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 3bp7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFHT SVSRPGRGEP RFITVGYVDD TLFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRETQICKAK AQTDREDLRT LLRYYNQSEA GSHTLQNMYG DATA SEQUENCE cDVGPDGRLL RGYHQHAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGEcVEWLRR YLENGKETLQ RADPPKTHVT HHPISDHEAT 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.740 174.900 -0.266 0.000 0.946 1 G CA 0.000 45.009 45.100 -0.152 0.000 0.502 2 S N 0.533 116.023 115.700 -0.351 0.000 2.586 2 S HA 0.740 5.206 4.470 -0.007 0.000 0.274 2 S C -0.752 173.526 174.600 -0.537 0.000 1.281 2 S CA -0.386 57.647 58.200 -0.279 0.000 1.035 2 S CB 0.599 63.716 63.200 -0.139 0.000 0.962 2 S HN 0.504 nan 8.310 nan 0.000 0.512 3 H N 0.134 119.219 119.070 0.024 0.000 3.016 3 H HA 0.568 5.120 4.556 -0.007 0.000 0.362 3 H C -0.710 174.655 175.328 0.062 0.000 1.233 3 H CA -0.646 55.425 56.048 0.038 0.000 1.124 3 H CB 1.900 31.678 29.762 0.026 0.000 1.850 3 H HN 0.690 nan 8.280 nan 0.000 0.549 4 S N 0.975 116.807 115.700 0.220 0.000 2.595 4 S HA 0.676 5.142 4.470 -0.007 0.000 0.281 4 S C -0.654 174.061 174.600 0.192 0.000 1.117 4 S CA -0.932 57.378 58.200 0.182 0.000 0.873 4 S CB 2.816 66.100 63.200 0.140 0.000 1.108 4 S HN 0.588 nan 8.310 nan 0.000 0.477 5 M N 2.124 121.839 119.600 0.192 0.000 2.326 5 M HA 0.637 5.113 4.480 -0.007 0.000 0.306 5 M C -1.545 174.826 176.300 0.118 0.000 1.054 5 M CA -0.370 55.046 55.300 0.194 0.000 0.922 5 M CB 1.555 34.313 32.600 0.263 0.000 1.632 5 M HN 0.761 nan 8.290 nan 0.000 0.436 6 R N 3.616 124.109 120.500 -0.011 0.000 2.621 6 R HA 0.422 4.757 4.340 -0.007 0.000 0.284 6 R C -2.139 173.833 176.300 -0.547 0.000 0.998 6 R CA -0.570 55.366 56.100 -0.274 0.000 0.895 6 R CB 1.868 31.932 30.300 -0.393 0.000 1.195 6 R HN 0.711 nan 8.270 nan 0.000 0.450 7 Y N 1.996 121.955 120.300 -0.569 0.000 2.335 7 Y HA 0.472 5.017 4.550 -0.007 0.000 0.338 7 Y C -0.156 175.233 175.900 -0.853 0.000 0.977 7 Y CA -0.555 57.155 58.100 -0.651 0.000 1.114 7 Y CB 1.321 39.303 38.460 -0.797 0.000 1.182 7 Y HN 0.361 nan 8.280 nan 0.000 0.463 8 F N 2.270 122.059 119.950 -0.267 0.000 2.469 8 F HA 0.567 5.090 4.527 -0.006 0.000 0.332 8 F C -0.448 175.119 175.800 -0.389 0.000 1.103 8 F CA -0.868 57.022 58.000 -0.182 0.000 0.979 8 F CB 1.316 40.277 39.000 -0.065 0.000 1.137 8 F HN 0.475 nan 8.300 nan 0.000 0.463 9 H N -0.458 118.705 119.070 0.155 0.000 2.771 9 H HA 0.638 5.189 4.556 -0.008 0.000 0.361 9 H C -1.086 174.295 175.328 0.088 0.000 1.108 9 H CA -1.073 55.009 56.048 0.057 0.000 1.201 9 H CB 1.969 31.847 29.762 0.193 0.000 1.681 9 H HN 0.460 nan 8.280 nan 0.000 0.534 10 T N 1.884 116.502 114.554 0.106 0.000 2.928 10 T HA 0.484 4.830 4.350 -0.007 0.000 0.296 10 T C -0.485 174.323 174.700 0.179 0.000 1.000 10 T CA -0.831 61.355 62.100 0.143 0.000 0.989 10 T CB 1.306 70.220 68.868 0.076 0.000 1.005 10 T HN 0.507 nan 8.240 nan 0.000 0.442 11 S N 1.990 117.853 115.700 0.272 0.000 2.454 11 S HA 0.703 5.169 4.470 -0.007 0.000 0.306 11 S C -0.419 174.293 174.600 0.186 0.000 1.100 11 S CA -0.696 57.675 58.200 0.285 0.000 1.087 11 S CB 1.245 64.639 63.200 0.323 0.000 1.019 11 S HN 0.536 nan 8.310 nan 0.000 0.480 12 V N 3.417 123.421 119.914 0.149 0.000 2.443 12 V HA 0.442 4.557 4.120 -0.007 0.000 0.293 12 V C 0.227 176.380 176.094 0.098 0.000 1.021 12 V CA -0.877 61.485 62.300 0.104 0.000 0.848 12 V CB 1.608 33.470 31.823 0.065 0.000 0.998 12 V HN 0.974 nan 8.190 nan 0.000 0.424 13 S N 4.787 120.550 115.700 0.104 0.000 2.603 13 S HA 0.663 5.129 4.470 -0.007 0.000 0.268 13 S C 0.110 174.746 174.600 0.059 0.000 1.317 13 S CA -0.762 57.495 58.200 0.095 0.000 1.012 13 S CB 0.802 64.080 63.200 0.130 0.000 0.926 13 S HN 0.925 nan 8.310 nan 0.000 0.539 14 R N -0.850 119.681 120.500 0.052 0.000 2.734 14 R HA 0.354 4.690 4.340 -0.007 0.000 0.242 14 R C -3.446 172.873 176.300 0.031 0.000 1.617 14 R CA -1.493 54.626 56.100 0.031 0.000 1.572 14 R CB -0.261 30.055 30.300 0.027 0.000 1.477 14 R HN 0.336 nan 8.270 nan 0.000 0.707 15 P HA 0.030 nan 4.420 nan 0.000 0.262 15 P C 0.934 178.248 177.300 0.023 0.000 1.182 15 P CA 1.739 64.860 63.100 0.035 0.000 0.761 15 P CB 0.909 32.635 31.700 0.043 0.000 0.795 16 G N 3.179 111.992 108.800 0.021 0.000 2.199 16 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.254 16 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.254 16 G C 0.555 175.463 174.900 0.014 0.000 0.982 16 G CA -0.273 44.836 45.100 0.016 0.000 0.632 16 G HN 0.581 nan 8.290 nan 0.000 0.529 17 R N 0.076 120.586 120.500 0.017 0.000 2.727 17 R HA 0.498 4.834 4.340 -0.007 0.000 0.410 17 R C 1.119 177.431 176.300 0.020 0.000 1.101 17 R CA 0.327 56.436 56.100 0.015 0.000 1.045 17 R CB 0.617 30.924 30.300 0.013 0.000 1.380 17 R HN 1.455 nan 8.270 nan 0.000 0.587 18 G N 1.191 110.004 108.800 0.021 0.000 2.568 18 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.222 18 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.222 18 G C -0.676 174.244 174.900 0.032 0.000 1.321 18 G CA -0.725 44.390 45.100 0.025 0.000 0.893 18 G HN 0.179 nan 8.290 nan 0.000 0.569 19 E N 1.248 121.470 120.200 0.037 0.000 2.318 19 E HA 0.484 4.829 4.350 -0.007 0.000 0.265 19 E C -2.074 174.564 176.600 0.063 0.000 1.069 19 E CA -1.514 54.913 56.400 0.045 0.000 0.893 19 E CB 0.493 30.218 29.700 0.042 0.000 1.076 19 E HN 0.250 nan 8.360 nan 0.000 0.414 20 P HA 0.013 nan 4.420 nan 0.000 0.265 20 P C -0.178 177.201 177.300 0.133 0.000 1.193 20 P CA 0.292 63.452 63.100 0.101 0.000 0.765 20 P CB 0.423 32.190 31.700 0.112 0.000 0.823 21 R N 3.153 123.731 120.500 0.130 0.000 2.389 21 R HA 0.307 4.642 4.340 -0.007 0.000 0.295 21 R C -0.963 175.483 176.300 0.244 0.000 1.075 21 R CA -0.257 55.935 56.100 0.154 0.000 1.005 21 R CB -0.021 30.335 30.300 0.094 0.000 0.987 21 R HN 0.348 nan 8.270 nan 0.000 0.452 22 F N 6.423 126.447 119.950 0.124 0.000 2.449 22 F HA 0.505 5.028 4.527 -0.007 0.000 0.342 22 F C -1.101 174.822 175.800 0.206 0.000 1.127 22 F CA -0.899 57.205 58.000 0.175 0.000 0.975 22 F CB 0.861 39.991 39.000 0.216 0.000 1.146 22 F HN 0.341 nan 8.300 nan 0.000 0.444 23 I N 5.115 125.435 120.570 -0.416 0.000 2.533 23 I HA 0.367 4.533 4.170 -0.007 0.000 0.290 23 I C -0.636 175.160 176.117 -0.535 0.000 1.056 23 I CA -0.612 60.483 61.300 -0.341 0.000 1.057 23 I CB 2.403 40.325 38.000 -0.131 0.000 1.240 23 I HN 0.575 nan 8.210 nan 0.000 0.423 24 T N 6.155 120.474 114.554 -0.391 0.000 2.886 24 T HA 0.760 5.106 4.350 -0.007 0.000 0.292 24 T C -1.100 173.536 174.700 -0.108 0.000 1.012 24 T CA -0.495 61.428 62.100 -0.296 0.000 0.982 24 T CB 1.343 70.019 68.868 -0.320 0.000 1.018 24 T HN 0.433 nan 8.240 nan 0.000 0.451 25 V N 1.598 121.477 119.914 -0.059 0.000 2.876 25 V HA 1.038 5.154 4.120 -0.007 0.000 0.312 25 V C 0.166 176.273 176.094 0.022 0.000 1.085 25 V CA -0.822 61.463 62.300 -0.024 0.000 0.945 25 V CB 1.694 33.532 31.823 0.024 0.000 1.017 25 V HN 1.118 nan 8.190 nan 0.000 0.428 26 G N 1.446 110.114 108.800 -0.220 0.000 2.461 26 G HA2 0.701 4.657 3.960 -0.007 0.000 0.323 26 G HA3 0.701 4.657 3.960 -0.007 0.000 0.323 26 G C -1.838 172.911 174.900 -0.252 0.000 1.229 26 G CA -0.644 44.202 45.100 -0.423 0.000 0.941 26 G HN 0.693 nan 8.290 nan 0.000 0.477 27 Y N 0.477 120.891 120.300 0.190 0.000 2.462 27 Y HA 0.513 5.059 4.550 -0.007 0.000 0.346 27 Y C -0.071 176.098 175.900 0.448 0.000 0.976 27 Y CA -0.880 57.484 58.100 0.440 0.000 1.044 27 Y CB 2.968 41.637 38.460 0.348 0.000 1.230 27 Y HN 0.351 nan 8.280 nan 0.000 0.455 28 V N 4.160 124.393 119.914 0.532 0.000 2.384 28 V HA 0.256 4.372 4.120 -0.007 0.000 0.287 28 V C -0.222 176.091 176.094 0.364 0.000 1.020 28 V CA -0.717 61.755 62.300 0.286 0.000 0.850 28 V CB 0.904 32.740 31.823 0.023 0.000 0.987 28 V HN 0.982 nan 8.190 nan 0.000 0.436 29 D N 3.366 123.951 120.400 0.309 0.000 3.574 29 D HA -0.238 4.397 4.640 -0.007 0.000 0.153 29 D C 0.479 176.974 176.300 0.325 0.000 0.965 29 D CA 1.817 55.986 54.000 0.281 0.000 1.047 29 D CB -0.309 40.683 40.800 0.320 0.000 0.492 29 D HN 0.728 nan 8.370 nan 0.000 0.492 30 D N 0.641 121.261 120.400 0.368 0.000 2.491 30 D HA 0.148 4.783 4.640 -0.007 0.000 0.228 30 D C -0.297 176.455 176.300 0.752 0.000 1.183 30 D CA 0.343 54.618 54.000 0.458 0.000 0.827 30 D CB 0.162 41.100 40.800 0.229 0.000 0.989 30 D HN 0.037 nan 8.370 nan 0.000 0.494 31 T N 1.583 116.563 114.554 0.708 0.000 2.788 31 T HA 0.254 4.600 4.350 -0.007 0.000 0.296 31 T C 0.077 174.990 174.700 0.355 0.000 1.009 31 T CA -0.621 61.800 62.100 0.535 0.000 0.949 31 T CB 1.602 70.764 68.868 0.490 0.000 0.946 31 T HN 0.003 nan 8.240 nan 0.000 0.453 32 L N 5.137 126.356 121.223 -0.007 0.000 2.455 32 L HA 0.341 4.677 4.340 -0.007 0.000 0.272 32 L C 0.364 177.170 176.870 -0.106 0.000 1.174 32 L CA 0.442 54.978 54.840 -0.507 0.000 0.869 32 L CB -0.125 41.642 42.059 -0.486 0.000 1.130 32 L HN 0.731 nan 8.230 nan 0.000 0.474 33 F N 4.783 124.546 119.950 -0.311 0.000 2.819 33 F HA 0.511 5.034 4.527 -0.007 0.000 0.325 33 F C -0.261 175.416 175.800 -0.205 0.000 1.041 33 F CA 0.033 57.835 58.000 -0.331 0.000 1.184 33 F CB -0.288 38.428 39.000 -0.475 0.000 1.019 33 F HN 0.234 nan 8.300 nan 0.000 0.590 34 V N 0.589 120.112 119.914 -0.650 0.000 3.114 34 V HA 0.922 5.037 4.120 -0.007 0.000 0.308 34 V C -1.169 174.789 176.094 -0.226 0.000 1.168 34 V CA -1.104 60.991 62.300 -0.342 0.000 1.015 34 V CB 1.959 33.599 31.823 -0.306 0.000 1.050 34 V HN 0.617 nan 8.190 nan 0.000 0.433 35 R N 1.831 122.292 120.500 -0.065 0.000 2.680 35 R HA 0.861 5.196 4.340 -0.007 0.000 0.269 35 R C -1.980 