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 3mv7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT 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 0.000 174.730 174.900 -0.283 0.000 0.946 1 G CA 0.000 45.016 45.100 -0.140 0.000 0.502 2 S N -0.033 115.459 115.700 -0.346 0.000 2.616 2 S HA 0.842 5.308 4.470 -0.007 0.000 0.277 2 S C -0.437 173.864 174.600 -0.499 0.000 1.234 2 S CA -0.649 57.381 58.200 -0.283 0.000 1.028 2 S CB 1.487 64.608 63.200 -0.132 0.000 0.988 2 S HN 0.730 nan 8.310 nan 0.000 0.522 3 H N 0.069 119.151 119.070 0.020 0.000 2.946 3 H HA 0.718 5.270 4.556 -0.007 0.000 0.365 3 H C -0.600 174.760 175.328 0.054 0.000 1.197 3 H CA -0.602 55.468 56.048 0.036 0.000 1.131 3 H CB 2.008 31.790 29.762 0.033 0.000 1.849 3 H HN 0.896 nan 8.280 nan 0.000 0.555 4 S N 0.918 116.749 115.700 0.219 0.000 2.588 4 S HA 0.658 5.124 4.470 -0.007 0.000 0.275 4 S C -0.794 173.924 174.600 0.197 0.000 1.130 4 S CA -0.927 57.375 58.200 0.170 0.000 0.855 4 S CB 2.793 66.061 63.200 0.113 0.000 1.116 4 S HN 0.609 nan 8.310 nan 0.000 0.472 5 M N 2.088 121.803 119.600 0.192 0.000 2.327 5 M HA 0.646 5.122 4.480 -0.007 0.000 0.298 5 M C -1.599 174.775 176.300 0.122 0.000 1.065 5 M CA -0.364 55.068 55.300 0.220 0.000 0.916 5 M CB 1.627 34.407 32.600 0.301 0.000 1.630 5 M HN 0.796 nan 8.290 nan 0.000 0.442 6 R N 3.423 123.926 120.500 0.006 0.000 2.673 6 R HA 0.418 4.755 4.340 -0.007 0.000 0.281 6 R C -2.101 173.878 176.300 -0.535 0.000 0.991 6 R CA -0.615 55.311 56.100 -0.290 0.000 0.896 6 R CB 1.911 31.904 30.300 -0.511 0.000 1.201 6 R HN 0.710 nan 8.270 nan 0.000 0.457 7 Y N 1.399 121.310 120.300 -0.649 0.000 2.341 7 Y HA 0.441 4.986 4.550 -0.007 0.000 0.337 7 Y C -0.140 175.288 175.900 -0.787 0.000 1.014 7 Y CA -0.408 57.313 58.100 -0.633 0.000 1.111 7 Y CB 1.252 39.230 38.460 -0.805 0.000 1.194 7 Y HN 0.364 nan 8.280 nan 0.000 0.462 8 F N 3.455 123.373 119.950 -0.054 0.000 2.427 8 F HA 0.416 4.940 4.527 -0.005 0.000 0.348 8 F C -0.999 174.858 175.800 0.096 0.000 1.125 8 F CA -1.101 56.883 58.000 -0.028 0.000 0.989 8 F CB 0.689 39.702 39.000 0.021 0.000 1.165 8 F HN 0.305 nan 8.300 nan 0.000 0.442 9 Y N 0.834 121.186 120.300 0.087 0.000 2.409 9 Y HA 0.569 5.114 4.550 -0.008 0.000 0.339 9 Y C 0.372 176.214 175.900 -0.097 0.000 1.033 9 Y CA -2.131 55.882 58.100 -0.146 0.000 1.094 9 Y CB 1.847 40.247 38.460 -0.099 0.000 1.210 9 Y HN 0.508 nan 8.280 nan 0.000 0.456 10 T N -0.422 114.061 114.554 -0.119 0.000 2.841 10 T HA 0.877 5.223 4.350 -0.007 0.000 0.285 10 T C -0.741 173.897 174.700 -0.104 0.000 0.991 10 T CA -0.914 61.162 62.100 -0.041 0.000 0.966 10 T CB 1.439 70.283 68.868 -0.041 0.000 0.962 10 T HN 0.792 nan 8.240 nan 0.000 0.438 11 A N 4.724 127.628 122.820 0.140 0.000 2.285 11 A HA 0.744 5.060 4.320 -0.007 0.000 0.310 11 A C -0.333 177.378 177.584 0.211 0.000 1.266 11 A CA -0.930 51.263 52.037 0.259 0.000 0.832 11 A CB 0.752 20.058 19.000 0.511 0.000 1.163 11 A HN 1.086 nan 8.150 nan 0.000 0.499 12 M N 3.859 123.547 119.600 0.148 0.000 2.190 12 M HA 0.494 4.970 4.480 -0.007 0.000 0.312 12 M C -0.027 176.338 176.300 0.107 0.000 0.990 12 M CA -0.280 55.087 55.300 0.111 0.000 0.927 12 M CB 1.626 34.258 32.600 0.052 0.000 1.571 12 M HN 0.713 nan 8.290 nan 0.000 0.427 13 S N 3.716 119.488 115.700 0.120 0.000 2.592 13 S HA 0.591 5.057 4.470 -0.007 0.000 0.271 13 S C -0.217 174.418 174.600 0.058 0.000 1.326 13 S CA -0.738 57.525 58.200 0.105 0.000 1.024 13 S CB 0.760 64.045 63.200 0.141 0.000 0.921 13 S HN 0.767 nan 8.310 nan 0.000 0.527 14 R N 1.842 122.371 120.500 0.047 0.000 2.428 14 R HA 0.490 4.826 4.340 -0.007 0.000 0.294 14 R C -2.659 173.651 176.300 0.017 0.000 1.000 14 R CA -2.991 53.123 56.100 0.023 0.000 0.960 14 R CB -0.317 29.996 30.300 0.021 0.000 1.076 14 R HN 0.541 nan 8.270 nan 0.000 0.475 15 P HA 0.182 nan 4.420 nan 0.000 0.271 15 P C 0.193 177.496 177.300 0.004 0.000 1.380 15 P CA 0.398 63.493 63.100 -0.008 0.000 0.992 15 P CB 0.630 32.313 31.700 -0.027 0.000 1.230 16 G N 4.443 113.253 108.800 0.016 0.000 1.800 16 G HA2 -0.068 3.888 3.960 -0.007 0.000 0.054 16 G HA3 -0.068 3.888 3.960 -0.007 0.000 0.054 16 G C -0.440 174.475 174.900 0.025 0.000 0.844 16 G CA -0.271 44.840 45.100 0.017 0.000 1.105 16 G HN 0.549 nan 8.290 nan 0.000 0.327 17 R N 0.188 120.702 120.500 0.023 0.000 2.410 17 R HA 0.462 4.798 4.340 -0.007 0.000 0.288 17 R C 0.397 176.712 176.300 0.024 0.000 1.023 17 R CA 0.141 56.256 56.100 0.026 0.000 1.161 17 R CB 0.113 30.427 30.300 0.023 0.000 1.390 17 R HN 1.099 nan 8.270 nan 0.000 0.703 18 G N 0.609 109.423 108.800 0.024 0.000 2.504 18 G HA2 0.263 4.219 3.960 -0.007 0.000 0.288 18 G HA3 0.263 4.219 3.960 -0.007 0.000 0.288 18 G C -0.133 174.786 174.900 0.032 0.000 1.182 18 G CA -0.579 44.535 45.100 0.023 0.000 0.894 18 G HN 0.207 nan 8.290 nan 0.000 0.521 19 E N 1.375 121.594 120.200 0.031 0.000 2.529 19 E HA 0.010 4.356 4.350 -0.007 0.000 0.259 19 E C -1.873 174.760 176.600 0.055 0.000 0.966 19 E CA -0.601 55.825 56.400 0.043 0.000 0.937 19 E CB 0.613 30.337 29.700 0.039 0.000 0.923 19 E HN 0.271 nan 8.360 nan 0.000 0.468 20 P HA 0.096 nan 4.420 nan 0.000 0.272 20 P C -0.327 177.039 177.300 0.111 0.000 1.230 20 P CA -0.177 62.982 63.100 0.099 0.000 0.788 20 P CB 0.817 32.596 31.700 0.131 0.000 0.949 21 R N 1.822 122.385 120.500 0.106 0.000 2.346 21 R HA 0.492 4.828 4.340 -0.007 0.000 0.311 21 R C -1.340 175.054 176.300 0.155 0.000 0.983 21 R CA -0.679 55.481 56.100 0.100 0.000 0.880 21 R CB 0.390 30.712 30.300 0.037 0.000 1.100 21 R HN 0.441 nan 8.270 nan 0.000 0.453 22 F N 6.044 126.004 119.950 0.017 0.000 2.493 22 F HA 0.547 5.071 4.527 -0.005 0.000 0.329 22 F C -1.257 174.540 175.800 -0.005 0.000 1.126 22 F CA -0.697 57.301 58.000 -0.004 0.000 0.937 22 F CB 0.994 39.983 39.000 -0.018 0.000 1.146 22 F HN 0.358 nan 8.300 nan 0.000 0.442 23 I N 5.471 125.600 120.570 -0.735 0.000 2.545 23 I HA 0.694 4.860 4.170 -0.007 0.000 0.292 23 I C -0.890 174.774 176.117 -0.755 0.000 1.040 23 I CA -0.935 60.057 61.300 -0.514 0.000 1.068 23 I CB 2.074 39.920 38.000 -0.256 0.000 1.251 23 I HN 0.737 nan 8.210 nan 0.000 0.424 24 A N 5.923 128.430 122.820 -0.522 0.000 2.356 24 A HA 0.878 5.194 4.320 -0.007 0.000 0.310 24 A C -0.866 176.617 177.584 -0.169 0.000 1.075 24 A CA -0.588 51.202 52.037 -0.411 0.000 0.746 24 A CB 1.608 19.954 19.000 -1.089 0.000 1.221 24 A HN 0.611 nan 8.150 nan 0.000 0.443 25 V N -0.227 119.722 119.914 0.059 0.000 2.789 25 V HA 0.993 5.109 4.120 -0.007 0.000 0.311 25 V C 0.048 176.199 176.094 0.095 0.000 1.073 25 V CA -0.138 62.187 62.300 0.040 0.000 0.921 25 V CB 1.529 33.392 31.823 0.067 0.000 1.009 25 V HN 1.474 nan 8.190 nan 0.000 0.426 26 G N 2.151 110.783 108.800 -0.280 0.000 2.513 26 G HA2 0.712 4.668 3.960 -0.007 0.000 0.317 26 G HA3 0.712 4.668 3.960 -0.007 0.000 0.317 26 G C -1.927 172.646 174.900 -0.546 0.000 1.277 26 G CA -0.672 44.018 45.100 -0.683 0.000 0.955 26 G HN 0.710 nan 8.290 nan 0.000 0.484 27 Y N 0.489 120.793 120.300 0.006 0.000 2.462 27 Y HA 0.530 5.076 4.550 -0.006 0.000 0.346 27 Y C -0.108 176.067 175.900 0.458 0.000 0.976 27 Y CA -0.854 57.460 58.100 0.357 0.000 1.044 27 Y CB 2.990 41.640 38.460 0.316 0.000 1.230 27 Y HN 0.369 nan 8.280 nan 0.000 0.455 28 V N 4.206 124.481 119.914 0.602 0.000 2.384 28 V HA 0.256 4.372 4.120 -0.007 0.000 0.287 28 V C -0.165 176.172 176.094 0.405 0.000 1.020 28 V CA -0.771 61.758 62.300 0.382 0.000 0.850 28 V CB 0.978 32.906 31.823 0.176 0.000 0.987 28 V HN 0.988 nan 8.190 nan 0.000 0.436 29 D N 3.234 123.830 120.400 0.326 0.000 3.740 29 D HA -0.253 4.383 4.640 -0.007 0.000 0.147 29 D C 0.534 177.025 176.300 0.318 0.000 0.885 29 D CA 1.814 55.978 54.000 0.273 0.000 1.051 29 D CB -0.256 40.711 40.800 0.277 0.000 0.480 29 D HN 0.698 nan 8.370 nan 0.000 0.469 30 D N 0.637 121.231 120.400 0.322 0.000 2.342 30 D HA 0.093 4.729 4.640 -0.007 0.000 0.221 30 D C -0.213 176.470 176.300 0.639 0.000 1.101 30 D CA 0.430 54.666 54.000 0.394 0.000 0.837 30 D CB 0.151 41.105 40.800 0.257 0.000 0.938 30 D HN 0.067 nan 8.370 nan 0.000 0.508 31 T N 1.234 116.165 114.554 0.629 0.000 2.753 31 T HA 0.140 4.486 4.350 -0.007 0.000 0.297 31 T C 0.207 175.082 174.700 0.292 0.000 0.981 31 T CA -0.437 61.960 62.100 0.496 0.000 0.956 31 T CB 1.868 71.050 68.868 0.525 0.000 0.936 31 T HN 0.009 nan 8.240 nan 0.000 0.463 32 Q N 2.634 122.379 119.800 -0.092 0.000 2.337 32 Q HA 0.250 4.586 4.340 -0.007 0.000 0.270 32 Q C 0.019 175.909 176.000 -0.185 0.000 1.002 32 Q CA 0.184 55.626 55.803 -0.602 0.000 0.888 32 Q CB 0.279 28.669 28.738 -0.580 0.000 1.222 32 Q HN 0.847 nan 8.270 nan 0.000 0.400 33 F N 2.048 121.773 119.950 -0.375 0.000 2.925 33 F HA 0.323 4.846 4.527 -0.007 0.000 0.359 33 F C -0.866 174.824 175.800 -0.184 0.000 1.038 33 F CA -0.431 57.332 58.000 -0.395 0.000 1.130 33 F CB 0.477 39.088 39.000 -0.649 0.000 1.093 33 F HN 0.227 nan 8.300 nan 0.000 0.561 34 V N -0.172 119.365 119.914 -0.627 0.000 3.114 34 V HA 0.744 4.860 4.120 -0.007 0.000 0.308 34 V C -1.031 174.959 176.094 -0.173 0.000 1.168 34 V CA -1.193 60.968 62.300 -0.233 0.000 1.015 34 V CB 1.932 33.688 31.823 -0.112 0.000 1.050 34 V HN 0.430 nan 8.190 nan 0.000 0.433 35 R N 1.754 122.244 120.500 -0.016 0.000 2.548 35 R HA 0.673 5.009 4.340 -0.007 0.000 0.280 35 R C -2.513 173.832 176.300 0.074 0.000 1.061 35 R CA -0.520 55.562 56.100 -0.030 0.000 0.915 35 R CB 2.239 32.493 30.300 -0.076 0.000 1.210 35 R HN 0.908 nan 8.270 nan 0.000 0.442 36 F N 3.444 123.294 119.950 -0.167 0.000 2.529 36 F HA 0.449 4.971 4.527 -0.007 