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 3ahx_1_C DATA FIRST_RESID 4 DATA SEQUENCE LRFPKDFIFG TATAAYQIEG AYKEDEKGES IWDRFSHIPG NVAKMHNGDI DATA SEQUENCE ACDHYHRYKE DVQLLKSLGI KSYRFSIAWP RIFPKGFGEI NQKGIQFYRD DATA SEQUENCE LIDELIKNDI EPAITIYHWD LPQKLQDIGG WANPQVADYY VDYANLLFRE DATA SEQUENCE FGDRVKTWIT HNEPWVASYL GYALGVHAPG IKDMKMALLA AHNILLSHFK DATA SEQUENCE AVKAYRELEQ DGQIGITLNL STCYSNSADE EDIAAAHRSD GWNNRWFLDA DATA SEQUENCE ALKGTYPEDM IKIFSDTNIM PELPKELFTE VFETSDFLGI NYYTRQVVKN DATA SEQUENCE NSEAFIGAES VAMDNPKTEM GWEIYPQGLY DLLTRIHRDY GNIDLYITEN DATA SEQUENCE GAAFNDMVNR DGKVEDENRL DYLYTHFAAA LSAIEAGVPL KGYYIWSFMD DATA SEQUENCE NFEWAEGYEK RFGIVHVNYK TQERTIKKSA YWYKELIERS N 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.868 176.870 -0.004 0.000 1.165 4 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 4 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 5 R N 1.854 122.327 120.500 -0.046 0.000 2.512 5 R HA 0.623 4.963 4.340 0.000 0.000 0.291 5 R C -1.928 174.342 176.300 -0.049 0.000 1.097 5 R CA -0.451 55.658 56.100 0.016 0.000 0.940 5 R CB 1.391 31.680 30.300 -0.018 0.000 1.198 5 R HN 0.381 nan 8.270 nan 0.000 0.429 6 F N 3.793 123.742 119.950 -0.002 0.000 2.403 6 F HA 0.515 5.042 4.527 0.000 0.000 0.326 6 F C -1.519 174.276 175.800 -0.008 0.000 1.081 6 F CA -2.305 55.645 58.000 -0.083 0.000 1.041 6 F CB 0.837 39.721 39.000 -0.193 0.000 1.234 6 F HN 0.419 nan 8.300 nan 0.000 0.503 7 P HA -0.045 nan 4.420 nan 0.000 0.266 7 P C 0.491 177.911 177.300 0.199 0.000 1.193 7 P CA -0.122 63.056 63.100 0.130 0.000 0.770 7 P CB 0.485 32.253 31.700 0.114 0.000 0.836 8 K N 3.253 123.735 120.400 0.137 0.000 2.152 8 K HA -0.211 4.109 4.320 0.000 0.000 0.206 8 K C 0.619 177.298 176.600 0.132 0.000 1.048 8 K CA 2.277 58.641 56.287 0.128 0.000 0.933 8 K CB -0.931 31.615 32.500 0.077 0.000 0.721 8 K HN 0.496 nan 8.250 nan 0.000 0.447 9 D N -0.096 120.377 120.400 0.122 0.000 2.349 9 D HA -0.065 4.575 4.640 0.000 0.000 0.224 9 D C 0.437 176.790 176.300 0.087 0.000 1.029 9 D CA -0.515 53.539 54.000 0.089 0.000 0.879 9 D CB -0.773 40.067 40.800 0.067 0.000 0.906 9 D HN 0.205 nan 8.370 nan 0.000 0.528 10 F N 1.430 121.356 119.950 -0.039 0.000 2.538 10 F HA 0.133 4.660 4.527 0.000 0.000 0.371 10 F C 0.546 176.173 175.800 -0.289 0.000 1.087 10 F CA -0.600 57.293 58.000 -0.179 0.000 1.250 10 F CB 0.485 39.353 39.000 -0.220 0.000 1.110 10 F HN -0.205 nan 8.300 nan 0.000 0.570 11 I N 7.537 127.578 120.570 -0.881 0.000 2.337 11 I HA 0.071 4.241 4.170 0.000 0.000 0.291 11 I C -0.593 175.055 176.117 -0.781 0.000 1.046 11 I CA -0.123 60.817 61.300 -0.600 0.000 1.324 11 I CB -0.036 37.751 38.000 -0.356 0.000 1.409 11 I HN 0.416 nan 8.210 nan 0.000 0.494 12 F N 4.591 124.384 119.950 -0.261 0.000 2.411 12 F HA 0.639 5.166 4.527 -0.000 0.000 0.352 12 F C 0.869 176.550 175.800 -0.199 0.000 1.123 12 F CA -0.267 57.644 58.000 -0.148 0.000 1.044 12 F CB 1.808 40.694 39.000 -0.189 0.000 1.135 12 F HN 0.491 nan 8.300 nan 0.000 0.461 13 G N 0.822 109.584 108.800 -0.064 0.000 3.022 13 G HA2 0.643 4.603 3.960 0.000 0.000 0.284 13 G HA3 0.643 4.603 3.960 0.000 0.000 0.284 13 G C -1.462 173.631 174.900 0.321 0.000 1.375 13 G CA -0.732 44.305 45.100 -0.105 0.000 0.902 13 G HN 0.542 nan 8.290 nan 0.000 0.538 14 T N -1.786 113.032 114.554 0.440 0.000 2.868 14 T HA 0.711 5.061 4.350 0.000 0.000 0.306 14 T C -1.280 173.702 174.700 0.470 0.000 1.224 14 T CA 0.273 62.650 62.100 0.462 0.000 1.012 14 T CB 1.558 70.642 68.868 0.360 0.000 1.221 14 T HN 1.578 nan 8.240 nan 0.000 0.499 15 A N 1.738 124.761 122.820 0.338 0.000 2.475 15 A HA 0.921 5.241 4.320 0.000 0.000 0.301 15 A C -0.078 177.490 177.584 -0.027 0.000 1.059 15 A CA -0.434 51.729 52.037 0.209 0.000 0.710 15 A CB 1.653 20.890 19.000 0.394 0.000 1.288 15 A HN 1.172 nan 8.150 nan 0.000 0.408 16 T N -1.770 112.791 114.554 0.010 0.000 2.804 16 T HA 0.916 5.266 4.350 0.000 0.000 0.290 16 T C -0.399 174.392 174.700 0.151 0.000 1.099 16 T CA -0.207 61.840 62.100 -0.089 0.000 1.011 16 T CB 1.596 70.481 68.868 0.029 0.000 1.291 16 T HN 2.229 nan 8.240 nan 0.000 0.523 17 A N -0.399 122.467 122.820 0.075 0.000 2.515 17 A HA 0.883 5.203 4.320 0.000 0.000 0.298 17 A C 1.164 178.759 177.584 0.018 0.000 1.059 17 A CA -0.389 51.557 52.037 -0.151 0.000 0.698 17 A CB 1.095 19.640 19.000 -0.758 0.000 1.289 17 A HN 1.536 nan 8.150 nan 0.000 0.404 18 A N 0.757 123.664 122.820 0.146 0.000 1.873 18 A HA -0.152 4.168 4.320 0.000 0.000 0.218 18 A C 1.840 179.539 177.584 0.191 0.000 1.193 18 A CA 2.384 54.583 52.037 0.270 0.000 0.629 18 A CB -1.098 18.144 19.000 0.404 0.000 0.826 18 A HN 1.447 nan 8.150 nan 0.000 0.447 19 Y N 0.706 121.055 120.300 0.082 0.000 2.333 19 Y HA -0.195 4.355 4.550 -0.000 0.000 0.290 19 Y C 2.477 178.274 175.900 -0.171 0.000 1.144 19 Y CA 2.107 60.208 58.100 0.001 0.000 1.228 19 Y CB -0.252 38.257 38.460 0.081 0.000 0.985 19 Y HN 0.484 nan 8.280 nan 0.000 0.542 20 Q N -0.591 119.064 119.800 -0.241 0.000 2.311 20 Q HA -0.020 4.320 4.340 0.000 0.000 0.203 20 Q C 1.837 177.756 176.000 -0.135 0.000 0.954 20 Q CA 1.686 57.309 55.803 -0.300 0.000 0.885 20 Q CB 0.116 28.654 28.738 -0.333 0.000 0.963 20 Q HN 0.769 nan 8.270 nan 0.000 0.471 21 I N -4.619 115.908 120.570 -0.071 0.000 4.624 21 I HA 0.167 4.337 4.170 0.000 0.000 0.327 21 I C 1.404 177.570 176.117 0.082 0.000 1.295 21 I CA -0.026 61.279 61.300 0.009 0.000 1.267 21 I CB 0.254 38.239 38.000 -0.026 0.000 1.249 21 I HN -0.136 nan 8.210 nan 0.000 0.440 22 E N 2.483 122.735 120.200 0.087 0.000 2.107 22 E HA 0.157 4.507 4.350 0.000 0.000 0.191 22 E C 1.576 178.203 176.600 0.045 0.000 0.982 22 E CA 0.954 57.445 56.400 0.152 0.000 0.809 22 E CB -0.164 29.633 29.700 0.161 0.000 0.756 22 E HN 0.664 nan 8.360 nan 0.000 0.459 23 G N 0.961 109.732 108.800 -0.049 0.000 2.552 23 G HA2 -0.330 3.630 3.960 0.000 0.000 0.265 23 G HA3 -0.330 3.630 3.960 0.000 0.000 0.265 23 G C 0.483 175.335 174.900 -0.081 0.000 1.234 23 G CA 0.386 45.458 45.100 -0.045 0.000 0.944 23 G HN 0.968 nan 8.290 nan 0.000 0.568 24 A N -2.142 120.643 122.820 -0.059 0.000 2.550 24 A HA -0.052 4.268 4.320 0.000 0.000 0.298 24 A C 1.190 178.641 177.584 -0.221 0.000 1.485 24 A CA 2.329 54.235 52.037 -0.218 0.000 0.780 24 A CB -1.975 16.581 19.000 -0.740 0.000 1.045 24 A HN 2.554 nan 8.150 nan 0.000 0.423 25 Y N -1.561 118.648 120.300 -0.152 0.000 2.403 25 Y HA 0.083 4.633 4.550 -0.000 0.000 0.291 25 Y C 1.462 177.319 175.900 -0.072 0.000 1.143 25 Y CA 1.814 59.866 58.100 -0.080 0.000 1.257 25 Y CB -0.089 38.375 38.460 0.006 0.000 0.984 25 Y HN 0.412 nan 8.280 nan 0.000 0.550 26 K N 0.362 120.341 120.400 -0.702 0.000 2.402 26 K HA 0.156 4.476 4.320 0.000 0.000 0.204 26 K C -0.148 176.260 176.600 -0.320 0.000 1.056 26 K CA -0.125 55.821 56.287 -0.570 0.000 1.069 26 K CB 0.590 32.661 32.500 -0.715 0.000 0.888 26 K HN 0.361 nan 8.250 nan 0.000 0.546 27 E N 1.442 121.460 120.200 -0.303 0.000 2.374 27 E HA -0.023 4.327 4.350 0.000 0.000 0.260 27 E C -0.514 175.978 176.600 -0.180 0.000 1.101 27 E CA -0.101 56.168 56.400 -0.218 0.000 0.907 27 E CB 0.455 30.010 29.700 -0.241 0.000 1.014 27 E HN 0.077 nan 8.360 nan 0.000 0.427 28 D N 2.148 122.505 120.400 -0.073 0.000 2.737 28 D HA -0.199 4.441 4.640 0.000 0.000 0.233 28 D C -0.447 175.837 176.300 -0.026 0.000 1.155 28 D CA 1.355 55.347 54.000 -0.014 0.000 0.667 28 D CB -1.105 39.728 40.800 0.054 0.000 1.060 28 D HN 0.625 nan 8.370 nan 0.000 0.427 29 E N -2.119 118.050 120.200 -0.051 0.000 2.971 29 E HA -0.275 4.075 4.350 0.000 0.000 0.278 29 E C 0.438 177.012 176.600 -0.043 0.000 1.009 29 E CA 1.331 57.703 56.400 -0.046 0.000 0.862 29 E CB -1.028 28.658 29.700 -0.022 0.000 1.436 29 E HN 0.661 nan 8.360 nan 0.000 0.434 30 K N 0.621 120.982 120.400 -0.066 0.000 2.448 30 K HA 0.260 4.580 4.320 0.000 0.000 0.278 30 K C 0.769 177.347 176.600 -0.038 0.000 1.009 30 K CA 0.645 56.909 56.287 -0.039 0.000 0.995 30 K CB 0.409 32.864 32.500 -0.075 0.000 0.917 30 K HN 0.186 nan 8.250 nan 0.000 0.481 31 G N 2.628 111.426 108.800 -0.003 0.000 2.572 31 G HA2 0.034 3.994 3.960 0.000 0.000 0.261 31 G HA3 0.034 3.994 3.960 0.000 0.000 0.261 31 G C -0.829 174.070 174.900 -0.001 0.000 1.197 31 G CA -0.529 44.560 45.100 -0.018 0.000 0.870 31 G HN 0.812 nan 8.290 nan 0.000 0.548 32 E N -0.367 119.826 120.200 -0.012 0.000 2.384 32 E HA 0.274 4.624 4.350 0.000 0.000 0.266 32 E C 0.645 177.255 176.600 0.017 0.000 1.012 32 E CA -0.258 56.151 56.400 0.014 0.000 0.901 32 E CB 0.463 30.158 29.700 -0.008 0.000 0.967 32 E HN 0.473 nan 8.360 nan 0.000 0.435 33 S N 3.621 119.361 115.700 0.066 0.000 2.722 33 S HA 0.212 4.682 4.470 0.000 0.000 0.292 33 S C 1.471 176.087 174.600 0.028 0.000 1.135 33 S CA -0.544 57.696 58.200 0.066 0.000 1.003 33 S CB 0.778 64.074 63.200 0.159 0.000 1.067 33 S HN 0.677 nan 8.310 nan 0.000 0.546 34 I N -2.825 117.752 120.570 0.013 0.000 2.567 34 I HA 0.030 4.200 4.170 0.000 0.000 0.257 34 I C 1.550 177.569 176.117 -0.164 0.000 1.184 34 I CA 0.925 62.171 61.300 -0.090 0.000 1.451 34 I CB -0.372 37.544 38.000 -0.140 0.000 1.089 34 I HN 0.625 nan 8.210 nan 0.000 0.441 35 W N 1.973 123.195 121.300 -0.130 0.000 2.523 35 W HA -0.023 4.637 4.660 0.000 0.000 0.278 35 W C 2.271 178.673 176.519 -0.195 0.000 1.236 35 W CA 0.717 57.902 57.345 -0.266 0.000 1.306 35 W CB -0.057 28.951 29.460 -0.753 0.000 1.101 35 W HN 0.108 nan 8.180 nan 0.000 0.577 36 D N 0.050 120.483 120.400 0.055 0.000 2.123 36 D HA -0.197 4.443 4.640 0.000 0.000 0.196 36 D C 2.024 178.272 176.300 -0.087 0.000 0.992 36 D CA 1.387 55.407 54.000 0.034 0.000 0.833 36 D CB -0.294 40.544 40.800 0.063 0.000 0.954 36 D HN 0.043 nan 8.370 nan 0.000 0.455 37 R N 0.220 120.709 120.500 -0.018 0.000 2.062 37 R HA -0.102 4.238 4.340 0.000 0.000 0.231 37 R C 2.144 178.493 176.300 0.081 0.000 1.136 37 R CA 0.947 57.050 56.100 0.004 0.000 0.948 37 R CB -1.152 29.143 30.300 -0.008 0.000 0.845 37 R HN 0.115 nan 8.270 nan 0.000 0.430 38 F N 1.044 120.920 119.950 -0.123 0.000 2.102 38 F HA -0.150 4.377 4.527 0.000 0.000 0.298 38 F C 2.239 178.057 175.800 0.031 0.000 1.105 38 F CA 2.030 59.932 58.000 -0.163 0.000 1.239 38 F CB -0.576 38.118 39.000 -0.509 0.000 0.991 38 F HN 0.228 nan 8.300 nan 0.000 0.474 39 S N -1.891 113.978 115.700 0.282 0.000 2.522 39 S HA -0.129 4.341 4.470 0.000 0.000 0.227 39 S C 1.602 176.365 174.600 0.272 0.000 0.986 39 S CA 0.831 59.228 58.200 0.329 0.000 0.929 39 S CB -1.094 62.427 63.200 0.535 0.000 0.769 39 S HN 0.614 nan 8.310 nan 0.000 0.529 40 H N 0.053 119.145 119.070 0.036 0.000 2.539 40 H HA 0.387 4.943 4.556 0.000 0.000 0.269 40 H C -0.252 175.062 175.328 -0.024 0.000 0.980 40 H CA -0.066 55.987 56.048 0.009 0.000 1.152 40 H CB 0.290 30.070 29.762 0.029 0.000 1.407 40 H HN 0.410 nan 8.280 nan 0.000 0.564 41 I N 2.715 123.301 120.570 0.025 0.000 2.330 41 I HA 0.207 4.377 4.170 0.000 0.000 0.289 41 I C -2.276 173.777 176.117 -0.107 0.000 1.001 41 I CA -2.250 59.016 61.300 -0.056 0.000 1.193 41 I CB 1.732 39.670 38.000 -0.104 0.000 1.345 41 I HN -0.196 nan 8.210 nan 0.000 0.461 42 P HA 0.079 nan 4.420 nan 0.000 0.265 42 P C 0.837 178.075 177.300 -0.104 0.000 1.187 42 P CA 0.626 63.680 63.100 -0.076 0.000 0.766 42 P CB 0.629 32.297 31.700 -0.053 0.000 0.820 43 G N 2.348 111.088 108.800 -0.099 0.000 2.195 43 G HA2 -0.235 3.725 3.960 0.000 0.000 0.224 43 G HA3 -0.235 3.725 3.960 0.000 0.000 0.224 43 G C 1.058 175.873 174.900 -0.142 0.000 0.990 43 G CA -0.012 45.028 45.100 -0.101 0.000 0.639 43 G HN 0.494 nan 8.290 nan 0.000 0.514 44 N N -0.446 118.107 118.700 -0.244 0.000 2.432 44 N HA 0.263 5.003 4.740 0.000 0.000 0.174 44 N C 0.505 175.940 175.510 -0.125 0.000 1.037 44 N CA 1.221 54.019 53.050 -0.420 0.000 0.892 44 N CB 0.711 38.469 38.487 -1.215 0.000 1.049 44 N HN 0.402 nan 8.380 nan 0.000 0.442 45 V N 0.909 120.811 119.914 -0.020 0.000 2.656 45 V HA 0.614 4.734 4.120 0.000 0.000 0.307 45 V C -0.159 175.962 176.094 0.045 0.000 1.051 45 V CA -1.689 60.695 62.300 0.141 0.000 0.893 45 V CB 1.585 33.612 31.823 0.339 0.000 0.999 45 V HN 0.165 nan 8.190 nan 0.000 0.426 46 A N 4.465 127.295 122.820 0.016 0.000 2.565 46 A HA 0.354 4.674 4.320 0.000 0.000 0.237 46 A C 1.114 178.554 177.584 -0.239 0.000 1.053 46 A CA 0.200 52.190 52.037 -0.078 0.000 0.755 46 A CB -0.191 18.768 19.000 -0.068 0.000 0.980 46 A HN 0.998 nan 8.150 nan 0.000 0.506 47 K N 1.848 122.101 120.400 -0.246 0.000 3.193 47 K HA -0.228 4.092 4.320 0.000 0.000 0.294 47 K C 0.394 176.843 176.600 -0.251 0.000 1.185 47 K CA 1.144 57.225 56.287 -0.343 0.000 0.866 47 K CB -1.847 30.243 32.500 -0.684 0.000 1.227 47 K HN 1.265 nan 8.250 nan 0.000 0.467 48 M N -2.084 117.450 119.600 -0.111 0.000 2.751 48 M HA -0.231 4.249 4.480 0.000 0.000 0.199 48 M C 0.153 176.535 176.300 0.136 0.000 0.550 48 M CA 1.241 56.543 55.300 0.002 0.000 0.640 48 M CB -2.600 29.995 32.600 -0.008 0.000 2.351 48 M HN 0.384 nan 8.290 nan 0.000 0.613 49 H N 1.040 120.211 119.070 0.168 0.000 2.757 49 H HA 0.372 4.928 4.556 0.000 0.000 0.370 49 H C 0.786 176.308 175.328 0.323 0.000 1.172 49 H CA 0.315 56.528 56.048 0.275 0.000 1.426 49 H CB 0.689 30.660 29.762 0.348 0.000 1.438 49 H HN 0.564 nan 8.280 nan 0.000 0.612 50 N N -0.949 117.937 118.700 0.310 0.000 2.732 50 N HA 0.198 4.938 4.740 0.000 0.000 0.259 50 N C 0.098 175.303 175.510 -0.508 0.000 1.402 50 N CA -0.731 52.280 53.050 -0.065 0.000 0.829 50 N CB 0.795 39.298 38.487 0.026 0.000 1.495 50 N HN 0.532 nan 8.380 nan 0.000 0.511 51 G N -1.139 107.172 108.800 -0.815 0.000 3.262 51 G HA2 0.023 3.983 3.960 0.000 0.000 0.228 51 G HA3 0.023 3.983 3.960 0.000 0.000 0.228 51 G C -0.114 174.448 174.900 -0.563 0.000 1.197 51 G CA -0.154 44.293 45.100 -1.088 0.000 0.819 51 G HN 0.590 nan 8.290 nan 0.000 0.531 52 D N 0.839 121.008 120.400 -0.386 0.000 2.123 52 D HA -0.104 4.536 4.640 0.000 0.000 0.196 52 D C 2.190 178.447 176.300 -0.072 0.000 0.992 52 D CA 1.020 54.792 54.000 -0.380 0.000 0.833 52 D CB 0.215 40.748 40.800 -0.444 0.000 0.954 52 D HN 0.484 nan 8.370 nan 0.000 0.455 53 I N -0.952 119.558 120.570 -0.100 0.000 3.812 53 I HA 0.211 4.381 4.170 0.000 0.000 0.292 53 I C 1.507 177.598 176.117 -0.044 0.000 1.206 53 I CA 0.386 61.667 61.300 -0.033 0.000 1.370 53 I CB 0.029 38.011 38.000 -0.030 0.000 1.328 53 I HN -0.041 nan 8.210 nan 0.000 0.453 54 A N 0.777 123.547 122.820 -0.083 0.000 5.395 54 A HA -0.373 3.947 4.320 0.000 