174.388 176.300 0.115 0.000 1.026 35 R CA -0.588 55.501 56.100 -0.019 0.000 0.889 35 R CB 1.613 31.870 30.300 -0.071 0.000 1.241 35 R HN 1.117 nan 8.270 nan 0.000 0.463 36 F N 1.548 121.471 119.950 -0.045 0.000 2.574 36 F HA 0.528 5.051 4.527 -0.008 0.000 0.313 36 F C -1.734 174.052 175.800 -0.024 0.000 1.130 36 F CA -0.705 57.300 58.000 0.009 0.000 0.936 36 F CB 2.368 41.424 39.000 0.094 0.000 1.219 36 F HN 0.734 nan 8.300 nan 0.000 0.445 37 D N 2.827 122.961 120.400 -0.444 0.000 2.620 37 D HA 0.192 4.828 4.640 -0.007 0.000 0.252 37 D C 0.580 176.656 176.300 -0.373 0.000 1.207 37 D CA 0.015 53.871 54.000 -0.240 0.000 0.884 37 D CB 2.179 42.878 40.800 -0.168 0.000 1.262 37 D HN 0.545 nan 8.370 nan 0.000 0.552 38 S N 2.469 118.158 115.700 -0.019 0.000 2.442 38 S HA -0.158 4.308 4.470 -0.007 0.000 0.236 38 S C 0.953 175.544 174.600 -0.015 0.000 1.007 38 S CA 0.821 59.061 58.200 0.065 0.000 0.965 38 S CB 0.108 63.500 63.200 0.321 0.000 0.773 38 S HN 0.386 nan 8.310 nan 0.000 0.504 39 D N 1.943 122.323 120.400 -0.032 0.000 2.340 39 D HA 0.417 5.053 4.640 -0.007 0.000 0.220 39 D C 0.837 177.096 176.300 -0.068 0.000 1.039 39 D CA 0.426 54.408 54.000 -0.031 0.000 0.866 39 D CB 0.045 40.837 40.800 -0.014 0.000 0.913 39 D HN 0.603 nan 8.370 nan 0.000 0.523 40 A N 0.495 123.239 122.820 -0.127 0.000 2.507 40 A HA 0.365 4.681 4.320 -0.007 0.000 0.235 40 A C 1.724 179.249 177.584 -0.099 0.000 1.070 40 A CA 0.470 52.426 52.037 -0.135 0.000 0.768 40 A CB 0.438 19.311 19.000 -0.212 0.000 1.011 40 A HN 0.165 nan 8.150 nan 0.000 0.502 41 A N 1.409 124.183 122.820 -0.078 0.000 1.892 41 A HA 0.044 4.359 4.320 -0.007 0.000 0.218 41 A C 1.292 178.846 177.584 -0.050 0.000 1.188 41 A CA 2.053 54.058 52.037 -0.054 0.000 0.631 41 A CB -0.368 18.604 19.000 -0.046 0.000 0.822 41 A HN 1.012 nan 8.150 nan 0.000 0.447 42 S N 0.824 116.486 115.700 -0.064 0.000 2.158 42 S HA 0.441 4.907 4.470 -0.007 0.000 0.160 42 S C -2.908 171.650 174.600 -0.071 0.000 1.693 42 S CA -1.028 57.145 58.200 -0.046 0.000 1.251 42 S CB 0.946 64.127 63.200 -0.031 0.000 1.153 42 S HN 0.210 nan 8.310 nan 0.000 0.439 43 P HA 0.214 nan 4.420 nan 0.000 0.263 43 P C -0.170 177.099 177.300 -0.052 0.000 1.195 43 P CA 0.163 63.100 63.100 -0.271 0.000 0.762 43 P CB 0.456 31.933 31.700 -0.372 0.000 0.799 44 R N 1.659 122.121 120.500 -0.065 0.000 2.707 44 R HA 0.289 4.625 4.340 -0.007 0.000 0.272 44 R C -0.459 176.024 176.300 0.304 0.000 1.011 44 R CA -0.984 55.239 56.100 0.204 0.000 0.893 44 R CB 2.138 32.489 30.300 0.085 0.000 1.233 44 R HN 0.459 nan 8.270 nan 0.000 0.464 45 E N 1.959 122.449 120.200 0.483 0.000 2.344 45 E HA 0.021 4.367 4.350 -0.007 0.000 0.270 45 E C -0.885 175.844 176.600 0.216 0.000 1.021 45 E CA 0.282 56.936 56.400 0.423 0.000 0.887 45 E CB 0.771 30.737 29.700 0.444 0.000 0.997 45 E HN 0.323 nan 8.360 nan 0.000 0.429 46 E N 5.227 125.477 120.200 0.084 0.000 2.212 46 E HA 0.335 4.681 4.350 -0.007 0.000 0.268 46 E C -2.329 174.202 176.600 -0.115 0.000 0.902 46 E CA -2.321 54.001 56.400 -0.130 0.000 0.779 46 E CB 1.851 31.477 29.700 -0.124 0.000 1.172 46 E HN 0.462 nan 8.360 nan 0.000 0.409 47 P HA 0.127 nan 4.420 nan 0.000 0.275 47 P C -0.178 177.037 177.300 -0.141 0.000 1.228 47 P CA -0.292 62.742 63.100 -0.111 0.000 0.786 47 P CB 1.029 32.623 31.700 -0.177 0.000 0.927 48 R N 0.440 120.849 120.500 -0.152 0.000 2.549 48 R HA 0.501 4.837 4.340 -0.007 0.000 0.361 48 R C -0.086 176.087 176.300 -0.212 0.000 0.969 48 R CA -0.242 55.756 56.100 -0.170 0.000 1.158 48 R CB 0.741 30.940 30.300 -0.167 0.000 1.456 48 R HN 0.588 nan 8.270 nan 0.000 0.540 49 A N 1.040 123.659 122.820 -0.334 0.000 2.486 49 A HA 0.585 4.901 4.320 -0.007 0.000 0.300 49 A C -2.198 175.059 177.584 -0.545 0.000 1.048 49 A CA -1.161 50.562 52.037 -0.523 0.000 0.696 49 A CB 1.887 20.288 19.000 -0.997 0.000 1.278 49 A HN -0.193 nan 8.150 nan 0.000 0.405 50 P HA -0.139 nan 4.420 nan 0.000 0.218 50 P C 1.366 178.613 177.300 -0.088 0.000 1.148 50 P CA 1.477 64.486 63.100 -0.150 0.000 0.822 50 P CB -0.175 31.510 31.700 -0.024 0.000 0.784 51 W N -0.828 120.493 121.300 0.035 0.000 2.595 51 W HA 0.069 4.724 4.660 -0.008 0.000 0.257 51 W C 1.286 177.837 176.519 0.052 0.000 1.267 51 W CA -0.161 57.203 57.345 0.031 0.000 1.300 51 W CB -1.306 28.155 29.460 0.002 0.000 1.120 51 W HN -0.116 nan 8.180 nan 0.000 0.618 52 I N 1.489 122.000 120.570 -0.099 0.000 3.427 52 I HA -0.036 4.130 4.170 -0.007 0.000 0.288 52 I C 2.237 178.491 176.117 0.230 0.000 1.249 52 I CA 0.943 62.279 61.300 0.060 0.000 1.421 52 I CB -0.230 37.748 38.000 -0.036 0.000 1.086 52 I HN -0.155 nan 8.210 nan 0.000 0.448 53 E N 0.392 120.681 120.200 0.149 0.000 2.160 53 E HA -0.298 4.047 4.350 -0.007 0.000 0.195 53 E C 1.894 178.634 176.600 0.232 0.000 0.991 53 E CA 1.366 57.875 56.400 0.182 0.000 0.810 53 E CB -0.174 29.547 29.700 0.036 0.000 0.742 53 E HN 0.690 nan 8.360 nan 0.000 0.466 54 Q N 1.022 120.931 119.800 0.182 0.000 2.364 54 Q HA -0.080 4.256 4.340 -0.007 0.000 0.209 54 Q C 0.128 176.231 176.000 0.172 0.000 0.977 54 Q CA 0.647 56.546 55.803 0.160 0.000 0.885 54 Q CB -0.059 28.757 28.738 0.129 0.000 0.941 54 Q HN 0.068 nan 8.270 nan 0.000 0.464 55 E N 1.746 122.046 120.200 0.166 0.000 2.392 55 E HA 0.177 4.523 4.350 -0.007 0.000 0.264 55 E C 0.266 177.001 176.600 0.225 0.000 1.024 55 E CA 0.532 56.934 56.400 0.004 0.000 0.903 55 E CB 0.744 30.038 29.700 -0.678 0.000 0.963 55 E HN 0.363 nan 8.360 nan 0.000 0.432 56 G N 2.337 111.250 108.800 0.187 0.000 2.588 56 G HA2 0.201 4.156 3.960 -0.007 0.000 0.281 56 G HA3 0.201 4.156 3.960 -0.007 0.000 0.281 56 G C -1.651 173.473 174.900 0.373 0.000 1.236 56 G CA -0.951 44.310 45.100 0.268 0.000 0.969 56 G HN 0.287 nan 8.290 nan 0.000 0.504 57 P HA -0.039 nan 4.420 nan 0.000 0.218 57 P C 1.393 178.857 177.300 0.272 0.000 1.149 57 P CA 1.058 64.363 63.100 0.342 0.000 0.817 57 P CB 0.278 32.105 31.700 0.213 0.000 0.785 58 E N -1.241 119.081 120.200 0.204 0.000 2.085 58 E HA -0.248 4.098 4.350 -0.007 0.000 0.194 58 E C 1.978 178.649 176.600 0.119 0.000 0.994 58 E CA 1.021 57.510 56.400 0.147 0.000 0.801 58 E CB -0.620 29.165 29.700 0.143 0.000 0.743 58 E HN 0.195 nan 8.360 nan 0.000 0.453 59 Y N -0.654 119.630 120.300 -0.025 0.000 2.114 59 Y HA -0.246 4.299 4.550 -0.007 0.000 0.284 59 Y C 1.675 177.418 175.900 -0.262 0.000 1.143 59 Y CA 2.142 60.115 58.100 -0.210 0.000 1.135 59 Y CB -0.456 37.805 38.460 -0.332 0.000 0.980 59 Y HN 0.140 nan 8.280 nan 0.000 0.499 60 W N 0.808 122.278 121.300 0.283 0.000 2.363 60 W HA -0.168 4.488 4.660 -0.008 0.000 0.296 60 W C 2.142 178.690 176.519 0.049 0.000 1.212 60 W CA 1.075 58.518 57.345 0.163 0.000 1.260 60 W CB -0.412 29.159 29.460 0.186 0.000 1.131 60 W HN 0.083 nan 8.180 nan 0.000 0.530 61 D N -0.270 120.263 120.400 0.222 0.000 2.097 61 D HA -0.168 4.468 4.640 -0.007 0.000 0.195 61 D C 2.063 178.381 176.300 0.029 0.000 0.989 61 D CA 1.339 55.414 54.000 0.125 0.000 0.827 61 D CB -0.513 40.349 40.800 0.103 0.000 0.966 61 D HN 0.134 nan 8.370 nan 0.000 0.456 62 R N 0.766 121.237 120.500 -0.047 0.000 2.075 62 R HA -0.104 4.232 4.340 -0.007 0.000 0.232 62 R C 1.865 178.059 176.300 -0.177 0.000 1.126 62 R CA 1.020 57.047 56.100 -0.122 0.000 0.963 62 R CB 0.136 30.334 30.300 -0.170 0.000 0.858 62 R HN 0.028 nan 8.270 nan 0.000 0.435 63 E N -0.051 119.999 120.200 -0.249 0.000 2.058 63 E HA -0.155 4.191 4.350 -0.007 0.000 0.194 63 E C 1.939 178.482 176.600 -0.094 0.000 0.997 63 E CA 1.853 58.112 56.400 -0.235 0.000 0.801 63 E CB -0.322 29.213 29.700 -0.275 0.000 0.746 63 E HN 0.375 nan 8.360 nan 0.000 0.450 64 T N 1.642 116.207 114.554 0.019 0.000 2.777 64 T HA -0.162 4.184 4.350 -0.007 0.000 0.266 64 T C 1.815 176.489 174.700 -0.043 0.000 1.040 64 T CA 1.285 63.422 62.100 0.063 0.000 1.141 64 T CB -0.124 68.857 68.868 0.188 0.000 0.868 64 T HN 0.172 nan 8.240 nan 0.000 0.444 65 Q N 0.762 120.538 119.800 -0.040 0.000 2.096 65 Q HA -0.128 4.208 4.340 -0.007 0.000 0.204 65 Q C 2.325 178.247 176.000 -0.129 0.000 0.982 65 Q CA 1.503 57.265 55.803 -0.068 0.000 0.850 65 Q CB -0.434 28.271 28.738 -0.055 0.000 0.901 65 Q HN 0.542 nan 8.270 nan 0.000 0.422 66 I N 0.274 120.753 120.570 -0.151 0.000 2.179 66 I HA -0.359 3.807 4.170 -0.007 0.000 0.242 66 I C 2.707 178.698 176.117 -0.209 0.000 1.088 66 I CA 1.020 62.217 61.300 -0.171 0.000 1.357 66 I CB -0.442 37.450 38.000 -0.179 0.000 1.051 66 I HN 0.304 nan 8.210 nan 0.000 0.409 67 C N 0.921 120.050 119.300 -0.285 0.000 2.393 67 C HA -0.202 4.254 4.460 -0.007 0.000 0.276 67 C C 2.786 177.417 174.990 -0.599 0.000 1.215 67 C CA 1.054 59.780 59.018 -0.486 0.000 1.743 67 C CB -1.020 26.081 27.740 -1.067 0.000 2.044 67 C HN 0.431 nan 8.230 nan 0.000 0.464 68 K N 0.821 120.939 120.400 -0.470 0.000 2.057 68 K HA -0.101 4.214 4.320 -0.007 0.000 0.207 68 K C 2.266 178.722 176.600 -0.241 0.000 1.049 68 K CA 1.539 57.676 56.287 -0.250 0.000 0.931 68 K CB -0.334 32.126 32.500 -0.066 0.000 0.714 68 K HN 0.501 nan 8.250 nan 0.000 0.440 69 A N 1.780 124.471 122.820 -0.216 0.000 1.902 69 A HA -0.222 4.094 4.320 -0.007 0.000 0.217 69 A C 2.055 179.496 177.584 -0.239 0.000 1.181 69 A CA 1.767 53.694 52.037 -0.183 0.000 0.623 69 A CB -0.364 18.548 19.000 -0.147 0.000 0.818 69 A HN 0.222 nan 8.150 nan 0.000 0.443 70 K N -0.270 119.945 120.400 -0.309 0.000 2.097 70 K HA -0.034 4.282 4.320 -0.007 0.000 0.206 70 K C 2.091 178.308 176.600 -0.638 0.000 1.049 70 K CA 1.209 57.279 56.287 -0.362 0.000 0.933 70 K CB -0.353 32.010 32.500 -0.228 0.000 0.717 70 K HN 0.346 nan 8.250 nan 0.000 0.442 71 A N 0.911 123.123 122.820 -1.015 