0.000 0.320 36 F C -1.356 174.359 175.800 -0.142 0.000 1.118 36 F CA -0.570 57.363 58.000 -0.113 0.000 0.915 36 F CB 1.854 40.782 39.000 -0.120 0.000 1.161 36 F HN 0.503 nan 8.300 nan 0.000 0.445 37 D N 2.954 122.917 120.400 -0.730 0.000 2.620 37 D HA 0.169 4.805 4.640 -0.007 0.000 0.252 37 D C 0.412 176.293 176.300 -0.699 0.000 1.207 37 D CA -0.180 53.521 54.000 -0.499 0.000 0.884 37 D CB 2.004 42.631 40.800 -0.289 0.000 1.262 37 D HN 0.514 nan 8.370 nan 0.000 0.552 38 S N 2.503 117.989 115.700 -0.357 0.000 2.515 38 S HA -0.110 4.356 4.470 -0.007 0.000 0.231 38 S C 0.713 175.250 174.600 -0.104 0.000 0.987 38 S CA 0.103 58.215 58.200 -0.147 0.000 0.936 38 S CB -0.014 63.313 63.200 0.212 0.000 0.766 38 S HN 0.400 nan 8.310 nan 0.000 0.528 39 D N 2.128 122.457 120.400 -0.118 0.000 2.483 39 D HA 0.635 5.271 4.640 -0.007 0.000 0.220 39 D C -0.357 175.884 176.300 -0.097 0.000 1.173 39 D CA 0.158 54.113 54.000 -0.075 0.000 0.964 39 D CB 0.194 40.959 40.800 -0.058 0.000 1.046 39 D HN 0.521 nan 8.370 nan 0.000 0.517 40 A N 1.635 124.404 122.820 -0.084 0.000 2.590 40 A HA 0.574 4.890 4.320 -0.007 0.000 0.294 40 A C 0.638 178.192 177.584 -0.050 0.000 1.046 40 A CA -0.096 51.892 52.037 -0.081 0.000 0.684 40 A CB 0.397 19.322 19.000 -0.125 0.000 1.279 40 A HN 0.270 nan 8.150 nan 0.000 0.415 41 A N 0.555 123.353 122.820 -0.037 0.000 1.908 41 A HA 0.272 4.588 4.320 -0.007 0.000 0.218 41 A C 1.036 178.614 177.584 -0.010 0.000 1.181 41 A CA 2.223 54.248 52.037 -0.019 0.000 0.627 41 A CB -0.260 18.730 19.000 -0.017 0.000 0.818 41 A HN 1.523 nan 8.150 nan 0.000 0.445 42 S N 0.976 116.666 115.700 -0.018 0.000 2.279 42 S HA 0.416 4.882 4.470 -0.007 0.000 0.176 42 S C -2.949 171.646 174.600 -0.009 0.000 1.554 42 S CA -1.089 57.112 58.200 0.002 0.000 1.242 42 S CB 1.236 64.439 63.200 0.004 0.000 1.163 42 S HN 0.372 nan 8.310 nan 0.000 0.449 43 P HA 0.533 nan 4.420 nan 0.000 0.276 43 P C -0.478 176.877 177.300 0.090 0.000 1.230 43 P CA -0.533 62.500 63.100 -0.112 0.000 0.776 43 P CB 0.742 32.254 31.700 -0.313 0.000 0.888 44 R N 0.759 121.293 120.500 0.057 0.000 2.744 44 R HA 0.495 4.831 4.340 -0.007 0.000 0.279 44 R C -0.306 176.183 176.300 0.316 0.000 0.977 44 R CA -0.555 55.681 56.100 0.228 0.000 0.906 44 R CB 0.790 31.146 30.300 0.093 0.000 1.197 44 R HN 0.306 nan 8.270 nan 0.000 0.463 45 T N 2.476 117.344 114.554 0.522 0.000 2.928 45 T HA 0.179 4.525 4.350 -0.007 0.000 0.305 45 T C -0.226 174.630 174.700 0.260 0.000 1.035 45 T CA 0.079 62.496 62.100 0.528 0.000 1.145 45 T CB 0.201 69.452 68.868 0.639 0.000 0.963 45 T HN 0.328 nan 8.240 nan 0.000 0.545 46 E N 3.444 123.738 120.200 0.156 0.000 2.244 46 E HA 0.373 4.719 4.350 -0.007 0.000 0.266 46 E C -2.459 174.134 176.600 -0.012 0.000 0.914 46 E CA -2.429 53.930 56.400 -0.068 0.000 0.794 46 E CB 1.659 31.311 29.700 -0.080 0.000 1.210 46 E HN 0.359 nan 8.360 nan 0.000 0.414 47 P HA 0.182 nan 4.420 nan 0.000 0.278 47 P C -0.190 177.076 177.300 -0.056 0.000 1.238 47 P CA -0.314 62.796 63.100 0.016 0.000 0.794 47 P CB 1.226 32.883 31.700 -0.071 0.000 0.955 48 R N 0.279 120.731 120.500 -0.079 0.000 2.544 48 R HA 0.438 4.774 4.340 -0.007 0.000 0.303 48 R C 0.122 176.316 176.300 -0.178 0.000 0.939 48 R CA -0.076 55.946 56.100 -0.130 0.000 1.102 48 R CB 0.907 31.115 30.300 -0.153 0.000 1.440 48 R HN 0.579 nan 8.270 nan 0.000 0.532 49 A N 1.307 123.953 122.820 -0.290 0.000 2.435 49 A HA 0.600 4.916 4.320 -0.007 0.000 0.304 49 A C -2.078 175.228 177.584 -0.463 0.000 1.064 49 A CA -1.293 50.469 52.037 -0.460 0.000 0.727 49 A CB 1.816 20.306 19.000 -0.850 0.000 1.284 49 A HN -0.192 nan 8.150 nan 0.000 0.415 50 P HA -0.149 nan 4.420 nan 0.000 0.216 50 P C 1.281 178.552 177.300 -0.048 0.000 1.150 50 P CA 1.546 64.580 63.100 -0.110 0.000 0.837 50 P CB -0.196 31.503 31.700 -0.001 0.000 0.786 51 W N -0.633 120.703 121.300 0.060 0.000 2.825 51 W HA 0.084 4.740 4.660 -0.007 0.000 0.243 51 W C 1.177 177.743 176.519 0.078 0.000 1.293 51 W CA -0.306 57.071 57.345 0.054 0.000 1.403 51 W CB -1.169 28.303 29.460 0.020 0.000 1.134 51 W HN -0.118 nan 8.180 nan 0.000 0.666 52 I N 1.445 121.993 120.570 -0.037 0.000 3.427 52 I HA -0.005 4.161 4.170 -0.007 0.000 0.288 52 I C 2.170 178.484 176.117 0.329 0.000 1.249 52 I CA 0.794 62.170 61.300 0.127 0.000 1.421 52 I CB -0.215 37.792 38.000 0.011 0.000 1.086 52 I HN -0.150 nan 8.210 nan 0.000 0.448 53 E N 0.411 120.757 120.200 0.243 0.000 2.209 53 E HA -0.291 4.055 4.350 -0.007 0.000 0.196 53 E C 1.855 178.630 176.600 0.293 0.000 0.993 53 E CA 1.340 57.897 56.400 0.263 0.000 0.819 53 E CB -0.154 29.610 29.700 0.107 0.000 0.745 53 E HN 0.699 nan 8.360 nan 0.000 0.477 54 Q N 1.017 120.960 119.800 0.238 0.000 2.437 54 Q HA -0.068 4.268 4.340 -0.007 0.000 0.210 54 Q C 0.039 176.165 176.000 0.211 0.000 0.972 54 Q CA 0.621 56.543 55.803 0.199 0.000 0.903 54 Q CB -0.018 28.815 28.738 0.159 0.000 0.967 54 Q HN 0.060 nan 8.270 nan 0.000 0.486 55 E N 1.933 122.270 120.200 0.228 0.000 2.344 55 E HA 0.194 4.540 4.350 -0.007 0.000 0.270 55 E C 0.297 177.093 176.600 0.327 0.000 1.021 55 E CA 0.432 56.890 56.400 0.097 0.000 0.887 55 E CB 0.799 30.203 29.700 -0.492 0.000 0.997 55 E HN 0.360 nan 8.360 nan 0.000 0.429 56 G N 2.966 111.917 108.800 0.252 0.000 2.684 56 G HA2 0.120 4.076 3.960 -0.007 0.000 0.255 56 G HA3 0.120 4.076 3.960 -0.007 0.000 0.255 56 G C -1.624 173.536 174.900 0.432 0.000 1.219 56 G CA -0.942 44.341 45.100 0.305 0.000 0.901 56 G HN 0.296 nan 8.290 nan 0.000 0.548 57 P HA -0.053 nan 4.420 nan 0.000 0.222 57 P C 1.743 179.221 177.300 0.298 0.000 1.147 57 P CA 1.121 64.455 63.100 0.390 0.000 0.790 57 P CB 0.224 32.063 31.700 0.231 0.000 0.780 58 E N -0.739 119.594 120.200 0.222 0.000 2.106 58 E HA -0.236 4.110 4.350 -0.007 0.000 0.192 58 E C 1.982 178.653 176.600 0.120 0.000 0.984 58 E CA 1.284 57.775 56.400 0.152 0.000 0.806 58 E CB -1.568 28.216 29.700 0.141 0.000 0.750 58 E HN 0.334 nan 8.360 nan 0.000 0.458 59 Y N 0.653 120.942 120.300 -0.018 0.000 2.200 59 Y HA -0.178 4.368 4.550 -0.007 0.000 0.290 59 Y C 1.951 177.670 175.900 -0.302 0.000 1.137 59 Y CA 1.742 59.709 58.100 -0.220 0.000 1.163 59 Y CB -0.508 37.738 38.460 -0.356 0.000 0.988 59 Y HN -0.040 nan 8.280 nan 0.000 0.518 60 W N 0.557 121.926 121.300 0.116 0.000 2.381 60 W HA -0.126 4.529 4.660 -0.007 0.000 0.301 60 W C 2.282 178.760 176.519 -0.069 0.000 1.205 60 W CA 1.398 58.753 57.345 0.017 0.000 1.285 60 W CB -0.639 28.900 29.460 0.132 0.000 1.133 60 W HN 0.131 nan 8.180 nan 0.000 0.521 61 D N -0.074 120.421 120.400 0.159 0.000 2.117 61 D HA -0.145 4.491 4.640 -0.007 0.000 0.198 61 D C 2.125 178.375 176.300 -0.084 0.000 0.982 61 D CA 1.327 55.359 54.000 0.054 0.000 0.828 61 D CB -0.009 40.830 40.800 0.065 0.000 0.967 61 D HN -0.048 nan 8.370 nan 0.000 0.464 62 R N 0.081 120.488 120.500 -0.155 0.000 2.083 62 R HA -0.101 4.235 4.340 -0.007 0.000 0.237 62 R C 2.247 178.293 176.300 -0.424 0.000 1.137 62 R CA 1.252 57.199 56.100 -0.255 0.000 0.951 62 R CB -0.425 29.725 30.300 -0.249 0.000 0.851 62 R HN 0.366 nan 8.270 nan 0.000 0.434 63 N N -0.192 118.185 118.700 -0.540 0.000 2.036 63 N HA -0.155 4.581 4.740 -0.007 0.000 0.195 63 N C 1.700 176.790 175.510 -0.701 0.000 1.037 63 N CA 2.030 54.646 53.050 -0.724 0.000 0.855 63 N CB -0.267 37.922 38.487 -0.496 0.000 1.033 63 N HN 0.206 nan 8.380 nan 0.000 0.423 64 T N 1.838 116.234 114.554 -0.262 0.000 2.746 64 T HA -0.101 4.245 4.350 -0.007 0.000 0.267 64 T C 1.864 176.403 174.700 -0.268 0.000 1.039 64 T CA 1.006 63.030 62.100 -0.126 0.000 1.142 64 T CB -0.103 68.832 68.868 0.110 0.000 0.866 64 T HN 0.213 nan 8.240 nan 0.000 0.444 65 Q N 0.368 120.019 119.800 -0.248 0.000 2.167 65 Q HA 0.105 4.441 4.340 -0.007 0.000 0.202 65 Q C 2.365 178.169 176.000 -0.326 0.000 0.970 65 Q CA 0.927 56.596 55.803 -0.225 0.000 0.855 65 Q CB -0.512 28.130 28.738 -0.160 0.000 0.911 65 Q HN 0.540 nan 8.270 nan 0.000 0.438 66 I N -0.087 120.186 120.570 -0.494 0.000 2.202 66 I HA -0.252 3.914 4.170 -0.007 0.000 0.242 66 I C 1.731 177.531 176.117 -0.528 0.000 1.091 66 I CA 0.995 61.971 61.300 -0.540 0.000 1.368 66 I CB -0.210 37.363 38.000 -0.711 0.000 1.058 66 I HN 0.045 nan 8.210 nan 0.000 0.410 67 F N 1.131 120.723 119.950 -0.597 0.000 2.146 67 F HA -0.135 4.389 4.527 -0.005 0.000 0.298 67 F C 2.398 177.666 175.800 -0.887 0.000 1.096 67 F CA 1.055 58.502 58.000 -0.922 0.000 1.275 67 F CB -1.072 37.027 39.000 -1.502 0.000 1.008 67 F HN -0.069 nan 8.300 nan 0.000 0.480 68 K N -0.388 119.733 120.400 -0.465 0.000 2.097 68 K HA -0.117 4.199 4.320 -0.007 0.000 0.206 68 K C 1.975 178.464 176.600 -0.185 0.000 1.049 68 K CA 1.850 58.044 56.287 -0.154 0.000 0.933 68 K CB -0.553 31.930 32.500 -0.027 0.000 0.717 68 K HN 0.203 nan 8.250 nan 0.000 0.442 69 T N 1.318 115.732 114.554 -0.233 0.000 2.812 69 T HA -0.063 4.283 4.350 -0.007 0.000 0.264 69 T C 1.498 176.059 174.700 -0.233 0.000 1.042 69 T CA 1.121 63.108 62.100 -0.188 0.000 1.140 69 T CB -0.223 68.546 68.868 -0.165 0.000 0.870 69 T HN 0.177 nan 8.240 nan 0.000 0.445 70 N N 1.058 119.522 118.700 -0.394 0.000 2.205 70 N HA -0.077 4.659 4.740 -0.007 0.000 0.186 70 N C 1.996 177.083 175.510 -0.704 0.000 1.015 70 N CA 1.194 53.910 53.050 -0.557 0.000 0.862 70 N CB -0.826 37.005 38.487 -1.094 0.000 0.986 70 N HN 0.346 nan 8.380 nan 0.000 0.429 71 T N 1.955 116.079 114.554 -0.717 0.000 2.720 71 T HA -0.193 4.153 4.350 -0.007 0.000 0.268 71 T C 1.958 176.602 174.700 -0.093 0.000 1.037 71 T CA 1.587 63.486 62.100 -0.334 0.000 1.144 71 T CB -0.169 68.671 68.868 -0.046 0.000 0.864 