0.000 0.324 54 A C 1.396 179.027 177.584 0.078 0.000 1.813 54 A CA 1.793 53.842 52.037 0.021 0.000 0.714 54 A CB -1.953 17.039 19.000 -0.014 0.000 1.374 54 A HN 0.466 nan 8.150 nan 0.000 0.390 55 C N -0.081 119.299 119.300 0.134 0.000 2.613 55 C HA 0.433 4.893 4.460 0.000 0.000 0.273 55 C C 1.088 176.149 174.990 0.118 0.000 1.304 55 C CA 1.018 60.111 59.018 0.125 0.000 1.702 55 C CB -1.377 26.414 27.740 0.086 0.000 1.792 55 C HN 1.024 nan 8.230 nan 0.000 0.588 56 D N 0.031 120.505 120.400 0.124 0.000 2.811 56 D HA -0.265 4.375 4.640 0.000 0.000 0.231 56 D C 0.724 177.145 176.300 0.201 0.000 1.157 56 D CA 1.096 55.196 54.000 0.167 0.000 0.716 56 D CB -1.404 39.492 40.800 0.160 0.000 1.077 56 D HN 0.751 nan 8.370 nan 0.000 0.428 57 H N -1.477 117.660 119.070 0.111 0.000 2.457 57 H HA -0.083 4.473 4.556 0.000 0.000 0.294 57 H C 1.758 177.212 175.328 0.209 0.000 1.064 57 H CA 2.024 58.166 56.048 0.157 0.000 1.330 57 H CB -0.258 29.603 29.762 0.164 0.000 1.395 57 H HN 0.530 nan 8.280 nan 0.000 0.541 58 Y N -0.031 120.192 120.300 -0.129 0.000 2.207 58 Y HA -0.286 4.264 4.550 0.000 0.000 0.287 58 Y C 1.651 177.366 175.900 -0.310 0.000 1.156 58 Y CA 2.315 60.121 58.100 -0.491 0.000 1.182 58 Y CB -0.038 37.959 38.460 -0.773 0.000 0.979 58 Y HN 0.485 nan 8.280 nan 0.000 0.521 59 H N -2.029 117.113 119.070 0.120 0.000 2.582 59 H HA 0.253 4.809 4.556 0.000 0.000 0.269 59 H C 1.339 176.664 175.328 -0.005 0.000 0.962 59 H CA 0.336 56.425 56.048 0.069 0.000 1.230 59 H CB 0.289 30.092 29.762 0.069 0.000 1.445 59 H HN 0.095 nan 8.280 nan 0.000 0.528 60 R N 0.950 121.506 120.500 0.094 0.000 2.427 60 R HA 0.039 4.379 4.340 0.000 0.000 0.262 60 R C 0.701 176.947 176.300 -0.091 0.000 0.943 60 R CA -0.078 56.019 56.100 -0.005 0.000 1.081 60 R CB 0.000 30.334 30.300 0.056 0.000 1.166 60 R HN 0.513 nan 8.270 nan 0.000 0.534 61 Y N 0.294 120.446 120.300 -0.246 0.000 2.256 61 Y HA -0.097 4.453 4.550 -0.000 0.000 0.288 61 Y C 1.523 177.343 175.900 -0.134 0.000 1.155 61 Y CA 0.867 58.751 58.100 -0.360 0.000 1.203 61 Y CB -0.216 37.900 38.460 -0.574 0.000 0.980 61 Y HN -0.193 nan 8.280 nan 0.000 0.530 62 K N 0.584 120.541 120.400 -0.738 0.000 2.057 62 K HA -0.211 4.109 4.320 0.000 0.000 0.207 62 K C 2.177 178.661 176.600 -0.193 0.000 1.049 62 K CA 1.636 57.645 56.287 -0.462 0.000 0.931 62 K CB -0.267 31.921 32.500 -0.520 0.000 0.714 62 K HN 0.552 nan 8.250 nan 0.000 0.440 63 E N 1.265 121.373 120.200 -0.153 0.000 2.077 63 E HA -0.231 4.119 4.350 0.000 0.000 0.193 63 E C 1.261 177.864 176.600 0.006 0.000 0.989 63 E CA 1.490 57.852 56.400 -0.064 0.000 0.800 63 E CB 0.089 29.758 29.700 -0.052 0.000 0.746 63 E HN 0.188 nan 8.360 nan 0.000 0.452 64 D N 0.141 120.578 120.400 0.063 0.000 2.144 64 D HA -0.132 4.508 4.640 0.000 0.000 0.199 64 D C 2.066 178.459 176.300 0.156 0.000 0.984 64 D CA 0.855 54.977 54.000 0.204 0.000 0.834 64 D CB -0.154 40.873 40.800 0.379 0.000 0.955 64 D HN 0.110 nan 8.370 nan 0.000 0.465 65 V N 1.195 121.128 119.914 0.032 0.000 2.407 65 V HA -0.212 3.908 4.120 0.000 0.000 0.248 65 V C 2.470 178.529 176.094 -0.059 0.000 1.055 65 V CA 1.335 63.594 62.300 -0.069 0.000 1.049 65 V CB -0.350 31.438 31.823 -0.059 0.000 0.662 65 V HN 0.160 nan 8.190 nan 0.000 0.455 66 Q N -0.339 119.444 119.800 -0.029 0.000 2.124 66 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 66 Q C 2.276 178.279 176.000 0.005 0.000 0.977 66 Q CA 1.512 57.302 55.803 -0.022 0.000 0.850 66 Q CB -0.461 28.262 28.738 -0.025 0.000 0.901 66 Q HN 0.558 nan 8.270 nan 0.000 0.429 67 L N 0.064 121.323 121.223 0.060 0.000 2.046 67 L HA -0.202 4.138 4.340 0.000 0.000 0.208 67 L C 2.457 179.372 176.870 0.076 0.000 1.077 67 L CA 0.865 55.776 54.840 0.119 0.000 0.747 67 L CB -0.584 41.628 42.059 0.255 0.000 0.896 67 L HN 0.192 nan 8.230 nan 0.000 0.432 68 L N -0.034 121.159 121.223 -0.049 0.000 1.989 68 L HA -0.291 4.049 4.340 0.000 0.000 0.211 68 L C 2.757 179.550 176.870 -0.129 0.000 1.071 68 L CA 1.670 56.361 54.840 -0.249 0.000 0.749 68 L CB -0.544 41.235 42.059 -0.466 0.000 0.890 68 L HN 0.287 nan 8.230 nan 0.000 0.431 69 K N -0.226 120.118 120.400 -0.093 0.000 2.057 69 K HA -0.168 4.152 4.320 0.000 0.000 0.207 69 K C 2.176 178.750 176.600 -0.043 0.000 1.049 69 K CA 1.691 57.939 56.287 -0.064 0.000 0.931 69 K CB -0.007 32.463 32.500 -0.051 0.000 0.714 69 K HN 0.109 nan 8.250 nan 0.000 0.440 70 S N 0.844 116.531 115.700 -0.021 0.000 2.419 70 S HA -0.052 4.418 4.470 0.000 0.000 0.233 70 S C 1.487 176.086 174.600 -0.001 0.000 1.016 70 S CA 0.910 59.111 58.200 0.001 0.000 0.974 70 S CB -0.056 63.158 63.200 0.024 0.000 0.786 70 S HN 0.302 nan 8.310 nan 0.000 0.492 71 L N 0.299 121.509 121.223 -0.022 0.000 2.592 71 L HA 0.244 4.584 4.340 0.000 0.000 0.227 71 L C 1.558 178.366 176.870 -0.103 0.000 1.127 71 L CA 0.234 55.049 54.840 -0.040 0.000 0.884 71 L CB -0.373 41.680 42.059 -0.010 0.000 1.065 71 L HN 0.428 nan 8.230 nan 0.000 0.457 72 G N 1.313 110.055 108.800 -0.097 0.000 2.179 72 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 72 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 72 G C 0.271 175.078 174.900 -0.155 0.000 1.010 72 G CA -0.055 44.971 45.100 -0.123 0.000 0.736 72 G HN 0.335 nan 8.290 nan 0.000 0.513 73 I N -0.458 120.029 120.570 -0.139 0.000 2.452 73 I HA 0.242 4.412 4.170 0.000 0.000 0.287 73 I C 1.231 177.302 176.117 -0.076 0.000 1.079 73 I CA 0.106 61.333 61.300 -0.121 0.000 1.387 73 I CB 1.308 39.253 38.000 -0.091 0.000 1.404 73 I HN -0.027 nan 8.210 nan 0.000 0.522 74 K N 2.931 123.303 120.400 -0.047 0.000 2.374 74 K HA 0.209 4.529 4.320 0.000 0.000 0.202 74 K C -0.113 176.492 176.600 0.010 0.000 1.040 74 K CA 0.080 56.354 56.287 -0.021 0.000 1.085 74 K CB 0.611 33.099 32.500 -0.020 0.000 0.873 74 K HN 0.456 nan 8.250 nan 0.000 0.539 75 S N -0.178 115.540 115.700 0.031 0.000 2.547 75 S HA 0.451 4.921 4.470 0.000 0.000 0.281 75 S C -2.167 172.588 174.600 0.260 0.000 1.118 75 S CA -0.622 57.639 58.200 0.101 0.000 0.947 75 S CB 0.614 63.818 63.200 0.006 0.000 1.053 75 S HN 0.169 nan 8.310 nan 0.000 0.482 76 Y N 4.290 124.693 120.300 0.172 0.000 2.346 76 Y HA 0.552 5.102 4.550 -0.000 0.000 0.332 76 Y C -0.558 175.487 175.900 0.241 0.000 0.985 76 Y CA -0.794 57.422 58.100 0.194 0.000 1.112 76 Y CB 1.040 39.542 38.460 0.070 0.000 1.170 76 Y HN 0.744 nan 8.280 nan 0.000 0.447 77 R N 7.216 127.580 120.500 -0.228 0.000 2.265 77 R HA 0.564 4.904 4.340 0.000 0.000 0.319 77 R C -1.676 174.282 176.300 -0.570 0.000 1.006 77 R CA -0.301 55.525 56.100 -0.458 0.000 0.880 77 R CB 0.398 30.373 30.300 -0.541 0.000 1.077 77 R HN 0.624 nan 8.270 nan 0.000 0.454 78 F N 0.639 120.256 119.950 -0.556 0.000 2.664 78 F HA 0.594 5.121 4.527 0.000 0.000 0.317 78 F C -1.027 174.693 175.800 -0.133 0.000 1.108 78 F CA -1.160 56.621 58.000 -0.365 0.000 0.957 78 F CB 1.321 40.121 39.000 -0.333 0.000 1.365 78 F HN 0.415 nan 8.300 nan 0.000 0.475 79 S N 1.246 117.036 115.700 0.150 0.000 2.578 79 S HA 0.764 5.234 4.470 0.000 0.000 0.301 79 S C -0.910 173.838 174.600 0.247 0.000 1.091 79 S CA -0.712 57.551 58.200 0.104 0.000 1.032 79 S CB 1.321 64.619 63.200 0.164 0.000 1.064 79 S HN 0.722 nan 8.310 nan 0.000 0.508 80 I N 2.112 122.728 120.570 0.076 0.000 2.359 80 I HA 0.415 4.585 4.170 0.000 0.000 0.294 80 I C 0.484 176.755 176.117 0.257 0.000 0.987 80 I CA -0.836 60.392 61.300 -0.121 0.000 1.225 80 I CB 1.529 39.335 38.000 -0.323 0.000 1.366 80 I HN 0.908 nan 8.210 nan 0.000 0.466 81 A N 7.059 130.114 122.820 0.392 0.000 2.410 81 A HA -0.002 4.318 4.320 0.000 0.000 0.292 81 A C 0.764 178.637 177.584 0.482 0.000 1.232 81 A CA -0.356 51.968 52.037 0.477 0.000 0.893 81 A CB -0.191 19.102 19.000 0.488 0.000 1.131 81 A HN 0.964 nan 8.150 nan 0.000 0.530 82 W N 5.457 126.865 121.300 0.179 0.000 2.304 82 W HA -0.132 4.528 4.660 0.000 0.000 0.315 82 W C -1.548 174.976 176.519 0.009 0.000 1.233 82 W CA 2.380 59.611 57.345 -0.190 0.000 1.261 82 W CB -1.481 27.774 29.460 -0.341 0.000 1.150 82 W HN 0.565 nan 8.180 nan 0.000 0.494 83 P HA -0.105 nan 4.420 nan 0.000 0.226 83 P C 1.472 178.883 177.300 0.185 0.000 1.153 83 P CA 1.768 64.960 63.100 0.155 0.000 0.777 83 P CB -0.288 31.471 31.700 0.099 0.000 0.794 84 R N -0.878 119.781 120.500 0.265 0.000 2.189 84 R HA 0.013 4.353 4.340 0.000 0.000 0.218 84 R C 1.600 178.041 176.300 0.234 0.000 1.074 84 R CA 0.867 57.118 56.100 0.252 0.000 0.991 84 R CB -0.318 30.219 30.300 0.395 0.000 0.883 84 R HN 0.228 nan 8.270 nan 0.000 0.457 85 I N -0.983 119.740 120.570 0.255 0.000 2.729 85 I HA 0.028 4.198 4.170 0.000 0.000 0.256 85 I C 0.448 176.444 176.117 -0.201 0.000 1.115 85 I CA 0.864 62.211 61.300 0.077 0.000 1.446 85 I CB -0.311 37.805 38.000 0.192 0.000 1.176 85 I HN -0.115 nan 8.210 nan 0.000 0.446 86 F N 2.040 122.138 119.950 0.247 0.000 2.359 86 F HA 0.369 4.896 4.527 -0.000 0.000 0.369 86 F C -1.723 174.095 175.800 0.030 0.000 1.084 86 F CA -1.632 56.458 58.000 0.149 0.000 1.096 86 F CB 0.977 40.130 39.000 0.254 0.000 1.335 86 F HN -0.157 nan 8.300 nan 0.000 0.457 87 P HA -0.128 nan 4.420 nan 0.000 0.222 87 P C 0.600 177.870 177.300 -0.050 0.000 1.147 87 P CA 1.428 64.540 63.100 0.020 0.000 0.790 87 P CB 0.195 31.891 31.700 -0.006 0.000 0.780 88 K N -2.102 118.248 120.400 -0.082 0.000 2.399 88 K HA 0.339 4.659 4.320 0.000 0.000 0.204 88 K C 1.201 177.655 176.600 -0.243 0.000 1.023 88 K CA 0.509 56.675 56.287 -0.201 0.000 1.127 88 K CB 0.165 32.476 32.500 -0.315 0.000 0.856 88 K HN 0.051 nan 8.250 nan 0.000 0.514 89 G N 1.695 110.403 108.800 -0.154 0.000 2.299 89 G HA2 -0.315 3.645 3.960 0.000 0.000 0.237 89 G HA3 -0.315 3.645 3.960 0.000 0.000 0.237 89 G C 0.043 174.931 174.900 -0.020 0.000 1.027 89 G CA 0.586 45.565 45.100 -0.203 0.000 0.619 89 G HN 0.375 nan 8.290 nan 0.000 0.513 90 F N -2.754 116.989 119.950 -0.344 0.000 2.779 90 F HA 0.727 5.254 4.527 0.000 0.000 0.316 90 F C 0.915 176.657 175.800 -0.097 0.000 1.164 90 F CA 0.177 57.860 58.000 -0.529 0.000 0.924 90 F CB 0.864 39.294 39.000 -0.949 0.000 1.348 90 F HN 1.732 nan 8.300 nan 0.000 0.467 91 G N 0.467 109.292 108.800 0.041 0.000 2.603 91 G HA2 -0.141 3.819 3.960 0.000 0.000 0.245 91 G HA3 -0.141 3.819 3.960 0.000 0.000 0.245 91 G C -0.650 174.384 174.900 0.224 0.000 1.195 91 G CA -0.122 45.006 45.100 0.046 0.000 0.953 91 G HN 0.971 nan 8.290 nan 0.000 0.566 92 E N 1.141 121.397 120.200 0.093 0.000 2.585 92 E HA 0.167 4.517 4.350 0.000 0.000 0.252 92 E C 0.590 177.231 176.600 0.069 0.000 0.981 92 E CA 0.316 56.762 56.400 0.076 0.000 0.943 92 E CB 0.147 29.852 29.700 0.009 0.000 0.923 92 E HN 0.369 nan 8.360 nan 0.000 0.486 93 I N 3.877 124.441 120.570 -0.011 0.000 2.496 93 I HA -0.053 4.117 4.170 0.000 0.000 0.285 93 I C 1.008 177.045 176.117 -0.134 0.000 1.080 93 I CA -0.066 61.093 61.300 -0.235 0.000 1.404 93 I CB 0.432 38.320 38.000 -0.187 0.000 1.403 93 I HN 0.242 nan 8.210 nan 0.000 0.539 94 N N 6.162 124.772 118.700 -0.149 0.000 2.469 94 N HA 0.068 4.808 4.740 0.000 0.000 0.239 94 N C 0.703 176.215 175.510 0.004 0.000 1.053 94 N CA -0.174 52.853 53.050 -0.038 0.000 0.937 94 N CB 1.007 39.492 38.487 -0.003 0.000 1.163 94 N HN 0.478 nan 8.380 nan 0.000 0.509 95 Q N 2.759 122.569 119.800 0.016 0.000 2.226 95 Q HA -0.087 4.253 4.340 0.000 0.000 0.204 95 Q C 0.939 176.991 176.000 0.086 0.000 0.975 95 Q CA 1.176 57.005 55.803 0.043 0.000 0.866 95 Q CB 0.171 28.928 28.738 0.032 0.000 0.915 95 Q HN 0.638 nan 8.270 nan 0.000 0.440 96 K N -0.405 120.048 120.400 0.088 0.000 2.148 96 K HA -0.070 4.250 4.320 0.000 0.000 0.204 96 K C 2.068 178.780 176.600 0.186 0.000 1.050 96 K CA 1.124 57.483 56.287 0.120 0.000 0.942 96 K CB -0.177 32.385 32.500 0.103 0.000 0.724 96 K HN 0.241 nan 8.250 nan 0.000 0.446 97 G N 1.545 110.466 108.800 0.202 0.000 2.394 97 G HA2 -0.185 3.775 3.960 0.000 0.000 0.215 97 G HA3 -0.185 3.775 3.960 0.000 0.000 0.215 97 G C 1.529 176.688 174.900 0.432 0.000 1.165 97 G CA 0.353 45.645 45.100 0.320 0.000 0.784 97 G HN 0.095 nan 8.290 nan 0.000 0.535 98 I N 0.224 120.993 120.570 0.332 0.000 2.226 98 I HA -0.208 3.962 4.170 0.000 0.000 0.245 98 I C 2.842 179.181 176.117 0.370 0.000 1.100 98 I CA 1.400 62.938 61.300 0.396 0.000 1.374 98 I CB -0.109 38.004 38.000 0.188 0.000 1.057 98 I HN 0.167 nan 8.210 nan 0.000 0.413 99 Q N 0.601 120.535 119.800 0.224 0.000 2.124 99 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 99 Q C 1.999 178.038 176.000 0.065 0.000 0.977 99 Q CA 1.840 57.730 55.803 0.144 0.000 0.850 99 Q CB -0.474 28.326 28.738 0.103 0.000 0.901 99 Q HN 0.504 nan 8.270 nan 0.000 0.429 100 F N -0.553 119.340 119.950 -0.095 0.000 2.102 100 F HA -0.221 4.306 4.527 0.000 0.000 0.298 100 F C 1.353 176.864 175.800 -0.481 0.000 1.105 100 F CA 1.567 59.325 58.000 -0.404 0.000 1.239 100 F CB -0.555 38.120 39.000 -0.541 0.000 0.991 100 F HN 0.137 nan 8.300 nan 0.000 0.474 101 Y N 0.250 120.392 120.300 -0.262 0.000 2.293 101 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 101 Y C 2.695 178.331 175.900 -0.440 0.000 1.137 101 Y CA 1.538 59.358 58.100 -0.466 0.000 1.202 101 Y CB -0.855 37.476 38.460 -0.214 0.000 0.990 101 Y HN 0.063 nan 8.280 nan 0.000 0.537 102 R N 0.622 121.151 120.500 0.049 0.000 2.073 102 R HA -0.172 4.168 4.340 0.000 0.000 0.234 102 R C 1.512 177.768 176.300 -0.072 0.000 1.134 102 R CA 2.138 58.333 56.100 0.158 0.000 0.952 102 R CB -0.252 30.222 30.300 0.290 0.000 0.850 102 R HN 0.182 nan 8.270 nan 0.000 0.433 103 D N 0.446 120.719 120.400 -0.211 0.000 2.144 103 D HA -0.159 4.481 4.640 0.000 0.000 0.199 103 D C 1.809 177.880 176.300 -0.382 0.000 0.984 103 D CA 0.904 54.754 54.000 -0.251 0.000 0.834 103 D CB -0.208 40.432 40.800 -0.267 0.000 0.955 103 D HN 0.195 nan 8.370 nan 0.000 0.465 104 L N 0.675 121.443 121.223 -0.759 0.000 2.027 104 L HA -0.070 4.270 4.340 0.000 0.000 0.206 104 L C 2.109 178.779 176.870 -0.333 0.000 1.074 104 L CA 1.358 55.775 54.840 -0.704 0.000 0.745 104 L CB -0.512 40.919 42.059 -1.046 0.000 0.898 104 L HN -0.028 nan 8.230 nan 0.000 0.433 105 I N -0.186 120.224 120.570 -0.266 0.000 2.163 105 I HA -0.304 3.866 4.170 0.000 0.000 0.243 105 I C 2.218 178.309 176.117 -0.043 0.000 1.085 105 I CA 1.791 63.032 61.300 -0.097 0.000 1.347 105 I CB -0.470 37.480 38.000 -0.083 0.000 1.044 105 I HN 0.379 nan 8.210 nan 0.000 0.408 106 D N 0.615 120.991 120.400 -0.041 0.000 2.144 106 D HA -0.250 4.390 4.640 0.000 0.000 0.199 106 D C 2.034 178.330 176.300 -0.005 0.000 0.984 106 D CA 1.239 55.237 54.000 -0.003 0.000 0.834 106 D CB 0.073 40.879 40.800 0.010 0.000 0.955 106 D HN 0.169 nan 8.370 nan 0.000 0.465 107 E N -0.427 119.765 120.200 -0.013 0.000 2.106 107 E HA -0.085 4.265 4.350 0.000 0.000 0.192 107 E C 2.148 178.740 176.600 -0.013 0.000 0.984 107 E CA 0.787 57.192 56.400 0.009 0.000 0.806 107 E CB -0.231 29.518 29.700 0.083 0.000 0.750 107 E HN 0.365 nan 8.360 nan 0.000 0.458 108 L N -0.099 121.110 121.223 -0.025 0.000 2.005 108 L HA -0.145 4.195 4.340 0.000 0.000 0.207 108 L C 2.446 179.315 176.870 -0.001 0.000 1.072 108 L CA 1.193 56.023 54.840 -0.016 0.000 0.744 108 L CB -0.424 41.650 42.059 0.024 0.000 0.895 108 L HN 0.191 nan 8.230 nan 0.000 0.433 109 I N -0.305 120.271 120.570 0.009 0.000 2.226 109 I HA -0.285 3.885 4.170 0.000 0.000 0.245 109 I C 2.689 178.809 176.117 0.006 0.000 1.100 109 I CA 1.059 62.367 61.300 0.013 0.000 1.374 109 I CB -0.464 37.550 38.000 0.023 0.000 1.057 109 I HN 0.276 nan 8.210 nan 0.000 0.413 110 K N 1.374 121.775 120.400 0.002 0.000 2.211 110 K HA -0.164 4.156 4.320 0.000 0.000 0.204 110 K C 0.958 177.552 176.600 -0.010 0.000 1.047 110 K CA 1.478 57.764 56.287 -0.002 0.000 0.935 110 K CB -0.196 32.303 32.500 -0.002 0.000 0.728 110 K HN 0.387 nan 8.250 nan 0.000 0.452 111 N N 1.873 120.563 118.700 -0.016 0.000 2.273 111 N HA -0.002 4.738 4.740 0.000 0.000 0.231 111 N C -0.907 174.588 175.510 -0.025 0.000 1.134 111 N CA 0.127 53.162 53.050 -0.025 0.000 0.856 111 N CB 0.523 38.988 38.487 -0.037 0.000 1.068 111 N HN 0.144 nan 8.380 nan 0.000 0.510 112 D N 0.510 120.901 120.400 -0.014 0.000 2.907 112 D HA -0.167 4.473 4.640 0.000 0.000 0.226 112 D C -0.247 176.047 176.300 -0.010 0.000 1.141 112 D CA 0.740 54.733 54.000 -0.011 0.000 0.779 112 D CB -1.456 39.334 40.800 -0.016 0.000 1.095 112 D HN 0.406 nan 8.370 nan 0.000 0.430 113 I N 0.835 121.403 120.570 -0.003 0.000 2.406 113 I HA 0.130 4.300 4.170 0.000 0.000 0.290 113 I C 0.618 176.759 176.117 0.041 0.000 0.999 113 I CA -0.704 60.604 61.300 0.013 0.000 1.124 113 I CB 1.715 39.714 38.000 -0.002 0.000 1.289 113 I HN -0.274 nan 8.210 nan 0.000 0.441 114 E N 7.827 128.054 120.200 0.046 0.000 2.152 114 E HA 0.264 4.614 4.350 0.000 0.000 0.285 114 E C -2.331 174.309 176.600 0.067 0.000 1.043 114 E CA -1.746 54.675 56.400 0.036 0.000 0.839 114 E CB 0.869 30.573 29.700 0.007 0.000 1.069 114 E HN 0.237 nan 8.360 nan 0.000 0.399 115 P HA 0.200 nan 4.420 nan 0.000 0.279 115 P C -1.171 176.019 177.300 -0.184 0.000 1.239 115 P CA -0.416 62.725 63.100 0.068 0.000 0.789 115 P CB 1.091 32.871 31.700 0.133 0.000 0.933 116 A N 4.297 126.933 122.820 -0.307 0.000 2.343 116 A HA 0.664 4.984 4.320 0.000 0.000 0.308 116 A C -0.458 176.675 177.584 -0.751 0.000 1.092 116 A CA -0.799 50.937 52.037 -0.503 0.000 0.751 116 A CB 0.646 19.380 19.000 -0.444 0.000 1.203 116 A HN 0.455 nan 8.150 nan 0.000 0.452 117 I N 2.225 122.296 120.570 -0.830 0.000 2.362 117 I HA 0.268 4.438 4.170 0.000 0.000 0.289 117 I C -0.046 175.842 176.117 -0.381 0.000 0.994 117 I CA -0.340 60.444 61.300 -0.861 0.000 1.158 117 I CB 2.128 39.561 38.000 -0.945 0.000 1.315 117 I HN 0.556 nan 8.210 nan 0.000 0.451 118 T N 6.892 121.266 114.554 -0.301 0.000 2.729 118 T HA 0.327 4.677 4.350 0.000 0.000 0.296 118 T C 1.518 176.242 174.700 0.041 0.000 0.928 118 T CA -0.195 61.869 62.100 -0.060 0.000 1.045 118 T CB 0.930 69.807 68.868 0.015 0.000 0.902 118 T HN 0.387 nan 8.240 nan 0.000 0.500 119 I N 1.752 122.395 120.570 0.122 0.000 2.252 119 I HA -0.051 4.119 4.170 0.000 0.000 0.245 119 I C 0.410 176.761 176.117 0.391 0.000 1.102 119 I CA 1.165 62.548 61.300 0.139 0.000 1.385 119 I CB 0.079 38.073 38.000 -0.010 0.000 1.064 119 I HN 0.540 nan 8.210 nan 0.000 0.414 120 Y N 0.117 120.553 120.300 0.227 0.000 2.326 120 Y HA 0.358 4.908 4.550 -0.000 0.000 0.329 120 Y C -0.471 175.607 175.900 0.296 0.000 0.973 120 Y CA -1.076 57.245 58.100 0.367 0.000 1.162 120 Y CB 0.702 39.356 38.460 0.322 0.000 1.147 120 Y HN 0.020 nan 8.280 nan 0.000 0.456 121 H N 6.467 125.390 119.070 -0.245 0.000 2.551 121 H HA 0.215 4.771 4.556 0.000 0.000 0.238 121 H C -0.866 174.218 175.328 -0.406 0.000 1.345 121 H CA -0.207 55.606 56.048 -0.391 0.000 1.105 121 H CB 0.014 29.645 29.762 -0.219 0.000 1.805 121 H HN 0.836 nan 8.280 nan 0.000 0.553 122 W N 0.093 120.912 121.300 -0.802 0.000 1.619 122 W HA -0.220 4.440 4.660 -0.000 0.000 0.250 122 W C -0.341 176.227 176.519 0.082 0.000 1.014 122 W CA 0.803 57.922 57.345 -0.377 0.000 0.427 122 W CB -2.273 27.043 29.460 -0.240 0.000 2.027 122 W HN 0.581 nan 8.180 nan 0.000 1.216 123 D N 0.774 121.339 120.400 0.275 0.000 3.110 123 D HA 0.404 5.044 4.640 0.000 0.000 0.254 123 D C 0.303 176.887 176.300 0.473 0.000 1.283 123 D CA -0.423 53.836 54.000 0.432 0.000 0.944 123 D CB -0.486 40.556 40.800 0.404 0.000 1.066 123 D HN 0.066 nan 8.370 nan 0.000 0.496 124 L N 0.792 122.373 121.223 0.597 0.000 2.525 124 L HA 0.205 4.545 4.340 0.000 0.000 0.278 124 L C -2.290 174.550 176.870 -0.050 0.000 1.218 124 L CA -1.095 53.931 54.840 0.309 0.000 0.878 124 L CB 0.215 42.428 42.059 0.256 0.000 1.127 124 L HN -0.020 nan 8.230 nan 0.000 0.492 125 P HA -0.034 nan 4.420 nan 0.000 0.264 125 P C -0.251 176.923 177.300 -0.210 0.000 1.183 125 P CA 0.140 63.054 63.100 -0.309 0.000 0.763 125 P CB 0.632 32.014 31.700 -0.530 0.000 0.807 126 Q N 4.595 124.325 119.800 -0.116 0.000 2.135 126 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 126 Q C 1.425 177.365 176.000 -0.100 0.000 0.981 126 Q CA 1.933 57.681 55.803 -0.091 0.000 0.856 126 Q CB -0.434 28.270 28.738 -0.057 0.000 0.902 126 Q HN 0.190 nan 8.270 nan 0.000 0.425 127 K N -0.045 120.288 120.400 -0.112 0.000 2.211 127 K HA -0.088 4.232 4.320 0.000 0.000 0.204 127 K C 1.910 178.461 176.600 -0.082 0.000 1.047 127 K CA 0.952 57.185 56.287 -0.088 0.000 0.935 127 K CB -0.197 32.243 32.500 -0.100 0.000 0.728 127 K HN 0.368 nan 8.250 nan 0.000 0.452 128 L N 0.230 121.360 121.223 -0.156 0.000 2.179 128 L HA -0.103 4.237 4.340 0.000 0.000 0.208 128 L C 2.515 179.306 176.870 -0.132 0.000 1.096 128 L CA 0.606 55.350 54.840 -0.160 0.000 0.779 128 L CB -0.282 41.580 42.059 -0.329 0.000 0.922 128 L HN 0.081 nan 8.230 nan 0.000 0.443 129 Q N 0.572 120.298 119.800 -0.123 0.000 2.170 129 Q HA -0.204 4.136 4.340 0.000 0.000 0.203 129 Q C 1.555 177.531 176.000 -0.040 0.000 0.976 129 Q CA 1.520 57.280 55.803 -0.071 0.000 0.858 129 Q CB -0.104 28.590 28.738 -0.073 0.000 0.907 129 Q HN 0.360 nan 8.270 nan 0.000 0.433 130 D N -0.137 120.239 120.400 -0.040 0.000 2.263 130 D HA -0.105 4.535 4.640 0.000 0.000 0.208 130 D C 1.141 177.438 176.300 -0.005 0.000 0.971 130 D CA 1.079 55.067 54.000 -0.020 0.000 0.867 130 D CB -0.070 40.720 40.800 -0.017 0.000 0.929 130 D HN 0.639 nan 8.370 nan 0.000 0.492 131 I N -4.164 116.404 120.570 -0.005 0.000 3.856 131 I HA 0.454 4.624 4.170 0.000 0.000 0.333 131 I C 1.030 177.146 176.117 -0.002 0.000 1.525 131 I CA -0.061 61.243 61.300 0.007 0.000 1.173 131 I CB 0.313 38.333 38.000 0.033 0.000 1.175 131 I HN -0.043 nan 8.210 nan 0.000 0.424 132 G N 0.678 109.480 108.800 0.003 0.000 2.176 132 G HA2 -0.139 3.821 3.960 0.000 0.000 0.232 132 G HA3 -0.139 3.821 3.960 0.000 0.000 0.232 132 G C 0.949 175.881 174.900 0.054 0.000 0.986 132 G CA -0.164 44.954 45.100 0.031 0.000 0.643 132 G HN 1.386 nan 8.290 nan 0.000 0.522 133 G N -0.415 108.372 108.800 -0.021 0.000 2.614 133 G HA2 -0.332 3.628 3.960 0.000 0.000 0.303 133 G HA3 -0.332 3.628 3.960 0.000 0.000 0.303 133 G C 0.906 175.718 174.900 -0.147 0.000 1.270 133 G CA 1.106 46.149 45.100 -0.094 0.000 0.988 133 G HN 1.097 nan 8.290 nan 0.000 0.551 134 W N 1.171 122.508 121.300 0.061 0.000 2.611 134 W HA 0.308 4.968 4.660 0.000 0.000 0.251 134 W C 2.851 179.264 176.519 -0.175 0.000 1.265 134 W CA 1.047 58.325 57.345 -0.110 0.000 1.295 134 W CB -0.247 29.089 29.460 -0.207 0.000 1.129 134 W HN 0.733 nan 8.180 nan 0.000 0.630 135 A N 0.042 122.861 122.820 -0.002 0.000 2.119 135 A HA -0.105 4.215 4.320 0.000 0.000 0.217 135 A C 0.967 178.566 177.584 0.026 0.000 1.153 135 A CA 0.789 52.821 52.037 -0.008 0.000 0.692 135 A CB -0.471 18.532 19.000 0.004 0.000 0.799 135 A HN 0.128 nan 8.150 nan 0.000 0.458 136 N N -0.443 118.268 118.700 0.018 0.000 2.444 136 N HA 0.334 5.074 4.740 0.000 0.000 0.262 136 N C -2.406 173.103 175.510 -0.001 0.000 0.974 136 N CA -2.415 50.633 53.050 -0.003 0.000 0.933 136 N CB 1.643 40.114 38.487 -0.027 0.000 1.137 136 N HN -0.185 nan 8.380 nan 0.000 0.498 137 P HA -0.140 nan 4.420 nan 0.000 0.218 137 P C 0.721 177.989 177.300 -0.054 0.000 1.146 137 P CA 1.395 64.508 63.100 0.022 0.000 0.813 137 P CB 0.370 32.082 31.700 0.020 0.000 0.778 138 Q N -0.991 118.727 119.800 -0.136 0.000 2.170 138 Q HA -0.096 4.244 4.340 0.000 0.000 0.203 138 Q C 2.001 177.771 176.000 -0.383 0.000 0.976 138 Q CA 1.070 56.677 55.803 -0.327 0.000 0.858 138 Q CB -0.627 27.894 28.738 -0.362 0.000 0.907 138 Q HN 0.147 nan 8.270 nan 0.000 0.433 139 V N 0.817 120.634 119.914 -0.162 0.000 2.427 139 V HA -0.260 3.860 4.120 0.000 0.000 0.248 139 V C 2.235 178.332 176.094 0.005 0.000 1.051 139 V CA 1.685 63.934 62.300 -0.086 0.000 1.048 139 V CB -0.881 30.766 31.823 -0.294 0.000 0.666 139 V HN 0.401 nan 8.190 nan 0.000 0.456 140 A N 0.046 122.910 122.820 0.073 0.000 1.902 140 A HA -0.260 4.060 4.320 0.000 0.000 0.217 140 A C 1.984 179.702 177.584 0.223 0.000 1.181 140 A CA 2.087 54.286 52.037 0.271 0.000 0.623 140 A CB -0.613 18.537 19.000 0.251 0.000 0.818 140 A HN 0.535 nan 8.150 nan 0.000 0.443 141 D N -1.234 119.185 120.400 0.032 0.000 2.144 141 D HA -0.138 4.502 4.640 0.000 0.000 0.199 141 D C 1.632 177.945 176.300 0.022 0.000 0.984 141 D CA 1.289 55.269 54.000 -0.032 0.000 0.834 141 D CB -0.428 40.259 40.800 -0.188 0.000 0.955 141 D HN 0.569 nan 8.370 nan 0.000 0.465 142 Y N -0.241 120.106 120.300 0.077 0.000 2.293 142 Y HA -0.157 4.393 4.550 0.000 0.000 0.291 142 Y C 2.254 178.245 175.900 0.151 0.000 1.137 142 Y CA 0.143 58.303 58.100 0.101 0.000 1.202 142 Y CB -1.077 37.480 38.460 0.162 0.000 0.990 142 Y HN 0.106 nan 8.280 nan 0.000 0.537 143 Y N 0.105 120.555 120.300 0.251 0.000 2.165 143 Y HA -0.238 4.312 4.550 -0.000 0.000 0.286 143 Y C 2.233 178.076 175.900 -0.096 0.000 1.155 143 Y CA 1.709 59.764 58.100 -0.075 0.000 1.164 143 Y CB -0.594 37.999 38.460 0.221 0.000 0.978 143 Y HN -0.107 nan 8.280 nan 0.000 0.513 144 V N 0.927 120.867 119.914 0.043 0.000 2.343 144 V HA -0.304 3.816 4.120 0.000 0.000 0.247 144 V C 2.034 177.996 176.094 -0.219 0.000 1.051 144 V CA 2.161 64.397 62.300 -0.107 0.000 1.036 144 V CB -0.744 31.121 31.823 0.069 0.000 0.654 144 V HN 0.433 nan 8.190 nan 0.000 0.451 145 D N -0.707 119.631 120.400 -0.103 0.000 2.123 145 D HA -0.223 4.417 4.640 0.000 0.000 0.196 145 D C 1.961 178.177 176.300 -0.141 0.000 0.992 145 D CA 1.810 55.758 54.000 -0.087 0.000 0.833 145 D CB -0.373 40.420 40.800 -0.012 0.000 0.954 145 D HN 0.617 nan 8.370 nan 0.000 0.455 146 Y N 1.693 121.760 120.300 -0.387 0.000 2.145 146 Y HA -0.110 4.440 4.550 0.000 0.000 0.286 146 Y C 2.247 177.822 175.900 -0.540 0.000 1.145 146 Y CA 1.554 59.417 58.100 -0.394 0.000 1.148 146 Y CB -0.588 37.348 38.460 -0.873 0.000 0.981 146 Y HN -0.057 nan 8.280 nan 0.000 0.507 147 A N 0.860 123.007 122.820 -1.122 0.000 1.902 147 A HA -0.230 4.090 4.320 0.000 0.000 0.217 147 A C 2.204 178.900 177.584 -1.479 0.000 1.181 147 A CA 1.821 53.004 52.037 -1.423 0.000 0.623 147 A CB -0.952 17.271 19.000 -1.294 0.000 0.818 147 A HN 0.610 nan 8.150 nan 0.000 0.443 148 N N -0.090 118.089 118.700 -0.869 0.000 2.137 148 N HA -0.163 4.577 4.740 0.000 0.000 0.190 148 N C 1.745 177.034 175.510 -0.368 0.000 1.017 148 N CA 1.577 54.321 53.050 -0.510 0.000 0.859 148 N CB -0.464 37.908 38.487 -0.192 0.000 1.002 148 N HN 0.612 nan 8.380 nan 0.000 0.428 149 L N 0.915 121.963 121.223 -0.291 0.000 2.046 149 L HA -0.111 4.229 4.340 0.000 0.000 0.208 149 L C 2.083 178.806 176.870 -0.245 0.000 1.077 149 L CA 1.003 55.753 54.840 -0.150 0.000 0.747 149 L CB -0.233 41.859 42.059 0.054 0.000 0.896 149 L HN 0.105 nan 8.230 nan 0.000 0.432 150 L N -0.995 119.991 121.223 -0.395 0.000 2.046 150 L HA -0.227 4.113 4.340 0.000 0.000 0.208 150 L C 2.580 179.405 176.870 -0.075 0.000 1.077 150 L CA 1.127 55.849 54.840 -0.197 0.000 0.747 150 L CB -0.766 41.135 42.059 -0.263 0.000 0.896 150 L HN 0.227 nan 8.230 nan 0.000 0.432 151 F N 0.435 120.171 119.950 -0.356 0.000 2.134 151 F HA -0.127 4.400 4.527 0.000 0.000 0.299 151 F C 2.734 178.485 175.800 -0.082 0.000 1.097 151 F CA 0.932 58.758 58.000 -0.290 0.000 1.264 151 F CB -0.980 37.832 39.000 -0.313 0.000 1.001 151 F HN -0.037 nan 8.300 nan 0.000 0.479 152 R N 0.133 120.661 120.500 0.046 0.000 2.075 152 R HA -0.118 4.222 4.340 0.000 0.000 0.232 152 R C 2.057 178.318 176.300 -0.066 0.000 1.126 152 R CA 1.328 57.425 56.100 -0.005 0.000 0.963 152 R CB -0.392 29.887 30.300 -0.035 0.000 0.858 152 R HN 0.232 nan 8.270 nan 0.000 0.435 153 E N -0.255 119.812 120.200 -0.223 0.000 2.107 153 E HA -0.086 4.264 4.350 0.000 0.000 0.191 153 E C 1.337 177.681 176.600 -0.427 0.000 0.982 153 E CA 1.180 57.284 56.400 -0.494 0.000 0.809 153 E CB 0.145 29.234 29.700 -1.020 0.000 0.756 153 E HN 0.295 nan 8.360 nan 0.000 0.459 154 F N -1.196 118.906 119.950 0.254 0.000 2.767 154 F HA 0.320 4.847 4.527 -0.000 0.000 0.323 154 F C 2.037 178.074 175.800 0.396 0.000 1.091 154 F CA 0.060 58.243 58.000 0.305 0.000 1.192 154 F CB -0.231 38.976 39.000 0.345 0.000 1.056 154 F HN -0.041 nan 8.300 nan 0.000 0.571 155 G N 0.688 109.841 108.800 0.588 0.000 2.509 155 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 155 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 155 G C 1.117 176.234 174.900 0.362 0.000 1.124 155 G CA 1.126 46.594 45.100 0.613 0.000 0.776 155 G HN 0.412 nan 8.290 nan 0.000 0.547 156 D N -0.145 120.407 120.400 0.252 0.000 2.348 156 D HA -0.015 4.625 4.640 0.000 0.000 0.216 156 D C 2.114 178.509 176.300 0.158 0.000 0.970 156 D CA 0.479 54.579 54.000 0.166 0.000 0.889 156 D CB -0.117 40.753 40.800 0.116 0.000 0.912 156 D HN 0.393 nan 8.370 nan 0.000 0.524 157 R N -0.455 120.161 120.500 0.193 0.000 2.412 157 R HA 0.267 4.607 4.340 0.000 0.000 0.212 157 R C -0.174 176.182 176.300 0.095 0.000 0.878 157 R CA -0.096 56.085 56.100 0.135 0.000 1.022 157 R CB 1.225 31.608 30.300 0.138 0.000 1.265 157 R HN 0.009 