0.000 1.908 71 A HA -0.223 4.093 4.320 -0.007 0.000 0.218 71 A C 2.074 179.446 177.584 -0.355 0.000 1.181 71 A CA 1.552 53.041 52.037 -0.914 0.000 0.627 71 A CB -0.535 18.123 19.000 -0.571 0.000 0.818 71 A HN 0.367 nan 8.150 nan 0.000 0.445 72 Q N -0.486 119.159 119.800 -0.258 0.000 2.083 72 Q HA -0.115 4.221 4.340 -0.007 0.000 0.198 72 Q C 2.434 178.362 176.000 -0.120 0.000 0.969 72 Q CA 2.219 57.938 55.803 -0.140 0.000 0.838 72 Q CB -1.209 27.464 28.738 -0.108 0.000 0.900 72 Q HN 0.881 nan 8.270 nan 0.000 0.436 73 T N -1.022 113.451 114.554 -0.135 0.000 2.821 73 T HA -0.125 4.221 4.350 -0.007 0.000 0.267 73 T C 1.317 175.972 174.700 -0.075 0.000 1.046 73 T CA 1.408 63.454 62.100 -0.091 0.000 1.139 73 T CB -0.176 68.646 68.868 -0.076 0.000 0.871 73 T HN -0.008 nan 8.240 nan 0.000 0.454 74 D N 1.332 121.681 120.400 -0.086 0.000 2.144 74 D HA 0.002 4.637 4.640 -0.007 0.000 0.199 74 D C 2.488 178.774 176.300 -0.022 0.000 0.984 74 D CA 0.823 54.810 54.000 -0.022 0.000 0.834 74 D CB -0.206 40.612 40.800 0.031 0.000 0.955 74 D HN 0.446 nan 8.370 nan 0.000 0.465 75 R N 0.146 120.624 120.500 -0.037 0.000 2.081 75 R HA -0.115 4.221 4.340 -0.007 0.000 0.235 75 R C 2.099 178.371 176.300 -0.047 0.000 1.131 75 R CA 1.075 57.162 56.100 -0.022 0.000 0.960 75 R CB -0.117 30.173 30.300 -0.017 0.000 0.856 75 R HN 0.095 nan 8.270 nan 0.000 0.436 76 E N 0.988 121.149 120.200 -0.064 0.000 2.051 76 E HA -0.175 4.171 4.350 -0.007 0.000 0.192 76 E C 1.362 177.885 176.600 -0.127 0.000 0.991 76 E CA 1.577 57.927 56.400 -0.083 0.000 0.799 76 E CB -0.101 29.555 29.700 -0.074 0.000 0.748 76 E HN 0.163 nan 8.360 nan 0.000 0.449 77 D N -0.147 120.173 120.400 -0.132 0.000 2.144 77 D HA -0.140 4.495 4.640 -0.007 0.000 0.199 77 D C 2.035 178.178 176.300 -0.261 0.000 0.984 77 D CA 0.721 54.594 54.000 -0.212 0.000 0.834 77 D CB -0.194 40.499 40.800 -0.178 0.000 0.955 77 D HN 0.245 nan 8.370 nan 0.000 0.465 78 L N 0.434 121.567 121.223 -0.150 0.000 2.083 78 L HA -0.155 4.181 4.340 -0.007 0.000 0.209 78 L C 2.625 179.400 176.870 -0.157 0.000 1.083 78 L CA 1.131 55.901 54.840 -0.116 0.000 0.752 78 L CB -0.162 41.908 42.059 0.019 0.000 0.899 78 L HN -0.043 nan 8.230 nan 0.000 0.433 79 R N -0.866 119.552 120.500 -0.138 0.000 2.073 79 R HA -0.134 4.202 4.340 -0.007 0.000 0.234 79 R C 2.270 178.439 176.300 -0.219 0.000 1.134 79 R CA 1.901 57.920 56.100 -0.134 0.000 0.952 79 R CB -0.726 29.516 30.300 -0.097 0.000 0.850 79 R HN 0.324 nan 8.270 nan 0.000 0.433 80 T N 1.838 116.202 114.554 -0.317 0.000 2.720 80 T HA -0.121 4.225 4.350 -0.007 0.000 0.268 80 T C 1.891 176.162 174.700 -0.715 0.000 1.037 80 T CA 1.168 62.950 62.100 -0.529 0.000 1.144 80 T CB -0.179 68.311 68.868 -0.630 0.000 0.864 80 T HN 0.136 nan 8.240 nan 0.000 0.444 81 L N 0.372 121.209 121.223 -0.644 0.000 2.131 81 L HA -0.033 4.302 4.340 -0.007 0.000 0.210 81 L C 2.417 179.134 176.870 -0.255 0.000 1.092 81 L CA 0.926 55.398 54.840 -0.612 0.000 0.759 81 L CB -0.624 40.794 42.059 -1.069 0.000 0.903 81 L HN 0.263 nan 8.230 nan 0.000 0.435 82 L N -0.694 120.400 121.223 -0.215 0.000 2.079 82 L HA -0.212 4.124 4.340 -0.007 0.000 0.210 82 L C 2.846 179.701 176.870 -0.025 0.000 1.081 82 L CA 1.311 56.098 54.840 -0.089 0.000 0.752 82 L CB -0.519 41.487 42.059 -0.087 0.000 0.896 82 L HN 0.245 nan 8.230 nan 0.000 0.433 83 R N -1.189 119.267 120.500 -0.073 0.000 2.062 83 R HA -0.130 4.205 4.340 -0.007 0.000 0.229 83 R C 2.343 178.694 176.300 0.085 0.000 1.128 83 R CA 1.144 57.244 56.100 -0.001 0.000 0.960 83 R CB -0.493 29.798 30.300 -0.014 0.000 0.855 83 R HN 0.217 nan 8.270 nan 0.000 0.432 84 Y N -0.268 119.928 120.300 -0.173 0.000 2.256 84 Y HA -0.187 4.359 4.550 -0.008 0.000 0.288 84 Y C 1.386 177.047 175.900 -0.398 0.000 1.155 84 Y CA 0.682 58.593 58.100 -0.313 0.000 1.203 84 Y CB -0.457 37.738 38.460 -0.442 0.000 0.980 84 Y HN 0.100 nan 8.280 nan 0.000 0.530 85 Y N -0.370 120.006 120.300 0.126 0.000 2.555 85 Y HA 0.169 4.716 4.550 -0.004 0.000 0.259 85 Y C 0.316 176.258 175.900 0.070 0.000 1.179 85 Y CA -0.706 57.457 58.100 0.105 0.000 1.230 85 Y CB -0.835 37.716 38.460 0.152 0.000 1.146 85 Y HN 0.126 nan 8.280 nan 0.000 0.526 86 N N 0.792 119.578 118.700 0.142 0.000 2.725 86 N HA -0.241 4.495 4.740 -0.007 0.000 0.251 86 N C -0.726 174.844 175.510 0.100 0.000 1.031 86 N CA 0.338 53.445 53.050 0.095 0.000 0.720 86 N CB -0.962 37.572 38.487 0.079 0.000 0.930 86 N HN 0.496 nan 8.380 nan 0.000 0.543 87 Q N 0.153 120.013 119.800 0.099 0.000 2.235 87 Q HA 0.472 4.807 4.340 -0.007 0.000 0.256 87 Q C 0.255 176.296 176.000 0.068 0.000 0.951 87 Q CA -0.725 55.132 55.803 0.091 0.000 0.890 87 Q CB 1.614 30.395 28.738 0.071 0.000 1.279 87 Q HN 0.311 nan 8.270 nan 0.000 0.444 88 S N 1.069 116.819 115.700 0.084 0.000 2.569 88 S HA -0.075 4.391 4.470 -0.007 0.000 0.274 88 S C 0.436 175.089 174.600 0.088 0.000 1.353 88 S CA 0.158 58.403 58.200 0.076 0.000 1.023 88 S CB 0.538 63.785 63.200 0.077 0.000 0.876 88 S HN 0.674 nan 8.310 nan 0.000 0.540 89 E N 1.661 121.901 120.200 0.068 0.000 2.489 89 E HA 0.189 4.534 4.350 -0.007 0.000 0.193 89 E C 1.705 178.358 176.600 0.088 0.000 1.057 89 E CA 0.424 56.868 56.400 0.073 0.000 0.866 89 E CB -0.113 29.613 29.700 0.043 0.000 0.916 89 E HN 0.715 nan 8.360 nan 0.000 0.500 90 A N 0.978 123.850 122.820 0.086 0.000 2.016 90 A HA 0.127 4.443 4.320 -0.007 0.000 0.217 90 A C 1.435 179.052 177.584 0.055 0.000 1.162 90 A CA 0.873 52.946 52.037 0.060 0.000 0.662 90 A CB -0.107 18.919 19.000 0.044 0.000 0.812 90 A HN 0.251 nan 8.150 nan 0.000 0.450 91 G N -0.877 107.972 108.800 0.082 0.000 2.462 91 G HA2 0.426 4.381 3.960 -0.007 0.000 0.319 91 G HA3 0.426 4.381 3.960 -0.007 0.000 0.319 91 G C -0.136 174.709 174.900 -0.092 0.000 1.171 91 G CA 0.284 45.365 45.100 -0.031 0.000 0.920 91 G HN 0.250 nan 8.290 nan 0.000 0.499 92 S N -0.147 115.433 115.700 -0.201 0.000 2.545 92 S HA 0.414 4.880 4.470 -0.007 0.000 0.275 92 S C -0.319 174.012 174.600 -0.449 0.000 1.299 92 S CA -0.591 57.505 58.200 -0.174 0.000 1.048 92 S CB 0.037 63.173 63.200 -0.107 0.000 0.938 92 S HN 0.551 nan 8.310 nan 0.000 0.496 93 H N 1.936 121.006 119.070 -0.001 0.000 2.865 93 H HA 0.451 5.004 4.556 -0.005 0.000 0.372 93 H C -0.671 174.656 175.328 -0.002 0.000 1.173 93 H CA -0.665 55.356 56.048 -0.045 0.000 1.147 93 H CB 1.967 31.747 29.762 0.030 0.000 1.805 93 H HN 0.523 nan 8.280 nan 0.000 0.553 94 T N 2.380 116.966 114.554 0.055 0.000 2.841 94 T HA 0.341 4.687 4.350 -0.007 0.000 0.283 94 T C -0.733 174.072 174.700 0.174 0.000 1.000 94 T CA -0.650 61.500 62.100 0.082 0.000 0.977 94 T CB 1.395 70.268 68.868 0.008 0.000 0.979 94 T HN 0.185 nan 8.240 nan 0.000 0.446 95 L N 3.530 124.883 121.223 0.217 0.000 2.376 95 L HA 0.565 4.901 4.340 -0.007 0.000 0.275 95 L C -0.965 176.050 176.870 0.243 0.000 0.987 95 L CA -0.222 54.769 54.840 0.251 0.000 0.828 95 L CB 1.679 43.868 42.059 0.217 0.000 1.249 95 L HN 0.642 nan 8.230 nan 0.000 0.409 96 Q N 3.980 123.931 119.800 0.251 0.000 2.377 96 Q HA 0.528 4.864 4.340 -0.007 0.000 0.271 96 Q C -1.157 174.994 176.000 0.251 0.000 1.077 96 Q CA -0.634 55.316 55.803 0.245 0.000 0.820 96 Q CB 2.727 31.584 28.738 0.199 0.000 1.347 96 Q HN 0.696 nan 8.270 nan 0.000 0.444 97 N N 2.120 120.943 118.700 0.205 0.000 2.371 97 N HA 0.394 5.130 4.740 -0.007 0.000 0.291 97 N C -1.652 173.931 175.510 0.123 0.000 1.053 97 N CA -0.332 52.709 53.050 -0.015 0.000 0.870 97 N CB 1.352 39.762 38.487 -0.128 0.000 1.503 97 N HN 0.423 nan 8.380 nan 0.000 0.485 98 M N 4.453 124.033 119.600 -0.033 0.000 2.393 98 M HA 0.368 4.844 4.480 -0.007 0.000 0.316 98 M C -1.861 174.405 176.300 -0.056 0.000 1.087 98 M CA -0.471 54.762 55.300 -0.111 0.000 0.937 98 M CB 1.075 33.595 32.600 -0.135 0.000 1.668 98 M HN 0.676 nan 8.290 nan 0.000 0.438 99 Y N 1.916 122.185 120.300 -0.053 0.000 2.597 99 Y HA 0.915 5.460 4.550 -0.007 0.000 0.340 99 Y C -0.540 175.489 175.900 0.214 0.000 1.097 99 Y CA -0.370 57.795 58.100 0.108 0.000 1.037 99 Y CB 1.191 39.748 38.460 0.161 0.000 1.305 99 Y HN 0.930 nan 8.280 nan 0.000 0.463 100 G N -0.465 108.685 108.800 0.584 0.000 2.344 100 G HA2 0.457 4.412 3.960 -0.007 0.000 0.282 100 G HA3 0.457 4.412 3.960 -0.007 0.000 0.282 100 G C -1.639 173.557 174.900 0.494 0.000 1.281 100 G CA -0.406 45.003 45.100 0.514 0.000 0.877 100 G HN 1.708 nan 8.290 nan 0.000 0.494 101 c N -0.990 117.834 118.600 0.373 0.000 3.086 101 c HA 0.863 5.429 4.570 -0.007 0.000 0.311 101 c C -1.479 172.768 174.090 0.261 0.000 1.260 101 c CA -1.220 55.286 56.329 0.296 0.000 1.426 101 c CB 1.604 44.220 42.510 0.176 0.000 1.826 101 c HN 0.729 nan 8.230 nan 0.000 0.474 102 D N 1.284 121.822 120.400 0.230 0.000 2.256 102 D HA 0.674 5.309 4.640 -0.007 0.000 0.246 102 D C -0.132 176.233 176.300 0.108 0.000 1.042 102 D CA -0.052 54.056 54.000 0.179 0.000 0.841 102 D CB 2.095 43.010 40.800 0.191 0.000 1.223 102 D HN 0.993 nan 8.370 nan 0.000 0.470 103 V N -1.217 118.757 119.914 0.101 0.000 2.962 103 V HA 0.972 5.087 4.120 -0.007 0.000 0.313 103 V C 0.418 176.547 176.094 0.058 0.000 1.099 103 V CA -0.801 61.542 62.300 0.072 0.000 0.971 103 V CB 1.638 33.505 31.823 0.073 0.000 1.028 103 V HN 0.487 nan 8.190 nan 0.000 0.430 104 G N 1.471 110.292 108.800 0.034 0.000 2.537 104 G HA2 0.590 4.546 3.960 -0.007 0.000 0.297 104 G HA3 0.590 4.546 3.960 -0.007 0.000 0.297 104 G C -1.850 173.068 174.900 0.030 0.000 1.310 104 G CA -1.222 43.886 45.100 0.014 0.000 1.027 104 G HN 0.629 nan 8.290 nan 0.000 0.505 105 P HA -0.061 nan 4.420 nan 0.000 0.219 105 P C 1.075 178.392 177.300 0.030 0.000 1.146 105 P CA 1.427 64.543 63.100 