71 T HN 0.569 nan 8.240 nan 0.000 0.444 72 Q N 1.057 120.807 119.800 -0.084 0.000 2.083 72 Q HA -0.094 4.242 4.340 -0.007 0.000 0.198 72 Q C 2.460 178.459 176.000 -0.002 0.000 0.969 72 Q CA 1.816 57.604 55.803 -0.025 0.000 0.838 72 Q CB -1.019 27.701 28.738 -0.030 0.000 0.900 72 Q HN 0.631 nan 8.270 nan 0.000 0.436 73 T N -1.678 112.875 114.554 -0.003 0.000 2.777 73 T HA -0.146 4.200 4.350 -0.007 0.000 0.266 73 T C 1.563 176.282 174.700 0.031 0.000 1.040 73 T CA 0.956 63.060 62.100 0.007 0.000 1.141 73 T CB -0.607 68.252 68.868 -0.015 0.000 0.868 73 T HN 0.313 nan 8.240 nan 0.000 0.444 74 Y N 1.858 122.125 120.300 -0.055 0.000 2.421 74 Y HA 0.159 4.704 4.550 -0.007 0.000 0.292 74 Y C 2.819 178.755 175.900 0.060 0.000 1.136 74 Y CA 0.473 58.602 58.100 0.048 0.000 1.255 74 Y CB -0.444 38.099 38.460 0.138 0.000 0.991 74 Y HN 0.232 nan 8.280 nan 0.000 0.552 75 R N 0.781 121.375 120.500 0.157 0.000 2.075 75 R HA -0.192 4.144 4.340 -0.007 0.000 0.232 75 R C 2.145 178.469 176.300 0.041 0.000 1.126 75 R CA 1.818 57.978 56.100 0.100 0.000 0.963 75 R CB -0.324 30.020 30.300 0.073 0.000 0.858 75 R HN 0.419 nan 8.270 nan 0.000 0.435 76 E N 0.069 120.274 120.200 0.008 0.000 2.077 76 E HA -0.141 4.205 4.350 -0.007 0.000 0.193 76 E C 1.798 178.356 176.600 -0.069 0.000 0.989 76 E CA 1.545 57.926 56.400 -0.032 0.000 0.800 76 E CB 0.027 29.705 29.700 -0.036 0.000 0.746 76 E HN 0.327 nan 8.360 nan 0.000 0.452 77 S N 0.791 116.444 115.700 -0.078 0.000 2.370 77 S HA -0.167 4.299 4.470 -0.007 0.000 0.226 77 S C 1.960 176.479 174.600 -0.135 0.000 1.033 77 S CA 1.005 59.131 58.200 -0.124 0.000 1.011 77 S CB -0.242 62.844 63.200 -0.189 0.000 0.852 77 S HN 0.260 nan 8.310 nan 0.000 0.457 78 L N 0.770 121.972 121.223 -0.036 0.000 2.017 78 L HA -0.117 4.219 4.340 -0.007 0.000 0.208 78 L C 2.700 179.521 176.870 -0.081 0.000 1.073 78 L CA 1.411 56.248 54.840 -0.004 0.000 0.745 78 L CB -0.382 41.745 42.059 0.114 0.000 0.894 78 L HN 0.228 nan 8.230 nan 0.000 0.432 79 R N 0.092 120.545 120.500 -0.078 0.000 2.105 79 R HA -0.175 4.161 4.340 -0.007 0.000 0.239 79 R C 2.151 178.310 176.300 -0.236 0.000 1.135 79 R CA 1.640 57.674 56.100 -0.111 0.000 0.967 79 R CB -0.086 30.170 30.300 -0.073 0.000 0.861 79 R HN 0.374 nan 8.270 nan 0.000 0.442 80 N N 0.439 118.954 118.700 -0.309 0.000 2.043 80 N HA -0.170 4.566 4.740 -0.007 0.000 0.193 80 N C 1.553 176.455 175.510 -1.013 0.000 1.037 80 N CA 1.055 53.757 53.050 -0.580 0.000 0.851 80 N CB -0.362 37.865 38.487 -0.435 0.000 1.027 80 N HN 0.136 nan 8.380 nan 0.000 0.422 81 L N 1.671 122.453 121.223 -0.734 0.000 2.017 81 L HA -0.123 4.213 4.340 -0.007 0.000 0.208 81 L C 2.359 178.977 176.870 -0.419 0.000 1.073 81 L CA 1.489 55.896 54.840 -0.722 0.000 0.745 81 L CB -1.165 40.307 42.059 -0.978 0.000 0.894 81 L HN 0.396 nan 8.230 nan 0.000 0.432 82 R N -0.787 119.549 120.500 -0.274 0.000 2.189 82 R HA -0.037 4.299 4.340 -0.007 0.000 0.223 82 R C 2.085 178.315 176.300 -0.116 0.000 1.092 82 R CA 1.196 57.221 56.100 -0.124 0.000 0.989 82 R CB -0.911 29.326 30.300 -0.106 0.000 0.876 82 R HN 0.258 nan 8.270 nan 0.000 0.457 83 G N 0.682 109.336 108.800 -0.244 0.000 2.402 83 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.216 83 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.216 83 G C 0.696 175.520 174.900 -0.126 0.000 1.162 83 G CA 0.372 45.351 45.100 -0.201 0.000 0.777 83 G HN 0.297 nan 8.290 nan 0.000 0.539 84 Y N -0.645 119.536 120.300 -0.199 0.000 2.352 84 Y HA 0.076 4.622 4.550 -0.007 0.000 0.292 84 Y C 1.607 177.264 175.900 -0.405 0.000 1.136 84 Y CA -0.137 57.751 58.100 -0.353 0.000 1.227 84 Y CB -0.460 37.662 38.460 -0.564 0.000 0.991 84 Y HN 0.277 nan 8.280 nan 0.000 0.545 85 Y N -0.287 120.074 120.300 0.102 0.000 2.555 85 Y HA 0.191 4.739 4.550 -0.003 0.000 0.259 85 Y C 0.234 176.161 175.900 0.045 0.000 1.179 85 Y CA -1.196 56.956 58.100 0.086 0.000 1.230 85 Y CB -0.851 37.680 38.460 0.118 0.000 1.146 85 Y HN 0.047 nan 8.280 nan 0.000 0.526 86 N N 0.687 119.457 118.700 0.117 0.000 2.710 86 N HA -0.254 4.482 4.740 -0.007 0.000 0.249 86 N C -0.691 174.866 175.510 0.078 0.000 1.059 86 N CA 0.853 53.947 53.050 0.074 0.000 0.720 86 N CB -1.097 37.430 38.487 0.067 0.000 0.983 86 N HN 0.512 nan 8.380 nan 0.000 0.544 87 Q N -0.205 119.639 119.800 0.074 0.000 2.259 87 Q HA 0.493 4.829 4.340 -0.007 0.000 0.246 87 Q C 0.507 176.546 176.000 0.065 0.000 0.920 87 Q CA -0.541 55.304 55.803 0.072 0.000 0.895 87 Q CB 1.119 29.861 28.738 0.006 0.000 1.220 87 Q HN 0.425 nan 8.270 nan 0.000 0.439 88 S N 0.688 116.445 115.700 0.094 0.000 2.655 88 S HA 0.107 4.573 4.470 -0.007 0.000 0.265 88 S C 0.771 175.430 174.600 0.100 0.000 1.240 88 S CA -0.694 57.553 58.200 0.078 0.000 0.986 88 S CB 0.813 64.052 63.200 0.066 0.000 0.985 88 S HN 0.628 nan 8.310 nan 0.000 0.562 89 E N 0.600 120.841 120.200 0.070 0.000 2.150 89 E HA 0.026 4.372 4.350 -0.007 0.000 0.193 89 E C 1.112 177.756 176.600 0.073 0.000 0.985 89 E CA 0.907 57.348 56.400 0.069 0.000 0.814 89 E CB -0.650 29.076 29.700 0.043 0.000 0.752 89 E HN 0.741 nan 8.360 nan 0.000 0.466 90 A N 1.162 124.017 122.820 0.059 0.000 2.386 90 A HA 0.472 4.788 4.320 -0.007 0.000 0.248 90 A C 0.734 178.347 177.584 0.048 0.000 1.082 90 A CA 0.607 52.669 52.037 0.041 0.000 0.789 90 A CB 0.233 19.250 19.000 0.028 0.000 1.025 90 A HN 0.245 nan 8.150 nan 0.000 0.490 91 G N 0.582 109.379 108.800 -0.006 0.000 3.039 91 G HA2 0.176 4.132 3.960 -0.007 0.000 0.686 91 G HA3 0.176 4.132 3.960 -0.007 0.000 0.686 91 G C -0.344 174.453 174.900 -0.172 0.000 1.066 91 G CA -0.269 44.773 45.100 -0.098 0.000 0.774 91 G HN 1.326 nan 8.290 nan 0.000 0.591 92 S N 3.126 118.664 115.700 -0.270 0.000 2.537 92 S HA 0.766 5.232 4.470 -0.007 0.000 0.275 92 S C 0.094 174.392 174.600 -0.502 0.000 1.272 92 S CA -0.667 57.394 58.200 -0.232 0.000 1.050 92 S CB 1.061 64.180 63.200 -0.136 0.000 0.961 92 S HN 0.650 nan 8.310 nan 0.000 0.496 93 H N 0.856 119.923 119.070 -0.005 0.000 2.894 93 H HA 0.622 5.175 4.556 -0.005 0.000 0.368 93 H C -0.828 174.500 175.328 0.000 0.000 1.181 93 H CA -0.734 55.279 56.048 -0.059 0.000 1.146 93 H CB 2.041 31.811 29.762 0.013 0.000 1.839 93 H HN 0.538 nan 8.280 nan 0.000 0.557 94 I N 1.985 122.599 120.570 0.073 0.000 2.610 94 I HA 0.302 4.468 4.170 -0.007 0.000 0.289 94 I C -1.276 174.970 176.117 0.214 0.000 1.163 94 I CA -0.570 60.806 61.300 0.126 0.000 1.044 94 I CB 1.353 39.383 38.000 0.050 0.000 1.251 94 I HN 0.399 nan 8.210 nan 0.000 0.424 95 I N 7.203 127.961 120.570 0.314 0.000 2.342 95 I HA 0.324 4.490 4.170 -0.007 0.000 0.291 95 I C -0.345 175.960 176.117 0.314 0.000 1.010 95 I CA -0.284 61.232 61.300 0.359 0.000 1.308 95 I CB 1.426 39.675 38.000 0.414 0.000 1.400 95 I HN 0.540 nan 8.210 nan 0.000 0.488 96 Q N 6.171 126.145 119.800 0.290 0.000 2.365 96 Q HA 0.654 4.990 4.340 -0.007 0.000 0.269 96 Q C -0.800 175.393 176.000 0.322 0.000 1.061 96 Q CA -0.914 55.053 55.803 0.272 0.000 0.816 96 Q CB 3.154 32.013 28.738 0.202 0.000 1.325 96 Q HN 0.475 nan 8.270 nan 0.000 0.446 97 R N 2.276 122.969 120.500 0.323 0.000 2.621 97 R HA 0.613 4.949 4.340 -0.007 0.000 0.284 97 R C -1.587 174.789 176.300 0.126 0.000 0.998 97 R CA -0.336 55.942 56.100 0.297 0.000 0.895 97 R CB 1.361 31.910 30.300 0.414 0.000 1.195 97 R HN 0.646 nan 8.270 nan 0.000 0.450 98 M N 4.783 124.434 119.600 0.085 0.000 2.395 98 M HA 0.468 4.944 4.480 -0.007 0.000 0.307 98 M C -1.394 174.913 176.300 0.011 0.000 1.091 98 M CA -1.023 54.170 55.300 -0.178 0.000 0.919 98 M CB 2.045 34.499 32.600 -0.243 0.000 1.662 98 M HN 0.623 nan 8.290 nan 0.000 0.440 99 Y N -0.342 119.873 120.300 -0.142 0.000 2.625 99 Y HA 0.998 5.544 4.550 -0.007 0.000 0.338 99 Y C -0.414 175.552 175.900 0.109 0.000 1.123 99 Y CA -0.692 57.433 58.100 0.042 0.000 1.046 99 Y CB 1.535 40.035 38.460 0.067 0.000 1.299 99 Y HN 1.016 nan 8.280 nan 0.000 0.464 100 G N -0.523 108.555 108.800 0.465 0.000 2.352 100 G HA2 0.415 4.371 3.960 -0.007 0.000 0.283 100 G HA3 0.415 4.371 3.960 -0.007 0.000 0.283 100 G C -1.679 173.442 174.900 0.369 0.000 1.308 100 G CA -0.499 44.843 45.100 0.404 0.000 0.892 100 G HN 1.622 nan 8.290 nan 0.000 0.504 101 c N -0.672 118.098 118.600 0.283 0.000 2.563 101 c HA 0.857 5.423 4.570 -0.007 0.000 0.314 101 c C -1.190 173.021 174.090 0.201 0.000 1.199 101 c CA -1.334 55.131 56.329 0.226 0.000 1.564 101 c CB 1.511 44.103 42.510 0.137 0.000 2.173 101 c HN 0.672 nan 8.230 nan 0.000 0.485 102 D N 2.354 122.867 120.400 0.189 0.000 2.256 102 D HA 0.669 5.305 4.640 -0.007 0.000 0.240 102 D C -0.273 176.085 176.300 0.096 0.000 1.062 102 D CA 0.028 54.117 54.000 0.148 0.000 0.832 102 D CB 1.624 42.529 40.800 0.174 0.000 1.135 102 D HN 0.595 nan 8.370 nan 0.000 0.484 103 L N 0.815 122.092 121.223 0.090 0.000 2.334 103 L HA 0.717 5.053 4.340 -0.007 0.000 0.272 103 L C 1.222 178.119 176.870 0.045 0.000 1.020 103 L CA -0.956 53.922 54.840 0.065 0.000 0.812 103 L CB 1.689 43.794 42.059 0.078 0.000 1.264 103 L HN 0.320 nan 8.230 nan 0.000 0.439 104 G N 0.144 108.958 108.800 0.024 0.000 2.583 104 G HA2 0.400 4.356 3.960 -0.007 0.000 0.280 104 G HA3 0.400 4.356 3.960 -0.007 0.000 0.280 104 G C -2.084 172.818 174.900 0.003 0.000 1.376 104 G CA -0.998 44.104 45.100 0.003 0.000 1.043 104 G HN 0.419 nan 8.290 nan 0.000 0.538 105 P HA -0.099 nan 4.420 nan 0.000 0.217 105 P C 0.943 178.249 177.300 0.011 0.000 1.148 105 P CA 1.750 64.846 63.100 -0.006 0.000 0.828 105 P CB 0.029 31.720 31.700 -0.014 0.000 0.783 106 D N -2.524 117.880 120.400 0.006 0.000 2.317 106 D HA 0.083 4.719 4.640 -0.007 0.000 