nan 8.270 nan 0.000 0.620 158 V N 3.003 122.986 119.914 0.114 0.000 2.407 158 V HA 0.202 4.322 4.120 0.000 0.000 0.278 158 V C 0.504 176.573 176.094 -0.042 0.000 1.037 158 V CA -0.161 62.075 62.300 -0.108 0.000 0.900 158 V CB 1.623 33.182 31.823 -0.440 0.000 0.983 158 V HN 0.102 nan 8.190 nan 0.000 0.459 159 K N 2.027 122.356 120.400 -0.120 0.000 2.413 159 K HA 0.269 4.589 4.320 0.000 0.000 0.204 159 K C 0.111 176.668 176.600 -0.070 0.000 1.041 159 K CA 0.036 56.336 56.287 0.021 0.000 1.082 159 K CB 1.289 33.822 32.500 0.056 0.000 0.871 159 K HN 0.627 nan 8.250 nan 0.000 0.535 160 T N 0.766 115.120 114.554 -0.334 0.000 2.881 160 T HA 0.458 4.808 4.350 0.000 0.000 0.291 160 T C -1.313 173.101 174.700 -0.477 0.000 0.990 160 T CA -0.513 61.397 62.100 -0.317 0.000 0.976 160 T CB 0.988 69.617 68.868 -0.399 0.000 0.970 160 T HN 0.044 nan 8.240 nan 0.000 0.438 161 W N 2.808 124.041 121.300 -0.111 0.000 2.785 161 W HA 0.697 5.357 4.660 -0.000 0.000 0.333 161 W C -0.732 175.780 176.519 -0.012 0.000 1.062 161 W CA -0.867 56.406 57.345 -0.120 0.000 1.233 161 W CB 1.229 30.552 29.460 -0.229 0.000 1.413 161 W HN 0.420 nan 8.180 nan 0.000 0.489 162 I N 3.023 123.711 120.570 0.196 0.000 2.382 162 I HA 0.136 4.306 4.170 0.000 0.000 0.286 162 I C 1.364 177.557 176.117 0.127 0.000 1.002 162 I CA -0.373 61.001 61.300 0.122 0.000 1.135 162 I CB 1.946 39.971 38.000 0.042 0.000 1.288 162 I HN 0.634 nan 8.210 nan 0.000 0.448 163 T N 1.820 116.456 114.554 0.136 0.000 2.777 163 T HA -0.048 4.302 4.350 0.000 0.000 0.266 163 T C 0.755 175.481 174.700 0.044 0.000 1.040 163 T CA 1.229 63.450 62.100 0.202 0.000 1.141 163 T CB -0.074 69.019 68.868 0.376 0.000 0.868 163 T HN 0.480 nan 8.240 nan 0.000 0.444 164 H N 0.567 119.683 119.070 0.077 0.000 2.894 164 H HA 0.487 5.043 4.556 -0.000 0.000 0.367 164 H C -1.344 173.951 175.328 -0.056 0.000 1.144 164 H CA -1.025 55.057 56.048 0.055 0.000 1.180 164 H CB 1.876 31.587 29.762 -0.085 0.000 1.758 164 H HN 0.227 nan 8.280 nan 0.000 0.541 165 N N 1.714 120.425 118.700 0.019 0.000 2.422 165 N HA 0.050 4.790 4.740 0.000 0.000 0.266 165 N C -0.744 174.767 175.510 0.001 0.000 1.007 165 N CA -0.205 52.717 53.050 -0.213 0.000 0.941 165 N CB 0.630 38.602 38.487 -0.858 0.000 1.115 165 N HN 0.589 nan 8.380 nan 0.000 0.492 166 E N 1.898 122.067 120.200 -0.051 0.000 2.246 166 E HA -0.181 4.169 4.350 0.000 0.000 0.173 166 E C -1.752 174.815 176.600 -0.055 0.000 1.532 166 E CA 0.020 56.412 56.400 -0.014 0.000 0.672 166 E CB -0.553 29.242 29.700 0.158 0.000 1.078 166 E HN 0.675 nan 8.360 nan 0.000 0.338 167 P HA -0.215 nan 4.420 nan 0.000 0.220 167 P C 1.287 178.260 177.300 -0.545 0.000 1.148 167 P CA 1.193 64.031 63.100 -0.436 0.000 0.803 167 P CB -0.071 31.292 31.700 -0.562 0.000 0.782 168 W N 1.072 121.719 121.300 -1.089 0.000 2.358 168 W HA -0.190 4.470 4.660 0.000 0.000 0.303 168 W C 2.017 178.341 176.519 -0.325 0.000 1.208 168 W CA 1.362 58.262 57.345 -0.741 0.000 1.274 168 W CB -0.718 28.285 29.460 -0.762 0.000 1.138 168 W HN -0.303 nan 8.180 nan 0.000 0.515 169 V N 1.217 121.185 119.914 0.090 0.000 2.270 169 V HA -0.298 3.822 4.120 0.000 0.000 0.245 169 V C 2.530 178.365 176.094 -0.431 0.000 1.043 169 V CA 2.257 64.509 62.300 -0.081 0.000 1.014 169 V CB -1.847 29.964 31.823 -0.020 0.000 0.645 169 V HN 0.332 nan 8.190 nan 0.000 0.447 170 A N 0.903 123.388 122.820 -0.558 0.000 1.917 170 A HA -0.259 4.061 4.320 0.000 0.000 0.219 170 A C 2.544 180.006 177.584 -0.203 0.000 1.182 170 A CA 2.830 54.524 52.037 -0.571 0.000 0.633 170 A CB -0.786 17.976 19.000 -0.397 0.000 0.819 170 A HN 0.707 nan 8.150 nan 0.000 0.448 171 S N -2.162 113.448 115.700 -0.150 0.000 2.362 171 S HA -0.125 4.345 4.470 0.000 0.000 0.221 171 S C 2.030 176.633 174.600 0.005 0.000 1.032 171 S CA 1.284 59.481 58.200 -0.006 0.000 0.973 171 S CB -0.793 62.418 63.200 0.019 0.000 0.849 171 S HN 0.562 nan 8.310 nan 0.000 0.465 172 Y N 1.892 121.993 120.300 -0.331 0.000 2.184 172 Y HA 0.227 4.777 4.550 0.000 0.000 0.290 172 Y C 1.947 177.614 175.900 -0.388 0.000 1.129 172 Y CA 0.867 58.714 58.100 -0.421 0.000 1.144 172 Y CB -0.568 37.374 38.460 -0.863 0.000 0.995 172 Y HN 0.197 nan 8.280 nan 0.000 0.513 173 L N -0.455 120.487 121.223 -0.469 0.000 2.179 173 L HA 0.053 4.393 4.340 0.000 0.000 0.208 173 L C 2.596 179.210 176.870 -0.427 0.000 1.096 173 L CA 1.740 56.248 54.840 -0.554 0.000 0.779 173 L CB -1.149 40.468 42.059 -0.737 0.000 0.922 173 L HN 0.334 nan 8.230 nan 0.000 0.443 174 G N -2.419 106.177 108.800 -0.340 0.000 2.453 174 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 174 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 174 G C 1.138 175.765 174.900 -0.455 0.000 1.147 174 G CA 0.395 45.256 45.100 -0.398 0.000 0.802 174 G HN 0.370 nan 8.290 nan 0.000 0.535 175 Y N -0.733 119.427 120.300 -0.233 0.000 2.430 175 Y HA 0.506 5.056 4.550 0.000 0.000 0.254 175 Y C 2.426 178.203 175.900 -0.205 0.000 1.088 175 Y CA 0.145 58.140 58.100 -0.174 0.000 1.267 175 Y CB 0.615 39.015 38.460 -0.100 0.000 1.204 175 Y HN 0.224 nan 8.280 nan 0.000 0.515 176 A N -0.536 122.192 122.820 -0.154 0.000 1.963 176 A HA 0.207 4.527 4.320 0.000 0.000 0.207 176 A C 1.607 178.975 177.584 -0.361 0.000 1.243 176 A CA 0.605 52.485 52.037 -0.261 0.000 0.728 176 A CB -0.383 18.442 19.000 -0.292 0.000 0.895 176 A HN 0.305 nan 8.150 nan 0.000 0.467 177 L N -1.182 119.757 121.223 -0.473 0.000 2.513 177 L HA 0.252 4.592 4.340 0.000 0.000 0.222 177 L C 1.680 178.390 176.870 -0.266 0.000 1.096 177 L CA 0.609 55.195 54.840 -0.424 0.000 0.857 177 L CB -0.088 41.629 42.059 -0.570 0.000 1.026 177 L HN 0.545 nan 8.230 nan 0.000 0.469 178 G N 0.356 109.006 108.800 -0.251 0.000 2.168 178 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 178 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 178 G C 0.766 175.637 174.900 -0.049 0.000 0.997 178 G CA 0.528 45.532 45.100 -0.161 0.000 0.708 178 G HN 0.191 nan 8.290 nan 0.000 0.520 179 V N -0.584 119.269 119.914 -0.102 0.000 3.052 179 V HA 0.170 4.290 4.120 0.000 0.000 0.254 179 V C 1.293 177.525 176.094 0.231 0.000 1.100 179 V CA 1.452 63.787 62.300 0.058 0.000 1.112 179 V CB -0.148 31.628 31.823 -0.078 0.000 0.738 179 V HN 0.651 nan 8.190 nan 0.000 0.469 180 H N -1.417 117.462 119.070 -0.318 0.000 2.710 180 H HA 0.651 5.207 4.556 0.000 0.000 0.361 180 H C 0.196 174.595 175.328 -1.549 0.000 1.175 180 H CA -0.647 54.997 56.048 -0.674 0.000 1.206 180 H CB 1.688 31.245 29.762 -0.341 0.000 1.750 180 H HN 0.317 nan 8.280 nan 0.000 0.553 181 A N 2.169 123.637 122.820 -2.253 0.000 2.531 181 A HA 0.032 4.352 4.320 0.000 0.000 0.236 181 A C -1.652 175.354 177.584 -0.964 0.000 1.062 181 A CA -0.836 50.081 52.037 -1.867 0.000 0.760 181 A CB -0.139 17.704 19.000 -1.929 0.000 0.995 181 A HN 0.581 nan 8.150 nan 0.000 0.501 182 P HA 0.116 nan 4.420 nan 0.000 0.249 182 P C 0.761 177.763 177.300 -0.498 0.000 1.229 182 P CA 0.964 63.690 63.100 -0.624 0.000 0.788 182 P CB 0.095 31.484 31.700 -0.518 0.000 1.072 183 G N 0.493 108.941 108.800 -0.587 0.000 2.182 183 G HA2 -0.237 3.723 3.960 0.000 0.000 0.248 183 G HA3 -0.237 3.723 3.960 0.000 0.000 0.248 183 G C -0.009 174.774 174.900 -0.195 0.000 1.042 183 G CA -0.350 44.613 45.100 -0.230 0.000 0.775 183 G HN 0.321 nan 8.290 nan 0.000 0.501 184 I N -0.493 119.892 120.570 -0.309 0.000 2.612 184 I HA 0.377 4.547 4.170 0.000 0.000 0.295 184 I C 0.756 176.778 176.117 -0.159 0.000 1.011 184 I CA -0.278 60.904 61.300 -0.197 0.000 1.326 184 I CB 1.298 39.194 38.000 -0.173 0.000 1.427 184 I HN -0.025 nan 8.210 nan 0.000 0.537 185 K N 3.816 124.147 120.400 -0.115 0.000 2.877 185 K HA 0.252 4.572 4.320 0.000 0.000 0.176 185 K C -1.257 175.275 176.600 -0.113 0.000 1.075 185 K CA -0.292 55.916 56.287 -0.132 0.000 0.939 185 K CB 0.428 32.856 32.500 -0.119 0.000 1.237 185 K HN 0.380 nan 8.250 nan 0.000 0.607 186 D N 2.103 122.442 120.400 -0.101 0.000 2.323 186 D HA 0.077 4.717 4.640 0.000 0.000 0.242 186 D C 0.506 176.736 176.300 -0.117 0.000 1.347 186 D CA -0.452 53.492 54.000 -0.092 0.000 0.988 186 D CB 1.277 42.049 40.800 -0.047 0.000 1.314 186 D HN 0.104 nan 8.370 nan 0.000 0.564 187 M N 3.810 123.300 119.600 -0.182 0.000 2.108 187 M HA -0.077 4.403 4.480 0.000 0.000 0.261 187 M C 1.750 177.897 176.300 -0.255 0.000 1.066 187 M CA 1.873 57.020 55.300 -0.255 0.000 1.107 187 M CB -0.123 32.270 32.600 -0.345 0.000 1.356 187 M HN 0.375 nan 8.290 nan 0.000 0.406 188 K N -0.678 119.601 120.400 -0.202 0.000 2.057 188 K HA -0.212 4.108 4.320 0.000 0.000 0.207 188 K C 2.150 178.672 176.600 -0.131 0.000 1.049 188 K CA 1.908 58.089 56.287 -0.177 0.000 0.931 188 K CB -0.305 32.119 32.500 -0.126 0.000 0.714 188 K HN 0.507 nan 8.250 nan 0.000 0.440 189 M N -0.030 119.516 119.600 -0.091 0.000 2.175 189 M HA -0.108 4.372 4.480 0.000 0.000 0.264 189 M C 1.932 178.173 176.300 -0.097 0.000 1.063 189 M CA 1.643 56.907 55.300 -0.059 0.000 1.119 189 M CB -0.056 32.548 32.600 0.007 0.000 1.377 189 M HN 0.229 nan 8.290 nan 0.000 0.415 190 A N 0.598 123.368 122.820 -0.083 0.000 1.933 190 A HA -0.116 4.204 4.320 0.000 0.000 0.218 190 A C 1.973 179.510 177.584 -0.078 0.000 1.175 190 A CA 1.383 53.375 52.037 -0.076 0.000 0.628 190 A CB -0.895 18.083 19.000 -0.035 0.000 0.814 190 A HN 0.601 nan 8.150 nan 0.000 0.444 191 L N -1.160 119.986 121.223 -0.128 0.000 2.156 191 L HA -0.084 4.256 4.340 0.000 0.000 0.208 191 L C 2.454 179.354 176.870 0.049 0.000 1.095 191 L CA 0.683 55.477 54.840 -0.077 0.000 0.770 191 L CB -0.351 41.553 42.059 -0.258 0.000 0.914 191 L HN 0.464 nan 8.230 nan 0.000 0.439 192 L N 0.162 121.380 121.223 -0.008 0.000 2.056 192 L HA -0.088 4.252 4.340 0.000 0.000 0.207 192 L C 2.623 179.530 176.870 0.061 0.000 1.078 192 L CA 1.931 56.796 54.840 0.042 0.000 0.749 192 L CB -0.655 41.398 42.059 -0.009 0.000 0.901 192 L HN 0.120 nan 8.230 nan 0.000 0.433 193 A N -0.257 122.513 122.820 -0.083 0.000 1.908 193 A HA -0.138 4.182 4.320 0.000 0.000 0.218 193 A C 2.470 180.032 177.584 -0.036 0.000 1.181 193 A CA 1.949 53.889 52.037 -0.162 0.000 0.627 193 A CB -1.250 17.368 19.000 -0.637 0.000 0.818 193 A HN 0.589 nan 8.150 nan 0.000 0.445 194 A N -1.081 121.783 122.820 0.073 0.000 1.902 194 A HA -0.199 4.121 4.320 0.000 0.000 0.217 194 A C 2.028 179.804 177.584 0.320 0.000 1.181 194 A CA 2.188 54.382 52.037 0.262 0.000 0.623 194 A CB -0.914 18.381 19.000 0.491 0.000 0.818 194 A HN 0.750 nan 8.150 nan 0.000 0.443 195 H N 0.472 119.707 119.070 0.276 0.000 2.319 195 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 195 H C 1.983 177.472 175.328 0.269 0.000 1.092 195 H CA 2.157 58.422 56.048 0.361 0.000 1.302 195 H CB -0.049 29.880 29.762 0.278 0.000 1.373 195 H HN 0.425 nan 8.280 nan 0.000 0.497 196 N N 0.087 118.912 118.700 0.208 0.000 2.244 196 N HA -0.105 4.635 4.740 0.000 0.000 0.183 196 N C 2.111 177.651 175.510 0.051 0.000 1.016 196 N CA 1.211 54.358 53.050 0.161 0.000 0.866 196 N CB -0.122 38.515 38.487 0.251 0.000 0.980 196 N HN 0.437 nan 8.380 nan 0.000 0.430 197 I N 0.955 121.420 120.570 -0.175 0.000 2.226 197 I HA -0.247 3.923 4.170 0.000 0.000 0.245 197 I C 2.049 177.858 176.117 -0.512 0.000 1.100 197 I CA 0.896 61.783 61.300 -0.687 0.000 1.374 197 I CB -0.168 37.237 38.000 -0.991 0.000 1.057 197 I HN 0.048 nan 8.210 nan 0.000 0.413 198 L N -0.007 121.057 121.223 -0.265 0.000 2.046 198 L HA -0.216 4.124 4.340 0.000 0.000 0.208 198 L C 2.486 179.164 176.870 -0.319 0.000 1.077 198 L CA 1.221 55.845 54.840 -0.360 0.000 0.747 198 L CB -0.435 41.451 42.059 -0.288 0.000 0.896 198 L HN 0.246 nan 8.230 nan 0.000 0.432 199 L N -0.576 120.635 121.223 -0.019 0.000 2.042 199 L HA -0.233 4.107 4.340 0.000 0.000 0.210 199 L C 2.881 179.812 176.870 0.101 0.000 1.076 199 L CA 1.643 56.573 54.840 0.150 0.000 0.749 199 L CB -0.724 41.418 42.059 0.138 0.000 0.893 199 L HN 0.439 nan 8.230 nan 0.000 0.432 200 S N -1.151 114.574 115.700 0.042 0.000 2.383 200 S HA -0.284 4.186 4.470 0.000 0.000 0.227 200 S C 1.937 176.615 174.600 0.132 0.000 1.026 200 S CA 1.277 59.550 58.200 0.122 0.000 0.981 200 S CB -0.595 62.648 63.200 0.072 0.000 0.818 200 S HN 0.607 nan 8.310 nan 0.000 0.472 201 H N 1.379 120.362 119.070 -0.144 0.000 2.267 201 H HA -0.062 4.494 4.556 -0.000 0.000 0.297 201 H C 1.550 176.794 175.328 -0.140 0.000 1.080 201 H CA 2.235 58.184 56.048 -0.164 0.000 1.278 201 H CB -0.826 28.661 29.762 -0.458 0.000 1.365 201 H HN 0.420 nan 8.280 nan 0.000 0.489 202 F N 1.256 121.032 119.950 -0.290 0.000 2.161 202 F HA -0.092 4.435 4.527 0.000 0.000 0.300 202 F C 2.480 178.167 175.800 -0.188 0.000 1.089 202 F CA 1.399 59.189 58.000 -0.350 0.000 1.282 202 F CB -0.477 38.400 39.000 -0.205 0.000 1.010 202 F HN 0.202 nan 8.300 nan 0.000 0.485 203 K N -0.002 120.469 120.400 0.118 0.000 2.097 203 K HA -0.064 4.256 4.320 0.000 0.000 0.205 203 K C 2.349 179.001 176.600 0.088 0.000 1.050 203 K CA 1.180 57.528 56.287 0.103 0.000 0.938 203 K CB -0.530 32.048 32.500 0.131 0.000 0.718 203 K HN 0.237 nan 8.250 nan 0.000 0.442 204 A N 1.202 124.092 122.820 0.117 0.000 1.898 204 A HA -0.096 4.224 4.320 0.000 0.000 0.216 204 A C 2.399 180.054 177.584 0.118 0.000 1.181 204 A CA 1.191 53.320 52.037 0.153 0.000 0.620 204 A CB -0.569 18.570 19.000 0.232 0.000 0.819 204 A HN 0.051 nan 8.150 nan 0.000 0.442 205 V N 0.465 120.350 119.914 -0.048 0.000 2.295 205 V HA -0.276 3.844 4.120 0.000 0.000 0.246 205 V C 2.548 178.625 176.094 -0.028 0.000 1.049 205 V CA 2.364 64.609 62.300 -0.091 0.000 1.024 205 V CB -0.659 31.011 31.823 -0.255 0.000 0.648 205 V HN 0.710 nan 8.190 nan 0.000 0.447 206 K N 0.417 120.798 120.400 -0.031 0.000 2.032 206 K HA -0.228 4.092 4.320 0.000 0.000 0.209 206 K C 2.172 178.768 176.600 -0.006 0.000 1.048 206 K CA 1.803 58.075 56.287 -0.025 0.000 0.927 206 K CB -0.356 32.135 32.500 -0.016 0.000 0.712 206 K HN 0.419 nan 8.250 nan 0.000 0.441 207 A N 0.345 123.193 122.820 0.045 0.000 1.902 207 A HA -0.200 4.120 4.320 0.000 0.000 0.217 207 A C 2.077 179.670 177.584 0.015 0.000 1.181 207 A CA 1.466 53.545 52.037 0.071 0.000 0.623 207 A CB -0.941 18.153 19.000 0.156 0.000 0.818 207 A HN 0.583 nan 8.150 nan 0.000 0.443 208 Y N 0.727 120.917 120.300 -0.184 0.000 2.128 208 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 208 Y C 2.557 178.263 175.900 -0.323 0.000 1.154 208 Y CA 2.049 59.816 58.100 -0.555 0.000 1.149 208 Y CB -0.151 37.822 38.460 -0.812 0.000 0.976 208 Y HN 