0.025 0.000 0.808 105 P CB 0.151 31.851 31.700 0.001 0.000 0.779 106 D N -1.914 118.495 120.400 0.015 0.000 2.349 106 D HA 0.058 4.694 4.640 -0.007 0.000 0.224 106 D C 1.438 177.740 176.300 0.004 0.000 1.029 106 D CA 0.703 54.706 54.000 0.006 0.000 0.879 106 D CB -0.954 39.845 40.800 -0.002 0.000 0.906 106 D HN 0.222 nan 8.370 nan 0.000 0.528 107 G N 0.432 109.243 108.800 0.018 0.000 2.179 107 G HA2 -0.310 3.645 3.960 -0.007 0.000 0.260 107 G HA3 -0.310 3.645 3.960 -0.007 0.000 0.260 107 G C 0.260 175.161 174.900 0.002 0.000 0.977 107 G CA -0.033 45.072 45.100 0.009 0.000 0.641 107 G HN 0.440 nan 8.290 nan 0.000 0.533 108 R N -0.543 119.959 120.500 0.002 0.000 2.500 108 R HA 0.546 4.882 4.340 -0.007 0.000 0.275 108 R C 0.363 176.665 176.300 0.002 0.000 1.051 108 R CA -0.929 55.168 56.100 -0.004 0.000 1.088 108 R CB 1.146 31.441 30.300 -0.008 0.000 1.063 108 R HN 0.234 nan 8.270 nan 0.000 0.511 109 L N 2.941 124.161 121.223 -0.004 0.000 2.513 109 L HA -0.027 4.309 4.340 -0.007 0.000 0.272 109 L C 0.526 177.393 176.870 -0.006 0.000 1.187 109 L CA 0.829 55.668 54.840 -0.002 0.000 0.895 109 L CB 0.336 42.385 42.059 -0.016 0.000 1.147 109 L HN 0.661 nan 8.230 nan 0.000 0.483 110 L N 4.151 125.376 121.223 0.003 0.000 2.286 110 L HA 0.333 4.668 4.340 -0.007 0.000 0.203 110 L C 0.926 177.775 176.870 -0.035 0.000 1.068 110 L CA 0.076 54.913 54.840 -0.006 0.000 0.811 110 L CB -0.002 42.066 42.059 0.015 0.000 0.989 110 L HN 0.646 nan 8.230 nan 0.000 0.467 111 R N -0.762 119.708 120.500 -0.050 0.000 2.664 111 R HA 0.445 4.781 4.340 -0.007 0.000 0.260 111 R C -1.419 174.752 176.300 -0.215 0.000 1.062 111 R CA -0.270 55.727 56.100 -0.172 0.000 0.902 111 R CB 1.868 32.016 30.300 -0.253 0.000 1.258 111 R HN 0.047 nan 8.270 nan 0.000 0.465 112 G N 1.576 110.198 108.800 -0.297 0.000 2.489 112 G HA2 0.683 4.638 3.960 -0.007 0.000 0.327 112 G HA3 0.683 4.638 3.960 -0.007 0.000 0.327 112 G C -1.740 172.920 174.900 -0.400 0.000 1.189 112 G CA -0.331 44.661 45.100 -0.181 0.000 0.962 112 G HN 0.382 nan 8.290 nan 0.000 0.486 113 Y N -0.474 119.930 120.300 0.173 0.000 2.492 113 Y HA 0.562 5.108 4.550 -0.006 0.000 0.346 113 Y C -0.358 175.723 175.900 0.301 0.000 0.997 113 Y CA -1.000 57.213 58.100 0.189 0.000 1.025 113 Y CB 2.802 41.349 38.460 0.146 0.000 1.263 113 Y HN 0.618 nan 8.280 nan 0.000 0.454 114 H N 3.551 122.830 119.070 0.349 0.000 3.287 114 H HA 0.271 4.823 4.556 -0.006 0.000 0.330 114 H C -1.804 173.741 175.328 0.361 0.000 1.064 114 H CA -0.484 55.766 56.048 0.337 0.000 1.544 114 H CB 1.408 31.333 29.762 0.272 0.000 1.918 114 H HN 0.959 nan 8.280 nan 0.000 0.477 115 Q N 3.767 123.599 119.800 0.054 0.000 2.462 115 Q HA 0.461 4.797 4.340 -0.007 0.000 0.285 115 Q C -1.599 174.379 176.000 -0.037 0.000 1.035 115 Q CA -1.119 54.816 55.803 0.220 0.000 0.799 115 Q CB 2.833 31.734 28.738 0.271 0.000 1.452 115 Q HN 0.570 nan 8.270 nan 0.000 0.404 116 H N -0.675 118.579 119.070 0.308 0.000 2.821 116 H HA 0.865 5.417 4.556 -0.008 0.000 0.373 116 H C -1.381 174.130 175.328 0.306 0.000 1.165 116 H CA -0.386 55.836 56.048 0.289 0.000 1.154 116 H CB 2.414 32.379 29.762 0.338 0.000 1.765 116 H HN 0.872 nan 8.280 nan 0.000 0.549 117 A N 1.584 124.637 122.820 0.389 0.000 2.449 117 A HA 0.537 4.853 4.320 -0.007 0.000 0.302 117 A C -2.072 175.692 177.584 0.301 0.000 1.048 117 A CA -0.618 51.613 52.037 0.324 0.000 0.708 117 A CB 1.146 20.280 19.000 0.223 0.000 1.274 117 A HN 0.563 nan 8.150 nan 0.000 0.410 118 Y N 1.481 121.851 120.300 0.116 0.000 2.350 118 Y HA 0.436 4.984 4.550 -0.003 0.000 0.338 118 Y C -0.150 175.756 175.900 0.011 0.000 0.961 118 Y CA -1.022 57.084 58.100 0.010 0.000 1.100 118 Y CB 1.131 39.537 38.460 -0.090 0.000 1.179 118 Y HN 0.885 nan 8.280 nan 0.000 0.454 119 D N 4.550 124.684 120.400 -0.443 0.000 2.701 119 D HA -0.191 4.445 4.640 -0.007 0.000 0.235 119 D C 1.180 177.388 176.300 -0.153 0.000 1.155 119 D CA 1.952 55.728 54.000 -0.373 0.000 0.649 119 D CB -1.122 39.340 40.800 -0.563 0.000 1.050 119 D HN 1.245 nan 8.370 nan 0.000 0.425 120 G N -0.831 107.939 108.800 -0.050 0.000 2.179 120 G HA2 -0.359 3.597 3.960 -0.007 0.000 0.260 120 G HA3 -0.359 3.597 3.960 -0.007 0.000 0.260 120 G C 0.231 175.149 174.900 0.031 0.000 0.977 120 G CA 0.766 45.865 45.100 -0.002 0.000 0.641 120 G HN 0.511 nan 8.290 nan 0.000 0.533 121 K N 0.777 121.208 120.400 0.053 0.000 2.316 121 K HA 0.427 4.742 4.320 -0.007 0.000 0.251 121 K C -0.549 176.157 176.600 0.176 0.000 0.934 121 K CA -1.052 55.290 56.287 0.092 0.000 0.802 121 K CB 1.520 34.062 32.500 0.069 0.000 1.171 121 K HN 0.094 nan 8.250 nan 0.000 0.426 122 D N 1.631 122.134 120.400 0.173 0.000 2.583 122 D HA -0.125 4.511 4.640 -0.007 0.000 0.232 122 D C -0.162 176.314 176.300 0.292 0.000 1.128 122 D CA 1.052 55.184 54.000 0.220 0.000 0.859 122 D CB 0.526 41.427 40.800 0.168 0.000 1.169 122 D HN 0.515 nan 8.370 nan 0.000 0.481 123 Y N 3.108 123.529 120.300 0.202 0.000 2.687 123 Y HA 0.352 4.897 4.550 -0.008 0.000 0.246 123 Y C 0.249 176.241 175.900 0.154 0.000 1.061 123 Y CA 0.126 58.343 58.100 0.194 0.000 1.400 123 Y CB 0.612 39.197 38.460 0.209 0.000 1.325 123 Y HN 0.391 nan 8.280 nan 0.000 0.498 124 I N 0.947 121.642 120.570 0.207 0.000 2.686 124 I HA 0.667 4.833 4.170 -0.007 0.000 0.295 124 I C -1.744 174.646 176.117 0.455 0.000 1.114 124 I CA -1.034 60.365 61.300 0.165 0.000 1.038 124 I CB 1.981 39.922 38.000 -0.098 0.000 1.238 124 I HN 0.237 nan 8.210 nan 0.000 0.420 125 A N 6.597 129.712 122.820 0.492 0.000 2.422 125 A HA 0.617 4.932 4.320 -0.007 0.000 0.302 125 A C -1.503 176.423 177.584 0.569 0.000 1.041 125 A CA -0.547 51.804 52.037 0.523 0.000 0.708 125 A CB 1.573 20.775 19.000 0.336 0.000 1.257 125 A HN 0.643 nan 8.150 nan 0.000 0.414 126 L N 2.510 123.997 121.223 0.439 0.000 2.462 126 L HA 0.201 4.536 4.340 -0.007 0.000 0.272 126 L C 0.168 177.007 176.870 -0.052 0.000 1.166 126 L CA 0.145 54.907 54.840 -0.130 0.000 0.880 126 L CB -0.163 41.773 42.059 -0.204 0.000 1.142 126 L HN 0.713 nan 8.230 nan 0.000 0.473 127 N N 3.231 121.847 118.700 -0.141 0.000 2.354 127 N HA -0.036 4.699 4.740 -0.007 0.000 0.246 127 N C 0.796 176.244 175.510 -0.104 0.000 1.285 127 N CA -0.054 52.954 53.050 -0.070 0.000 0.925 127 N CB 0.399 38.848 38.487 -0.064 0.000 1.174 127 N HN 0.713 nan 8.380 nan 0.000 0.478 128 E N 0.229 120.382 120.200 -0.079 0.000 2.209 128 E HA -0.226 4.119 4.350 -0.007 0.000 0.196 128 E C 0.337 176.869 176.600 -0.113 0.000 0.993 128 E CA 1.216 57.548 56.400 -0.112 0.000 0.819 128 E CB 0.039 29.688 29.700 -0.086 0.000 0.745 128 E HN 0.566 nan 8.360 nan 0.000 0.477 129 D N 0.402 120.741 120.400 -0.100 0.000 2.351 129 D HA -0.208 4.428 4.640 -0.007 0.000 0.216 129 D C 1.074 177.301 176.300 -0.121 0.000 0.968 129 D CA 0.619 54.560 54.000 -0.098 0.000 0.899 129 D CB -0.478 40.273 40.800 -0.083 0.000 0.907 129 D HN 0.408 nan 8.370 nan 0.000 0.514 130 L N -0.454 120.673 121.223 -0.160 0.000 4.001 130 L HA -0.273 4.063 4.340 -0.007 0.000 0.413 130 L C 0.812 177.552 176.870 -0.217 0.000 1.185 130 L CA 0.674 55.402 54.840 -0.187 0.000 0.963 130 L CB -2.655 39.331 42.059 -0.122 0.000 1.976 130 L HN 0.416 nan 8.230 nan 0.000 0.939 131 S N -3.481 112.074 115.700 -0.243 0.000 2.648 131 S HA 0.273 4.739 4.470 -0.007 0.000 0.270 131 S C 0.391 174.839 174.600 -0.254 0.000 1.080 131 S CA 0.316 58.392 58.200 -0.206 0.000 1.159 131 S CB 1.004 64.138 63.200 -0.110 0.000 1.091 131 S HN 0.527 nan 8.310 nan 0.000 0.605 132 S N -0.538 114.962 115.700 -0.334 0.000 2.661 132 S HA 0.821 5.287 4.470 -0.007 0.000 0.285 132 S C -1.746 172.617 174.600 -0.394 0.000 1.138 132 S CA -0.940 57.104 58.200 -0.260 0.000 0.855 132 S CB 0.713 63.872 63.200 -0.069 0.000 1.136 132 S HN 0.457 nan 8.310 nan 0.000 0.484 133 W N 0.166 121.511 121.300 0.074 0.000 2.689 133 W HA 0.614 5.269 4.660 -0.008 0.000 0.340 133 W C -0.491 176.064 176.519 0.060 0.000 1.060 133 W CA -0.554 56.847 57.345 0.094 0.000 1.218 133 W CB 2.319 31.841 29.460 0.105 0.000 1.410 133 W HN 0.591 nan 8.180 nan 0.000 0.528 134 T N 2.506 117.259 114.554 0.332 0.000 2.772 134 T HA 0.602 4.948 4.350 -0.007 0.000 0.288 134 T C -0.361 174.438 174.700 0.164 0.000 0.994 134 T CA -0.436 61.782 62.100 0.196 0.000 0.951 134 T CB 0.676 69.636 68.868 0.153 0.000 0.933 134 T HN 0.465 nan 8.240 nan 0.000 0.447 135 A N 2.246 125.104 122.820 0.062 0.000 2.274 135 A HA 0.741 5.056 4.320 -0.007 0.000 0.309 135 A C 1.339 178.892 177.584 -0.052 0.000 1.226 135 A CA -0.565 51.429 52.037 -0.073 0.000 0.853 135 A CB 0.518 19.426 19.000 -0.153 0.000 1.146 135 A HN 0.949 nan 8.150 nan 0.000 0.518 136 A N 2.180 124.962 122.820 -0.064 0.000 2.066 136 A HA 0.303 4.619 4.320 -0.007 0.000 0.218 136 A C 0.643 178.238 177.584 0.017 0.000 1.157 136 A CA 1.750 53.796 52.037 0.014 0.000 0.670 136 A CB -0.391 18.653 19.000 0.074 0.000 0.804 136 A HN 0.984 nan 8.150 nan 0.000 0.453 137 D N -5.119 115.265 120.400 -0.027 0.000 2.779 137 D HA 0.212 4.847 4.640 -0.007 0.000 0.331 137 D C 0.522 176.773 176.300 -0.081 0.000 1.331 137 D CA 0.254 54.253 54.000 -0.001 0.000 0.866 137 D CB -0.191 40.674 40.800 0.107 0.000 1.409 137 D HN -0.037 nan 8.370 nan 0.000 0.486 138 T N -3.146 111.361 114.554 -0.077 0.000 2.995 138 T HA 0.106 4.451 4.350 -0.007 0.000 0.269 138 T C 1.805 176.352 174.700 -0.255 0.000 1.091 138 T CA 1.184 63.197 62.100 -0.147 0.000 1.128 138 T CB -0.517 68.281 68.868 -0.118 0.000 0.891 138 T HN 0.579 nan 8.240 nan 0.000 0.492 139 A N 2.085 124.730 122.820 -0.292 0.000 1.855 139 A HA 0.381 4.697 4.320 -0.007 0.000 0.215 139 A C 2.845 180.196 177.584 -0.388 0.000 