0.211 106 D C 1.479 177.783 176.300 0.007 0.000 0.966 106 D CA 0.981 54.984 54.000 0.004 0.000 0.876 106 D CB -0.920 39.879 40.800 -0.003 0.000 0.927 106 D HN 0.225 nan 8.370 nan 0.000 0.519 107 G N -0.428 108.384 108.800 0.019 0.000 2.175 107 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.244 107 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.244 107 G C 0.202 175.105 174.900 0.005 0.000 0.982 107 G CA -0.280 44.830 45.100 0.017 0.000 0.641 107 G HN 0.324 nan 8.290 nan 0.000 0.527 108 R N -0.466 120.036 120.500 0.003 0.000 2.540 108 R HA 0.693 5.029 4.340 -0.007 0.000 0.287 108 R C 0.354 176.656 176.300 0.003 0.000 0.980 108 R CA -0.947 55.151 56.100 -0.004 0.000 0.966 108 R CB 1.090 31.384 30.300 -0.010 0.000 1.106 108 R HN 0.371 nan 8.270 nan 0.000 0.480 109 L N 3.499 124.721 121.223 -0.001 0.000 2.615 109 L HA 0.010 4.346 4.340 -0.007 0.000 0.271 109 L C 0.084 176.955 176.870 0.001 0.000 1.183 109 L CA 0.762 55.605 54.840 0.005 0.000 0.933 109 L CB 0.062 42.118 42.059 -0.005 0.000 1.199 109 L HN 0.754 nan 8.230 nan 0.000 0.487 110 L N 4.933 126.163 121.223 0.011 0.000 2.071 110 L HA 0.162 4.498 4.340 -0.007 0.000 0.201 110 L C 1.000 177.861 176.870 -0.015 0.000 1.076 110 L CA 0.739 55.581 54.840 0.003 0.000 0.755 110 L CB -0.070 41.998 42.059 0.015 0.000 0.915 110 L HN 0.803 nan 8.230 nan 0.000 0.445 111 R N -1.037 119.454 120.500 -0.015 0.000 2.739 111 R HA 0.584 4.920 4.340 -0.007 0.000 0.271 111 R C -0.868 175.349 176.300 -0.138 0.000 1.010 111 R CA -0.663 55.377 56.100 -0.101 0.000 0.897 111 R CB 1.312 31.516 30.300 -0.160 0.000 1.236 111 R HN -0.045 nan 8.270 nan 0.000 0.466 112 G N 0.749 109.421 108.800 -0.213 0.000 2.454 112 G HA2 0.578 4.534 3.960 -0.007 0.000 0.329 112 G HA3 0.578 4.534 3.960 -0.007 0.000 0.329 112 G C -1.156 173.550 174.900 -0.324 0.000 1.177 112 G CA -0.531 44.492 45.100 -0.129 0.000 0.951 112 G HN 0.574 nan 8.290 nan 0.000 0.485 113 H N -0.106 119.040 119.070 0.126 0.000 2.771 113 H HA 0.425 4.978 4.556 -0.006 0.000 0.361 113 H C -1.637 173.810 175.328 0.198 0.000 1.108 113 H CA -0.526 55.602 56.048 0.132 0.000 1.201 113 H CB 2.932 32.760 29.762 0.110 0.000 1.681 113 H HN 0.607 nan 8.280 nan 0.000 0.534 114 D N 2.363 122.949 120.400 0.311 0.000 2.365 114 D HA 0.138 4.774 4.640 -0.007 0.000 0.235 114 D C -1.040 175.501 176.300 0.401 0.000 1.368 114 D CA -0.368 53.847 54.000 0.357 0.000 1.001 114 D CB 1.027 42.020 40.800 0.322 0.000 1.364 114 D HN 0.340 nan 8.370 nan 0.000 0.577 115 Q N 1.473 121.486 119.800 0.355 0.000 2.345 115 Q HA 0.739 5.075 4.340 -0.007 0.000 0.268 115 Q C -0.901 175.313 176.000 0.358 0.000 1.054 115 Q CA -1.110 54.896 55.803 0.338 0.000 0.835 115 Q CB 2.369 31.259 28.738 0.254 0.000 1.339 115 Q HN 0.302 nan 8.270 nan 0.000 0.447 116 S N 0.345 116.270 115.700 0.376 0.000 2.536 116 S HA 0.812 5.278 4.470 -0.007 0.000 0.287 116 S C -1.312 173.505 174.600 0.362 0.000 1.101 116 S CA -0.695 57.739 58.200 0.390 0.000 0.950 116 S CB 1.887 65.372 63.200 0.475 0.000 1.056 116 S HN 0.698 nan 8.310 nan 0.000 0.481 117 A N 1.801 124.816 122.820 0.325 0.000 2.413 117 A HA 0.815 5.131 4.320 -0.007 0.000 0.307 117 A C -1.970 175.795 177.584 0.302 0.000 1.087 117 A CA -0.542 51.677 52.037 0.303 0.000 0.750 117 A CB 1.145 20.275 19.000 0.218 0.000 1.296 117 A HN 0.747 nan 8.150 nan 0.000 0.423 118 Y N 0.987 121.349 120.300 0.104 0.000 2.364 118 Y HA 0.433 4.981 4.550 -0.003 0.000 0.340 118 Y C -0.218 175.699 175.900 0.028 0.000 0.975 118 Y CA -0.909 57.191 58.100 0.001 0.000 1.089 118 Y CB 1.190 39.554 38.460 -0.160 0.000 1.192 118 Y HN 0.886 nan 8.280 nan 0.000 0.454 119 D N 4.429 124.576 120.400 -0.421 0.000 2.701 119 D HA -0.190 4.446 4.640 -0.007 0.000 0.235 119 D C 1.180 177.402 176.300 -0.130 0.000 1.155 119 D CA 1.989 55.782 54.000 -0.345 0.000 0.649 119 D CB -1.137 39.359 40.800 -0.506 0.000 1.050 119 D HN 1.230 nan 8.370 nan 0.000 0.425 120 G N -0.409 108.371 108.800 -0.034 0.000 2.179 120 G HA2 -0.351 3.604 3.960 -0.007 0.000 0.260 120 G HA3 -0.351 3.604 3.960 -0.007 0.000 0.260 120 G C 0.214 175.139 174.900 0.041 0.000 0.977 120 G CA 0.858 45.963 45.100 0.009 0.000 0.641 120 G HN 0.773 nan 8.290 nan 0.000 0.533 121 K N 0.323 120.762 120.400 0.066 0.000 2.316 121 K HA 0.594 4.910 4.320 -0.007 0.000 0.251 121 K C -0.964 175.741 176.600 0.175 0.000 0.934 121 K CA -1.031 55.316 56.287 0.100 0.000 0.802 121 K CB 1.823 34.365 32.500 0.071 0.000 1.171 121 K HN -0.120 nan 8.250 nan 0.000 0.426 122 D N 2.105 122.601 120.400 0.160 0.000 2.877 122 D HA -0.155 4.481 4.640 -0.007 0.000 0.220 122 D C -0.275 176.175 176.300 0.249 0.000 1.089 122 D CA 0.872 54.986 54.000 0.189 0.000 0.811 122 D CB 0.166 41.046 40.800 0.134 0.000 1.162 122 D HN 0.653 nan 8.370 nan 0.000 0.513 123 Y N 3.075 123.458 120.300 0.139 0.000 2.697 123 Y HA 0.375 4.920 4.550 -0.007 0.000 0.268 123 Y C 0.162 176.097 175.900 0.058 0.000 1.092 123 Y CA -0.045 58.128 58.100 0.121 0.000 1.304 123 Y CB 0.702 39.260 38.460 0.162 0.000 1.446 123 Y HN 0.424 nan 8.280 nan 0.000 0.491 124 I N 1.019 121.663 120.570 0.124 0.000 2.752 124 I HA 0.676 4.842 4.170 -0.007 0.000 0.295 124 I C -1.776 174.514 176.117 0.288 0.000 1.219 124 I CA -1.002 60.319 61.300 0.034 0.000 1.030 124 I CB 2.031 39.875 38.000 -0.261 0.000 1.259 124 I HN 0.167 nan 8.210 nan 0.000 0.423 125 A N 6.353 129.392 122.820 0.365 0.000 2.449 125 A HA 0.653 4.969 4.320 -0.007 0.000 0.302 125 A C -1.686 176.202 177.584 0.506 0.000 1.048 125 A CA -0.541 51.752 52.037 0.427 0.000 0.708 125 A CB 1.678 20.836 19.000 0.264 0.000 1.274 125 A HN 0.629 nan 8.150 nan 0.000 0.410 126 L N 2.205 123.653 121.223 0.375 0.000 2.361 126 L HA 0.239 4.575 4.340 -0.007 0.000 0.278 126 L C 0.350 177.178 176.870 -0.069 0.000 1.113 126 L CA 0.350 55.127 54.840 -0.107 0.000 0.849 126 L CB -0.313 41.609 42.059 -0.227 0.000 1.155 126 L HN 0.788 nan 8.230 nan 0.000 0.452 127 N N 3.075 121.692 118.700 -0.139 0.000 2.371 127 N HA -0.030 4.706 4.740 -0.007 0.000 0.243 127 N C 0.739 176.185 175.510 -0.108 0.000 1.287 127 N CA 0.143 53.145 53.050 -0.080 0.000 0.911 127 N CB 0.449 38.892 38.487 -0.074 0.000 1.142 127 N HN 0.758 nan 8.380 nan 0.000 0.451 128 E N 0.645 120.798 120.200 -0.078 0.000 2.118 128 E HA -0.273 4.073 4.350 -0.007 0.000 0.195 128 E C 0.866 177.407 176.600 -0.098 0.000 0.992 128 E CA 1.623 57.967 56.400 -0.094 0.000 0.804 128 E CB 0.020 29.680 29.700 -0.066 0.000 0.741 128 E HN 0.671 nan 8.360 nan 0.000 0.458 129 D N 0.389 120.735 120.400 -0.090 0.000 2.309 129 D HA -0.220 4.416 4.640 -0.007 0.000 0.212 129 D C 1.061 177.295 176.300 -0.111 0.000 0.968 129 D CA 0.877 54.825 54.000 -0.087 0.000 0.882 129 D CB -0.374 40.381 40.800 -0.074 0.000 0.918 129 D HN 0.451 nan 8.370 nan 0.000 0.503 130 L N -0.752 120.379 121.223 -0.153 0.000 4.089 130 L HA -0.240 4.096 4.340 -0.007 0.000 0.408 130 L C 0.601 177.337 176.870 -0.224 0.000 1.184 130 L CA 0.630 55.358 54.840 -0.188 0.000 0.947 130 L CB -2.591 39.396 42.059 -0.120 0.000 2.066 130 L HN 0.392 nan 8.230 nan 0.000 0.851 131 S N -3.559 111.994 115.700 -0.245 0.000 2.733 131 S HA 0.302 4.768 4.470 -0.007 0.000 0.270 131 S C 0.290 174.746 174.600 -0.240 0.000 1.062 131 S CA 0.264 58.339 58.200 -0.207 0.000 1.256 131 S CB 0.938 64.073 63.200 -0.108 0.000 1.187 131 S HN 0.454 nan 8.310 nan 0.000 0.666 132 S N -0.195 115.316 115.700 -0.315 0.000 2.595 132 S HA 0.826 5.292 4.470 -0.007 0.000 0.281 132 S C -1.519 172.869 174.600 -0.354 0.000 1.117 132 S CA -0.931 57.127 58.200 -0.237 0.000 0.873 132 S CB 0.722 63.876 63.200 -0.078 0.000 1.108 132 S HN 0.436 nan 8.310 nan 0.000 0.477 133 W N 0.399 121.725 121.300 0.044 0.000 2.627 133 W HA 0.580 5.235 4.660 -0.007 0.000 0.339 133 W C -0.295 176.229 176.519 0.008 0.000 1.058 133 W CA -0.607 56.766 57.345 0.046 0.000 1.223 133 W CB 1.896 31.386 29.460 0.051 0.000 1.389 133 W HN 0.542 nan 8.180 nan 0.000 0.541 134 T N 2.720 117.430 114.554 0.261 0.000 2.753 134 T HA 0.571 4.917 4.350 -0.007 0.000 0.297 134 T C -0.192 174.557 174.700 0.081 0.000 0.981 134 T CA -0.386 61.794 62.100 0.133 0.000 0.956 134 T CB 0.313 69.242 68.868 0.102 0.000 0.936 134 T HN 0.469 nan 8.240 nan 0.000 0.463 135 A N 2.423 125.239 122.820 -0.007 0.000 2.292 135 A HA 0.758 5.074 4.320 -0.007 0.000 0.319 135 A C 1.378 178.878 177.584 -0.139 0.000 1.206 135 A CA -0.541 51.406 52.037 -0.150 0.000 0.835 135 A CB 0.542 19.409 19.000 -0.221 0.000 1.164 135 A HN 0.907 nan 8.150 nan 0.000 0.505 136 A N 2.281 124.992 122.820 -0.182 0.000 1.902 136 A HA 0.188 4.504 4.320 -0.007 0.000 0.217 136 A C 0.871 178.412 177.584 -0.071 0.000 1.181 136 A CA 2.087 54.073 52.037 -0.085 0.000 0.623 136 A CB -0.396 18.588 19.000 -0.027 0.000 0.818 136 A HN 0.958 nan 8.150 nan 0.000 0.443 137 D N -4.737 115.586 120.400 -0.128 0.000 2.895 137 D HA 0.229 4.865 4.640 -0.007 0.000 0.320 137 D C 0.738 176.947 176.300 -0.152 0.000 1.249 137 D CA 0.408 54.364 54.000 -0.073 0.000 0.997 137 D CB -0.251 40.573 40.800 0.040 0.000 1.430 137 D HN 0.031 nan 8.370 nan 0.000 0.558 138 T N -3.034 111.443 114.554 -0.128 0.000 2.915 138 T HA 0.082 4.428 4.350 -0.007 0.000 0.269 138 T C 1.846 176.363 174.700 -0.305 0.000 1.071 138 T CA 1.380 63.369 62.100 -0.184 0.000 1.132 138 T CB -0.596 68.190 68.868 -0.136 0.000 0.878 138 T HN 0.553 nan 8.240 nan 0.000 0.479 139 A N 1.995 124.612 122.820 -0.339 0.000 1.854 139 A HA 0.441 4.757 4.320 -0.007 0.000 0.214 139 A C 2.844 180.089 177.584 -0.565 0.000 1.192 139 A CA 1.547 53.254 52.037 -0.550 0.000 0.611 139 A CB -1.432 17.215 19.000 -0.588 0.000 0.832 139 A HN 0.705 nan 8.150 nan 0.000 0.442 140 A N -0.634 121.821 122.820 -0.609 0.000 1.978 140 A HA -0.233 4.083 4.320 -0.007 0.000 0.220 140 A C 2.073 179.281 177.584 -0.626 0.000 1.170 140 A CA 1.707 53.151 52.037 -0.990 0.000 0.636 140 A CB -0.577 17.710 19.000 -1.188 0.000 0.810 140 A HN 0.680 nan 8.150 nan 0.000 0.448 141 Q N -0.665 118.866 119.800 -0.448 0.000 2.167 141 Q HA -0.086 4.250 4.340 -0.007 0.000 0.202 141 Q C 1.926 177.710 176.000 -0.360 0.000 0.970 141 Q CA 1.318 56.919 55.803 -0.337 0.000 0.855 141 Q CB -0.308 28.291 28.738 -0.232 0.000 0.911 141 Q HN 0.782 nan 8.270 nan 0.000 0.438 142 I N 0.160 120.458 120.570 -0.452 0.000 2.226 142 I HA -0.261 3.905 4.170 -0.007 0.000 0.245 142 I C 2.115 177.969 176.117 -0.438 0.000 1.100 142 I CA 1.181 62.206 61.300 -0.458 0.000 1.374 142 I CB -0.376 37.218 38.000 -0.676 0.000 1.057 142 I HN 0.152 nan 8.210 nan 0.000 0.413 143 T N -0.194 114.034 114.554 -0.544 0.000 2.821 143 T HA -0.239 4.107 4.350 -0.007 0.000 0.267 143 T C 1.857 176.030 174.700 -0.880 0.000 1.046 143 T CA 1.236 62.926 62.100 -0.684 0.000 1.139 143 T CB -0.212 68.230 68.868 -0.711 0.000 0.871 143 T HN 0.401 nan 8.240 nan 0.000 0.454 144 Q N 0.457 119.850 119.800 -0.678 0.000 2.084 144 Q HA -0.131 4.205 4.340 -0.007 0.000 0.202 144 Q C 2.467 178.311 176.000 -0.260 0.000 0.978 144 Q CA 1.065 56.546 55.803 -0.537 0.000 0.844 144 Q CB 0.078 28.625 28.738 -0.318 0.000 0.898 144 Q HN 0.240 nan 8.270 nan 0.000 0.426 145 R N 0.588 120.968 120.500 -0.200 0.000 2.092 145 R HA -0.077 4.259 4.340 -0.007 0.000 0.231 145 R C 2.118 178.398 176.300 -0.034 0.000 1.119 145 R CA 1.168 57.217 56.100 -0.085 0.000 0.970 145 R CB -0.330 29.915 30.300 -0.092 0.000 0.864 145 R HN 0.309 nan 8.270 nan 0.000 0.440 146 K N -0.651 119.709 120.400 -0.068 0.000 2.063 146 K HA -0.161 4.155 4.320 -0.007 0.000 0.208 146 K C 1.921 178.650 176.600 0.216 0.000 1.048 146 K CA 1.326 57.645 56.287 0.052 0.000 0.928 146 K CB -0.099 32.430 32.500 0.049 0.000 0.713 146 K HN 0.194 nan 8.250 nan 0.000 0.442 147 W N 1.627 122.841 121.300 -0.143 0.000 2.584 147 W HA 0.020 4.675 4.660 -0.007 0.000 0.264 147 W C 1.627 178.172 176.519 0.043 0.000 1.264 147 W CA 0.254 57.526 57.345 -0.121 0.000 1.306 147 W CB -0.367 28.853 29.460 -0.400 0.000 1.110 147 W HN 0.184 nan 8.180 nan 0.000 0.606 148 E N 0.019 120.373 120.200 0.257 0.000 2.107 148 E HA -0.078 4.268 4.350 -0.007 0.000 0.191 148 E C 2.313 179.002 176.600 0.149 0.000 0.982 148 E CA 1.221 57.762 56.400 0.234 0.000 0.809 148 E CB -0.362 29.447 29.700 0.181 0.000 0.756 148 E HN 0.095 nan 8.360 nan 0.000 0.459 149 A N 1.289 124.175 122.820 0.111 0.000 2.019 149 A HA -0.012 4.304 4.320 -0.007 0.000 0.219 149 A C 2.184 179.812 177.584 0.073 0.000 1.164 149 A CA 1.473 53.556 52.037 0.075 0.000 0.644 149 A CB -0.233 18.799 19.000 0.054 0.000 0.805 149 A HN 0.244 nan 8.150 nan 0.000 0.449 150 A N -1.938 120.938 122.820 0.093 0.000 2.345 150 A HA 0.428 4.744 4.320 -0.007 0.000 0.225 150 A C 1.089 178.708 177.584 0.058 0.000 1.243 150 A CA 0.312 52.385 52.037 0.059 0.000 0.875 150 A CB -0.267 18.756 19.000 0.038 0.000 0.929 150 A HN 0.438 nan 8.150 nan 0.000 0.502 151 R N -1.872 118.687 120.500 0.099 0.000 3.875 151 R HA -0.187 4.149 4.340 -0.007 0.000 0.321 151 R C 0.918 177.281 176.300 0.105 0.000 1.196 151 R CA 0.560 56.718 56.100 0.097 0.000 0.868 151 R CB -2.378 27.953 30.300 0.050 0.000 1.333 151 R HN 0.362 nan 8.270 nan 0.000 0.522 152 V N -0.394 119.607 119.914 0.144 0.000 2.324 152 V HA -0.366 3.750 4.120 -0.007 0.000 0.250 152 V C 2.647 178.850 176.094 0.181 0.000 1.060 152 V CA 2.461 64.820 62.300 0.100 0.000 1.042 152 V CB -0.611 31.199 31.823 -0.021 0.000 0.650 152 V HN 0.655 nan 8.190 nan 0.000 0.450 153 A N -0.383 122.609 122.820 0.286 0.000 1.902 153 A HA -0.241 4.075 4.320 -0.007 0.000 0.217 153 A C 2.130 179.699 177.584 -0.025 0.000 1.181 153 A CA 1.954 53.995 52.037 0.006 0.000 0.623 153 A CB -0.512 18.364 19.000 -0.206 0.000 0.818 153 A HN 0.553 nan 8.150 nan 0.000 0.443 154 E N -0.089 120.122 120.200 0.019 0.000 2.085 154 E HA -0.206 4.140 4.350 -0.007 0.000 0.194 154 E C 2.259 178.867 176.600 0.013 0.000 0.994 154 E CA 1.789 58.193 56.400 0.008 0.000 0.801 154 E CB -0.204 29.509 29.700 0.021 0.000 0.743 154 E HN 0.775 nan 8.360 nan 0.000 0.453 155 Q N -0.411 119.399 119.800 0.017 0.000 2.163 155 Q HA 0.027 4.363 4.340 -0.007 0.000 0.198 155 Q C 2.223 178.242 176.000 0.031 0.000 0.954 155 Q CA 0.500 56.311 55.803 0.014 0.000 0.851 155 Q CB 0.045 28.775 28.738 -0.014 0.000 0.928 155 Q HN 0.250 nan 8.270 nan 0.000 0.459 156 L N 0.547 121.777 121.223 0.012 0.000 2.093 156 L HA -0.184 4.152 4.340 -0.007 0.000 0.208 156 L C 2.657 179.586 176.870 0.098 0.000 1.085 156 L CA 1.108 55.970 54.840 0.037 0.000 0.755 156 L CB -0.168 41.889 42.059 -0.003 0.000 0.904 156 L HN 0.156 nan 8.230 nan 0.000 0.435 157 R N -0.276 120.242 120.500 0.031 0.000 2.073 157 R HA -0.204 4.132 4.340 -0.007 0.000 0.234 157 R C 2.256 178.580 176.300 0.041 0.000 1.134 157 R CA 1.492 57.602 56.100 0.017 0.000 0.952 157 R CB -0.288 29.998 30.300 -0.024 0.000 0.850 157 R HN 0.385 nan 8.270 nan 0.000 0.433 158 A N 0.242 123.093 122.820 0.051 0.000 1.883 158 A HA -0.245 4.071 4.320 -0.007 0.000 0.217 158 A C 2.040 179.677 177.584 0.088 0.000 1.186 158 A CA 1.545 53.614 52.037 0.055 0.000 0.624 158 A CB -1.015 18.016 19.000 0.052 0.000 0.822 158 A HN 0.651 nan 8.150 nan 0.000 0.444 159 Y N 0.529 120.838 120.300 0.015 0.000 2.097 159 Y HA -0.212 4.334 4.550 -0.007 0.000 0.282 159 Y C 1.983 177.931 175.900 0.080 0.000 1.152 159 Y CA 2.068 60.195 58.100 0.045 0.000 1.136 159 Y CB -0.472 37.998 38.460 0.017 0.000 0.975 159 Y HN 0.206 nan 8.280 nan 0.000 0.498 160 L N 0.116 121.347 121.223 0.014 0.000 2.012 160 L HA -0.229 4.107 4.340 -0.007 0.000 0.210 160 L C 2.390 179.207 176.870 -0.088 0.000 1.073 160 L CA 2.014 56.818 54.840 -0.059 0.000 0.748 160 L CB -0.547 41.576 42.059 0.108 0.000 0.891 160 L HN 0.294 nan 8.230 nan 0.000 0.431 161 E N -0.644 119.529 120.200 -0.045 0.000 2.208 161 E HA -0.070 4.276 4.350 -0.007 0.000 0.193 161 E C 1.734 178.301 176.600 -0.055 0.000 0.988 161 E CA 0.696 57.071 56.400 -0.041 0.000 0.828 161 E CB 0.041 29.727 29.700 -0.024 0.000 0.763 161 E HN 0.549 nan 8.360 nan 0.000 0.478 162 G N 0.401 109.160 108.800 -0.069 0.000 2.606 162 G HA2 0.005 3.961 3.960 -0.007 0.000 0.213 162 G HA3 0.005 3.961 3.960 -0.007 0.000 0.213 162 G C 1.203 176.061 174.900 -0.070 0.000 2.020 162 G CA -0.367 44.701 45.100 -0.052 0.000 0.814 162 G HN 0.021 nan 8.290 nan 0.000 0.685 163 L N 0.102 121.303 121.223 -0.038 0.000 2.034 163 L HA -0.266 4.070 4.340 -0.007 0.000 0.217 163 L C 3.011 179.884 176.870 0.006 0.000 1.077 163 L CA 1.760 56.643 54.840 0.072 0.000 0.769 163 L CB -0.358 41.818 42.059 0.194 0.000 0.890 163 L HN 0.494 nan 8.230 nan 0.000 0.435 164 c N -0.637 117.715 118.600 -0.413 0.000 2.413 164 c HA -0.148 4.418 4.570 -0.007 0.000 0.277 164 c C 2.871 176.945 174.090 -0.026 0.000 1.228 164 c CA 1.274 57.418 56.329 -0.309 0.000 1.731 164 c CB -0.638 41.567 42.510 -0.509 0.000 2.042 164 c HN 0.551 nan 8.230 nan 0.000 0.468 165 V N -0.732 119.144 119.914 -0.064 0.000 2.548 165 V HA -0.101 4.015 4.120 -0.007 0.000 0.249 165 V C 2.121 178.181 176.094 -0.058 0.000 1.055 165 V CA 2.312 64.593 62.300 -0.031 0.000 1.065 165 V CB -1.064 30.736 31.823 -0.038 0.000 0.681 165 V HN 0.619 nan 8.190 nan 0.000 0.462 166 E N -0.200 119.952 120.200 -0.080 0.000 2.028 166 E HA -0.146 4.200 4.350 -0.007 0.000 0.191 166 E C 1.859 178.295 176.600 -0.273 0.000 0.988 166 E CA 1.904 58.196 56.400 -0.181 0.000 0.799 166 E CB -0.286 29.289 29.700 -0.209 0.000 0.755 166 E HN 0.755 nan 8.360 nan 0.000 0.447 167 W N 0.685 121.854 121.300 -0.218 0.000 2.388 167 W HA -0.126 4.530 4.660 -0.006 0.000 0.294 167 W C 2.162 178.266 176.519 -0.692 0.000 1.212 167 W CA 0.198 57.275 57.345 -0.446 0.000 1.271 167 W CB -0.344 28.959 29.460 -0.262 0.000 1.126 167 W HN 0.143 nan 8.180 nan 0.000 0.535 168 L N 1.122 122.302 121.223 -0.071 0.000 2.012 168 L HA -0.181 4.155 4.340 -0.007 0.000 0.210 168 L C 2.313 179.100 176.870 -0.138 0.000 1.073 168 L CA 1.925 56.755 54.840 -0.016 0.000 0.748 168 L CB -0.884 41.226 42.059 0.085 0.000 0.891 168 L HN -0.057 nan 8.230 nan 0.000 0.431 169 R N -0.919 119.486 120.500 -0.158 0.000 2.081 169 R HA -0.169 4.167 4.340 -0.007 0.000 0.235 169 R C 2.465 178.626 176.300 -0.231 0.000 1.131 169 R CA 1.520 57.515 56.100 -0.175 0.000 0.960 169 R CB -0.429 29.779 30.300 -0.153 0.000 0.856 169 R HN 0.407 nan 8.270 nan 0.000 0.436 170 R N 0.184 120.493 120.500 -0.319 0.000 2.080 170 R HA -0.183 4.153 4.340 -0.007 0.000 0.236 170 R C 1.959 178.132 176.300 -0.212 0.000 1.137 170 R CA 1.735 57.643 56.100 -0.320 0.000 0.943 170 R CB -0.249 29.763 30.300 -0.479 0.000 0.846 170 R HN 0.205 nan 8.270 nan 0.000 0.431 171 Y N 0.794 120.997 120.300 -0.162 0.000 2.224 171 Y HA -0.150 4.396 4.550 -0.006 0.000 0.289 171 Y C 2.188 177.693 175.900 -0.660 0.000 1.146 171 Y CA 0.745 58.595 58.100 -0.416 0.000 1.182 171 Y CB -0.646 37.509 38.460 -0.509 0.000 0.983 171 Y HN 0.069 nan 8.280 nan 0.000 0.524 172 L N -0.366 120.657 121.223 -0.333 0.000 2.141 172 L HA -0.192 4.144 4.340 -0.007 0.000 0.209 172 L C 2.452 179.132 176.870 -0.317 0.000 1.094 172 L CA 1.585 56.188 54.840 -0.395 0.000 0.763 172 L CB -0.281 41.560 42.059 -0.363 0.000 0.908 172 L HN 0.153 nan 8.230 nan 0.000 0.437 173 E N 0.339 120.397 120.200 -0.237 0.000 2.033 173 E HA -0.158 4.188 4.350 -0.007 0.000 0.189 173 E C 1.930 178.438 176.600 -0.153 0.000 0.979 173 E CA 1.177 57.476 56.400 -0.169 0.000 0.802 173 E CB -0.004 29.617 29.700 -0.133 0.000 0.763 173 E HN 0.269 nan 8.360 nan 0.000 0.449 174 N N 0.145 118.761 118.700 -0.139 0.000 2.069 174 N HA -0.102 4.634 4.740 -0.007 0.000 0.191 174 N C 1.291 176.749 175.510 -0.087 0.000 1.031 174 N CA 1.602 54.623 53.050 -0.048 0.000 0.852 174 N CB -0.633 37.906 38.487 0.087 0.000 1.018 174 N HN 0.282 nan 8.380 nan 0.000 0.423 175 G N 0.924 109.494 108.800 -0.384 0.000 3.702 175 G HA2 0.045 4.001 3.960 -0.007 0.000 0.288 175 G HA3 0.045 4.001 3.960 -0.007 0.000 0.288 175 G C 1.144 175.839 174.900 -0.342 0.000 1.193 175 G CA -0.265 44.540 45.100 -0.491 0.000 0.952 175 G HN 0.404 nan 8.290 nan 0.000 0.544 176 K N 0.014 120.284 120.400 -0.216 0.000 2.103 176 K HA -0.077 4.239 4.320 -0.007 0.000 0.207 176 K C 1.657 178.209 176.600 -0.080 0.000 1.048 176 K CA 1.204 57.400 56.287 -0.151 0.000 0.930 176 K CB -0.072 32.364 32.500 -0.107 0.000 0.716 176 K HN 0.284 nan 8.250 nan 0.000 0.444 177 E N 0.774 120.945 120.200 -0.049 0.000 2.209 177 E HA -0.161 4.185 4.350 -0.007 0.000 0.196 177 E C 1.338 177.924 176.600 -0.023 0.000 0.993 177 E CA 1.879 58.269 56.400 -0.017 0.000 0.819 177 E CB 0.146 29.849 29.700 0.005 0.000 0.745 177 E HN 0.723 nan 8.360 nan 0.000 0.477 178 T N -2.903 111.627 114.554 -0.041 0.000 3.026 178 T HA 0.140 4.486 4.350 -0.007 0.000 0.245 178 T C 1.997 176.635 174.700 -0.104 0.000 1.004 178 T CA -0.285 61.768 62.100 -0.079 0.000 1.069 178 T CB -0.325 68.533 68.868 -0.017 0.000 1.005 178 T HN 0.021 nan 8.240 nan 0.000 0.472 179 L N 0.716 121.897 121.223 -0.071 0.000 2.179 179 L HA 0.154 4.490 4.340 -0.007 0.000 0.208 179 L C 2.365 179.305 176.870 0.117 0.000 1.096 179 L CA 1.051 55.898 54.840 0.012 0.000 0.779 179 L CB -0.437 41.489 42.059 -0.221 0.000 0.922 179 L HN 0.328 nan 8.230 nan 0.000 0.443 180 Q N -0.056 119.766 119.800 0.036 0.000 2.220 180 Q HA 0.119 4.455 4.340 -0.007 0.000 0.205 180 Q C 0.347 176.429 176.000 0.137 0.000 0.865 180 Q CA -0.137 55.733 55.803 0.112 0.000 0.960 180 Q CB 0.679 29.427 28.738 0.016 0.000 1.097 180 Q HN 0.284 nan 8.270 nan 0.000 0.493 181 R N 1.097 121.678 120.500 0.135 0.000 2.312 181 R HA 0.562 4.898 4.340 -0.007 0.000 0.311 181 R C -1.308 175.150 176.300 0.264 0.000 1.004 181 R CA -0.086 56.096 56.100 0.136 0.000 0.902 181 R CB 0.998 31.331 30.300 0.055 0.000 1.073 181 R HN 0.004 nan 8.270 nan 0.000 0.457 182 A N 4.696 127.665 122.820 0.248 0.000 2.273 182 A HA 0.310 4.626 4.320 -0.007 0.000 0.315 182 A C -1.167 176.597 177.584 0.301 0.000 1.256 182 A CA -0.836 51.398 52.037 0.329 0.000 0.851 182 A CB 0.920 20.059 19.000 0.233 0.000 1.172 182 A HN 0.776 nan 8.150 nan 0.000 0.508 183 D N 4.872 125.496 120.400 0.372 0.000 2.274 183 D HA 0.378 5.014 4.640 -0.007 0.000 0.239 183 D C -2.449 174.010 176.300 0.266 0.000 1.104 183 D CA -0.893 53.271 54.000 0.273 0.000 0.840 183 D CB 1.832 42.773 40.800 0.234 0.000 1.100 183 D HN 0.303 nan 8.370 nan 0.000 0.477 184 P HA 0.170 nan 4.420 nan 0.000 0.272 184 P C -2.587 174.757 177.300 0.073 0.000 1.223 184 P CA -1.274 61.901 63.100 0.124 0.000 0.784 184 P CB -0.035 31.736 31.700 0.118 0.000 0.923 185 P HA 0.258 nan 4.420 nan 0.000 0.278 185 P C -0.657 176.716 177.300 0.122 0.000 1.238 185 P CA -0.268 62.894 63.100 0.102 0.000 0.794 185 P CB 0.564 32.234 31.700 -0.051 0.000 0.955 186 K N 1.310 121.818 120.400 0.179 0.000 2.285 186 K HA 0.380 4.696 4.320 -0.007 0.000 0.286 186 K C 0.208 176.945 176.600 0.230 0.000 1.072 186 K CA -0.052 56.336 56.287 0.169 0.000 0.913 186 K CB 0.116 32.707 32.500 0.152 0.000 1.067 186 K HN 0.460 nan 8.250 nan 0.000 0.479 187 T N 1.087 115.759 114.554 0.196 0.000 2.855 187 T HA 0.572 4.918 4.350 -0.007 0.000 0.281 187 T C -0.475 174.398 174.700 0.287 0.000 1.007 187 T CA -0.924 61.303 62.100 0.211 0.000 1.009 187 T CB 1.120 70.047 68.868 0.098 0.000 0.983 187 T HN 0.722 nan 8.240 nan 0.000 0.455 188 H N -0.519 118.663 119.070 0.186 0.000 2.990 188 H HA 0.678 5.230 4.556 -0.007 0.000 0.336 188 H C -2.044 173.447 175.328 0.272 0.000 1.306 188 H CA -1.112 55.041 56.048 0.175 0.000 1.118 188 H CB 1.141 30.965 29.762 0.103 0.000 1.856 188 H HN 0.541 nan 8.280 nan 0.000 0.538 189 V N 1.779 121.871 119.914 0.297 0.000 2.540 189 V HA 0.390 4.506 4.120 -0.007 0.000 0.302 189 V C 0.274 176.602 176.094 0.390 0.000 1.035 189 V CA -0.391 62.112 62.300 0.338 0.000 0.873 189 V CB 1.514 33.596 31.823 0.433 0.000 0.992 189 V HN 1.005 nan 8.190 nan 0.000 0.428 190 T N 0.569 115.318 114.554 0.326 0.000 2.859 190 T HA 0.488 4.834 4.350 -0.007 0.000 0.281 190 T C -0.548 174.230 174.700 0.131 0.000 1.005 190 T CA -0.582 61.690 62.100 0.286 0.000 1.025 190 T CB 1.438 70.509 68.868 0.339 0.000 0.977 190 T HN 0.746 nan 8.240 nan 0.000 0.458 191 H N 1.979 120.978 119.070 -0.120 0.000 2.467 191 H HA 0.278 4.830 4.556 -0.005 0.000 0.326 191 H C -0.934 174.304 175.328 -0.151 0.000 1.094 191 H CA -0.530 55.249 56.048 -0.449 0.000 1.253 191 H CB 0.829 29.902 29.762 -1.149 0.000 1.439 191 H HN 0.770 nan 8.280 nan 0.000 0.479 192 H N 6.311 124.864 119.070 -0.861 0.000 2.866 192 H HA 0.191 4.743 4.556 -0.007 0.000 0.287 192 H C -2.465 172.451 175.328 -0.686 0.000 1.106 192 H CA -1.863 53.842 56.048 -0.572 0.000 1.396 192 H CB 1.739 31.279 29.762 -0.369 0.000 1.469 192 H HN 0.487 nan 8.280 nan 0.000 0.500 193 P HA -0.018 nan 4.420 nan 0.000 0.273 193 P C 0.971 178.167 177.300 -0.174 0.000 1.428 193 P CA 0.046 62.969 63.100 -0.296 0.000 0.995 193 P CB 1.051 32.708 31.700 -0.072 0.000 1.286 194 V N 2.862 122.677 119.914 -0.164 0.000 3.217 194 V HA -0.097 4.019 4.120 -0.007 0.000 0.264 194 V C 0.270 176.317 176.094 -0.078 0.000 1.135 194 V CA 1.529 63.766 62.300 -0.105 0.000 1.142 194 V CB -1.099 30.664 31.823 -0.101 0.000 0.754 194 V HN 0.877 nan 8.190 nan 0.000 0.484 195 S N 0.537 116.188 115.700 -0.082 0.000 3.314 195 S HA -0.190 4.276 4.470 -0.007 0.000 0.833 195 S C 0.041 174.604 174.600 -0.061 0.000 1.013 195 S CA 0.698 58.852 58.200 -0.077 0.000 1.246 195 S CB -1.101 62.058 63.200 -0.069 0.000 1.104 195 S HN 0.677 nan 8.310 nan 0.000 0.378 196 D N 1.524 121.884 120.400 -0.066 0.000 3.871 196 D HA -0.010 4.626 4.640 -0.007 0.000 0.394 196 D C 0.172 176.540 176.300 0.114 0.000 0.545 196 D CA 0.685 54.691 54.000 0.011 0.000 0.838 196 D CB -0.747 40.057 40.800 0.007 0.000 1.613 196 D HN 1.106 nan 8.370 nan 0.000 0.193 197 H N -0.357 118.711 119.070 -0.004 0.000 3.022 197 H HA -0.127 4.424 4.556 -0.007 0.000 0.258 197 H C -0.228 175.094 175.328 -0.009 0.000 1.212 197 H CA 1.489 57.540 56.048 0.004 0.000 1.126 197 H CB -1.112 28.655 29.762 0.009 0.000 1.267 197 H HN 0.177 nan 8.280 nan 0.000 0.345 198 E N -0.320 119.900 120.200 0.033 0.000 2.343 198 E HA 0.841 5.187 4.350 -0.007 0.000 0.270 198 E C -1.074 175.474 176.600 -0.087 0.000 0.895 198 E CA -0.327 56.060 56.400 -0.022 0.000 0.767 198 E CB 1.881 31.565 29.700 -0.028 0.000 1.248 198 E HN 0.346 nan 8.360 nan 0.000 0.440 199 A N 1.578 124.308 122.820 -0.150 0.000 2.594 199 A HA 0.641 4.957 4.320 -0.007 0.000 0.295 199 A C -1.171 176.215 177.584 -0.330 0.000 1.071 199 A CA -0.733 51.148 52.037 -0.260 0.000 0.685 199 A CB 1.950 20.773 19.000 -0.295 0.000 1.285 199 A HN 0.457 nan 8.150 nan 0.000 0.405 200 T N 1.931 116.261 114.554 -0.373 0.000 2.767 200 T HA 0.570 4.916 4.350 -0.007 0.000 0.284 200 T C -0.372 174.052 174.700 -0.460 0.000 0.973 200 T CA -0.054 61.808 62.100 -0.396 0.000 0.996 200 T CB 0.350 69.012 68.868 -0.344 0.000 0.927 200 T HN 0.427 nan 8.240 nan 0.000 0.456 201 L N 3.515 124.420 121.223 -0.530 0.000 2.295 201 L HA 0.614 4.950 4.340 -0.007 0.000 0.285 201 L C 0.384 177.101 176.870 -0.254 0.000 1.035 201 L CA -0.763 53.807 54.840 -0.449 0.000 0.806 201 L CB 1.391 43.041 42.059 -0.681 0.000 1.214 201 L HN 0.420 nan 8.230 nan 0.000 0.426 202 R N 2.804 123.314 120.500 0.016 0.000 2.439 202 R HA 0.422 4.758 4.340 -0.007 0.000 0.310 202 R C -1.395 175.106 176.300 0.334 0.000 0.955 202 R CA -0.473 55.694 56.100 0.112 0.000 0.853 202 R CB 1.636 31.739 30.300 -0.328 0.000 1.171 202 R HN 0.710 nan 8.270 nan 0.000 0.449 203 c N 6.550 125.384 118.600 0.390 0.000 2.285 203 c HA 0.533 5.099 4.570 -0.007 0.000 0.335 203 c C -0.877 173.246 174.090 0.055 0.000 1.267 203 c CA -0.594 55.821 56.329 0.144 0.000 1.762 203 c CB -0.602 41.745 42.510 -0.271 0.000 2.365 203 c HN 0.884 nan 8.230 nan 0.000 0.527 204 W N 4.250 125.480 121.300 -0.118 0.000 2.496 204 W HA 0.610 5.266 4.660 -0.006 0.000 0.327 204 W C -0.013 176.514 176.519 0.013 0.000 1.086 204 W CA -0.292 57.008 57.345 -0.074 0.000 1.222 204 W CB 1.494 30.709 29.460 -0.409 0.000 1.304 204 W HN 0.903 nan 8.180 nan 0.000 0.547 205 A N 4.734 127.765 122.820 0.353 0.000 2.332 205 A HA 0.824 5.140 4.320 -0.007 0.000 0.300 205 A C -1.495 176.435 177.584 0.577 0.000 1.153 205 A CA -0.579 51.658 52.037 0.334 0.000 0.764 205 A CB 0.492 19.524 19.000 0.053 0.000 1.174 205 A HN 0.657 nan 8.150 nan 0.000 0.467 206 L N 1.408 122.933 121.223 0.504 0.000 2.354 206 L HA 0.725 5.061 4.340 -0.007 0.000 0.269 206 L C 1.164 178.219 176.870 0.308 0.000 1.005 206 L CA -0.197 54.891 54.840 0.413 0.000 0.819 206 L CB 2.087 44.356 42.059 0.351 0.000 1.311 206 L HN 1.241 nan 8.230 nan 0.000 0.423 207 G N 1.871 110.756 108.800 0.141 0.000 2.221 207 G HA2 -0.296 3.660 3.960 -0.007 0.000 0.265 207 G HA3 -0.296 3.660 3.960 -0.007 0.000 0.265 207 G C -0.251 174.729 174.900 0.135 0.000 1.041 207 G CA 0.484 45.633 45.100 0.081 0.000 0.807 207 