0.199 nan 8.280 nan 0.000 0.505 209 R N 0.509 120.894 120.500 -0.192 0.000 2.105 209 R HA -0.188 4.152 4.340 0.000 0.000 0.239 209 R C 1.976 178.150 176.300 -0.211 0.000 1.135 209 R CA 1.831 57.816 56.100 -0.191 0.000 0.967 209 R CB -0.705 29.542 30.300 -0.089 0.000 0.861 209 R HN 0.577 nan 8.270 nan 0.000 0.442 210 E N 0.629 120.731 120.200 -0.164 0.000 2.265 210 E HA -0.103 4.247 4.350 0.000 0.000 0.196 210 E C 1.858 178.367 176.600 -0.152 0.000 0.996 210 E CA 0.611 56.937 56.400 -0.124 0.000 0.832 210 E CB -0.060 29.595 29.700 -0.075 0.000 0.756 210 E HN 0.293 nan 8.360 nan 0.000 0.491 211 L N 0.624 121.702 121.223 -0.240 0.000 2.492 211 L HA -0.023 4.317 4.340 0.000 0.000 0.223 211 L C 0.216 176.943 176.870 -0.239 0.000 1.132 211 L CA 0.147 54.843 54.840 -0.238 0.000 0.850 211 L CB 0.065 41.946 42.059 -0.296 0.000 0.966 211 L HN -0.001 nan 8.230 nan 0.000 0.454 212 E N 0.465 120.506 120.200 -0.265 0.000 2.637 212 E HA -0.225 4.125 4.350 0.000 0.000 0.265 212 E C 0.023 176.509 176.600 -0.190 0.000 1.073 212 E CA 0.708 56.993 56.400 -0.191 0.000 0.778 212 E CB -1.649 27.984 29.700 -0.112 0.000 1.362 212 E HN 0.607 nan 8.360 nan 0.000 0.413 213 Q N -0.232 119.378 119.800 -0.316 0.000 2.312 213 Q HA 0.144 4.484 4.340 0.000 0.000 0.236 213 Q C 0.744 176.687 176.000 -0.094 0.000 0.965 213 Q CA -0.295 55.387 55.803 -0.202 0.000 0.894 213 Q CB 0.533 29.119 28.738 -0.253 0.000 1.225 213 Q HN -0.004 nan 8.270 nan 0.000 0.478 214 D N 0.486 120.902 120.400 0.028 0.000 2.328 214 D HA 0.089 4.729 4.640 0.000 0.000 0.226 214 D C 0.635 177.010 176.300 0.125 0.000 1.066 214 D CA 0.199 54.234 54.000 0.059 0.000 0.861 214 D CB 0.029 40.862 40.800 0.055 0.000 0.912 214 D HN 0.533 nan 8.370 nan 0.000 0.521 215 G N 0.298 109.239 108.800 0.235 0.000 2.736 215 G HA2 0.502 4.462 3.960 0.000 0.000 0.229 215 G HA3 0.502 4.462 3.960 0.000 0.000 0.229 215 G C -0.471 174.634 174.900 0.343 0.000 1.380 215 G CA -0.583 44.696 45.100 0.298 0.000 1.040 215 G HN 0.162 nan 8.290 nan 0.000 0.568 216 Q N -1.766 118.202 119.800 0.280 0.000 2.421 216 Q HA 0.745 5.085 4.340 0.000 0.000 0.280 216 Q C -1.645 174.484 176.000 0.216 0.000 1.085 216 Q CA -0.867 55.102 55.803 0.276 0.000 0.807 216 Q CB 2.749 31.669 28.738 0.302 0.000 1.405 216 Q HN 0.534 nan 8.270 nan 0.000 0.419 217 I N 0.387 121.023 120.570 0.110 0.000 2.686 217 I HA 0.837 5.007 4.170 0.000 0.000 0.295 217 I C -1.094 174.786 176.117 -0.395 0.000 1.114 217 I CA -0.479 60.758 61.300 -0.105 0.000 1.038 217 I CB 2.208 39.956 38.000 -0.420 0.000 1.238 217 I HN 0.940 nan 8.210 nan 0.000 0.420 218 G N 6.187 114.590 108.800 -0.661 0.000 2.606 218 G HA2 0.497 4.457 3.960 0.000 0.000 0.300 218 G HA3 0.497 4.457 3.960 0.000 0.000 0.300 218 G C -2.219 172.423 174.900 -0.430 0.000 1.360 218 G CA -0.589 43.968 45.100 -0.906 0.000 0.783 218 G HN 0.656 nan 8.290 nan 0.000 0.484 219 I N -0.559 119.773 120.570 -0.396 0.000 2.797 219 I HA 0.680 4.850 4.170 0.000 0.000 0.307 219 I C -0.384 175.610 176.117 -0.204 0.000 1.033 219 I CA -0.676 60.441 61.300 -0.305 0.000 1.071 219 I CB 2.469 40.104 38.000 -0.609 0.000 1.255 219 I HN 0.435 nan 8.210 nan 0.000 0.445 220 T N 6.559 121.032 114.554 -0.134 0.000 2.779 220 T HA 0.561 4.911 4.350 0.000 0.000 0.280 220 T C -0.601 174.015 174.700 -0.140 0.000 0.987 220 T CA -0.386 61.658 62.100 -0.093 0.000 0.966 220 T CB 0.709 69.533 68.868 -0.074 0.000 0.933 220 T HN 0.263 nan 8.240 nan 0.000 0.442 221 L N 4.411 125.554 121.223 -0.133 0.000 2.346 221 L HA 0.559 4.899 4.340 0.000 0.000 0.274 221 L C 0.363 177.143 176.870 -0.149 0.000 1.007 221 L CA -1.302 53.434 54.840 -0.173 0.000 0.818 221 L CB 1.462 43.422 42.059 -0.165 0.000 1.284 221 L HN 0.638 nan 8.230 nan 0.000 0.424 222 N N 4.277 122.862 118.700 -0.191 0.000 2.458 222 N HA 0.463 5.203 4.740 0.000 0.000 0.270 222 N C -1.236 174.101 175.510 -0.287 0.000 1.102 222 N CA -0.300 52.635 53.050 -0.192 0.000 0.967 222 N CB 1.770 40.143 38.487 -0.190 0.000 1.078 222 N HN 0.502 nan 8.380 nan 0.000 0.471 223 L N 0.547 121.661 121.223 -0.181 0.000 2.401 223 L HA 0.478 4.818 4.340 0.000 0.000 0.266 223 L C -0.247 176.584 176.870 -0.064 0.000 0.991 223 L CA -0.795 53.956 54.840 -0.149 0.000 0.818 223 L CB 2.184 44.213 42.059 -0.048 0.000 1.321 223 L HN 0.605 nan 8.230 nan 0.000 0.413 224 S N 0.578 116.223 115.700 -0.091 0.000 2.750 224 S HA 0.384 4.854 4.470 0.000 0.000 0.276 224 S C -0.560 174.072 174.600 0.054 0.000 1.165 224 S CA -0.499 57.691 58.200 -0.017 0.000 1.047 224 S CB 1.145 64.228 63.200 -0.195 0.000 1.056 224 S HN 0.590 nan 8.310 nan 0.000 0.481 225 T N 4.174 118.855 114.554 0.211 0.000 2.908 225 T HA 0.167 4.517 4.350 0.000 0.000 0.301 225 T C 0.132 174.843 174.700 0.019 0.000 1.019 225 T CA 0.059 62.216 62.100 0.094 0.000 1.152 225 T CB -0.448 68.536 68.868 0.192 0.000 0.966 225 T HN 0.671 nan 8.240 nan 0.000 0.540 226 C N 4.216 123.426 119.300 -0.151 0.000 2.319 226 C HA 0.614 5.074 4.460 0.000 0.000 0.335 226 C C -0.327 174.497 174.990 -0.276 0.000 1.274 226 C CA -0.993 57.973 59.018 -0.087 0.000 1.806 226 C CB -0.833 26.888 27.740 -0.032 0.000 2.329 226 C HN 0.818 nan 8.230 nan 0.000 0.524 227 Y N 0.784 121.105 120.300 0.034 0.000 2.485 227 Y HA 0.488 5.038 4.550 -0.000 0.000 0.345 227 Y C 0.545 176.463 175.900 0.031 0.000 0.998 227 Y CA -0.382 57.739 58.100 0.035 0.000 1.059 227 Y CB 1.467 39.929 38.460 0.005 0.000 1.234 227 Y HN 0.602 nan 8.280 nan 0.000 0.461 228 S N 1.013 116.818 115.700 0.175 0.000 2.565 228 S HA 0.042 4.512 4.470 0.000 0.000 0.276 228 S C 1.027 175.693 174.600 0.110 0.000 1.326 228 S CA -0.413 57.856 58.200 0.115 0.000 1.045 228 S CB 0.419 63.671 63.200 0.086 0.000 0.918 228 S HN 0.807 nan 8.310 nan 0.000 0.505 229 N N 2.267 121.016 118.700 0.082 0.000 2.453 229 N HA -0.024 4.716 4.740 0.000 0.000 0.183 229 N C 0.290 175.834 175.510 0.056 0.000 1.041 229 N CA 1.066 54.155 53.050 0.064 0.000 0.900 229 N CB 0.039 38.559 38.487 0.055 0.000 0.961 229 N HN 0.691 nan 8.380 nan 0.000 0.443 230 S N -3.147 112.587 115.700 0.057 0.000 2.757 230 S HA 0.642 5.112 4.470 0.000 0.000 0.285 230 S C 0.261 174.890 174.600 0.049 0.000 1.196 230 S CA -0.287 57.942 58.200 0.049 0.000 0.856 230 S CB 0.560 63.783 63.200 0.040 0.000 1.212 230 S HN -0.019 nan 8.310 nan 0.000 0.516 231 A N 0.105 122.949 122.820 0.040 0.000 2.178 231 A HA 0.260 4.580 4.320 0.000 0.000 0.211 231 A C 0.685 178.286 177.584 0.028 0.000 1.157 231 A CA 0.444 52.503 52.037 0.035 0.000 0.780 231 A CB -0.777 18.242 19.000 0.031 0.000 0.828 231 A HN 0.755 nan 8.150 nan 0.000 0.476 232 D N 0.704 121.121 120.400 0.028 0.000 2.455 232 D HA -0.022 4.618 4.640 0.000 0.000 0.241 232 D C 0.686 176.999 176.300 0.021 0.000 1.138 232 D CA 0.083 54.096 54.000 0.023 0.000 0.877 232 D CB 0.686 41.499 40.800 0.023 0.000 1.187 232 D HN 0.320 nan 8.370 nan 0.000 0.451 233 E N 3.239 123.447 120.200 0.015 0.000 2.118 233 E HA -0.190 4.160 4.350 0.000 0.000 0.195 233 E C 1.423 178.031 176.600 0.013 0.000 0.992 233 E CA 0.911 57.317 56.400 0.010 0.000 0.804 233 E CB 0.157 29.859 29.700 0.004 0.000 0.741 233 E HN 0.594 nan 8.360 nan 0.000 0.458 234 E N 0.992 121.201 120.200 0.015 0.000 2.153 234 E HA -0.145 4.205 4.350 0.000 0.000 0.194 234 E C 1.577 178.191 176.600 0.025 0.000 0.988 234 E CA 0.788 57.198 56.400 0.017 0.000 0.811 234 E CB -0.097 29.612 29.700 0.015 0.000 0.746 234 E HN 0.291 nan 8.360 nan 0.000 0.466 235 D N 0.484 120.902 120.400 0.030 0.000 2.162 235 D HA -0.066 4.574 4.640 0.000 0.000 0.203 235 D C 2.022 178.349 176.300 0.046 0.000 0.967 235 D CA 0.304 54.328 54.000 0.039 0.000 0.840 235 D CB -0.035 40.791 40.800 0.043 0.000 0.972 235 D HN 0.118 nan 8.370 nan 0.000 0.482 236 I N 1.449 122.043 120.570 0.040 0.000 2.163 236 I HA -0.218 3.952 4.170 0.000 0.000 0.243 236 I C 2.440 178.588 176.117 0.052 0.000 1.085 236 I CA 0.860 62.184 61.300 0.040 0.000 1.347 236 I CB -1.228 36.783 38.000 0.019 0.000 1.044 236 I HN -0.105 nan 8.210 nan 0.000 0.408 237 A N 0.771 123.617 122.820 0.043 0.000 1.930 237 A HA -0.025 4.295 4.320 0.000 0.000 0.217 237 A C 2.581 180.208 177.584 0.073 0.000 1.175 237 A CA 1.682 53.756 52.037 0.061 0.000 0.627 237 A CB -0.648 18.371 19.000 0.032 0.000 0.815 237 A HN 0.418 nan 8.150 nan 0.000 0.443 238 A N 0.028 122.878 122.820 0.049 0.000 1.902 238 A HA 0.154 4.474 4.320 0.000 0.000 0.217 238 A C 2.497 180.111 177.584 0.050 0.000 1.181 238 A CA 2.047 54.106 52.037 0.038 0.000 0.623 238 A CB -1.007 18.015 19.000 0.035 0.000 0.818 238 A HN 1.038 nan 8.150 nan 0.000 0.443 239 A N -1.186 121.674 122.820 0.067 0.000 1.933 239 A HA -0.172 4.148 4.320 0.000 0.000 0.218 239 A C 2.024 179.654 177.584 0.077 0.000 1.175 239 A CA 2.104 54.181 52.037 0.067 0.000 0.628 239 A CB -0.823 18.217 19.000 0.067 0.000 0.814 239 A HN 0.736 nan 8.150 nan 0.000 0.444 240 H N -0.219 118.850 119.070 -0.003 0.000 2.389 240 H HA -0.001 4.555 4.556 0.000 0.000 0.299 240 H C 2.236 177.565 175.328 0.002 0.000 1.081 240 H CA 1.866 57.911 56.048 -0.005 0.000 1.345 240 H CB -0.071 29.684 29.762 -0.011 0.000 1.393 240 H HN 0.446 nan 8.280 nan 0.000 0.520 241 R N -0.712 119.765 120.500 -0.039 0.000 2.073 241 R HA -0.122 4.218 4.340 0.000 0.000 0.234 241 R C 2.644 178.905 176.300 -0.065 0.000 1.134 241 R CA 1.391 57.428 56.100 -0.106 0.000 0.952 241 R CB -0.518 29.729 30.300 -0.088 0.000 0.850 241 R HN 0.244 nan 8.270 nan 0.000 0.433 242 S N 0.906 116.603 115.700 -0.005 0.000 2.383 242 S HA -0.215 4.255 4.470 0.000 0.000 0.229 242 S C 1.619 176.249 174.600 0.050 0.000 1.030 242 S CA 1.935 60.173 58.200 0.063 0.000 1.002 242 S CB -0.285 62.958 63.200 0.072 0.000 0.829 242 S HN 0.318 nan 8.310 nan 0.000 0.467 243 D N 0.024 120.415 120.400 -0.015 0.000 2.144 243 D HA -0.019 4.621 4.640 0.000 0.000 0.199 243 D C 2.028 178.315 176.300 -0.022 0.000 0.984 243 D CA 1.440 55.418 54.000 -0.038 0.000 0.834 243 D CB -0.830 39.940 40.800 -0.051 0.000 0.955 243 D HN 0.460 nan 8.370 nan 0.000 0.465 244 G N -0.180 108.581 108.800 -0.065 0.000 2.422 244 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 244 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 244 G C 1.463 176.529 174.900 0.278 0.000 1.146 244 G CA 0.633 45.746 45.100 0.023 0.000 0.769 244 G HN 0.475 nan 8.290 nan 0.000 0.547 245 W N 0.793 122.126 121.300 0.055 0.000 2.526 245 W HA 0.031 4.691 4.660 -0.000 0.000 0.294 245 W C 2.168 178.870 176.519 0.306 0.000 1.181 245 W CA 0.455 57.928 57.345 0.214 0.000 1.373 245 W CB 0.042 29.613 29.460 0.185 0.000 1.112 245 W HN 0.126 nan 8.180 nan 0.000 0.545 246 N N 0.672 119.324 118.700 -0.079 0.000 2.166 246 N HA -0.166 4.574 4.740 0.000 0.000 0.186 246 N C 0.995 176.227 175.510 -0.463 0.000 1.019 246 N CA 1.611 54.319 53.050 -0.569 0.000 0.856 246 N CB -0.234 38.022 38.487 -0.385 0.000 0.993 246 N HN 0.342 nan 8.380 nan 0.000 0.426 247 N N -0.082 118.537 118.700 -0.136 0.000 2.677 247 N HA 0.109 4.849 4.740 0.000 0.000 0.242 247 N C 1.565 177.131 175.510 0.093 0.000 1.044 247 N CA 0.076 53.095 53.050 -0.052 0.000 0.934 247 N CB -0.028 38.440 38.487 -0.032 0.000 1.595 247 N HN 0.083 nan 8.380 nan 0.000 0.459 248 R N 0.422 121.011 120.500 0.149 0.000 2.115 248 R HA 0.006 4.346 4.340 0.000 0.000 0.226 248 R C 1.925 178.393 176.300 0.279 0.000 1.100 248 R CA 0.594 56.818 56.100 0.207 0.000 0.980 248 R CB -0.040 30.357 30.300 0.161 0.000 0.875 248 R HN 0.377 nan 8.270 nan 0.000 0.445 249 W N 0.815 122.216 121.300 0.168 0.000 2.335 249 W HA -0.222 4.438 4.660 0.000 0.000 0.311 249 W C 1.054 177.607 176.519 0.056 0.000 1.213 249 W CA 1.541 58.991 57.345 0.175 0.000 1.274 249 W CB -0.207 29.397 29.460 0.240 0.000 1.148 249 W HN 0.045 nan 8.180 nan 0.000 0.498 250 F N -0.303 119.821 119.950 0.291 0.000 2.530 250 F HA 0.014 4.541 4.527 -0.000 0.000 0.292 250 F C 2.391 178.161 175.800 -0.050 0.000 1.109 250 F CA 0.523 58.578 58.000 0.092 0.000 1.450 250 F CB -0.966 38.072 39.000 0.063 0.000 1.114 250 F HN -0.282 nan 8.300 nan 0.000 0.560 251 L N -0.080 121.201 121.223 0.096 0.000 1.994 251 L HA -0.234 4.106 4.340 0.000 0.000 0.208 251 L C 1.996 178.798 176.870 -0.114 0.000 1.071 251 L CA 1.413 56.178 54.840 -0.126 0.000 0.745 251 L CB -0.508 41.424 42.059 -0.212 0.000 0.892 251 L HN 0.032 nan 8.230 nan 0.000 0.431 252 D N -0.135 120.298 120.400 0.056 0.000 2.117 252 D HA -0.154 4.486 4.640 0.000 0.000 0.197 252 D C 2.151 178.434 176.300 -0.029 0.000 0.987 252 D CA 1.434 55.491 54.000 0.095 0.000 0.829 252 D CB -0.064 40.788 40.800 0.086 0.000 0.961 252 D HN 0.329 nan 8.370 nan 0.000 0.460 253 A N 0.787 123.547 122.820 -0.099 0.000 1.873 253 A HA 0.013 4.333 4.320 0.000 0.000 0.215 253 A C 2.271 179.870 177.584 0.025 0.000 1.186 253 A CA 2.150 54.074 52.037 -0.187 0.000 0.616 253 A CB -0.788 18.003 19.000 -0.348 0.000 0.823 253 A HN 0.229 nan 8.150 nan 0.000 0.442 254 A N -0.855 121.976 122.820 0.018 0.000 1.968 254 A HA 0.147 4.467 4.320 0.000 0.000 0.217 254 A C 2.026 179.780 177.584 0.282 0.000 1.169 254 A CA 1.405 53.498 52.037 0.092 0.000 0.638 254 A CB -0.358 18.564 19.000 -0.131 0.000 0.812 254 A HN 0.458 nan 8.150 nan 0.000 0.446 255 L N -2.325 118.985 121.223 0.146 0.000 2.470 255 L HA 0.164 4.504 4.340 0.000 0.000 0.219 255 L C 1.835 178.802 176.870 0.163 0.000 1.071 255 L CA 0.565 55.506 54.840 0.168 0.000 0.850 255 L CB 0.050 42.072 42.059 -0.062 0.000 1.040 255 L HN 0.198 nan 8.230 nan 0.000 0.475 256 K N -0.278 120.105 120.400 -0.029 0.000 2.450 256 K HA 0.266 4.586 4.320 0.000 0.000 0.206 256 K C 0.890 177.062 176.600 -0.712 0.000 1.148 256 K CA 0.608 56.719 56.287 -0.293 0.000 1.014 256 K CB 1.451 33.905 32.500 -0.076 0.000 0.966 256 K HN 0.182 nan 8.250 nan 0.000 0.566 257 G N 3.080 111.527 108.800 -0.588 0.000 2.198 257 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 257 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 257 G C 0.086 174.878 174.900 -0.179 0.000 1.042 257 G CA 0.937 45.735 45.100 -0.503 0.000 0.791 257 G HN 0.405 nan 8.290 nan 0.000 0.502 258 T N -3.266 111.190 114.554 -0.163 0.000 2.864 258 T HA 0.684 5.034 4.350 0.000 0.000 0.299 258 T C -0.690 173.880 174.700 -0.218 0.000 1.166 258 T CA -1.080 60.932 62.100 -0.145 0.000 1.007 258 T CB 2.183 70.982 68.868 -0.116 0.000 1.219 258 T HN 0.388 nan 8.240 nan 0.000 0.506 259 Y N 1.342 121.544 120.300 -0.164 0.000 2.376 259 Y HA 0.537 5.087 4.550 0.000 0.000 0.325 259 Y C -2.054 173.713 175.900 -0.222 0.000 