1.191 139 A CA 1.649 53.416 52.037 -0.451 0.000 0.613 139 A CB -1.465 17.128 19.000 -0.677 0.000 0.829 139 A HN 0.713 nan 8.150 nan 0.000 0.442 140 A N -0.679 121.889 122.820 -0.420 0.000 2.019 140 A HA -0.217 4.098 4.320 -0.007 0.000 0.219 140 A C 2.046 179.317 177.584 -0.521 0.000 1.164 140 A CA 1.661 53.209 52.037 -0.815 0.000 0.644 140 A CB -0.601 17.745 19.000 -1.090 0.000 0.805 140 A HN 0.684 nan 8.150 nan 0.000 0.449 141 Q N -0.594 118.988 119.800 -0.363 0.000 2.226 141 Q HA -0.147 4.189 4.340 -0.007 0.000 0.204 141 Q C 1.816 177.630 176.000 -0.310 0.000 0.975 141 Q CA 1.138 56.773 55.803 -0.280 0.000 0.866 141 Q CB -0.287 28.332 28.738 -0.198 0.000 0.915 141 Q HN 0.627 nan 8.270 nan 0.000 0.440 142 I N 0.322 120.657 120.570 -0.393 0.000 2.179 142 I HA -0.212 3.954 4.170 -0.007 0.000 0.242 142 I C 2.130 178.043 176.117 -0.340 0.000 1.088 142 I CA 1.508 62.564 61.300 -0.407 0.000 1.357 142 I CB -1.548 36.020 38.000 -0.721 0.000 1.051 142 I HN 0.168 nan 8.210 nan 0.000 0.409 143 T N 0.534 114.861 114.554 -0.378 0.000 2.746 143 T HA -0.241 4.104 4.350 -0.007 0.000 0.267 143 T C 1.868 176.150 174.700 -0.695 0.000 1.039 143 T CA 1.539 63.299 62.100 -0.566 0.000 1.142 143 T CB -0.238 68.220 68.868 -0.684 0.000 0.866 143 T HN 0.393 nan 8.240 nan 0.000 0.444 144 Q N 0.859 120.319 119.800 -0.567 0.000 2.077 144 Q HA -0.195 4.141 4.340 -0.007 0.000 0.206 144 Q C 2.414 178.269 176.000 -0.242 0.000 0.989 144 Q CA 1.555 57.082 55.803 -0.461 0.000 0.853 144 Q CB -0.051 28.528 28.738 -0.265 0.000 0.907 144 Q HN 0.457 nan 8.270 nan 0.000 0.418 145 R N 0.076 120.466 120.500 -0.184 0.000 2.081 145 R HA -0.113 4.222 4.340 -0.007 0.000 0.235 145 R C 2.425 178.699 176.300 -0.043 0.000 1.131 145 R CA 1.800 57.848 56.100 -0.088 0.000 0.960 145 R CB -0.098 30.143 30.300 -0.098 0.000 0.856 145 R HN 0.222 nan 8.270 nan 0.000 0.436 146 K N -0.615 119.746 120.400 -0.066 0.000 2.057 146 K HA -0.160 4.155 4.320 -0.007 0.000 0.207 146 K C 1.777 178.495 176.600 0.196 0.000 1.049 146 K CA 1.262 57.577 56.287 0.046 0.000 0.931 146 K CB -0.088 32.441 32.500 0.049 0.000 0.714 146 K HN 0.212 nan 8.250 nan 0.000 0.440 147 W N 1.884 123.073 121.300 -0.186 0.000 2.436 147 W HA -0.014 4.642 4.660 -0.007 0.000 0.284 147 W C 1.749 178.246 176.519 -0.037 0.000 1.225 147 W CA 0.394 57.622 57.345 -0.194 0.000 1.271 147 W CB -0.496 28.657 29.460 -0.513 0.000 1.114 147 W HN 0.189 nan 8.180 nan 0.000 0.559 148 E N -0.006 120.309 120.200 0.192 0.000 2.047 148 E HA -0.132 4.214 4.350 -0.007 0.000 0.191 148 E C 2.357 179.036 176.600 0.132 0.000 0.987 148 E CA 1.411 57.936 56.400 0.209 0.000 0.799 148 E CB -0.465 29.335 29.700 0.168 0.000 0.752 148 E HN 0.092 nan 8.360 nan 0.000 0.449 149 A N 1.338 124.213 122.820 0.092 0.000 1.948 149 A HA -0.152 4.163 4.320 -0.007 0.000 0.220 149 A C 2.236 179.854 177.584 0.056 0.000 1.177 149 A CA 1.823 53.897 52.037 0.061 0.000 0.636 149 A CB -0.471 18.555 19.000 0.043 0.000 0.815 149 A HN 0.280 nan 8.150 nan 0.000 0.449 150 A N -1.820 121.040 122.820 0.066 0.000 2.307 150 A HA 0.349 4.664 4.320 -0.007 0.000 0.218 150 A C 0.957 178.552 177.584 0.018 0.000 1.228 150 A CA 0.200 52.254 52.037 0.028 0.000 0.857 150 A CB -0.265 18.738 19.000 0.006 0.000 0.897 150 A HN 0.446 nan 8.150 nan 0.000 0.495 151 R N -1.187 119.349 120.500 0.060 0.000 3.333 151 R HA -0.163 4.173 4.340 -0.007 0.000 0.256 151 R C 0.690 177.012 176.300 0.037 0.000 1.010 151 R CA 0.497 56.635 56.100 0.063 0.000 0.680 151 R CB -2.415 27.903 30.300 0.029 0.000 1.102 151 R HN 0.351 nan 8.270 nan 0.000 0.440 152 V N -0.173 119.776 119.914 0.059 0.000 2.343 152 V HA -0.307 3.809 4.120 -0.007 0.000 0.247 152 V C 2.657 178.785 176.094 0.056 0.000 1.051 152 V CA 2.360 64.638 62.300 -0.036 0.000 1.036 152 V CB -0.490 31.181 31.823 -0.253 0.000 0.654 152 V HN 0.703 nan 8.190 nan 0.000 0.451 153 A N -0.059 122.889 122.820 0.213 0.000 1.940 153 A HA -0.281 4.035 4.320 -0.007 0.000 0.219 153 A C 2.107 179.652 177.584 -0.064 0.000 1.176 153 A CA 2.162 54.190 52.037 -0.016 0.000 0.631 153 A CB -0.515 18.380 19.000 -0.175 0.000 0.814 153 A HN 0.582 nan 8.150 nan 0.000 0.446 154 E N -0.628 119.557 120.200 -0.024 0.000 2.110 154 E HA -0.209 4.137 4.350 -0.007 0.000 0.193 154 E C 2.182 178.759 176.600 -0.038 0.000 0.988 154 E CA 1.399 57.780 56.400 -0.032 0.000 0.804 154 E CB -0.219 29.473 29.700 -0.015 0.000 0.745 154 E HN 0.801 nan 8.360 nan 0.000 0.458 155 Q N 0.277 120.046 119.800 -0.051 0.000 2.079 155 Q HA -0.139 4.197 4.340 -0.007 0.000 0.200 155 Q C 2.103 178.066 176.000 -0.061 0.000 0.974 155 Q CA 1.031 56.795 55.803 -0.065 0.000 0.840 155 Q CB -0.017 28.657 28.738 -0.108 0.000 0.898 155 Q HN 0.316 nan 8.270 nan 0.000 0.430 156 L N 0.229 121.393 121.223 -0.098 0.000 2.046 156 L HA -0.176 4.160 4.340 -0.007 0.000 0.208 156 L C 2.855 179.732 176.870 0.011 0.000 1.077 156 L CA 1.411 56.204 54.840 -0.080 0.000 0.747 156 L CB -0.637 41.314 42.059 -0.180 0.000 0.896 156 L HN 0.267 nan 8.230 nan 0.000 0.432 157 R N 0.655 121.136 120.500 -0.033 0.000 2.096 157 R HA -0.243 4.092 4.340 -0.007 0.000 0.240 157 R C 2.324 178.627 176.300 0.005 0.000 1.139 157 R CA 1.807 57.893 56.100 -0.024 0.000 0.952 157 R CB -0.305 29.964 30.300 -0.052 0.000 0.854 157 R HN 0.358 nan 8.270 nan 0.000 0.436 158 A N 0.063 122.891 122.820 0.012 0.000 1.908 158 A HA -0.239 4.077 4.320 -0.007 0.000 0.218 158 A C 2.049 179.662 177.584 0.049 0.000 1.181 158 A CA 1.520 53.569 52.037 0.021 0.000 0.627 158 A CB -0.959 18.053 19.000 0.020 0.000 0.818 158 A HN 0.670 nan 8.150 nan 0.000 0.445 159 Y N 0.512 120.795 120.300 -0.027 0.000 2.145 159 Y HA -0.155 4.390 4.550 -0.007 0.000 0.286 159 Y C 1.944 177.872 175.900 0.046 0.000 1.145 159 Y CA 1.959 60.057 58.100 -0.002 0.000 1.148 159 Y CB -0.364 38.065 38.460 -0.053 0.000 0.981 159 Y HN 0.201 nan 8.280 nan 0.000 0.507 160 L N 0.044 121.253 121.223 -0.024 0.000 2.093 160 L HA -0.179 4.157 4.340 -0.007 0.000 0.208 160 L C 2.248 179.055 176.870 -0.105 0.000 1.085 160 L CA 1.717 56.516 54.840 -0.069 0.000 0.755 160 L CB -0.500 41.619 42.059 0.101 0.000 0.904 160 L HN 0.284 nan 8.230 nan 0.000 0.435 161 E N -0.420 119.738 120.200 -0.069 0.000 2.285 161 E HA -0.036 4.310 4.350 -0.007 0.000 0.194 161 E C 1.695 178.257 176.600 -0.064 0.000 0.997 161 E CA 0.602 56.969 56.400 -0.056 0.000 0.845 161 E CB 0.147 29.826 29.700 -0.036 0.000 0.782 161 E HN 0.549 nan 8.360 nan 0.000 0.491 162 G N 1.006 109.753 108.800 -0.087 0.000 2.601 162 G HA2 -0.070 3.886 3.960 -0.007 0.000 0.214 162 G HA3 -0.070 3.886 3.960 -0.007 0.000 0.214 162 G C 1.036 175.901 174.900 -0.059 0.000 2.067 162 G CA -0.202 44.867 45.100 -0.052 0.000 0.774 162 G HN -0.004 nan 8.290 nan 0.000 0.729 163 E N -0.541 119.627 120.200 -0.052 0.000 2.130 163 E HA -0.186 4.160 4.350 -0.007 0.000 0.196 163 E C 2.441 179.041 176.600 0.000 0.000 0.998 163 E CA 1.110 57.573 56.400 0.106 0.000 0.806 163 E CB -0.246 29.541 29.700 0.145 0.000 0.738 163 E HN 0.325 nan 8.360 nan 0.000 0.459 164 c N 0.270 118.597 118.600 -0.455 0.000 2.432 164 c HA -0.120 4.446 4.570 -0.007 0.000 0.277 164 c C 2.715 176.797 174.090 -0.013 0.000 1.249 164 c CA 0.740 56.906 56.329 -0.272 0.000 1.725 164 c CB -0.759 41.499 42.510 -0.420 0.000 2.028 164 c HN 0.209 nan 8.230 nan 0.000 0.477 165 V N 0.972 120.856 119.914 -0.051 0.000 2.358 165 V HA -0.121 3.994 4.120 -0.007 0.000 0.246 165 V C 2.663 178.736 176.094 -0.035 0.000 1.047 165 V CA 2.085 64.373 62.300 -0.020 0.000 1.035 165 V CB -0.676 31.128 31.823 -0.032 0.000 0.658 165 V HN 0.518 nan 8.190 nan 0.000 0.452 166 E N -1.053 119.127 120.200 -0.034 0.000 2.072 166 E HA -0.199 4.147 4.350 -0.007 0.000 0.191 166 E C 1.964 178.422 176.600 -0.238 0.000 0.985 166 E CA 1.285 57.613 56.400 -0.120 0.000 0.801 166 E CB -0.280 29.352 29.700 -0.113 0.000 0.750 166 E HN 0.772 nan 8.360 nan 0.000 0.452 167 W N 0.701 121.866 121.300 -0.224 0.000 2.476 167 W HA -0.027 4.629 4.660 -0.007 0.000 0.281 167 W C 2.154 178.241 176.519 -0.720 0.000 1.230 167 W CA 0.195 57.264 57.345 -0.459 0.000 1.287 167 W CB -0.564 28.708 29.460 -0.314 0.000 1.108 167 W HN 0.095 nan 8.180 nan 0.000 0.567 168 L N 1.118 122.259 121.223 -0.138 0.000 2.042 168 L HA -0.142 4.194 4.340 -0.007 0.000 0.210 168 L C 2.340 179.105 176.870 -0.175 0.000 1.076 168 L CA 1.894 56.684 54.840 -0.083 0.000 0.749 168 L CB -0.778 41.313 42.059 0.054 0.000 0.893 168 L HN -0.086 nan 8.230 nan 0.000 0.432 169 R N -0.518 119.873 120.500 -0.182 0.000 2.091 169 R HA -0.199 4.137 4.340 -0.007 0.000 0.238 169 R C 2.450 178.607 176.300 -0.237 0.000 1.136 169 R CA 1.765 57.752 56.100 -0.189 0.000 0.959 169 R CB -0.499 29.702 30.300 -0.165 0.000 0.856 169 R HN 0.462 nan 8.270 nan 0.000 0.437 170 R N 0.155 120.459 120.500 -0.326 0.000 2.073 170 R HA -0.180 4.156 4.340 -0.007 0.000 0.234 170 R C 2.002 178.200 176.300 -0.170 0.000 1.134 170 R CA 1.643 57.554 56.100 -0.315 0.000 0.952 170 R CB -0.298 29.695 30.300 -0.511 0.000 0.850 170 R HN 0.171 nan 8.270 nan 0.000 0.433 171 Y N 1.128 121.322 120.300 -0.176 0.000 2.165 171 Y HA -0.178 4.368 4.550 -0.007 0.000 0.286 171 Y C 2.274 177.813 175.900 -0.602 0.000 1.155 171 Y CA 0.863 58.743 58.100 -0.367 0.000 1.164 171 Y CB -0.848 37.357 38.460 -0.424 0.000 0.978 171 Y HN 0.052 nan 8.280 nan 0.000 0.513 172 L N -0.333 120.692 121.223 -0.330 0.000 2.079 172 L HA -0.233 4.103 4.340 -0.007 0.000 0.210 172 L C 2.527 179.211 176.870 -0.310 0.000 1.081 172 L CA 1.850 56.448 54.840 -0.402 0.000 0.752 172 L CB -0.418 41.400 42.059 -0.402 0.000 0.896 172 L HN 0.156 nan 8.230 nan 0.000 0.433 173 E N 