G HN 0.539 nan 8.290 nan 0.000 0.502 208 F N -1.486 118.526 119.950 0.103 0.000 2.399 208 F HA 0.849 5.371 4.527 -0.008 0.000 0.328 208 F C -0.081 175.908 175.800 0.316 0.000 1.084 208 F CA -2.318 55.701 58.000 0.032 0.000 1.053 208 F CB 1.127 39.900 39.000 -0.379 0.000 1.209 208 F HN 0.144 nan 8.300 nan 0.000 0.502 209 Y N 2.938 123.485 120.300 0.411 0.000 2.479 209 Y HA 0.495 5.041 4.550 -0.007 0.000 0.338 209 Y C -2.851 173.365 175.900 0.527 0.000 1.055 209 Y CA -2.403 55.978 58.100 0.469 0.000 1.023 209 Y CB 2.419 41.071 38.460 0.319 0.000 1.287 209 Y HN 0.492 nan 8.280 nan 0.000 0.447 210 P HA 0.251 nan 4.420 nan 0.000 0.297 210 P C -0.099 177.127 177.300 -0.123 0.000 1.303 210 P CA 0.317 63.013 63.100 -0.673 0.000 0.753 210 P CB 0.833 32.169 31.700 -0.606 0.000 1.281 211 A N -1.300 121.178 122.820 -0.570 0.000 1.969 211 A HA -0.103 4.213 4.320 -0.007 0.000 0.218 211 A C 1.015 178.555 177.584 -0.075 0.000 1.169 211 A CA 1.026 52.654 52.037 -0.682 0.000 0.635 211 A CB -1.109 17.113 19.000 -1.297 0.000 0.810 211 A HN 0.543 nan 8.150 nan 0.000 0.445 212 E N -0.166 119.961 120.200 -0.123 0.000 2.415 212 E HA 0.349 4.695 4.350 -0.007 0.000 0.260 212 E C -0.884 175.692 176.600 -0.041 0.000 1.016 212 E CA 0.320 56.661 56.400 -0.099 0.000 0.924 212 E CB 0.465 30.071 29.700 -0.156 0.000 0.961 212 E HN 0.533 nan 8.360 nan 0.000 0.459 213 I N 1.601 122.135 120.570 -0.059 0.000 3.093 213 I HA 0.235 4.401 4.170 -0.007 0.000 0.308 213 I C -1.195 174.849 176.117 -0.122 0.000 1.303 213 I CA -0.416 60.814 61.300 -0.116 0.000 0.975 213 I CB 2.732 40.487 38.000 -0.410 0.000 1.286 213 I HN 0.253 nan 8.210 nan 0.000 0.459 214 T N 6.008 120.488 114.554 -0.124 0.000 2.890 214 T HA 0.563 4.909 4.350 -0.007 0.000 0.295 214 T C -1.003 173.631 174.700 -0.111 0.000 0.993 214 T CA -0.354 61.686 62.100 -0.099 0.000 0.979 214 T CB 0.909 69.734 68.868 -0.072 0.000 0.967 214 T HN 0.256 nan 8.240 nan 0.000 0.441 215 L N 4.025 125.180 121.223 -0.114 0.000 2.349 215 L HA 0.728 5.064 4.340 -0.007 0.000 0.278 215 L C 0.278 177.081 176.870 -0.112 0.000 0.996 215 L CA -0.889 53.868 54.840 -0.138 0.000 0.825 215 L CB 1.799 43.766 42.059 -0.154 0.000 1.243 215 L HN 0.684 nan 8.230 nan 0.000 0.412 216 T N -2.345 112.135 114.554 -0.122 0.000 2.900 216 T HA 0.552 4.898 4.350 -0.007 0.000 0.295 216 T C -1.183 173.470 174.700 -0.079 0.000 1.044 216 T CA -0.692 61.381 62.100 -0.046 0.000 0.995 216 T CB 1.444 70.307 68.868 -0.008 0.000 1.072 216 T HN 0.378 nan 8.240 nan 0.000 0.473 217 W N 1.048 122.413 121.300 0.108 0.000 2.469 217 W HA 0.618 5.273 4.660 -0.008 0.000 0.320 217 W C 0.205 176.822 176.519 0.163 0.000 1.086 217 W CA -0.453 56.990 57.345 0.164 0.000 1.211 217 W CB 1.856 31.408 29.460 0.154 0.000 1.298 217 W HN 0.650 nan 8.180 nan 0.000 0.525 218 Q N 2.827 122.950 119.800 0.537 0.000 2.331 218 Q HA 0.332 4.668 4.340 -0.007 0.000 0.267 218 Q C -0.620 175.528 176.000 0.246 0.000 1.006 218 Q CA -0.859 55.121 55.803 0.296 0.000 0.818 218 Q CB 1.452 30.328 28.738 0.230 0.000 1.276 218 Q HN 0.403 nan 8.270 nan 0.000 0.450 219 R N 3.062 123.600 120.500 0.063 0.000 2.207 219 R HA 0.160 4.496 4.340 -0.007 0.000 0.334 219 R C -0.803 175.423 176.300 -0.125 0.000 1.013 219 R CA -0.339 55.638 56.100 -0.205 0.000 0.858 219 R CB 0.501 30.673 30.300 -0.214 0.000 1.094 219 R HN 0.702 nan 8.270 nan 0.000 0.457 220 D N 3.929 124.247 120.400 -0.137 0.000 3.028 220 D HA -0.221 4.415 4.640 -0.007 0.000 0.201 220 D C 0.941 177.235 176.300 -0.011 0.000 1.273 220 D CA 2.390 56.363 54.000 -0.045 0.000 0.678 220 D CB -0.753 40.013 40.800 -0.057 0.000 0.910 220 D HN 0.967 nan 8.370 nan 0.000 0.390 221 G N 0.410 109.221 108.800 0.019 0.000 2.308 221 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.221 221 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.221 221 G C 0.037 174.919 174.900 -0.031 0.000 1.032 221 G CA 0.066 45.166 45.100 0.001 0.000 0.623 221 G HN 0.424 nan 8.290 nan 0.000 0.506 222 E N 1.611 121.800 120.200 -0.019 0.000 2.227 222 E HA 0.449 4.795 4.350 -0.007 0.000 0.282 222 E C -0.702 175.901 176.600 0.005 0.000 1.015 222 E CA -0.561 55.830 56.400 -0.016 0.000 0.823 222 E CB 1.374 31.068 29.700 -0.009 0.000 1.081 222 E HN 0.367 nan 8.360 nan 0.000 0.396 223 D N 2.120 122.515 120.400 -0.008 0.000 2.417 223 D HA -0.010 4.626 4.640 -0.007 0.000 0.250 223 D C -0.283 176.048 176.300 0.050 0.000 1.166 223 D CA 0.361 54.372 54.000 0.017 0.000 0.881 223 D CB 0.395 41.188 40.800 -0.012 0.000 1.164 223 D HN 0.216 nan 8.370 nan 0.000 0.467 224 Q N 1.576 121.436 119.800 0.099 0.000 2.798 224 Q HA 0.281 4.617 4.340 -0.007 0.000 0.250 224 Q C -0.129 175.936 176.000 0.109 0.000 1.006 224 Q CA -0.640 55.224 55.803 0.100 0.000 0.759 224 Q CB 0.889 29.699 28.738 0.121 0.000 1.201 224 Q HN 0.219 nan 8.270 nan 0.000 0.486 225 T N -0.680 113.918 114.554 0.072 0.000 2.985 225 T HA -0.097 4.249 4.350 -0.007 0.000 0.266 225 T C 0.739 175.469 174.700 0.050 0.000 1.076 225 T CA 0.550 62.688 62.100 0.063 0.000 1.135 225 T CB 0.153 69.041 68.868 0.034 0.000 0.890 225 T HN 0.497 nan 8.240 nan 0.000 0.480 226 Q N 2.185 122.010 119.800 0.042 0.000 2.392 226 Q HA 0.007 4.343 4.340 -0.007 0.000 0.262 226 Q C 0.364 176.389 176.000 0.042 0.000 1.003 226 Q CA 0.945 56.768 55.803 0.033 0.000 0.888 226 Q CB 0.337 29.091 28.738 0.027 0.000 1.260 226 Q HN 0.679 nan 8.270 nan 0.000 0.435 227 D N 0.030 120.447 120.400 0.028 0.000 3.039 227 D HA -0.174 4.462 4.640 -0.007 0.000 0.222 227 D C -1.201 175.114 176.300 0.025 0.000 1.179 227 D CA 1.582 55.594 54.000 0.020 0.000 0.880 227 D CB -1.613 39.196 40.800 0.016 0.000 1.115 227 D HN 0.401 nan 8.370 nan 0.000 0.416 228 T N 0.389 114.974 114.554 0.051 0.000 2.788 228 T HA 0.324 4.670 4.350 -0.007 0.000 0.296 228 T C -0.347 174.397 174.700 0.074 0.000 1.009 228 T CA -0.602 61.550 62.100 0.087 0.000 0.949 228 T CB 1.512 70.475 68.868 0.159 0.000 0.946 228 T HN 0.322 nan 8.240 nan 0.000 0.453 229 E N 3.446 123.695 120.200 0.082 0.000 2.220 229 E HA 0.215 4.561 4.350 -0.007 0.000 0.272 229 E C -0.873 175.751 176.600 0.039 0.000 1.099 229 E CA -0.544 55.895 56.400 0.066 0.000 0.907 229 E CB 0.238 30.010 29.700 0.121 0.000 1.022 229 E HN 0.268 nan 8.360 nan 0.000 0.428 230 L N 6.894 128.076 121.223 -0.068 0.000 2.324 230 L HA 0.318 4.654 4.340 -0.007 0.000 0.274 230 L C -0.824 175.867 176.870 -0.298 0.000 1.012 230 L CA -0.637 54.116 54.840 -0.145 0.000 0.859 230 L CB 1.272 43.287 42.059 -0.073 0.000 1.224 230 L HN 0.447 nan 8.230 nan 0.000 0.429 231 V N 4.250 123.812 119.914 -0.587 0.000 3.133 231 V HA 0.220 4.336 4.120 -0.007 0.000 0.305 231 V C 0.523 176.364 176.094 -0.421 0.000 1.084 231 V CA -0.421 61.467 62.300 -0.686 0.000 1.089 231 V CB 1.493 32.482 31.823 -1.391 0.000 1.073 231 V HN 0.834 nan 8.190 nan 0.000 0.477 232 E N 1.636 121.651 120.200 -0.308 0.000 2.316 232 E HA 0.168 4.514 4.350 -0.007 0.000 0.275 232 E C -0.342 176.181 176.600 -0.129 0.000 1.029 232 E CA -0.358 55.936 56.400 -0.177 0.000 0.871 232 E CB 0.725 30.351 29.700 -0.124 0.000 1.022 232 E HN 0.803 nan 8.360 nan 0.000 0.418 233 T N 5.319 119.841 114.554 -0.053 0.000 2.871 233 T HA 0.015 4.361 4.350 -0.007 0.000 0.296 233 T C 0.060 174.817 174.700 0.094 0.000 0.998 233 T CA 0.346 62.482 62.100 0.059 0.000 1.162 233 T CB -0.029 68.888 68.868 0.081 0.000 0.947 233 T HN 0.405 nan 8.240 nan 0.000 0.536 234 R N 3.276 123.864 120.500 0.146 0.000 2.686 234 R HA 0.553 4.889 4.340 -0.007 0.000 0.286 234 R C -3.210 173.185 176.300 0.158 0.000 0.969 234 R CA -2.577 53.600 56.100 0.129 0.000 0.898 234 R CB 1.239 31.569 30.300 0.050 0.000 1.183 234 R HN 0.263 nan 8.270 nan 0.000 0.456 235 P HA 0.048 nan 4.420 nan 0.000 0.271 235 P C -0.014 177.183 177.300 -0.171 0.000 1.220 235 P CA -0.060 62.917 63.100 -0.205 0.000 0.768 235 P CB 1.484 33.116 31.700 -0.114 0.000 0.848 236 A N 3.102 125.763 122.820 -0.265 0.000 2.169 236 A HA 0.323 4.639 4.320 -0.007 0.000 0.212 236 A C 1.699 179.218 177.584 -0.110 0.000 1.153 236 A CA 1.262 53.220 52.037 -0.132 0.000 0.756 236 A CB -1.043 17.882 19.000 -0.125 0.000 0.813 236 A HN 0.687 nan 8.150 nan 0.000 0.471 237 G N 0.526 109.234 108.800 -0.153 0.000 2.345 237 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.218 237 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.218 237 G C 0.468 175.309 174.900 -0.099 0.000 1.058 237 G CA 0.552 45.591 45.100 -0.101 0.000 0.632 237 G HN 0.860 nan 8.290 nan 0.000 0.508 238 D N 0.399 120.736 120.400 -0.105 0.000 2.690 238 D HA 0.442 5.078 4.640 -0.007 0.000 0.236 238 D C 1.083 177.322 176.300 -0.102 0.000 1.218 238 D CA -0.627 53.324 54.000 -0.081 0.000 0.829 238 D CB -0.113 40.654 40.800 -0.055 0.000 1.009 238 D HN 0.320 nan 8.370 nan 0.000 0.482 239 R N -0.737 119.676 120.500 -0.145 0.000 3.516 239 R HA -0.160 4.176 4.340 -0.007 0.000 0.271 239 R C -0.149 176.080 176.300 -0.118 0.000 1.098 239 R CA 1.262 57.283 56.100 -0.133 0.000 0.732 239 R CB -2.804 27.467 30.300 -0.048 0.000 1.152 239 R HN 0.646 nan 8.270 nan 0.000 0.455 240 T N -4.488 109.908 114.554 -0.263 0.000 2.888 240 T HA 0.839 5.185 4.350 -0.007 0.000 0.288 240 T C -0.146 174.170 174.700 -0.639 0.000 1.063 240 T CA -0.869 61.102 62.100 -0.216 0.000 1.010 240 T CB 1.896 70.712 68.868 -0.087 0.000 1.214 240 T HN 0.021 nan 8.240 nan 0.000 0.533 241 F N -0.116 119.552 119.950 -0.471 0.000 2.611 241 F HA 0.667 5.189 4.527 -0.008 0.000 0.324 241 F C 0.216 175.432 175.800 -0.973 0.000 1.061 241 F CA -0.921 56.648 58.000 -0.719 0.000 0.954 241 F CB 2.475 40.997 39.000 -0.796 0.000 1.301 241 