1.199 259 Y CA -2.570 55.286 58.100 -0.407 0.000 1.206 259 Y CB 0.938 38.961 38.460 -0.729 0.000 1.229 259 Y HN 0.464 nan 8.280 nan 0.000 0.480 260 P HA 0.030 nan 4.420 nan 0.000 0.271 260 P C 0.093 177.442 177.300 0.081 0.000 1.233 260 P CA 0.058 63.205 63.100 0.079 0.000 0.764 260 P CB 1.379 33.158 31.700 0.133 0.000 0.825 261 E N 2.895 123.123 120.200 0.046 0.000 2.153 261 E HA -0.207 4.143 4.350 0.000 0.000 0.194 261 E C 1.433 178.039 176.600 0.010 0.000 0.988 261 E CA 1.562 57.981 56.400 0.032 0.000 0.811 261 E CB -0.322 29.387 29.700 0.015 0.000 0.746 261 E HN 0.515 nan 8.360 nan 0.000 0.466 262 D N -0.546 119.855 120.400 0.001 0.000 2.144 262 D HA -0.199 4.441 4.640 0.000 0.000 0.199 262 D C 1.574 177.798 176.300 -0.126 0.000 0.984 262 D CA 0.958 54.934 54.000 -0.039 0.000 0.834 262 D CB -0.229 40.564 40.800 -0.012 0.000 0.955 262 D HN 0.195 nan 8.370 nan 0.000 0.465 263 M N 0.467 119.989 119.600 -0.129 0.000 2.156 263 M HA 0.086 4.566 4.480 0.000 0.000 0.264 263 M C 2.650 178.677 176.300 -0.456 0.000 1.067 263 M CA 0.450 55.513 55.300 -0.396 0.000 1.131 263 M CB -0.807 31.698 32.600 -0.158 0.000 1.368 263 M HN 0.068 nan 8.290 nan 0.000 0.416 264 I N 0.086 120.653 120.570 -0.005 0.000 2.208 264 I HA -0.326 3.844 4.170 0.000 0.000 0.245 264 I C 2.530 178.639 176.117 -0.013 0.000 1.097 264 I CA 1.287 62.641 61.300 0.091 0.000 1.363 264 I CB -0.425 37.653 38.000 0.129 0.000 1.051 264 I HN 0.224 nan 8.210 nan 0.000 0.413 265 K N 1.448 121.814 120.400 -0.057 0.000 2.057 265 K HA -0.098 4.222 4.320 0.000 0.000 0.206 265 K C 1.834 178.384 176.600 -0.083 0.000 1.050 265 K CA 1.497 57.753 56.287 -0.051 0.000 0.935 265 K CB -0.332 32.141 32.500 -0.046 0.000 0.715 265 K HN 0.231 nan 8.250 nan 0.000 0.439 266 I N 0.011 120.472 120.570 -0.182 0.000 2.163 266 I HA -0.268 3.902 4.170 0.000 0.000 0.243 266 I C 1.695 177.768 176.117 -0.073 0.000 1.085 266 I CA 1.056 62.239 61.300 -0.196 0.000 1.347 266 I CB -0.310 37.477 38.000 -0.354 0.000 1.044 266 I HN 0.060 nan 8.210 nan 0.000 0.408 267 F N 0.939 120.797 119.950 -0.154 0.000 2.134 267 F HA -0.174 4.353 4.527 0.000 0.000 0.299 267 F C 2.844 178.577 175.800 -0.110 0.000 1.097 267 F CA 1.075 58.970 58.000 -0.176 0.000 1.264 267 F CB -1.473 37.377 39.000 -0.250 0.000 1.001 267 F HN -0.008 nan 8.300 nan 0.000 0.479 268 S N -0.195 115.567 115.700 0.104 0.000 2.368 268 S HA -0.165 4.305 4.470 0.000 0.000 0.225 268 S C 1.535 176.146 174.600 0.019 0.000 1.030 268 S CA 1.440 59.666 58.200 0.044 0.000 0.999 268 S CB -0.352 62.864 63.200 0.027 0.000 0.844 268 S HN 0.318 nan 8.310 nan 0.000 0.459 269 D N 1.151 121.557 120.400 0.009 0.000 2.269 269 D HA -0.031 4.609 4.640 0.000 0.000 0.208 269 D C 1.859 178.160 176.300 0.002 0.000 0.963 269 D CA 1.299 55.298 54.000 -0.002 0.000 0.864 269 D CB -0.372 40.419 40.800 -0.015 0.000 0.936 269 D HN 0.585 nan 8.370 nan 0.000 0.505 270 T N -2.917 111.646 114.554 0.015 0.000 3.105 270 T HA 0.117 4.467 4.350 0.000 0.000 0.253 270 T C 0.327 175.029 174.700 0.003 0.000 1.047 270 T CA -0.360 61.749 62.100 0.016 0.000 0.944 270 T CB -0.416 68.473 68.868 0.036 0.000 1.016 270 T HN 0.006 nan 8.240 nan 0.000 0.544 271 N N 0.999 119.698 118.700 -0.002 0.000 2.735 271 N HA -0.153 4.587 4.740 0.000 0.000 0.248 271 N C 0.567 176.049 175.510 -0.047 0.000 1.083 271 N CA 0.854 53.892 53.050 -0.020 0.000 0.703 271 N CB -1.597 36.877 38.487 -0.022 0.000 1.005 271 N HN 0.840 nan 8.380 nan 0.000 0.550 272 I N -4.888 115.644 120.570 -0.063 0.000 4.082 272 I HA 0.309 4.479 4.170 0.000 0.000 0.337 272 I C 0.558 176.561 176.117 -0.192 0.000 1.352 272 I CA -0.417 60.793 61.300 -0.151 0.000 1.097 272 I CB 0.243 38.105 38.000 -0.230 0.000 1.048 272 I HN 0.027 nan 8.210 nan 0.000 0.393 273 M N 5.001 124.547 119.600 -0.089 0.000 2.146 273 M HA 0.472 4.952 4.480 0.000 0.000 0.352 273 M C -2.459 173.800 176.300 -0.068 0.000 1.343 273 M CA -2.471 52.793 55.300 -0.061 0.000 1.115 273 M CB 0.193 32.824 32.600 0.051 0.000 1.657 273 M HN -0.027 nan 8.290 nan 0.000 0.471 274 P HA 0.100 nan 4.420 nan 0.000 0.276 274 P C -0.998 176.264 177.300 -0.063 0.000 1.252 274 P CA -0.203 62.852 63.100 -0.074 0.000 0.802 274 P CB 0.501 32.154 31.700 -0.078 0.000 1.035 275 E N 1.183 121.348 120.200 -0.058 0.000 2.166 275 E HA 0.197 4.547 4.350 0.000 0.000 0.279 275 E C -0.163 176.385 176.600 -0.086 0.000 1.095 275 E CA -0.041 56.323 56.400 -0.060 0.000 0.888 275 E CB 0.168 29.841 29.700 -0.044 0.000 1.041 275 E HN 0.361 nan 8.360 nan 0.000 0.414 276 L N 4.290 125.436 121.223 -0.128 0.000 2.365 276 L HA 0.438 4.778 4.340 0.000 0.000 0.267 276 L C -1.975 174.804 176.870 -0.151 0.000 1.033 276 L CA -2.274 52.433 54.840 -0.220 0.000 0.802 276 L CB 0.569 42.353 42.059 -0.457 0.000 1.267 276 L HN 0.275 nan 8.230 nan 0.000 0.457 277 P HA 0.063 nan 4.420 nan 0.000 0.266 277 P C -0.134 177.124 177.300 -0.070 0.000 1.195 277 P CA -0.042 63.028 63.100 -0.051 0.000 0.768 277 P CB 0.520 32.230 31.700 0.016 0.000 0.838 278 K N 1.984 122.355 120.400 -0.048 0.000 2.147 278 K HA -0.166 4.154 4.320 0.000 0.000 0.205 278 K C 1.643 178.211 176.600 -0.052 0.000 1.049 278 K CA 1.233 57.490 56.287 -0.049 0.000 0.936 278 K CB -0.001 32.479 32.500 -0.034 0.000 0.722 278 K HN 0.586 nan 8.250 nan 0.000 0.446 279 E N 1.537 121.712 120.200 -0.040 0.000 2.268 279 E HA -0.136 4.214 4.350 0.000 0.000 0.195 279 E C 1.297 177.854 176.600 -0.073 0.000 0.995 279 E CA 0.515 56.892 56.400 -0.039 0.000 0.836 279 E CB -0.531 29.161 29.700 -0.014 0.000 0.763 279 E HN 0.263 nan 8.360 nan 0.000 0.491 280 L N -1.362 119.794 121.223 -0.112 0.000 5.704 280 L HA -0.358 3.982 4.340 0.000 0.000 0.053 280 L C 1.178 177.854 176.870 -0.324 0.000 2.571 280 L CA 2.031 56.704 54.840 -0.278 0.000 1.641 280 L CB -1.274 40.588 42.059 -0.329 0.000 2.792 280 L HN 0.140 nan 8.230 nan 0.000 0.961 281 F N -0.202 119.739 119.950 -0.015 0.000 2.664 281 F HA 0.092 4.619 4.527 -0.000 0.000 0.303 281 F C 2.218 177.943 175.800 -0.124 0.000 1.092 281 F CA 0.576 58.517 58.000 -0.098 0.000 1.305 281 F CB -0.759 38.132 39.000 -0.180 0.000 1.054 281 F HN 0.489 nan 8.300 nan 0.000 0.565 282 T N -2.067 112.498 114.554 0.019 0.000 2.803 282 T HA -0.221 4.129 4.350 0.000 0.000 0.269 282 T C 1.370 176.071 174.700 0.002 0.000 1.052 282 T CA 1.783 63.876 62.100 -0.011 0.000 1.136 282 T CB -0.253 68.597 68.868 -0.031 0.000 0.864 282 T HN 0.420 nan 8.240 nan 0.000 0.467 283 E N 0.381 120.588 120.200 0.012 0.000 2.498 283 E HA 0.221 4.571 4.350 0.000 0.000 0.203 283 E C 1.743 178.345 176.600 0.003 0.000 1.013 283 E CA 0.272 56.677 56.400 0.008 0.000 0.927 283 E CB 0.951 30.657 29.700 0.009 0.000 1.012 283 E HN 0.621 nan 8.360 nan 0.000 0.482 284 V N -2.189 117.723 119.914 -0.003 0.000 3.548 284 V HA 0.259 4.379 4.120 0.000 0.000 0.279 284 V C 0.417 176.347 176.094 -0.274 0.000 1.446 284 V CA -0.604 61.666 62.300 -0.049 0.000 1.023 284 V CB -0.531 31.328 31.823 0.061 0.000 0.820 284 V HN 0.053 nan 8.190 nan 0.000 0.438 285 F N 3.315 122.949 119.950 -0.527 0.000 2.629 285 F HA 0.329 4.856 4.527 -0.000 0.000 0.377 285 F C 0.310 175.804 175.800 -0.510 0.000 1.101 285 F CA 0.692 58.146 58.000 -0.910 0.000 1.301 285 F CB 0.317 38.977 39.000 -0.567 0.000 1.062 285 F HN 0.227 nan 8.300 nan 0.000 0.583 286 E N 4.078 123.421 120.200 -1.428 0.000 2.256 286 E HA 0.178 4.528 4.350 0.000 0.000 0.268 286 E C -0.668 175.312 176.600 -1.032 0.000 0.877 286 E CA -0.792 55.091 56.400 -0.861 0.000 0.757 286 E CB 1.788 31.286 29.700 -0.338 0.000 1.183 286 E HN 0.504 nan 8.360 nan 0.000 0.418 287 T N 1.813 115.970 114.554 -0.662 0.000 2.870 287 T HA 0.175 4.525 4.350 0.000 0.000 0.300 287 T C 0.465 175.075 174.700 -0.150 0.000 0.989 287 T CA 0.105 62.029 62.100 -0.292 0.000 1.139 287 T CB 0.520 69.355 68.868 -0.054 0.000 0.920 287 T HN 0.200 nan 8.240 nan 0.000 0.537 288 S N 1.895 117.555 115.700 -0.066 0.000 2.617 288 S HA 0.132 4.602 4.470 0.000 0.000 0.269 288 S C 1.094 175.678 174.600 -0.027 0.000 1.292 288 S CA -0.878 57.276 58.200 -0.075 0.000 1.010 288 S CB 0.840 63.974 63.200 -0.109 0.000 0.944 288 S HN 0.659 nan 8.310 nan 0.000 0.536 289 D N 0.397 120.788 120.400 -0.015 0.000 2.234 289 D HA 0.119 4.759 4.640 0.000 0.000 0.205 289 D C 0.193 176.663 176.300 0.283 0.000 0.962 289 D CA 1.069 55.158 54.000 0.147 0.000 0.855 289 D CB 0.091 41.036 40.800 0.242 0.000 0.951 289 D HN 0.527 nan 8.370 nan 0.000 0.500 290 F N -1.193 118.820 119.950 0.105 0.000 2.741 290 F HA 0.512 5.039 4.527 -0.000 0.000 0.313 290 F C -1.848 174.011 175.800 0.099 0.000 1.153 290 F CA -1.643 56.444 58.000 0.145 0.000 0.931 290 F CB 1.060 40.229 39.000 0.282 0.000 1.335 290 F HN -0.309 nan 8.300 nan 0.000 0.460 291 L N 2.133 123.516 121.223 0.268 0.000 2.333 291 L HA 0.896 5.236 4.340 0.000 0.000 0.280 291 L C -0.190 176.874 176.870 0.324 0.000 1.004 291 L CA -0.307 54.596 54.840 0.105 0.000 0.820 291 L CB 1.570 43.646 42.059 0.028 0.000 1.247 291 L HN 0.982 nan 8.230 nan 0.000 0.416 292 G N 5.826 114.764 108.800 0.229 0.000 2.338 292 G HA2 0.588 4.548 3.960 0.000 0.000 0.298 292 G HA3 0.588 4.548 3.960 0.000 0.000 0.298 292 G C -0.802 174.140 174.900 0.071 0.000 1.140 292 G CA -0.393 44.846 45.100 0.231 0.000 0.860 292 G HN 0.606 nan 8.290 nan 0.000 0.470 293 I N 1.983 122.587 120.570 0.057 0.000 2.406 293 I HA 0.241 4.411 4.170 0.000 0.000 0.290 293 I C -0.896 175.205 176.117 -0.028 0.000 0.999 293 I CA -1.023 60.277 61.300 -0.001 0.000 1.124 293 I CB 2.200 40.199 38.000 -0.002 0.000 1.289 293 I HN 0.241 nan 8.210 nan 0.000 0.441 294 N N 5.824 124.498 118.700 -0.043 0.000 2.469 294 N HA 0.298 5.038 4.740 0.000 0.000 0.253 294 N C -1.401 174.071 175.510 -0.062 0.000 0.970 294 N CA -0.408 52.598 53.050 -0.073 0.000 0.940 294 N CB 1.120 39.596 38.487 -0.019 0.000 1.128 294 N HN 0.453 nan 8.380 nan 0.000 0.503 295 Y N 1.970 122.094 120.300 -0.293 0.000 2.376 295 Y HA 0.372 4.922 4.550 0.000 0.000 0.340 295 Y C -0.596 175.092 175.900 -0.353 0.000 0.965 295 Y CA -0.506 57.478 58.100 -0.193 0.000 1.078 295 Y CB 0.895 39.304 38.460 -0.084 0.000 1.193 295 Y HN 0.533 nan 8.280 nan 0.000 0.452 296 Y N 1.867 121.699 120.300 -0.780 0.000 2.550 296 Y HA 0.309 4.859 4.550 0.000 0.000 0.275 296 Y C 0.797 176.440 175.900 -0.428 0.000 1.148 296 Y CA 0.435 58.323 58.100 -0.354 0.000 1.200 296 Y CB 1.338 39.698 38.460 -0.166 0.000 1.299 296 Y HN 0.613 nan 8.280 nan 0.000 0.509 297 T N -0.244 113.884 114.554 -0.711 0.000 2.693 297 T HA 0.494 4.844 4.350 0.000 0.000 0.304 297 T C -1.719 172.931 174.700 -0.083 0.000 1.471 297 T CA -0.920 61.078 62.100 -0.170 0.000 0.993 297 T CB 1.238 70.101 68.868 -0.007 0.000 1.554 297 T HN 0.214 nan 8.240 nan 0.000 0.496 298 R N 0.886 121.476 120.500 0.149 0.000 2.856 298 R HA 0.851 5.191 4.340 0.000 0.000 0.258 298 R C -1.029 175.319 176.300 0.081 0.000 1.066 298 R CA -0.976 55.246 56.100 0.203 0.000 1.045 298 R CB 0.889 31.335 30.300 0.244 0.000 1.178 298 R HN 0.347 nan 8.270 nan 0.000 0.499 299 Q N 0.778 120.649 119.800 0.119 0.000 2.333 299 Q HA 0.396 4.736 4.340 0.000 0.000 0.267 299 Q C -1.042 175.037 176.000 0.132 0.000 1.012 299 Q CA -0.950 54.904 55.803 0.086 0.000 0.824 299 Q CB 2.548 31.324 28.738 0.063 0.000 1.290 299 Q HN 0.452 nan 8.270 nan 0.000 0.449 300 V N 2.601 122.566 119.914 0.085 0.000 2.370 300 V HA 0.473 4.593 4.120 0.000 0.000 0.283 300 V C -0.142 176.003 176.094 0.085 0.000 1.023 300 V CA -0.651 61.703 62.300 0.089 0.000 0.857 300 V CB 1.729 33.570 31.823 0.030 0.000 0.985 300 V HN 0.496 nan 8.190 nan 0.000 0.443 301 V N 5.653 125.622 119.914 0.092 0.000 2.604 301 V HA 0.629 4.749 4.120 0.000 0.000 0.305 301 V C -0.168 175.968 176.094 0.070 0.000 1.043 301 V CA -0.898 61.450 62.300 0.080 0.000 0.888 301 V CB 1.874 33.743 31.823 0.077 0.000 0.995 301 V HN 0.995 nan 8.190 nan 0.000 0.429 302 K N 1.799 122.236 120.400 0.063 0.000 2.395 302 K HA 0.618 4.938 4.320 0.000 0.000 0.247 302 K C -0.544 176.084 176.600 0.047 0.000 0.973 302 K CA -0.920 55.399 56.287 0.053 0.000 0.828 302 K CB 1.814 34.344 32.500 0.049 0.000 1.272 302 K HN 0.428 nan 8.250 nan 0.000 0.439 303 N N 1.344 120.067 118.700 0.038 0.000 2.492 303 N HA 0.031 4.771 4.740 0.000 0.000 0.262 303 N C -1.201 174.328 175.510 0.032 0.000 1.202 303 N CA 0.285 53.353 53.050 0.030 0.000 0.926 303 N CB 0.338 38.840 38.487 0.024 0.000 1.078 303 N HN 0.711 nan 8.380 nan 0.000 0.454 304 N N 1.049 119.766 118.700 0.029 0.000 2.629 304 N HA 0.054 4.794 4.740 0.000 0.000 0.277 304 N C -0.046 175.479 175.510 0.025 0.000 1.188 304 N CA -0.306 52.764 53.050 0.032 0.000 0.835 304 N CB 0.670 39.184 38.487 0.045 0.000 1.420 304 N HN 0.518 nan 8.380 nan 0.000 0.542 305 S N 2.414 118.125 115.700 0.019 0.000 2.419 305 S HA -0.174 4.296 4.470 0.000 0.000 0.233 305 S C 0.649 175.258 174.600 0.015 0.000 1.016 305 S CA 1.178 59.385 58.200 0.011 0.000 0.974 305 S CB -0.213 62.992 63.200 0.009 0.000 0.786 305 S HN 0.637 nan 8.310 nan 0.000 0.492 306 E N 1.288 121.503 120.200 0.025 0.000 2.437 306 E HA 0.668 5.018 4.350 0.000 0.000 0.195 306 E C 0.204 176.834 176.600 0.050 0.000 1.029 306 E CA 0.118 56.536 56.400 0.031 0.000 0.948 306 E CB 0.144 29.860 29.700 0.026 0.000 1.082 306 E HN 0.577 nan 8.360 nan 0.000 0.456 307 A N 0.749 123.604 122.820 0.058 0.000 2.294 307 A HA 0.563 4.883 4.320 0.000 0.000 0.330 307 A C -0.639 177.020 177.584 0.124 0.000 1.133 307 A CA -0.835 51.261 52.037 0.099 0.000 0.836 307 A CB 0.308 19.367 19.000 0.098 0.000 1.190 307 A HN 0.298 nan 8.150 nan 0.000 0.492 308 F N 2.884 122.849 119.950 0.024 0.000 2.604 308 F HA 0.089 4.616 4.527 0.000 0.000 0.393 308 F C 1.477 177.290 175.800 0.021 0.000 1.043 308 F CA 0.686 58.694 58.000 0.013 0.000 1.227 308 F CB -0.355 38.660 39.000 0.026 0.000 1.016 308 F HN 0.793 nan 8.300 nan 0.000 0.556 309 I N 3.570 123.784 120.570 -0.593 0.000 6.332 309 I HA -0.323 3.847 4.170 0.000 0.000 0.126 309 I C 0.794 176.783 176.117 -0.214 0.000 1.783 309 I CA 0.761 61.767 61.300 -0.490 0.000 2.232 309 I CB -2.153 35.425 38.000 -0.704 0.000 3.392 309 I HN 1.357 nan 8.210 nan 0.000 0.225 310 G N 0.394 109.130 108.800 -0.107 0.000 2.258 310 G HA2 0.033 3.993 3.960 0.000 0.000 0.274 310 G HA3 0.033 3.993 3.960 0.000 0.000 0.274 310 G C 0.213 175.106 174.900 -0.013 0.000 1.021 310 G CA 0.452 45.528 45.100 -0.040 0.000 0.798 310 G HN 2.232 nan 8.290 nan 0.000 0.507 311 A N -0.651 122.171 122.820 0.002 0.000 2.393 311 A HA 0.840 