0.491 120.557 120.200 -0.223 0.000 2.028 173 E HA -0.171 4.174 4.350 -0.007 0.000 0.190 173 E C 1.920 178.441 176.600 -0.131 0.000 0.984 173 E CA 1.343 57.650 56.400 -0.155 0.000 0.800 173 E CB -0.100 29.525 29.700 -0.126 0.000 0.758 173 E HN 0.291 nan 8.360 nan 0.000 0.448 174 N N -0.043 118.593 118.700 -0.106 0.000 2.149 174 N HA -0.087 4.649 4.740 -0.007 0.000 0.188 174 N C 1.310 176.795 175.510 -0.042 0.000 1.019 174 N CA 1.485 54.525 53.050 -0.017 0.000 0.857 174 N CB -0.501 38.053 38.487 0.111 0.000 0.997 174 N HN 0.291 nan 8.380 nan 0.000 0.426 175 G N 0.813 109.428 108.800 -0.309 0.000 3.523 175 G HA2 0.003 3.959 3.960 -0.007 0.000 0.270 175 G HA3 0.003 3.959 3.960 -0.007 0.000 0.270 175 G C 1.186 175.892 174.900 -0.322 0.000 1.134 175 G CA -0.256 44.544 45.100 -0.500 0.000 0.825 175 G HN 0.388 nan 8.290 nan 0.000 0.534 176 K N 0.581 120.865 120.400 -0.195 0.000 2.152 176 K HA -0.135 4.181 4.320 -0.007 0.000 0.206 176 K C 1.750 178.310 176.600 -0.067 0.000 1.048 176 K CA 1.403 57.610 56.287 -0.133 0.000 0.933 176 K CB -0.166 32.279 32.500 -0.092 0.000 0.721 176 K HN 0.387 nan 8.250 nan 0.000 0.447 177 E N 1.370 121.548 120.200 -0.036 0.000 2.097 177 E HA -0.225 4.121 4.350 -0.007 0.000 0.196 177 E C 1.459 178.057 176.600 -0.003 0.000 1.000 177 E CA 2.276 58.675 56.400 -0.002 0.000 0.804 177 E CB 0.020 29.733 29.700 0.022 0.000 0.740 177 E HN 0.649 nan 8.360 nan 0.000 0.454 178 T N -1.841 112.700 114.554 -0.021 0.000 3.085 178 T HA 0.129 4.474 4.350 -0.007 0.000 0.241 178 T C 2.087 176.747 174.700 -0.067 0.000 0.988 178 T CA 0.049 62.123 62.100 -0.044 0.000 1.117 178 T CB -0.482 68.382 68.868 -0.006 0.000 0.978 178 T HN 0.091 nan 8.240 nan 0.000 0.454 179 L N 0.843 122.006 121.223 -0.099 0.000 2.191 179 L HA 0.051 4.386 4.340 -0.007 0.000 0.212 179 L C 2.329 179.238 176.870 0.065 0.000 1.103 179 L CA 1.242 56.049 54.840 -0.056 0.000 0.769 179 L CB -0.553 41.330 42.059 -0.293 0.000 0.908 179 L HN 0.351 nan 8.230 nan 0.000 0.438 180 Q N -0.322 119.490 119.800 0.020 0.000 2.189 180 Q HA 0.154 4.490 4.340 -0.007 0.000 0.221 180 Q C 0.170 176.238 176.000 0.113 0.000 0.848 180 Q CA -0.110 55.745 55.803 0.086 0.000 1.007 180 Q CB 0.704 29.449 28.738 0.011 0.000 1.116 180 Q HN 0.243 nan 8.270 nan 0.000 0.481 181 R N 0.913 121.492 120.500 0.130 0.000 2.393 181 R HA 0.570 4.906 4.340 -0.007 0.000 0.315 181 R C -1.328 175.123 176.300 0.251 0.000 0.952 181 R CA -0.221 55.964 56.100 0.141 0.000 0.842 181 R CB 1.170 31.521 30.300 0.087 0.000 1.163 181 R HN 0.046 nan 8.270 nan 0.000 0.450 182 A N 4.198 127.168 122.820 0.250 0.000 2.274 182 A HA 0.290 4.606 4.320 -0.007 0.000 0.309 182 A C -0.943 176.829 177.584 0.313 0.000 1.226 182 A CA -0.686 51.555 52.037 0.340 0.000 0.853 182 A CB 0.671 19.824 19.000 0.255 0.000 1.146 182 A HN 0.722 nan 8.150 nan 0.000 0.518 183 D N 4.832 125.460 120.400 0.381 0.000 2.317 183 D HA 0.380 5.016 4.640 -0.007 0.000 0.234 183 D C -2.377 174.067 176.300 0.240 0.000 1.112 183 D CA -1.026 53.138 54.000 0.273 0.000 0.840 183 D CB 1.503 42.453 40.800 0.250 0.000 1.078 183 D HN 0.315 nan 8.370 nan 0.000 0.486 184 P HA 0.218 nan 4.420 nan 0.000 0.274 184 P C -2.646 174.668 177.300 0.022 0.000 1.237 184 P CA -1.468 61.678 63.100 0.077 0.000 0.793 184 P CB 0.067 31.835 31.700 0.113 0.000 0.977 185 P HA 0.181 nan 4.420 nan 0.000 0.275 185 P C -0.643 176.722 177.300 0.109 0.000 1.227 185 P CA -0.046 63.097 63.100 0.072 0.000 0.781 185 P CB 0.563 32.202 31.700 -0.102 0.000 0.906 186 K N 1.722 122.223 120.400 0.168 0.000 2.285 186 K HA 0.381 4.697 4.320 -0.007 0.000 0.286 186 K C 0.485 177.218 176.600 0.222 0.000 1.072 186 K CA -0.308 56.072 56.287 0.156 0.000 0.913 186 K CB 0.393 32.973 32.500 0.134 0.000 1.067 186 K HN 0.473 nan 8.250 nan 0.000 0.479 187 T N 0.448 115.119 114.554 0.197 0.000 2.856 187 T HA 0.483 4.829 4.350 -0.007 0.000 0.283 187 T C -0.564 174.323 174.700 0.312 0.000 1.008 187 T CA -0.950 61.290 62.100 0.232 0.000 0.997 187 T CB 1.278 70.217 68.868 0.118 0.000 0.992 187 T HN 0.782 nan 8.240 nan 0.000 0.454 188 H N -0.517 118.672 119.070 0.198 0.000 3.014 188 H HA 0.642 5.194 4.556 -0.007 0.000 0.337 188 H C -2.097 173.428 175.328 0.328 0.000 1.320 188 H CA -1.016 55.148 56.048 0.193 0.000 1.128 188 H CB 1.047 30.878 29.762 0.114 0.000 1.862 188 H HN 0.554 nan 8.280 nan 0.000 0.536 189 V N 2.003 122.115 119.914 0.330 0.000 2.495 189 V HA 0.461 4.577 4.120 -0.007 0.000 0.298 189 V C 0.318 176.669 176.094 0.427 0.000 1.031 189 V CA -0.224 62.299 62.300 0.371 0.000 0.871 189 V CB 1.523 33.606 31.823 0.433 0.000 0.988 189 V HN 1.043 nan 8.190 nan 0.000 0.432 190 T N 0.435 115.197 114.554 0.346 0.000 2.932 190 T HA 0.579 4.924 4.350 -0.007 0.000 0.289 190 T C -0.841 173.725 174.700 -0.224 0.000 1.039 190 T CA -0.660 61.531 62.100 0.152 0.000 1.024 190 T CB 1.990 71.004 68.868 0.243 0.000 1.090 190 T HN 0.741 nan 8.240 nan 0.000 0.496 191 H N 1.098 119.740 119.070 -0.714 0.000 2.689 191 H HA 0.306 4.859 4.556 -0.006 0.000 0.346 191 H C -1.274 173.545 175.328 -0.849 0.000 1.037 191 H CA -0.569 54.943 56.048 -0.895 0.000 1.234 191 H CB 1.123 30.044 29.762 -1.401 0.000 1.572 191 H HN 0.782 nan 8.280 nan 0.000 0.524 192 H N 5.640 124.408 119.070 -0.504 0.000 2.953 192 H HA 0.224 4.777 4.556 -0.005 0.000 0.290 192 H C -2.633 172.458 175.328 -0.395 0.000 1.113 192 H CA -1.755 54.107 56.048 -0.310 0.000 1.454 192 H CB 1.509 31.129 29.762 -0.236 0.000 1.525 192 H HN 0.428 nan 8.280 nan 0.000 0.505 193 P HA 0.040 nan 4.420 nan 0.000 0.265 193 P C 0.686 177.906 177.300 -0.134 0.000 1.193 193 P CA 0.342 63.328 63.100 -0.190 0.000 0.765 193 P CB 1.201 32.861 31.700 -0.067 0.000 0.823 194 I N 0.445 120.928 120.570 -0.145 0.000 3.445 194 I HA 0.031 4.197 4.170 -0.007 0.000 0.288 194 I C 1.005 177.067 176.117 -0.092 0.000 1.198 194 I CA 0.721 61.957 61.300 -0.107 0.000 1.417 194 I CB 0.286 38.220 38.000 -0.110 0.000 1.205 194 I HN 0.434 nan 8.210 nan 0.000 0.448 195 S N -1.572 114.055 115.700 -0.121 0.000 2.727 195 S HA 0.245 4.711 4.470 -0.007 0.000 0.278 195 S C -0.261 174.178 174.600 -0.269 0.000 1.186 195 S CA -0.677 57.417 58.200 -0.177 0.000 0.836 195 S CB 1.075 64.186 63.200 -0.148 0.000 1.186 195 S HN -0.079 nan 8.310 nan 0.000 0.499 196 D N 0.498 120.611 120.400 -0.477 0.000 2.265 196 D HA -0.018 4.617 4.640 -0.007 0.000 0.208 196 D C 1.218 177.307 176.300 -0.351 0.000 0.977 196 D CA 1.460 55.200 54.000 -0.433 0.000 0.871 196 D CB -0.219 40.271 40.800 -0.516 0.000 0.925 196 D HN 0.618 nan 8.370 nan 0.000 0.485 197 H N -0.631 118.425 119.070 -0.022 0.000 2.750 197 H HA 0.263 4.814 4.556 -0.008 0.000 0.263 197 H C 0.512 175.816 175.328 -0.040 0.000 0.964 197 H CA 0.290 56.325 56.048 -0.022 0.000 1.205 197 H CB 0.878 30.627 29.762 -0.021 0.000 1.454 197 H HN 0.332 nan 8.280 nan 0.000 0.503 198 E N 0.229 120.425 120.200 -0.006 0.000 2.416 198 E HA 0.716 5.061 4.350 -0.007 0.000 0.280 198 E C -1.619 174.882 176.600 -0.164 0.000 1.055 198 E CA -1.283 55.074 56.400 -0.072 0.000 0.825 198 E CB 2.141 31.808 29.700 -0.054 0.000 1.312 198 E HN 0.054 nan 8.360 nan 0.000 0.452 199 A N 0.839 123.497 122.820 -0.268 0.000 2.572 199 A HA 0.664 4.980 4.320 -0.007 0.000 0.295 199 A C -0.853 176.446 177.584 -0.475 0.000 1.072 199 A CA -0.731 51.044 52.037 -0.437 0.000 0.691 199 A CB 2.050 20.581 19.000 -0.782 0.000 1.291 199 A HN 0.464 nan 8.150 nan 0.000 0.404 200 T N 1.938 116.231 114.554 -0.435 0.000 2.817 200 T HA 0.515 4.861 4.350 -0.007 0.000 0.293 200 T C -0.237 174.199 174.700 -0.441 0.000 0.964 200 T CA 0.117 61.992 62.100 -0.375 0.000 1.085 200 T CB 0.095 68.824 68.868 -0.232 0.000 0.921 200 T HN 0.398 nan 8.240 nan 0.000 0.502 201 L N 3.737 124.664 121.223 -0.492 0.000 2.287 201 L HA 0.561 4.897 4.340 -0.007 0.000 0.287 201 L C 0.415 177.184 176.870 -0.169 0.000 1.022 201 L CA -0.701 53.907 54.840 -0.387 0.000 0.814 201 L CB 1.276 42.976 42.059 -0.599 0.000 1.217 201 L HN 0.435 nan 8.230 nan 0.000 0.420 202 R N 2.924 123.460 120.500 0.059 0.000 2.393 202 R HA 0.414 4.750 4.340 -0.007 0.000 0.315 202 R C -1.271 175.124 176.300 0.158 0.000 0.952 202 R CA -0.431 55.676 56.100 0.012 0.000 0.842 202 R CB 1.575 31.672 30.300 -0.337 0.000 1.163 202 R HN 0.688 nan 8.270 nan 0.000 0.450 203 c N 6.735 125.485 118.600 0.250 0.000 2.285 203 c HA 0.550 5.115 4.570 -0.007 0.000 0.335 203 c C -0.974 173.109 174.090 -0.011 0.000 1.267 203 c CA -0.627 55.769 56.329 0.112 0.000 1.762 203 c CB -0.623 41.790 42.510 -0.162 0.000 2.365 203 c HN 0.877 nan 8.230 nan 0.000 0.527 204 W N 4.185 125.448 121.300 -0.062 0.000 2.551 204 W HA 0.631 5.287 4.660 -0.006 0.000 0.330 204 W C -0.045 176.520 176.519 0.076 0.000 1.063 204 W CA -0.452 56.898 57.345 0.008 0.000 1.222 204 W CB 1.386 30.702 29.460 -0.240 0.000 1.349 204 W HN 0.889 nan 8.180 nan 0.000 0.536 205 A N 4.082 127.158 122.820 0.427 0.000 2.357 205 A HA 0.861 5.177 4.320 -0.007 0.000 0.295 205 A C -1.466 176.475 177.584 0.597 0.000 1.121 205 A CA -0.598 51.664 52.037 0.376 0.000 0.742 205 A CB 0.556 19.637 19.000 0.134 0.000 1.181 205 A HN 0.679 nan 8.150 nan 0.000 0.454 206 L N 1.313 122.834 121.223 0.497 0.000 2.370 206 L HA 0.733 5.069 4.340 -0.007 0.000 0.266 206 L C 1.152 178.188 176.870 0.275 0.000 1.002 206 L CA -0.304 54.758 54.840 0.370 0.000 0.818 206 L CB 2.124 44.356 42.059 0.288 0.000 1.325 206 L HN 1.263 nan 8.230 nan 0.000 0.418 207 G N 1.687 110.544 108.800 0.094 0.000 2.198 207 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.260 207 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.260 207 G C -0.289 174.670 174.900 0.098 0.000 