F HN 0.586 nan 8.300 nan 0.000 0.482 242 Q N 1.168 120.844 119.800 -0.207 0.000 2.421 242 Q HA 0.642 4.978 4.340 -0.007 0.000 0.280 242 Q C -1.470 174.724 176.000 0.323 0.000 1.085 242 Q CA -1.301 54.603 55.803 0.168 0.000 0.807 242 Q CB 3.794 32.663 28.738 0.220 0.000 1.405 242 Q HN 0.531 nan 8.270 nan 0.000 0.419 243 K N 1.445 122.071 120.400 0.376 0.000 2.568 243 K HA 0.510 4.826 4.320 -0.007 0.000 0.273 243 K C -1.918 174.674 176.600 -0.013 0.000 0.951 243 K CA -0.606 55.735 56.287 0.091 0.000 0.854 243 K CB 1.948 34.532 32.500 0.139 0.000 1.424 243 K HN 0.755 nan 8.250 nan 0.000 0.427 244 W N 0.728 121.862 121.300 -0.276 0.000 3.047 244 W HA 0.844 5.499 4.660 -0.009 0.000 0.341 244 W C -1.887 174.496 176.519 -0.227 0.000 1.225 244 W CA -1.140 55.963 57.345 -0.403 0.000 1.150 244 W CB 1.280 30.184 29.460 -0.927 0.000 1.470 244 W HN 0.693 nan 8.180 nan 0.000 0.578 245 A N 0.929 123.969 122.820 0.366 0.000 2.488 245 A HA 0.845 5.161 4.320 -0.007 0.000 0.298 245 A C -1.604 176.376 177.584 0.660 0.000 1.044 245 A CA -0.432 51.841 52.037 0.392 0.000 0.693 245 A CB 1.302 20.407 19.000 0.175 0.000 1.272 245 A HN 1.389 nan 8.150 nan 0.000 0.402 246 A N 0.956 124.087 122.820 0.518 0.000 2.435 246 A HA 0.872 5.188 4.320 -0.007 0.000 0.304 246 A C -0.492 177.072 177.584 -0.033 0.000 1.064 246 A CA -0.208 51.953 52.037 0.208 0.000 0.727 246 A CB 1.457 20.506 19.000 0.081 0.000 1.284 246 A HN 2.187 nan 8.150 nan 0.000 0.415 247 V N -0.634 119.026 119.914 -0.423 0.000 2.876 247 V HA 0.786 4.902 4.120 -0.007 0.000 0.312 247 V C -0.503 175.323 176.094 -0.446 0.000 1.085 247 V CA -0.891 61.151 62.300 -0.430 0.000 0.945 247 V CB 1.453 32.902 31.823 -0.623 0.000 1.017 247 V HN 0.646 nan 8.190 nan 0.000 0.428 248 V N 4.171 123.902 119.914 -0.305 0.000 2.348 248 V HA 0.498 4.614 4.120 -0.007 0.000 0.270 248 V C 0.330 176.237 176.094 -0.311 0.000 1.037 248 V CA -0.058 62.078 62.300 -0.273 0.000 0.872 248 V CB 1.178 32.907 31.823 -0.155 0.000 1.002 248 V HN 0.990 nan 8.190 nan 0.000 0.464 249 V N 4.239 123.913 119.914 -0.400 0.000 2.732 249 V HA 0.685 4.801 4.120 -0.007 0.000 0.310 249 V C -2.493 173.515 176.094 -0.143 0.000 1.053 249 V CA -2.572 59.487 62.300 -0.400 0.000 0.957 249 V CB 1.840 33.204 31.823 -0.765 0.000 1.018 249 V HN 0.646 nan 8.190 nan 0.000 0.452 250 P HA 0.273 nan 4.420 nan 0.000 0.218 250 P C -0.000 177.345 177.300 0.075 0.000 1.793 250 P CA -0.035 63.091 63.100 0.043 0.000 0.941 250 P CB -0.065 31.678 31.700 0.072 0.000 1.919 251 S N 1.484 117.210 115.700 0.043 0.000 2.506 251 S HA 0.380 4.846 4.470 -0.007 0.000 0.291 251 S C 1.197 175.867 174.600 0.118 0.000 1.230 251 S CA 0.479 58.732 58.200 0.088 0.000 1.107 251 S CB -0.718 62.529 63.200 0.077 0.000 0.942 251 S HN 0.489 nan 8.310 nan 0.000 0.502 252 G N 3.499 112.381 108.800 0.138 0.000 4.340 252 G HA2 0.095 4.051 3.960 -0.007 0.000 0.232 252 G HA3 0.095 4.051 3.960 -0.007 0.000 0.232 252 G C 0.368 175.346 174.900 0.130 0.000 3.572 252 G CA -0.547 44.641 45.100 0.146 0.000 0.648 252 G HN 0.595 nan 8.290 nan 0.000 0.221 253 E N 0.412 120.683 120.200 0.118 0.000 2.099 253 E HA 0.102 4.448 4.350 -0.007 0.000 0.191 253 E C 0.634 177.331 176.600 0.163 0.000 0.962 253 E CA 0.302 56.786 56.400 0.139 0.000 0.826 253 E CB 0.064 29.841 29.700 0.128 0.000 0.788 253 E HN 0.322 nan 8.360 nan 0.000 0.461 254 E N 0.855 121.147 120.200 0.153 0.000 2.291 254 E HA -0.195 4.151 4.350 -0.007 0.000 0.181 254 E C -1.057 175.704 176.600 0.268 0.000 1.480 254 E CA 0.354 56.867 56.400 0.189 0.000 0.674 254 E CB -1.147 28.668 29.700 0.192 0.000 1.108 254 E HN 0.101 nan 8.360 nan 0.000 0.357 255 Q N 0.872 120.819 119.800 0.245 0.000 2.815 255 Q HA 0.246 4.582 4.340 -0.007 0.000 0.329 255 Q C 0.308 176.452 176.000 0.240 0.000 1.037 255 Q CA -0.147 55.840 55.803 0.306 0.000 1.002 255 Q CB 0.566 29.487 28.738 0.305 0.000 1.274 255 Q HN 0.476 nan 8.270 nan 0.000 0.452 256 R N -0.928 119.689 120.500 0.194 0.000 2.546 256 R HA 0.230 4.566 4.340 -0.007 0.000 0.320 256 R C -0.787 175.483 176.300 -0.050 0.000 1.021 256 R CA -0.236 55.878 56.100 0.023 0.000 1.088 256 R CB 0.370 30.613 30.300 -0.094 0.000 1.278 256 R HN 0.113 nan 8.270 nan 0.000 0.557 257 Y N 1.423 121.830 120.300 0.179 0.000 2.330 257 Y HA 0.336 4.883 4.550 -0.006 0.000 0.336 257 Y C 0.537 176.700 175.900 0.439 0.000 1.036 257 Y CA -0.610 57.654 58.100 0.273 0.000 1.125 257 Y CB 1.965 40.499 38.460 0.124 0.000 1.194 257 Y HN 0.061 nan 8.280 nan 0.000 0.469 258 T N -0.600 114.315 114.554 0.602 0.000 2.887 258 T HA 0.461 4.807 4.350 -0.007 0.000 0.288 258 T C -0.846 174.015 174.700 0.269 0.000 1.021 258 T CA -0.908 61.439 62.100 0.411 0.000 1.000 258 T CB 1.325 70.306 68.868 0.188 0.000 1.034 258 T HN 0.779 nan 8.240 nan 0.000 0.467 259 c N 3.917 122.363 118.600 -0.256 0.000 2.319 259 c HA 0.554 5.120 4.570 -0.007 0.000 0.335 259 c C -0.265 173.575 174.090 -0.416 0.000 1.274 259 c CA -0.406 55.507 56.329 -0.694 0.000 1.806 259 c CB -0.957 40.849 42.510 -1.174 0.000 2.329 259 c HN 0.990 nan 8.230 nan 0.000 0.524 260 H N 4.046 122.953 119.070 -0.272 0.000 2.481 260 H HA 0.562 5.114 4.556 -0.007 0.000 0.333 260 H C -0.579 174.653 175.328 -0.160 0.000 1.066 260 H CA -0.237 55.720 56.048 -0.151 0.000 1.209 260 H CB 1.952 31.663 29.762 -0.086 0.000 1.445 260 H HN 0.603 nan 8.280 nan 0.000 0.488 261 V N 4.671 124.554 119.914 -0.052 0.000 2.483 261 V HA 0.275 4.391 4.120 -0.007 0.000 0.297 261 V C -1.104 174.968 176.094 -0.037 0.000 1.027 261 V CA -0.500 61.756 62.300 -0.074 0.000 0.855 261 V CB 1.879 33.631 31.823 -0.118 0.000 0.995 261 V HN 0.754 nan 8.190 nan 0.000 0.424 262 Q N 6.213 125.991 119.800 -0.037 0.000 2.333 262 Q HA 0.554 4.890 4.340 -0.007 0.000 0.267 262 Q C -1.333 174.666 176.000 -0.002 0.000 1.012 262 Q CA -0.565 55.228 55.803 -0.016 0.000 0.824 262 Q CB 2.421 31.145 28.738 -0.023 0.000 1.290 262 Q HN 0.907 nan 8.270 nan 0.000 0.449 263 H N 1.252 120.267 119.070 -0.092 0.000 3.046 263 H HA 0.105 4.656 4.556 -0.007 0.000 0.363 263 H C -0.106 175.199 175.328 -0.038 0.000 1.203 263 H CA -0.184 55.807 56.048 -0.096 0.000 1.169 263 H CB 1.701 31.379 29.762 -0.140 0.000 1.851 263 H HN 0.711 nan 8.280 nan 0.000 0.546 264 E N 2.232 122.160 120.200 -0.453 0.000 2.118 264 E HA -0.133 4.213 4.350 -0.007 0.000 0.195 264 E C 1.823 178.435 176.600 0.020 0.000 0.992 264 E CA 1.317 57.599 56.400 -0.198 0.000 0.804 264 E CB -0.024 29.524 29.700 -0.253 0.000 0.741 264 E HN 0.770 nan 8.360 nan 0.000 0.458 265 G N 0.985 109.927 108.800 0.237 0.000 2.498 265 G HA2 -0.127 3.829 3.960 -0.007 0.000 0.219 265 G HA3 -0.127 3.829 3.960 -0.007 0.000 0.219 265 G C 0.586 175.592 174.900 0.178 0.000 1.119 265 G CA 0.241 45.505 45.100 0.273 0.000 0.766 265 G HN 0.023 nan 8.290 nan 0.000 0.552 266 L N 0.451 121.769 121.223 0.158 0.000 2.292 266 L HA 0.278 4.614 4.340 -0.007 0.000 0.284 266 L C -1.163 175.741 176.870 0.057 0.000 1.065 266 L CA -1.846 53.051 54.840 0.095 0.000 0.806 266 L CB 1.889 43.997 42.059 0.082 0.000 1.175 266 L HN -0.089 nan 8.230 nan 0.000 0.431 267 P HA -0.061 nan 4.420 nan 0.000 0.215 267 P C -0.370 176.944 177.300 0.024 0.000 1.157 267 P CA 1.310 64.429 63.100 0.032 0.000 0.863 267 P CB 0.291 32.009 31.700 0.031 0.000 0.787 268 K N -1.593 118.821 120.400 0.024 0.000 2.502 268 K HA 0.364 4.680 4.320 -0.007 0.000 0.257 268 K C -2.795 173.816 176.600 0.018 0.000 0.938 268 K CA -2.310 53.988 56.287 0.019 0.000 0.819 268 K CB 1.696 34.206 32.500 0.017 0.000 1.333 268 K HN -0.217 nan 8.250 nan 0.000 0.434 269 P HA -0.021 nan 4.420 nan 0.000 0.263 269 P C -0.552 176.751 177.300 0.004 0.000 1.175 269 P CA 0.357 63.469 63.100 0.019 0.000 0.761 269 P CB 0.411 32.137 31.700 0.043 0.000 0.794 270 L N 2.458 123.669 121.223 -0.021 0.000 2.379 270 L HA 0.454 4.790 4.340 -0.007 0.000 0.269 270 L C 0.694 177.474 176.870 -0.149 0.000 1.084 270 L CA -0.111 54.694 54.840 -0.057 0.000 0.802 270 L CB 1.100 43.130 42.059 -0.047 0.000 1.175 270 L HN 0.295 nan 8.230 nan 0.000 0.448 271 T N 3.104 117.542 114.554 -0.193 0.000 2.881 271 T HA 0.659 5.005 4.350 -0.007 0.000 0.291 271 T C -0.715 173.870 174.700 -0.193 0.000 0.990 271 T CA -0.438 61.439 62.100 -0.371 0.000 0.976 271 T CB 1.399 70.023 68.868 -0.406 0.000 0.970 271 T HN 0.120 nan 8.240 nan 0.000 0.438 272 L N 2.560 123.678 121.223 -0.175 0.000 2.354 272 L HA 0.700 5.036 4.340 -0.007 0.000 0.264 272 L C 0.227 177.138 176.870 0.068 0.000 1.008 272 L CA -0.742 54.077 54.840 -0.035 0.000 0.819 272 L CB 2.077 44.130 42.059 -0.009 0.000 1.339 272 L HN 0.440 nan 8.230 nan 0.000 0.420 273 R N -0.256 120.332 120.500 0.146 0.000 2.923 273 R HA 0.414 4.750 4.340 -0.007 0.000 0.252 273 R C -1.559 174.949 176.300 0.347 0.000 1.130 273 R CA -0.766 55.489 56.100 0.258 0.000 1.043 273 R CB 1.307 31.714 30.300 0.178 0.000 1.205 273 R HN 0.580 nan 8.270 nan 0.000 0.495 274 W N 1.844 123.266 121.300 0.204 0.000 2.311 274 W HA 0.170 4.827 4.660 -0.004 0.000 0.310 274 W C -0.849 175.730 176.519 0.100 0.000 1.274 274 W CA -0.472 56.973 57.345 0.166 0.000 1.215 274 W CB 0.621 30.178 29.460 0.161 0.000 1.227 274 W HN 0.414 nan 8.180 nan 0.000 0.523 275 E N 7.353 127.434 120.200 -0.198 0.000 2.101 275 E HA 0.232 4.578 4.350 -0.007 0.000 0.260 275 E C -1.793 174.422 176.600 -0.642 0.000 0.897 275 E CA -1.657 54.519 56.400 -0.373 0.000 0.744 275 E CB 0.699 30.327 29.700 -0.119 0.000 1.140 275 E HN 0.261 nan 8.360 nan 0.000 0.419 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.549 63.100 -0.918 0.000 0.800 276 P CB 0.000 31.109 31.700 -0.985 0.000 0.726