5.160 4.320 0.000 0.000 0.306 311 A C -0.300 177.336 177.584 0.087 0.000 1.050 311 A CA -0.086 51.976 52.037 0.041 0.000 0.724 311 A CB 1.584 20.606 19.000 0.036 0.000 1.248 311 A HN 0.585 nan 8.150 nan 0.000 0.424 312 E N 1.870 122.121 120.200 0.084 0.000 2.241 312 E HA 0.469 4.819 4.350 0.000 0.000 0.263 312 E C -0.946 175.711 176.600 0.095 0.000 0.882 312 E CA -0.372 56.086 56.400 0.097 0.000 0.769 312 E CB 1.396 31.143 29.700 0.079 0.000 1.185 312 E HN 0.558 nan 8.360 nan 0.000 0.415 313 S N 2.202 117.968 115.700 0.110 0.000 2.549 313 S HA 0.141 4.611 4.470 0.000 0.000 0.279 313 S C -0.190 174.462 174.600 0.087 0.000 1.321 313 S CA -0.503 57.757 58.200 0.100 0.000 1.054 313 S CB 1.009 64.275 63.200 0.111 0.000 0.899 313 S HN 0.366 nan 8.310 nan 0.000 0.497 314 V N 3.342 123.300 119.914 0.074 0.000 2.432 314 V HA 0.425 4.545 4.120 0.000 0.000 0.275 314 V C 0.541 176.675 176.094 0.066 0.000 1.043 314 V CA -0.884 61.455 62.300 0.065 0.000 0.925 314 V CB 0.935 32.791 31.823 0.054 0.000 0.985 314 V HN 0.982 nan 8.190 nan 0.000 0.466 315 A N 7.860 130.722 122.820 0.070 0.000 2.484 315 A HA 0.488 4.808 4.320 0.000 0.000 0.268 315 A C 0.229 177.852 177.584 0.065 0.000 1.114 315 A CA -0.158 51.924 52.037 0.075 0.000 0.780 315 A CB -0.202 18.843 19.000 0.075 0.000 1.061 315 A HN 0.705 nan 8.150 nan 0.000 0.505 316 M N 1.500 121.140 119.600 0.066 0.000 2.291 316 M HA 0.239 4.719 4.480 0.000 0.000 0.324 316 M C -0.193 176.148 176.300 0.068 0.000 1.148 316 M CA -0.313 55.020 55.300 0.056 0.000 1.104 316 M CB 0.738 33.362 32.600 0.039 0.000 1.483 316 M HN 0.549 nan 8.290 nan 0.000 0.467 317 D N 1.318 121.756 120.400 0.063 0.000 2.738 317 D HA 0.219 4.859 4.640 0.000 0.000 0.246 317 D C -0.463 175.883 176.300 0.076 0.000 1.270 317 D CA 0.040 54.080 54.000 0.066 0.000 0.833 317 D CB 0.162 40.995 40.800 0.055 0.000 1.040 317 D HN 0.381 nan 8.370 nan 0.000 0.487 318 N N 0.901 119.657 118.700 0.093 0.000 2.459 318 N HA 0.390 5.130 4.740 0.000 0.000 0.288 318 N C -2.389 173.203 175.510 0.137 0.000 1.186 318 N CA -1.388 51.731 53.050 0.114 0.000 0.917 318 N CB 0.647 39.211 38.487 0.129 0.000 1.219 318 N HN -0.169 nan 8.380 nan 0.000 0.525 319 P HA 0.046 nan 4.420 nan 0.000 0.265 319 P C -0.420 177.015 177.300 0.226 0.000 1.187 319 P CA 0.472 63.679 63.100 0.179 0.000 0.766 319 P CB 0.412 32.223 31.700 0.185 0.000 0.820 320 K N -0.307 120.226 120.400 0.222 0.000 2.509 320 K HA 0.657 4.977 4.320 0.000 0.000 0.266 320 K C -0.381 176.323 176.600 0.173 0.000 0.987 320 K CA -0.922 55.495 56.287 0.217 0.000 0.868 320 K CB 1.169 33.769 32.500 0.166 0.000 1.421 320 K HN 0.396 nan 8.250 nan 0.000 0.444 321 T N -1.541 113.024 114.554 0.018 0.000 2.771 321 T HA 0.131 4.481 4.350 0.000 0.000 0.290 321 T C 0.858 175.350 174.700 -0.346 0.000 1.005 321 T CA -0.453 61.423 62.100 -0.374 0.000 0.944 321 T CB 0.563 69.025 68.868 -0.677 0.000 1.147 321 T HN 0.583 nan 8.240 nan 0.000 0.534 322 E N 0.173 120.064 120.200 -0.514 0.000 2.409 322 E HA -0.034 4.316 4.350 0.000 0.000 0.198 322 E C 1.727 178.084 176.600 -0.405 0.000 1.024 322 E CA 0.581 56.776 56.400 -0.341 0.000 0.861 322 E CB -0.272 29.258 29.700 -0.283 0.000 0.788 322 E HN 0.558 nan 8.360 nan 0.000 0.521 323 M N -0.873 118.343 119.600 -0.640 0.000 2.595 323 M HA 0.119 4.599 4.480 0.000 0.000 0.248 323 M C 1.217 177.173 176.300 -0.572 0.000 1.119 323 M CA 0.816 55.622 55.300 -0.824 0.000 1.079 323 M CB -0.365 31.126 32.600 -1.849 0.000 1.472 323 M HN 0.229 nan 8.290 nan 0.000 0.501 324 G N -0.263 108.356 108.800 -0.301 0.000 2.143 324 G HA2 -0.186 3.774 3.960 0.000 0.000 0.249 324 G HA3 -0.186 3.774 3.960 0.000 0.000 0.249 324 G C -0.599 174.412 174.900 0.185 0.000 0.981 324 G CA -0.329 44.754 45.100 -0.029 0.000 0.665 324 G HN 0.410 nan 8.290 nan 0.000 0.528 325 W N 1.643 122.960 121.300 0.028 0.000 2.335 325 W HA 0.598 5.258 4.660 0.000 0.000 0.306 325 W C 0.667 177.261 176.519 0.125 0.000 1.216 325 W CA -2.032 55.355 57.345 0.071 0.000 1.237 325 W CB 0.276 29.779 29.460 0.072 0.000 1.243 325 W HN 0.347 nan 8.180 nan 0.000 0.493 326 E N 2.523 122.934 120.200 0.352 0.000 2.502 326 E HA -0.007 4.343 4.350 0.000 0.000 0.261 326 E C -0.363 176.487 176.600 0.416 0.000 0.974 326 E CA 0.047 56.630 56.400 0.305 0.000 0.936 326 E CB 0.518 30.340 29.700 0.204 0.000 0.926 326 E HN 0.336 nan 8.360 nan 0.000 0.459 327 I N 5.493 126.326 120.570 0.440 0.000 2.322 327 I HA 0.039 4.209 4.170 0.000 0.000 0.292 327 I C -0.691 175.727 176.117 0.501 0.000 1.060 327 I CA 0.023 61.653 61.300 0.550 0.000 1.309 327 I CB 0.193 38.517 38.000 0.541 0.000 1.415 327 I HN 0.513 nan 8.210 nan 0.000 0.492 328 Y N 9.555 130.067 120.300 0.353 0.000 2.520 328 Y HA 0.300 4.850 4.550 0.000 0.000 0.339 328 Y C -1.968 174.034 175.900 0.170 0.000 1.113 328 Y CA -1.798 56.434 58.100 0.220 0.000 1.255 328 Y CB 1.026 39.612 38.460 0.210 0.000 1.099 328 Y HN 0.403 nan 8.280 nan 0.000 0.628 329 P HA -0.224 nan 4.420 nan 0.000 0.220 329 P C 1.234 178.299 177.300 -0.390 0.000 1.148 329 P CA 1.200 63.888 63.100 -0.687 0.000 0.803 329 P CB 0.548 31.766 31.700 -0.803 0.000 0.782 330 Q N 0.968 120.466 119.800 -0.503 0.000 2.181 330 Q HA -0.102 4.238 4.340 0.000 0.000 0.205 330 Q C 2.279 178.270 176.000 -0.015 0.000 0.980 330 Q CA 2.198 57.797 55.803 -0.340 0.000 0.862 330 Q CB -1.554 26.838 28.738 -0.576 0.000 0.905 330 Q HN 0.247 nan 8.270 nan 0.000 0.429 331 G N 0.168 109.058 108.800 0.150 0.000 2.448 331 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 331 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 331 G C 1.266 176.081 174.900 -0.141 0.000 1.127 331 G CA 0.854 46.222 45.100 0.447 0.000 0.766 331 G HN 0.420 nan 8.290 nan 0.000 0.552 332 L N -0.669 120.234 121.223 -0.535 0.000 2.072 332 L HA 0.134 4.474 4.340 0.000 0.000 0.205 332 L C 2.441 179.161 176.870 -0.250 0.000 1.079 332 L CA 1.452 55.865 54.840 -0.712 0.000 0.752 332 L CB -0.859 40.862 42.059 -0.564 0.000 0.906 332 L HN 0.326 nan 8.230 nan 0.000 0.436 333 Y N 0.612 120.798 120.300 -0.190 0.000 2.081 333 Y HA -0.320 4.230 4.550 -0.000 0.000 0.280 333 Y C 2.242 178.116 175.900 -0.045 0.000 1.163 333 Y CA 2.302 60.346 58.100 -0.093 0.000 1.135 333 Y CB -0.318 38.096 38.460 -0.076 0.000 0.970 333 Y HN 0.314 nan 8.280 nan 0.000 0.498 334 D N 0.079 120.541 120.400 0.103 0.000 2.144 334 D HA -0.183 4.457 4.640 0.000 0.000 0.199 334 D C 2.117 178.391 176.300 -0.044 0.000 0.984 334 D CA 1.426 55.478 54.000 0.086 0.000 0.834 334 D CB -0.574 40.373 40.800 0.245 0.000 0.955 334 D HN 0.410 nan 8.370 nan 0.000 0.465 335 L N 0.452 121.635 121.223 -0.067 0.000 2.027 335 L HA -0.087 4.253 4.340 0.000 0.000 0.206 335 L C 2.147 178.969 176.870 -0.080 0.000 1.074 335 L CA 1.388 56.190 54.840 -0.063 0.000 0.745 335 L CB -0.595 41.415 42.059 -0.081 0.000 0.898 335 L HN 0.003 nan 8.230 nan 0.000 0.433 336 L N -0.726 120.409 121.223 -0.147 0.000 2.012 336 L HA -0.240 4.100 4.340 0.000 0.000 0.210 336 L C 2.574 179.374 176.870 -0.117 0.000 1.073 336 L CA 2.057 56.818 54.840 -0.132 0.000 0.748 336 L CB -1.326 40.630 42.059 -0.172 0.000 0.891 336 L HN 0.525 nan 8.230 nan 0.000 0.431 337 T N -2.704 111.706 114.554 -0.239 0.000 2.821 337 T HA -0.217 4.133 4.350 0.000 0.000 0.267 337 T C 2.078 176.769 174.700 -0.015 0.000 1.046 337 T CA 0.706 62.711 62.100 -0.158 0.000 1.139 337 T CB -0.334 68.339 68.868 -0.325 0.000 0.871 337 T HN 0.179 nan 8.240 nan 0.000 0.454 338 R N 1.446 121.932 120.500 -0.022 0.000 2.083 338 R HA -0.006 4.334 4.340 0.000 0.000 0.237 338 R C 2.404 178.762 176.300 0.096 0.000 1.137 338 R CA 1.537 57.653 56.100 0.027 0.000 0.951 338 R CB -0.814 29.501 30.300 0.025 0.000 0.851 338 R HN 0.557 nan 8.270 nan 0.000 0.434 339 I N -0.065 120.582 120.570 0.128 0.000 2.226 339 I HA -0.288 3.882 4.170 0.000 0.000 0.245 339 I C 2.549 178.816 176.117 0.251 0.000 1.100 339 I CA 1.711 63.153 61.300 0.236 0.000 1.374 339 I CB -0.521 37.549 38.000 0.118 0.000 1.057 339 I HN 0.321 nan 8.210 nan 0.000 0.413 340 H N 1.111 120.220 119.070 0.064 0.000 2.387 340 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 340 H C 2.334 177.684 175.328 0.038 0.000 1.090 340 H CA 1.889 57.964 56.048 0.044 0.000 1.332 340 H CB -0.041 29.719 29.762 -0.003 0.000 1.386 340 H HN 0.124 nan 8.280 nan 0.000 0.516 341 R N -0.266 120.198 120.500 -0.059 0.000 2.075 341 R HA -0.068 4.272 4.340 0.000 0.000 0.226 341 R C 1.055 177.271 176.300 -0.140 0.000 1.114 341 R CA 1.622 57.639 56.100 -0.138 0.000 0.972 341 R CB 0.200 30.465 30.300 -0.059 0.000 0.869 341 R HN 0.317 nan 8.270 nan 0.000 0.437 342 D N -1.082 119.245 120.400 -0.122 0.000 2.305 342 D HA 0.010 4.650 4.640 0.000 0.000 0.206 342 D C -0.423 175.538 176.300 -0.566 0.000 0.974 342 D CA 0.842 54.639 54.000 -0.338 0.000 0.871 342 D CB 0.278 40.815 40.800 -0.439 0.000 0.947 342 D HN 0.141 nan 8.370 nan 0.000 0.516 343 Y N -0.155 120.125 120.300 -0.033 0.000 2.524 343 Y HA 0.538 5.088 4.550 0.000 0.000 0.344 343 Y C 1.194 177.081 175.900 -0.023 0.000 1.012 343 Y CA -1.455 56.636 58.100 -0.015 0.000 1.068 343 Y CB 1.306 39.775 38.460 0.013 0.000 1.249 343 Y HN -0.239 nan 8.280 nan 0.000 0.468 344 G N 1.307 110.192 108.800 0.142 0.000 2.647 344 G HA2 -0.096 3.864 3.960 0.000 0.000 0.234 344 G HA3 -0.096 3.864 3.960 0.000 0.000 0.234 344 G C -0.014 174.956 174.900 0.117 0.000 1.252 344 G CA -0.454 44.699 45.100 0.087 0.000 0.846 344 G HN 0.652 nan 8.290 nan 0.000 0.589 345 N N -0.209 118.548 118.700 0.095 0.000 2.357 345 N HA 0.056 4.796 4.740 0.000 0.000 0.257 345 N C -0.483 175.106 175.510 0.132 0.000 1.250 345 N CA 0.379 53.510 53.050 0.134 0.000 0.862 345 N CB 0.266 38.826 38.487 0.122 0.000 1.066 345 N HN 0.482 nan 8.380 nan 0.000 0.468 346 I N 1.829 122.485 120.570 0.143 0.000 2.710 346 I HA 0.148 4.318 4.170 0.000 0.000 0.290 346 I C -1.181 175.016 176.117 0.132 0.000 1.318 346 I CA -0.850 60.530 61.300 0.133 0.000 1.045 346 I CB 1.424 39.497 38.000 0.121 0.000 1.307 346 I HN 0.365 nan 8.210 nan 0.000 0.424 347 D N 7.375 127.861 120.400 0.144 0.000 2.525 347 D HA 0.286 4.926 4.640 0.000 0.000 0.235 347 D C -0.595 175.793 176.300 0.147 0.000 1.137 347 D CA 0.769 54.836 54.000 0.112 0.000 0.868 347 D CB 0.767 41.659 40.800 0.154 0.000 1.180 347 D HN 0.318 nan 8.370 nan 0.000 0.465 348 L N 2.214 123.438 121.223 0.002 0.000 2.346 348 L HA 0.464 4.804 4.340 0.000 0.000 0.274 348 L C -0.861 175.924 176.870 -0.142 0.000 1.007 348 L CA -0.971 53.896 54.840 0.046 0.000 0.818 348 L CB 1.139 43.211 42.059 0.022 0.000 1.284 348 L HN 0.292 nan 8.230 nan 0.000 0.424 349 Y N 2.020 122.362 120.300 0.070 0.000 2.442 349 Y HA 0.455 5.005 4.550 0.000 0.000 0.344 349 Y C -0.027 175.882 175.900 0.015 0.000 0.976 349 Y CA -0.570 57.538 58.100 0.013 0.000 1.040 349 Y CB 2.198 40.632 38.460 -0.042 0.000 1.228 349 Y HN 0.363 nan 8.280 nan 0.000 0.451 350 I N 3.108 123.736 120.570 0.097 0.000 2.347 350 I HA 0.037 4.207 4.170 0.000 0.000 0.294 350 I C 0.985 177.155 176.117 0.089 0.000 1.090 350 I CA 0.164 61.421 61.300 -0.071 0.000 1.314 350 I CB 0.738 38.431 38.000 -0.511 0.000 1.423 350 I HN 0.823 nan 8.210 nan 0.000 0.503 351 T N 1.464 116.064 114.554 0.078 0.000 3.088 351 T HA 0.176 4.526 4.350 0.000 0.000 0.259 351 T C 0.511 175.270 174.700 0.098 0.000 1.122 351 T CA 0.317 62.447 62.100 0.051 0.000 1.095 351 T CB -0.001 68.829 68.868 -0.063 0.000 0.930 351 T HN 0.558 nan 8.240 nan 0.000 0.508 352 E N 0.874 121.101 120.200 0.045 0.000 2.343 352 E HA 0.420 4.770 4.350 0.000 0.000 0.286 352 E C -1.497 175.003 176.600 -0.166 0.000 0.915 352 E CA -0.716 55.733 56.400 0.081 0.000 0.784 352 E CB 1.693 31.438 29.700 0.075 0.000 1.251 352 E HN 0.248 nan 8.360 nan 0.000 0.407 353 N N 2.011 120.686 118.700 -0.042 0.000 2.431 353 N HA 0.618 5.358 4.740 0.000 0.000 0.275 353 N C -1.123 174.540 175.510 0.256 0.000 1.091 353 N CA -0.141 52.819 53.050 -0.151 0.000 0.922 353 N CB 2.278 40.717 38.487 -0.081 0.000 1.666 353 N HN 0.664 nan 8.380 nan 0.000 0.484 354 G N 0.671 109.684 108.800 0.356 0.000 2.325 354 G HA2 0.679 4.639 3.960 0.000 0.000 0.295 354 G HA3 0.679 4.639 3.960 0.000 0.000 0.295 354 G C -2.138 172.908 174.900 0.244 0.000 1.274 354 G CA 0.020 45.391 45.100 0.451 0.000 0.857 354 G HN 0.801 nan 8.290 nan 0.000 0.499 355 A N -1.447 121.431 122.820 0.097 0.000 2.547 355 A HA 0.965 5.285 4.320 0.000 0.000 0.297 355 A C -0.299 176.807 177.584 -0.796 0.000 1.056 355 A CA 0.366 52.123 52.037 -0.467 0.000 0.688 355 A CB 1.321 19.773 19.000 -0.912 0.000 1.282 355 A HN 2.437 nan 8.150 nan 0.000 0.400 356 A N 1.310 123.267 122.820 -1.439 0.000 2.276 356 A HA 0.803 5.123 4.320 0.000 0.000 0.300 356 A C -1.020 175.898 177.584 -1.111 0.000 1.235 356 A CA -0.011 51.210 52.037 -1.360 0.000 0.867 356 A CB -0.321 17.777 19.000 -1.503 0.000 1.137 356 A HN 0.810 nan 8.150 nan 0.000 0.527 357 F N 0.628 120.401 119.950 -0.295 0.000 2.613 357 F HA 0.366 4.893 4.527 -0.000 0.000 0.314 357 F C 0.426 176.169 175.800 -0.095 0.000 1.075 357 F CA -1.072 56.834 58.000 -0.157 0.000 0.945 357 F CB 1.792 40.734 39.000 -0.097 0.000 1.310 357 F HN 0.542 nan 8.300 nan 0.000 0.467 358 N N 2.212 121.012 118.700 0.167 0.000 3.050 358 N HA 0.044 4.784 4.740 0.000 0.000 0.289 358 N C -1.161 174.410 175.510 0.102 0.000 1.209 358 N CA -0.032 53.076 53.050 0.097 0.000 1.154 358 N CB -0.660 37.872 38.487 0.076 0.000 1.444 358 N HN 0.396 nan 8.380 nan 0.000 0.529 359 D N 1.961 122.434 120.400 0.122 0.000 2.304 359 D HA 0.316 4.956 4.640 0.000 0.000 0.247 359 D C 0.688 177.061 176.300 0.122 0.000 1.089 359 D CA 0.093 54.162 54.000 0.115 0.000 0.910 359 D CB 1.213 42.105 40.800 0.153 0.000 1.199 359 D HN 0.505 nan 8.370 nan 0.000 0.426 360 M N -1.819 117.787 119.600 0.011 0.000 2.578 360 M HA 0.429 4.909 4.480 0.000 0.000 0.276 360 M C -1.371 174.797 176.300 -0.219 0.000 1.245 360 M CA -1.172 54.079 55.300 -0.082 0.000 0.871 360 M CB 1.538 34.135 32.600 -0.005 0.000 1.722 360 M HN -0.129 nan 8.290 nan 0.000 0.473 361 V N 3.505 123.227 119.914 -0.320 0.000 2.555 361 V HA 0.206 4.326 4.120 0.000 0.000 0.286 361 V C 0.205 176.227 176.094 -0.120 0.000 1.044 361 V CA -0.446 61.704 62.300 -0.250 0.000 1.026 361 V CB 0.584 32.251 31.823 -0.260 0.000 0.981 361 V HN 0.999 nan 8.190 nan 0.000 0.480 362 N N 5.734 124.384 118.700 -0.084 0.000 2.495 362 N HA 0.193 4.933 4.740 0.000 0.000 0.294 362 N C 1.179 176.665 175.510 -0.040 0.000 1.276 362 N CA -0.605 52.414 