1.025 207 G CA 0.577 45.705 45.100 0.047 0.000 0.769 207 G HN 0.542 nan 8.290 nan 0.000 0.507 208 F N -1.516 118.494 119.950 0.100 0.000 2.399 208 F HA 0.855 5.377 4.527 -0.008 0.000 0.328 208 F C -0.180 175.802 175.800 0.304 0.000 1.084 208 F CA -2.636 55.384 58.000 0.034 0.000 1.053 208 F CB 1.200 40.002 39.000 -0.330 0.000 1.209 208 F HN 0.156 nan 8.300 nan 0.000 0.502 209 Y N 3.174 123.729 120.300 0.426 0.000 2.442 209 Y HA 0.480 5.025 4.550 -0.007 0.000 0.330 209 Y C -2.906 173.309 175.900 0.525 0.000 1.100 209 Y CA -2.363 56.019 58.100 0.470 0.000 1.034 209 Y CB 2.342 40.988 38.460 0.310 0.000 1.285 209 Y HN 0.515 nan 8.280 nan 0.000 0.440 210 P HA 0.223 nan 4.420 nan 0.000 0.297 210 P C -0.148 177.114 177.300 -0.063 0.000 1.303 210 P CA 0.344 62.986 63.100 -0.762 0.000 0.753 210 P CB 1.000 32.332 31.700 -0.614 0.000 1.281 211 A N -1.102 121.469 122.820 -0.415 0.000 2.014 211 A HA -0.084 4.232 4.320 -0.007 0.000 0.218 211 A C 1.136 178.707 177.584 -0.022 0.000 1.163 211 A CA 0.961 52.721 52.037 -0.461 0.000 0.652 211 A CB -1.131 17.130 19.000 -1.231 0.000 0.808 211 A HN 0.589 nan 8.150 nan 0.000 0.449 212 E N -0.008 120.130 120.200 -0.104 0.000 2.465 212 E HA 0.349 4.695 4.350 -0.007 0.000 0.260 212 E C -0.519 176.057 176.600 -0.041 0.000 0.980 212 E CA 0.527 56.872 56.400 -0.091 0.000 0.927 212 E CB -0.004 29.608 29.700 -0.146 0.000 0.934 212 E HN 0.418 nan 8.360 nan 0.000 0.459 213 I N 2.744 123.273 120.570 -0.068 0.000 2.947 213 I HA 0.314 4.480 4.170 -0.007 0.000 0.301 213 I C -1.393 174.661 176.117 -0.105 0.000 1.453 213 I CA -0.375 60.854 61.300 -0.117 0.000 0.984 213 I CB 2.244 40.033 38.000 -0.352 0.000 1.333 213 I HN 0.478 nan 8.210 nan 0.000 0.475 214 T N 6.503 120.998 114.554 -0.098 0.000 2.812 214 T HA 0.577 4.923 4.350 -0.007 0.000 0.282 214 T C -0.859 173.796 174.700 -0.076 0.000 0.990 214 T CA -0.415 61.642 62.100 -0.072 0.000 0.960 214 T CB 1.193 70.029 68.868 -0.053 0.000 0.948 214 T HN 0.277 nan 8.240 nan 0.000 0.438 215 L N 3.157 124.341 121.223 -0.066 0.000 2.376 215 L HA 0.623 4.959 4.340 -0.007 0.000 0.275 215 L C -0.330 176.514 176.870 -0.043 0.000 0.987 215 L CA -0.528 54.268 54.840 -0.074 0.000 0.828 215 L CB 2.026 44.045 42.059 -0.066 0.000 1.249 215 L HN 0.644 nan 8.230 nan 0.000 0.409 216 T N 0.804 115.324 114.554 -0.056 0.000 2.909 216 T HA 0.426 4.772 4.350 -0.007 0.000 0.299 216 T C -1.329 173.358 174.700 -0.022 0.000 1.073 216 T CA -0.483 61.633 62.100 0.026 0.000 0.999 216 T CB 1.502 70.397 68.868 0.045 0.000 1.098 216 T HN 0.305 nan 8.240 nan 0.000 0.477 217 W N 1.912 123.308 121.300 0.159 0.000 2.469 217 W HA 0.566 5.221 4.660 -0.008 0.000 0.320 217 W C 0.375 177.012 176.519 0.197 0.000 1.086 217 W CA -0.580 56.892 57.345 0.211 0.000 1.211 217 W CB 1.092 30.673 29.460 0.201 0.000 1.298 217 W HN 0.433 nan 8.180 nan 0.000 0.525 218 Q N 2.357 122.464 119.800 0.512 0.000 2.348 218 Q HA 0.548 4.884 4.340 -0.007 0.000 0.271 218 Q C -0.679 175.428 176.000 0.179 0.000 1.067 218 Q CA -1.289 54.682 55.803 0.280 0.000 0.839 218 Q CB 2.824 31.681 28.738 0.200 0.000 1.354 218 Q HN 0.371 nan 8.270 nan 0.000 0.447 219 R N 1.593 122.065 120.500 -0.046 0.000 2.451 219 R HA 0.154 4.490 4.340 -0.007 0.000 0.307 219 R C -1.144 175.052 176.300 -0.173 0.000 0.965 219 R CA -0.171 55.709 56.100 -0.366 0.000 0.865 219 R CB 0.687 30.623 30.300 -0.607 0.000 1.174 219 R HN 0.668 nan 8.270 nan 0.000 0.455 220 D N 3.460 123.782 120.400 -0.130 0.000 2.837 220 D HA -0.184 4.452 4.640 -0.007 0.000 0.230 220 D C 0.772 177.061 176.300 -0.018 0.000 1.152 220 D CA 1.966 55.933 54.000 -0.054 0.000 0.736 220 D CB -1.067 39.698 40.800 -0.058 0.000 1.084 220 D HN 1.077 nan 8.370 nan 0.000 0.429 221 G N -1.143 107.661 108.800 0.007 0.000 2.184 221 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.264 221 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.264 221 G C -0.023 174.871 174.900 -0.011 0.000 0.975 221 G CA 0.507 45.613 45.100 0.011 0.000 0.642 221 G HN 0.408 nan 8.290 nan 0.000 0.536 222 E N 1.556 121.750 120.200 -0.011 0.000 2.197 222 E HA 0.357 4.702 4.350 -0.007 0.000 0.281 222 E C -0.383 176.226 176.600 0.016 0.000 0.995 222 E CA -0.692 55.703 56.400 -0.008 0.000 0.808 222 E CB 0.955 30.648 29.700 -0.011 0.000 1.093 222 E HN 0.270 nan 8.360 nan 0.000 0.394 223 D N 2.295 122.703 120.400 0.014 0.000 2.458 223 D HA -0.027 4.608 4.640 -0.007 0.000 0.243 223 D C 0.447 176.790 176.300 0.072 0.000 1.146 223 D CA 0.294 54.321 54.000 0.046 0.000 0.877 223 D CB 0.672 41.484 40.800 0.020 0.000 1.176 223 D HN 0.136 nan 8.370 nan 0.000 0.461 224 Q N 1.601 121.480 119.800 0.131 0.000 2.296 224 Q HA 0.064 4.400 4.340 -0.007 0.000 0.273 224 Q C 1.124 177.195 176.000 0.120 0.000 0.900 224 Q CA -0.072 55.815 55.803 0.139 0.000 0.993 224 Q CB -0.008 28.862 28.738 0.221 0.000 1.132 224 Q HN 0.441 nan 8.270 nan 0.000 0.439 225 T N 0.216 114.822 114.554 0.086 0.000 2.624 225 T HA -0.256 4.090 4.350 -0.007 0.000 0.268 225 T C 1.683 176.417 174.700 0.057 0.000 1.041 225 T CA 1.715 63.856 62.100 0.068 0.000 1.159 225 T CB 0.089 68.982 68.868 0.041 0.000 0.863 225 T HN 0.239 nan 8.240 nan 0.000 0.434 226 Q N 0.843 120.670 119.800 0.045 0.000 2.369 226 Q HA -0.046 4.289 4.340 -0.007 0.000 0.206 226 Q C 1.212 177.233 176.000 0.035 0.000 0.963 226 Q CA 1.027 56.849 55.803 0.033 0.000 0.894 226 Q CB -0.025 28.728 28.738 0.024 0.000 0.965 226 Q HN 0.488 nan 8.270 nan 0.000 0.475 227 D N -0.908 119.521 120.400 0.049 0.000 2.395 227 D HA 0.078 4.713 4.640 -0.007 0.000 0.213 227 D C -0.469 175.855 176.300 0.041 0.000 1.110 227 D CA 0.162 54.185 54.000 0.038 0.000 0.835 227 D CB 0.673 41.500 40.800 0.044 0.000 0.965 227 D HN 0.040 nan 8.370 nan 0.000 0.505 228 T N 1.071 115.669 114.554 0.075 0.000 2.799 228 T HA 0.159 4.504 4.350 -0.007 0.000 0.286 228 T C 0.044 174.797 174.700 0.088 0.000 0.973 228 T CA -0.416 61.751 62.100 0.110 0.000 1.035 228 T CB 2.311 71.294 68.868 0.192 0.000 0.932 228 T HN -0.028 nan 8.240 nan 0.000 0.469 229 E N 3.112 123.375 120.200 0.104 0.000 2.130 229 E HA 0.379 4.725 4.350 -0.007 0.000 0.284 229 E C -1.233 175.409 176.600 0.070 0.000 1.018 229 E CA -0.711 55.741 56.400 0.088 0.000 0.817 229 E CB 0.484 30.272 29.700 0.147 0.000 1.078 229 E HN 0.291 nan 8.360 nan 0.000 0.396 230 L N 6.867 128.062 121.223 -0.048 0.000 2.343 230 L HA 0.298 4.633 4.340 -0.007 0.000 0.278 230 L C -0.776 175.918 176.870 -0.293 0.000 0.996 230 L CA -0.854 53.912 54.840 -0.123 0.000 0.831 230 L CB 1.445 43.478 42.059 -0.042 0.000 1.232 230 L HN 0.432 nan 8.230 nan 0.000 0.413 231 V N 1.672 121.239 119.914 -0.579 0.000 2.953 231 V HA 0.447 4.563 4.120 -0.007 0.000 0.304 231 V C 0.403 176.299 176.094 -0.330 0.000 1.073 231 V CA -0.780 61.166 62.300 -0.591 0.000 1.064 231 V CB 1.091 32.317 31.823 -0.995 0.000 1.047 231 V HN 0.912 nan 8.190 nan 0.000 0.478 232 E N 1.706 121.768 120.200 -0.229 0.000 2.414 232 E HA 0.085 4.431 4.350 -0.007 0.000 0.263 232 E C -0.076 176.468 176.600 -0.093 0.000 1.000 232 E CA -0.264 56.058 56.400 -0.132 0.000 0.914 232 E CB 0.522 30.165 29.700 -0.096 0.000 0.948 232 E HN 0.898 nan 8.360 nan 0.000 0.444 233 T N 5.410 119.947 114.554 -0.028 0.000 2.908 233 T HA 0.035 4.380 4.350 -0.007 0.000 0.301 233 T C 0.042 174.798 174.700 0.094 0.000 1.019 233 T CA 0.299 62.441 62.100 0.069 0.000 1.152 233 T CB 0.038 68.951 68.868 0.076 0.000 0.966 233 T HN 0.441 nan 8.240 nan 0.000 0.540 234 R N 3.275 123.870 120.500 0.158 0.000 2.686 234 R HA 0.563 4.899 4.340 -0.007 0.000 0.286 234 R C -3.255 173.159 176.300 0.189 0.000 0.969 234 R CA -2.511 53.679 56.100 0.150 0.000 0.898 234 R CB 1.454 31.794 30.300 0.067 0.000 1.183 234 R HN 0.266 nan 8.270 nan 0.000 0.456 235 P HA 0.078 nan 4.420 nan 0.000 0.276 235 P C -0.097 177.103 177.300 -0.167 0.000 1.230 235 P CA -0.136 62.849 63.100 -0.192 0.000 0.776 235 P CB 1.663 33.292 31.700 -0.118 0.000 0.888 236 A N 3.123 125.786 122.820 -0.262 0.000 2.072 236 A HA 0.336 4.652 4.320 -0.007 0.000 0.216 236 A C 1.645 179.159 177.584 -0.118 0.000 1.156 236 A CA 1.244 53.197 52.037 -0.139 0.000 0.701 236 A CB -1.107 17.812 19.000 -0.136 0.000 0.816 236 A HN 0.682 nan 8.150 nan 0.000 0.458 237 G N 0.005 108.706 108.800 -0.164 0.000 2.179 237 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.220 237 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.220 237 G C 0.130 174.967 174.900 -0.104 0.000 0.990 237 G CA 0.696 45.727 45.100 -0.114 0.000 0.646 237 G HN 0.834 nan 8.290 nan 0.000 0.517 238 D N -0.408 119.918 120.400 -0.123 0.000 2.538 238 D HA 0.325 4.960 4.640 -0.007 0.000 0.231 238 D C 1.248 177.486 176.300 -0.102 0.000 1.229 238 D CA 0.353 54.298 54.000 -0.092 0.000 0.828 238 D CB -0.205 40.554 40.800 -0.069 0.000 1.035 238 D HN 1.121 nan 8.370 nan 0.000 0.495 239 R N -1.363 119.051 120.500 -0.142 0.000 3.415 239 R HA -0.220 4.116 4.340 -0.007 0.000 0.433 239 R C -0.502 175.678 176.300 -0.200 0.000 0.524 239 R CA 1.668 57.693 56.100 -0.126 0.000 1.484 239 R CB -2.932 27.314 30.300 -0.090 0.000 2.053 239 R HN 0.323 nan 8.270 nan 0.000 0.346 240 T N -1.463 112.932 114.554 -0.266 0.000 2.862 240 T HA 0.725 5.070 4.350 -0.007 0.000 0.276 240 T C 0.053 174.331 174.700 -0.704 0.000 0.974 240 T CA -0.501 61.447 62.100 -0.253 0.000 0.966 240 T CB 1.063 69.864 68.868 -0.112 0.000 1.072 240 T HN 0.197 nan 8.240 nan 0.000 0.538 241 F N -0.358 119.312 119.950 -0.467 0.000 2.618 241 F HA 0.620 5.142 4.527 -0.009 0.000 0.332 241 F C 0.442 175.702 175.800 -0.899 0.000 1.061 241 F CA -1.001 56.616 58.000 -0.639 0.000 0.974 241 F CB 2.306 40.912 39.000 -0.656 