176.870 -0.036 0.000 1.008 272 L CA -0.661 54.113 54.840 -0.110 0.000 0.818 272 L CB 1.738 43.743 42.059 -0.090 0.000 1.296 272 L HN 0.439 nan 8.230 nan 0.000 0.427 273 R N 0.128 120.676 120.500 0.081 0.000 2.888 273 R HA 0.336 4.675 4.340 -0.002 0.000 0.266 273 R C -1.234 175.252 176.300 0.310 0.000 1.020 273 R CA -0.804 55.431 56.100 0.225 0.000 0.963 273 R CB 1.908 32.308 30.300 0.166 0.000 1.197 273 R HN 0.738 nan 8.270 nan 0.000 0.481 274 W N 3.390 124.822 121.300 0.221 0.000 2.417 274 W HA -0.018 4.642 4.660 -0.000 0.000 0.332 274 W C -0.963 175.616 176.519 0.100 0.000 1.413 274 W CA 0.280 57.727 57.345 0.169 0.000 1.299 274 W CB 0.705 30.273 29.460 0.181 0.000 1.304 274 W HN 0.381 nan 8.180 nan 0.000 0.565 275 E N 8.215 128.046 120.200 -0.616 0.000 2.167 275 E HA 0.200 4.549 4.350 -0.002 0.000 0.247 275 E C -1.596 174.214 176.600 -1.317 0.000 0.961 275 E CA -1.485 54.474 56.400 -0.735 0.000 0.797 275 E CB 0.651 30.153 29.700 -0.331 0.000 1.182 275 E HN 0.373 nan 8.360 nan 0.000 0.437 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.485 63.100 -1.025 0.000 0.800 276 P CB 0.000 31.416 31.700 -0.474 0.000 0.726