0.000 1.310 241 F HN 0.567 nan 8.300 nan 0.000 0.491 242 Q N 0.880 120.578 119.800 -0.170 0.000 2.421 242 Q HA 0.617 4.952 4.340 -0.007 0.000 0.280 242 Q C -1.489 174.718 176.000 0.344 0.000 1.085 242 Q CA -1.287 54.609 55.803 0.155 0.000 0.807 242 Q CB 3.780 32.645 28.738 0.212 0.000 1.405 242 Q HN 0.501 nan 8.270 nan 0.000 0.419 243 K N 1.415 122.081 120.400 0.443 0.000 2.562 243 K HA 0.495 4.810 4.320 -0.007 0.000 0.267 243 K C -1.985 174.730 176.600 0.191 0.000 0.938 243 K CA -0.601 55.814 56.287 0.213 0.000 0.840 243 K CB 1.954 34.589 32.500 0.224 0.000 1.390 243 K HN 0.750 nan 8.250 nan 0.000 0.428 244 W N 0.865 122.116 121.300 -0.081 0.000 3.083 244 W HA 0.822 5.477 4.660 -0.009 0.000 0.333 244 W C -1.931 174.496 176.519 -0.152 0.000 1.217 244 W CA -1.108 56.085 57.345 -0.253 0.000 1.170 244 W CB 1.374 30.384 29.460 -0.750 0.000 1.437 244 W HN 0.674 nan 8.180 nan 0.000 0.557 245 A N 1.398 124.446 122.820 0.381 0.000 2.398 245 A HA 0.870 5.185 4.320 -0.007 0.000 0.301 245 A C -1.376 176.569 177.584 0.601 0.000 1.041 245 A CA -0.502 51.780 52.037 0.409 0.000 0.711 245 A CB 1.308 20.472 19.000 0.273 0.000 1.240 245 A HN 1.303 nan 8.150 nan 0.000 0.420 246 A N 1.205 124.303 122.820 0.463 0.000 2.435 246 A HA 0.877 5.193 4.320 -0.007 0.000 0.304 246 A C -0.455 177.072 177.584 -0.096 0.000 1.064 246 A CA -0.179 51.944 52.037 0.143 0.000 0.727 246 A CB 1.510 20.502 19.000 -0.012 0.000 1.284 246 A HN 2.222 nan 8.150 nan 0.000 0.415 247 V N -0.779 118.860 119.914 -0.460 0.000 2.876 247 V HA 0.812 4.928 4.120 -0.007 0.000 0.312 247 V C -0.606 175.199 176.094 -0.481 0.000 1.085 247 V CA -0.859 61.152 62.300 -0.482 0.000 0.945 247 V CB 1.384 32.799 31.823 -0.680 0.000 1.017 247 V HN 0.697 nan 8.190 nan 0.000 0.428 248 V N 3.692 123.405 119.914 -0.335 0.000 2.383 248 V HA 0.502 4.617 4.120 -0.007 0.000 0.275 248 V C 0.025 175.908 176.094 -0.352 0.000 1.036 248 V CA -0.263 61.853 62.300 -0.306 0.000 0.889 248 V CB 1.268 32.983 31.823 -0.180 0.000 0.985 248 V HN 0.752 nan 8.190 nan 0.000 0.459 249 V N 7.708 127.361 119.914 -0.435 0.000 2.495 249 V HA 0.401 4.516 4.120 -0.007 0.000 0.298 249 V C -2.333 173.642 176.094 -0.198 0.000 1.031 249 V CA -2.221 59.803 62.300 -0.461 0.000 0.871 249 V CB 2.044 33.425 31.823 -0.738 0.000 0.988 249 V HN 0.703 nan 8.190 nan 0.000 0.432 250 P HA 0.093 nan 4.420 nan 0.000 0.266 250 P C -0.042 177.269 177.300 0.019 0.000 1.195 250 P CA 0.188 63.290 63.100 0.004 0.000 0.768 250 P CB 0.373 32.105 31.700 0.053 0.000 0.838 251 S N 2.021 117.740 115.700 0.032 0.000 2.558 251 S HA 0.254 4.719 4.470 -0.007 0.000 0.293 251 S C 1.660 176.309 174.600 0.083 0.000 1.292 251 S CA 1.305 59.539 58.200 0.055 0.000 1.063 251 S CB -0.710 62.522 63.200 0.054 0.000 0.831 251 S HN 0.910 nan 8.310 nan 0.000 0.499 252 G N 2.925 111.792 108.800 0.111 0.000 2.212 252 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.266 252 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.266 252 G C 0.481 175.465 174.900 0.140 0.000 0.978 252 G CA 0.478 45.651 45.100 0.121 0.000 0.632 252 G HN 0.718 nan 8.290 nan 0.000 0.537 253 E N 0.128 120.420 120.200 0.153 0.000 2.489 253 E HA 0.143 4.488 4.350 -0.007 0.000 0.193 253 E C 1.857 178.646 176.600 0.314 0.000 1.057 253 E CA 0.363 56.893 56.400 0.216 0.000 0.866 253 E CB 0.033 29.892 29.700 0.264 0.000 0.916 253 E HN 0.603 nan 8.360 nan 0.000 0.500 254 E N 0.820 121.182 120.200 0.269 0.000 2.160 254 E HA -0.196 4.150 4.350 -0.007 0.000 0.195 254 E C 1.694 178.533 176.600 0.398 0.000 0.991 254 E CA 0.939 57.531 56.400 0.321 0.000 0.810 254 E CB 0.050 30.011 29.700 0.435 0.000 0.742 254 E HN 0.104 nan 8.360 nan 0.000 0.466 255 Q N -0.136 119.846 119.800 0.305 0.000 2.472 255 Q HA 0.024 4.360 4.340 -0.007 0.000 0.208 255 Q C 1.488 177.614 176.000 0.210 0.000 0.958 255 Q CA 0.565 56.512 55.803 0.240 0.000 0.932 255 Q CB 0.093 28.923 28.738 0.154 0.000 1.007 255 Q HN 0.284 nan 8.270 nan 0.000 0.508 256 R N -0.841 119.787 120.500 0.213 0.000 2.276 256 R HA 0.008 4.343 4.340 -0.007 0.000 0.203 256 R C -0.091 176.199 176.300 -0.016 0.000 1.017 256 R CA 0.297 56.432 56.100 0.059 0.000 1.010 256 R CB 0.260 30.535 30.300 -0.041 0.000 0.900 256 R HN 0.123 nan 8.270 nan 0.000 0.469 257 Y N 0.371 120.791 120.300 0.199 0.000 2.328 257 Y HA 0.207 4.753 4.550 -0.007 0.000 0.337 257 Y C 0.352 176.528 175.900 0.459 0.000 1.008 257 Y CA -0.619 57.668 58.100 0.311 0.000 1.129 257 Y CB 1.801 40.361 38.460 0.167 0.000 1.185 257 Y HN -0.119 nan 8.280 nan 0.000 0.476 258 T N -0.414 114.481 114.554 0.569 0.000 2.861 258 T HA 0.426 4.771 4.350 -0.007 0.000 0.287 258 T C -0.940 173.699 174.700 -0.102 0.000 1.003 258 T CA -0.844 61.388 62.100 0.220 0.000 0.977 258 T CB 1.100 70.005 68.868 0.062 0.000 0.996 258 T HN 0.724 nan 8.240 nan 0.000 0.448 259 c N 4.408 122.616 118.600 -0.654 0.000 2.330 259 c HA 0.585 5.151 4.570 -0.007 0.000 0.344 259 c C -0.385 173.264 174.090 -0.736 0.000 1.273 259 c CA -0.310 55.415 56.329 -1.007 0.000 1.879 259 c CB -0.983 40.813 42.510 -1.190 0.000 2.376 259 c HN 0.979 nan 8.230 nan 0.000 0.534 260 H N 4.246 123.138 119.070 -0.296 0.000 2.529 260 H HA 0.577 5.128 4.556 -0.008 0.000 0.348 260 H C -0.898 174.342 175.328 -0.147 0.000 1.079 260 H CA -0.339 55.615 56.048 -0.156 0.000 1.198 260 H CB 1.892 31.596 29.762 -0.096 0.000 1.521 260 H HN 0.499 nan 8.280 nan 0.000 0.514 261 V N 3.617 123.517 119.914 -0.023 0.000 2.531 261 V HA 0.261 4.377 4.120 -0.007 0.000 0.301 261 V C -0.409 175.673 176.094 -0.020 0.000 1.034 261 V CA -0.791 61.479 62.300 -0.050 0.000 0.865 261 V CB 2.169 33.949 31.823 -0.072 0.000 0.995 261 V HN 0.721 nan 8.190 nan 0.000 0.424 262 Q N 3.601 123.383 119.800 -0.030 0.000 2.321 262 Q HA 0.596 4.932 4.340 -0.007 0.000 0.270 262 Q C -1.188 174.812 176.000 -0.001 0.000 1.032 262 Q CA -0.546 55.248 55.803 -0.015 0.000 0.784 262 Q CB 2.582 31.303 28.738 -0.030 0.000 1.264 262 Q HN 0.845 nan 8.270 nan 0.000 0.448 263 H N 1.191 120.205 119.070 -0.092 0.000 3.046 263 H HA 0.055 4.606 4.556 -0.008 0.000 0.363 263 H C 0.016 175.317 175.328 -0.045 0.000 1.203 263 H CA -0.211 55.777 56.048 -0.101 0.000 1.169 263 H CB 1.857 31.541 29.762 -0.129 0.000 1.851 263 H HN 0.915 nan 8.280 nan 0.000 0.546 264 E N 1.892 121.778 120.200 -0.522 0.000 2.265 264 E HA -0.066 4.280 4.350 -0.007 0.000 0.196 264 E C 1.352 177.922 176.600 -0.050 0.000 0.996 264 E CA 1.184 57.432 56.400 -0.254 0.000 0.832 264 E CB -0.127 29.406 29.700 -0.278 0.000 0.756 264 E HN 0.649 nan 8.360 nan 0.000 0.491 265 G N 1.077 109.975 108.800 0.163 0.000 2.679 265 G HA2 0.044 4.000 3.960 -0.007 0.000 0.212 265 G HA3 0.044 4.000 3.960 -0.007 0.000 0.212 265 G C 0.493 175.507 174.900 0.190 0.000 1.137 265 G CA -0.094 45.178 45.100 0.287 0.000 0.787 265 G HN 0.105 nan 8.290 nan 0.000 0.534 266 L N 1.187 122.500 121.223 0.150 0.000 2.282 266 L HA 0.287 4.622 4.340 -0.007 0.000 0.288 266 L C -0.933 175.968 176.870 0.051 0.000 1.033 266 L CA -1.919 52.975 54.840 0.090 0.000 0.807 266 L CB 2.097 44.203 42.059 0.079 0.000 1.209 266 L HN -0.071 nan 8.230 nan 0.000 0.423 267 P HA -0.075 nan 4.420 nan 0.000 0.216 267 P C -0.067 177.245 177.300 0.020 0.000 1.153 267 P CA 1.287 64.404 63.100 0.028 0.000 0.848 267 P CB 0.407 32.124 31.700 0.028 0.000 0.787 268 K N -0.554 119.860 120.400 0.023 0.000 2.426 268 K HA 0.461 4.777 4.320 -0.007 0.000 0.251 268 K C -2.711 173.902 176.600 0.022 0.000 0.941 268 K CA -2.496 53.802 56.287 0.019 0.000 0.808 268 K CB 1.377 33.888 32.500 0.019 0.000 1.265 268 K HN -0.152 nan 8.250 nan 0.000 0.432 269 P HA 0.104 nan 4.420 nan 0.000 0.267 269 P C -0.413 176.904 177.300 0.028 0.000 1.200 269 P CA 0.050 63.165 63.100 0.025 0.000 0.772 269 P CB 0.455 32.174 31.700 0.031 0.000 0.855 270 L N 1.765 122.996 121.223 0.014 0.000 2.334 270 L HA 0.488 4.823 4.340 -0.007 0.000 0.275 270 L C 0.418 177.258 176.870 -0.050 0.000 1.036 270 L CA -0.361 54.473 54.840 -0.010 0.000 0.807 270 L CB 1.499 43.546 42.059 -0.020 0.000 1.231 270 L HN 0.264 nan 8.230 nan 0.000 0.438 271 T N 3.202 117.704 114.554 -0.087 0.000 2.809 271 T HA 0.669 5.015 4.350 -0.007 0.000 0.284 271 T C -0.566 174.033 174.700 -0.168 0.000 0.992 271 T CA -0.421 61.544 62.100 -0.225 0.000 0.957 271 T CB 1.396 70.185 68.868 -0.133 0.000 0.942 271 T HN 0.125 nan 8.240 nan 0.000 0.439 272 L N 3.201 124.290 121.223 -0.224 0.000 2.341 272 L HA 0.737 5.073 4.340 -0.007 0.000 0.267 272 L C 0.195 177.039 176.870 -0.043 0.000 1.009 272 L CA -0.794 53.988 54.840 -0.096 0.000 0.819 272 L CB 1.865 43.883 42.059 -0.069 0.000 1.323 272 L HN 0.522 nan 8.230 nan 0.000 0.425 273 R N -0.170 120.378 120.500 0.080 0.000 2.867 273 R HA 0.398 4.734 4.340 -0.007 0.000 0.268 273 R C -1.682 174.800 176.300 0.303 0.000 1.014 273 R CA -0.878 55.352 56.100 0.217 0.000 0.946 273 R CB 1.294 31.698 30.300 0.173 0.000 1.208 273 R HN 0.527 nan 8.270 nan 0.000 0.477 274 W N 2.306 123.728 121.300 0.204 0.000 2.251 274 W HA 0.098 4.755 4.660 -0.005 0.000 0.327 274 W C -0.706 175.863 176.519 0.084 0.000 1.361 274 W CA -0.058 57.379 57.345 0.154 0.000 1.234 274 W CB 0.585 30.139 29.460 0.157 0.000 1.212 274 W HN 0.486 nan 8.180 nan 0.000 0.557 275 E N 7.407 127.385 120.200 -0.370 0.000 2.256 275 E HA 0.216 4.562 4.350 -0.007 0.000 0.243 275 E C -1.752 174.359 176.600 -0.815 0.000 0.925 275 E CA -1.662 54.454 56.400 -0.475 0.000 0.748 275 E CB 0.550 30.145 29.700 -0.176 0.000 1.206 275 E HN 0.250 nan 8.360 nan 0.000 0.428 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.474 63.100 -1.043 0.000 0.800 276 P CB 0.000 31.082 31.700 -1.029 0.000 0.726