53.050 -0.050 0.000 0.973 362 N CB 0.290 38.755 38.487 -0.037 0.000 1.143 362 N HN 0.566 nan 8.380 nan 0.000 0.589 363 R N -1.504 118.979 120.500 -0.028 0.000 2.193 363 R HA -0.035 4.305 4.340 0.000 0.000 0.229 363 R C -0.478 175.809 176.300 -0.022 0.000 1.110 363 R CA 1.357 57.443 56.100 -0.023 0.000 0.988 363 R CB -0.385 29.904 30.300 -0.017 0.000 0.871 363 R HN 0.467 nan 8.270 nan 0.000 0.458 364 D N -0.070 120.316 120.400 -0.023 0.000 2.349 364 D HA 0.128 4.768 4.640 0.000 0.000 0.214 364 D C 0.847 177.135 176.300 -0.020 0.000 1.063 364 D CA 0.847 54.836 54.000 -0.019 0.000 0.847 364 D CB 0.950 41.740 40.800 -0.017 0.000 0.933 364 D HN 0.533 nan 8.370 nan 0.000 0.513 365 G N 1.251 110.034 108.800 -0.029 0.000 2.157 365 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 365 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 365 G C 0.340 175.222 174.900 -0.030 0.000 0.979 365 G CA -0.129 44.952 45.100 -0.032 0.000 0.650 365 G HN 0.264 nan 8.290 nan 0.000 0.529 366 K N -0.110 120.275 120.400 -0.026 0.000 2.123 366 K HA 0.615 4.935 4.320 0.000 0.000 0.259 366 K C -0.231 176.347 176.600 -0.037 0.000 0.960 366 K CA -0.747 55.538 56.287 -0.004 0.000 0.872 366 K CB 2.586 35.093 32.500 0.012 0.000 1.079 366 K HN 0.014 nan 8.250 nan 0.000 0.440 367 V N 3.566 123.470 119.914 -0.017 0.000 2.275 367 V HA 0.075 4.195 4.120 0.000 0.000 0.272 367 V C -0.293 175.811 176.094 0.017 0.000 1.028 367 V CA -0.607 61.671 62.300 -0.037 0.000 0.810 367 V CB 0.771 32.557 31.823 -0.063 0.000 1.043 367 V HN 0.624 nan 8.190 nan 0.000 0.453 368 E N 3.993 124.195 120.200 0.004 0.000 1.856 368 E HA 0.115 4.465 4.350 0.000 0.000 0.263 368 E C -0.030 176.567 176.600 -0.005 0.000 1.137 368 E CA -0.247 56.161 56.400 0.013 0.000 1.007 368 E CB 0.393 30.093 29.700 0.000 0.000 1.117 368 E HN 0.772 nan 8.360 nan 0.000 0.438 369 D N 1.496 121.903 120.400 0.011 0.000 2.713 369 D HA -0.023 4.617 4.640 0.000 0.000 0.229 369 D C 0.856 177.115 176.300 -0.068 0.000 1.136 369 D CA -0.334 53.654 54.000 -0.019 0.000 1.010 369 D CB 0.652 41.475 40.800 0.038 0.000 1.084 369 D HN 0.076 nan 8.370 nan 0.000 0.495 370 E N 1.595 121.735 120.200 -0.100 0.000 2.110 370 E HA -0.225 4.125 4.350 0.000 0.000 0.193 370 E C 1.153 177.633 176.600 -0.200 0.000 0.988 370 E CA 1.167 57.493 56.400 -0.123 0.000 0.804 370 E CB -0.060 29.577 29.700 -0.105 0.000 0.745 370 E HN 0.230 nan 8.360 nan 0.000 0.458 371 N N 0.273 118.749 118.700 -0.373 0.000 2.104 371 N HA -0.181 4.559 4.740 0.000 0.000 0.190 371 N C 1.785 177.049 175.510 -0.410 0.000 1.024 371 N CA 1.383 54.043 53.050 -0.650 0.000 0.853 371 N CB -0.378 37.167 38.487 -1.571 0.000 1.008 371 N HN 0.226 nan 8.380 nan 0.000 0.424 372 R N 0.740 121.103 120.500 -0.228 0.000 2.075 372 R HA 0.033 4.373 4.340 0.000 0.000 0.232 372 R C 2.299 178.672 176.300 0.122 0.000 1.126 372 R CA 0.649 56.854 56.100 0.174 0.000 0.963 372 R CB -0.424 30.015 30.300 0.233 0.000 0.858 372 R HN 0.178 nan 8.270 nan 0.000 0.435 373 L N 0.807 122.014 121.223 -0.028 0.000 2.012 373 L HA -0.237 4.103 4.340 0.000 0.000 0.210 373 L C 1.773 178.497 176.870 -0.243 0.000 1.073 373 L CA 2.228 56.943 54.840 -0.209 0.000 0.748 373 L CB -0.365 41.560 42.059 -0.222 0.000 0.891 373 L HN 0.279 nan 8.230 nan 0.000 0.431 374 D N -1.744 118.600 120.400 -0.093 0.000 2.117 374 D HA -0.288 4.352 4.640 0.000 0.000 0.198 374 D C 1.984 178.392 176.300 0.180 0.000 0.982 374 D CA 1.253 55.248 54.000 -0.010 0.000 0.828 374 D CB -0.175 40.617 40.800 -0.013 0.000 0.967 374 D HN 0.466 nan 8.370 nan 0.000 0.464 375 Y N 0.700 121.096 120.300 0.159 0.000 2.145 375 Y HA -0.143 4.407 4.550 0.000 0.000 0.286 375 Y C 1.878 178.013 175.900 0.392 0.000 1.145 375 Y CA 1.516 59.817 58.100 0.335 0.000 1.148 375 Y CB -0.291 38.392 38.460 0.371 0.000 0.981 375 Y HN 0.015 nan 8.280 nan 0.000 0.507 376 L N -1.364 120.141 121.223 0.470 0.000 2.027 376 L HA -0.231 4.109 4.340 0.000 0.000 0.206 376 L C 2.325 179.461 176.870 0.443 0.000 1.074 376 L CA 1.748 56.864 54.840 0.461 0.000 0.745 376 L CB -1.021 41.254 42.059 0.360 0.000 0.898 376 L HN 0.287 nan 8.230 nan 0.000 0.433 377 Y N 1.390 121.659 120.300 -0.052 0.000 2.081 377 Y HA -0.384 4.166 4.550 -0.000 0.000 0.280 377 Y C 2.979 179.038 175.900 0.265 0.000 1.163 377 Y CA 2.566 60.727 58.100 0.102 0.000 1.135 377 Y CB -0.407 38.000 38.460 -0.088 0.000 0.970 377 Y HN 0.329 nan 8.280 nan 0.000 0.498 378 T N -3.016 111.763 114.554 0.375 0.000 2.867 378 T HA -0.180 4.170 4.350 0.000 0.000 0.268 378 T C 1.411 176.132 174.700 0.035 0.000 1.057 378 T CA 1.846 64.062 62.100 0.195 0.000 1.136 378 T CB -0.721 68.202 68.868 0.092 0.000 0.874 378 T HN 0.490 nan 8.240 nan 0.000 0.466 379 H N -0.081 119.040 119.070 0.085 0.000 2.403 379 H HA 0.276 4.832 4.556 0.000 0.000 0.298 379 H C 1.665 177.120 175.328 0.212 0.000 1.059 379 H CA 1.179 57.286 56.048 0.098 0.000 1.363 379 H CB -0.500 29.302 29.762 0.068 0.000 1.410 379 H HN 0.361 nan 8.280 nan 0.000 0.528 380 F N 0.438 120.586 119.950 0.329 0.000 2.171 380 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 380 F C 2.567 178.528 175.800 0.268 0.000 1.090 380 F CA 0.988 59.177 58.000 0.315 0.000 1.293 380 F CB -0.423 38.744 39.000 0.278 0.000 1.013 380 F HN 0.192 nan 8.300 nan 0.000 0.486 381 A N -0.122 122.822 122.820 0.206 0.000 1.933 381 A HA -0.067 4.253 4.320 0.000 0.000 0.218 381 A C 2.393 180.004 177.584 0.046 0.000 1.175 381 A CA 1.631 53.681 52.037 0.021 0.000 0.628 381 A CB -1.244 17.709 19.000 -0.079 0.000 0.814 381 A HN 0.301 nan 8.150 nan 0.000 0.444 382 A N -0.118 122.741 122.820 0.066 0.000 1.902 382 A HA 0.178 4.498 4.320 0.000 0.000 0.217 382 A C 2.493 180.177 177.584 0.167 0.000 1.181 382 A CA 2.007 54.091 52.037 0.078 0.000 0.623 382 A CB -0.965 18.026 19.000 -0.015 0.000 0.818 382 A HN 1.012 nan 8.150 nan 0.000 0.443 383 A N -0.484 122.467 122.820 0.217 0.000 1.877 383 A HA -0.042 4.278 4.320 0.000 0.000 0.216 383 A C 2.125 179.808 177.584 0.164 0.000 1.186 383 A CA 1.726 53.920 52.037 0.263 0.000 0.620 383 A CB -0.647 18.658 19.000 0.508 0.000 0.822 383 A HN 0.660 nan 8.150 nan 0.000 0.443 384 L N 0.042 121.287 121.223 0.037 0.000 2.083 384 L HA -0.109 4.231 4.340 0.000 0.000 0.209 384 L C 2.504 179.284 176.870 -0.149 0.000 1.083 384 L CA 2.484 57.117 54.840 -0.345 0.000 0.752 384 L CB -0.619 41.015 42.059 -0.709 0.000 0.899 384 L HN 0.295 nan 8.230 nan 0.000 0.433 385 S N -0.349 115.341 115.700 -0.016 0.000 2.382 385 S HA -0.146 4.324 4.470 0.000 0.000 0.228 385 S C 2.084 176.803 174.600 0.199 0.000 1.027 385 S CA 1.063 59.308 58.200 0.075 0.000 0.991 385 S CB -0.542 62.699 63.200 0.068 0.000 0.823 385 S HN 0.673 nan 8.310 nan 0.000 0.469 386 A N 1.448 124.375 122.820 0.178 0.000 1.898 386 A HA -0.019 4.301 4.320 0.000 0.000 0.216 386 A C 2.045 179.599 177.584 -0.050 0.000 1.181 386 A CA 1.084 53.114 52.037 -0.012 0.000 0.620 386 A CB -0.687 18.233 19.000 -0.134 0.000 0.819 386 A HN 0.476 nan 8.150 nan 0.000 0.442 387 I N -0.271 120.274 120.570 -0.041 0.000 2.163 387 I HA -0.301 3.869 4.170 0.000 0.000 0.243 387 I C 2.417 178.493 176.117 -0.068 0.000 1.085 387 I CA 1.847 63.107 61.300 -0.066 0.000 1.347 387 I CB -0.494 37.453 38.000 -0.088 0.000 1.044 387 I HN 0.421 nan 8.210 nan 0.000 0.408 388 E N 0.704 120.869 120.200 -0.058 0.000 2.204 388 E HA -0.165 4.185 4.350 0.000 0.000 0.195 388 E C 2.008 178.603 176.600 -0.008 0.000 0.990 388 E CA 1.071 57.447 56.400 -0.040 0.000 0.821 388 E CB -0.141 29.531 29.700 -0.046 0.000 0.750 388 E HN 0.524 nan 8.360 nan 0.000 0.477 389 A N -0.048 122.781 122.820 0.015 0.000 2.238 389 A HA 0.289 4.609 4.320 0.000 0.000 0.208 389 A C 1.670 179.238 177.584 -0.027 0.000 1.177 389 A CA 0.783 52.839 52.037 0.032 0.000 0.804 389 A CB -0.084 18.975 19.000 0.097 0.000 0.823 389 A HN 0.330 nan 8.150 nan 0.000 0.482 390 G N -1.876 106.873 108.800 -0.086 0.000 2.184 390 G HA2 -0.177 3.783 3.960 0.000 0.000 0.206 390 G HA3 -0.177 3.783 3.960 0.000 0.000 0.206 390 G C 0.146 174.804 174.900 -0.403 0.000 0.995 390 G CA -0.058 44.949 45.100 -0.155 0.000 0.651 390 G HN 0.685 nan 8.290 nan 0.000 0.511 391 V N 2.971 122.652 119.914 -0.388 0.000 2.521 391 V HA 0.321 4.441 4.120 0.000 0.000 0.286 391 V C -0.881 175.068 176.094 -0.242 0.000 1.034 391 V CA -0.335 61.693 62.300 -0.453 0.000 1.045 391 V CB 1.167 32.840 31.823 -0.250 0.000 0.974 391 V HN 0.247 nan 8.190 nan 0.000 0.480 392 P HA 0.108 nan 4.420 nan 0.000 0.232 392 P C -0.462 176.799 177.300 -0.065 0.000 1.738 392 P CA -0.275 62.775 63.100 -0.083 0.000 0.948 392 P CB 0.121 31.804 31.700 -0.028 0.000 1.943 393 L N 1.674 122.879 121.223 -0.029 0.000 2.313 393 L HA 0.206 4.546 4.340 0.000 0.000 0.282 393 L C 1.109 178.013 176.870 0.057 0.000 1.092 393 L CA 0.509 55.356 54.840 0.012 0.000 0.831 393 L CB 0.700 42.835 42.059 0.127 0.000 1.159 393 L HN -0.156 nan 8.230 nan 0.000 0.442 394 K N 3.832 124.037 120.400 -0.325 0.000 2.367 394 K HA 0.499 4.819 4.320 0.000 0.000 0.195 394 K C 0.446 176.493 176.600 -0.922 0.000 1.060 394 K CA 0.524 56.491 56.287 -0.533 0.000 1.022 394 K CB 0.926 32.903 32.500 -0.871 0.000 0.894 394 K HN 0.752 nan 8.250 nan 0.000 0.540 395 G N 0.081 108.299 108.800 -0.970 0.000 2.523 395 G HA2 0.410 4.370 3.960 0.000 0.000 0.291 395 G HA3 0.410 4.370 3.960 0.000 0.000 0.291 395 G C -2.312 172.408 174.900 -0.299 0.000 1.450 395 G CA -0.526 43.952 45.100 -1.036 0.000 0.790 395 G HN -0.042 nan 8.290 nan 0.000 0.496 396 Y N 0.171 120.238 120.300 -0.390 0.000 2.362 396 Y HA 0.644 5.194 4.550 -0.000 0.000 0.326 396 Y C -1.849 174.050 175.900 -0.001 0.000 1.083 396 Y CA -1.585 56.522 58.100 0.012 0.000 1.073 396 Y CB 1.533 40.096 38.460 0.172 0.000 1.211 396 Y HN 0.545 nan 8.280 nan 0.000 0.433 397 Y N 6.225 126.738 120.300 0.354 0.000 2.328 397 Y HA 0.519 5.069 4.550 0.000 0.000 0.337 397 Y C 0.023 176.161 175.900 0.396 0.000 0.966 397 Y CA -0.947 57.366 58.100 0.356 0.000 1.136 397 Y CB 1.249 39.829 38.460 0.201 0.000 1.170 397 Y HN 0.434 nan 8.280 nan 0.000 0.470 398 I N 3.859 124.745 120.570 0.527 0.000 2.471 398 I HA -0.054 4.116 4.170 0.000 0.000 0.286 398 I C -0.220 176.148 176.117 0.419 0.000 1.079 398 I CA -0.138 61.419 61.300 0.429 0.000 1.398 398 I CB 0.533 38.670 38.000 0.229 0.000 1.403 398 I HN 0.574 nan 8.210 nan 0.000 0.530 399 W N 7.945 129.408 121.300 0.272 0.000 2.332 399 W HA 0.392 5.052 4.660 -0.000 0.000 0.306 399 W C -0.427 176.274 176.519 0.304 0.000 1.149 399 W CA -0.038 57.450 57.345 0.239 0.000 1.271 399 W CB 1.549 31.127 29.460 0.198 0.000 1.243 399 W HN 0.478 nan 8.180 nan 0.000 0.459 400 S N 4.667 120.242 115.700 -0.208 0.000 2.667 400 S HA 0.354 4.824 4.470 0.000 0.000 0.292 400 S C 0.354 174.882 174.600 -0.119 0.000 1.126 400 S CA -0.648 57.167 58.200 -0.642 0.000 0.881 400 S CB 0.972 63.253 63.200 -1.533 0.000 1.132 400 S HN 0.408 nan 8.310 nan 0.000 0.492 401 F N 3.043 122.872 119.950 -0.202 0.000 2.095 401 F HA 0.166 4.693 4.527 0.000 0.000 0.298 401 F C 0.641 176.392 175.800 -0.081 0.000 1.104 401 F CA 1.870 59.843 58.000 -0.045 0.000 1.232 401 F CB -0.155 38.868 39.000 0.039 0.000 0.987 401 F HN 0.681 nan 8.300 nan 0.000 0.475 402 M N -0.651 118.764 119.600 -0.309 0.000 2.593 402 M HA 0.386 4.866 4.480 0.000 0.000 0.290 402 M C -1.180 174.989 176.300 -0.218 0.000 1.244 402 M CA -1.037 54.033 55.300 -0.383 0.000 0.857 402 M CB 1.771 34.034 32.600 -0.562 0.000 1.738 402 M HN -0.305 nan 8.290 nan 0.000 0.461 403 D N 2.935 123.239 120.400 -0.161 0.000 2.472 403 D HA 0.280 4.920 4.640 0.000 0.000 0.237 403 D C -0.614 175.732 176.300 0.077 0.000 1.141 403 D CA 0.885 54.867 54.000 -0.031 0.000 0.875 403 D CB 0.365 41.109 40.800 -0.092 0.000 1.192 403 D HN 0.827 nan 8.370 nan 0.000 0.450 404 N N -0.641 118.169 118.700 0.182 0.000 3.364 404 N HA 0.260 5.000 4.740 0.000 0.000 0.294 404 N C -1.487 174.092 175.510 0.116 0.000 1.562 404 N CA -0.918 52.255 53.050 0.205 0.000 0.862 404 N CB 0.238 38.730 38.487 0.008 0.000 1.691 404 N HN 0.223 nan 8.380 nan 0.000 0.572 405 F N 0.878 120.656 119.950 -0.286 0.000 2.462 405 F HA 0.331 4.858 4.527 0.000 0.000 0.360 405 F C 0.565 175.966 175.800 -0.666 0.000 1.134 405 F CA -0.397 57.121 58.000 -0.803 0.000 1.148 405 F CB 0.554 39.033 39.000 -0.867 0.000 1.147 405 F HN 0.613 nan 8.300 nan 0.000 0.550 406 E N 7.379 127.066 120.200 -0.855 0.000 2.261 406 E HA 0.164 4.514 4.350 0.000 0.000 0.308 406 E C -0.236 175.998 176.600 -0.610 0.000 1.400 406 E CA -0.089 55.976 56.400 -0.558 0.000 1.542 406 E CB -0.562 29.082 29.700 -0.092 0.000 1.369 406 E HN 0.725 nan 8.360 nan 0.000 0.493 407 W N 0.856 121.658 121.300 -0.831 0.000 2.047 407 W HA -0.469 4.191 4.660 -0.000 0.000 0.283 407 W C 1.774 178.084 176.519 -0.348 0.000 1.201 407 W CA 0.926 57.870 57.345 -0.668 0.000 1.140 407 W CB -1.640 27.593 29.460 -0.379 0.000 0.885 407 W HN 0.326 nan 8.180 nan 0.000 0.538 408 A N 0.144 123.252 122.820 0.480 0.000 2.172 408 A HA -0.104 4.216 4.320 0.000 0.000 0.216 408 A C 1.554 179.240 177.584 0.171 0.000 1.154 408 A CA 1.859 54.174 52.037 0.464 0.000 0.701 408 A CB -0.532 18.831 19.000 0.605 0.000 0.789 408 A HN 0.452 nan 8.150 nan 0.000 0.465 409 E N -0.674 119.548 120.200 0.037 0.000 2.474 409 E HA 0.246 4.596 4.350 0.000 0.000 0.194 409 E C 1.419 177.940 176.600 -0.133 0.000 1.041 409 E CA 0.611 56.993 56.400 -0.029 0.000 0.874 409 E CB -0.360 29.332 29.700 -0.014 0.000 0.914 409 E HN 0.635 nan 8.360 nan 0.000 0.498 410 G N 1.294 109.863 108.800 -0.385 0.000 2.552 410 G HA2 -0.352 3.608 3.960 0.000 0.000 0.265 410 G HA3 -0.352 3.608 3.960 0.000 0.000 0.265 410 G C 0.329 174.964 174.900 -0.441 0.000 1.234 410 G CA 0.303 45.154 45.100 -0.416 0.000 0.944 410 G HN 0.282 nan 8.290 nan 0.000 0.568 411 Y N 1.647 122.008 120.300 0.102 0.000 2.490 411 Y HA 0.198 4.748 4.550 0.000 0.000 0.281 411 Y C 2.717 178.626 175.900 0.014 0.000 1.174 411 Y CA 1.070 59.094 58.100 -0.127 0.000 1.295 411 Y CB 0.241 38.353 38.460 -0.580 0.000 1.062 411 Y HN 0.425 nan 8.280 nan 0.000 0.522 412 E N 0.564 120.869 120.200 0.174 0.000 2.268 412 E HA -0.081 4.269 4.350 0.000 0.000 0.195 412 E C 0.173 176.795 176.600 0.037 0.000 0.995 412 E CA 0.845 57.316 56.400 0.118 0.000 0.836 412 E CB 0.035 29.780 29.700 0.074 0.000 0.763 412 E HN 0.246 nan 8.360 nan 0.000 0.491 413 K N 1.326 121.726 120.400 0.001 0.000 2.367 413 K HA 0.338 4.659 4.320 0.000 0.000 0.263 413 K C -0.132 176.465 176.600 -0.005 0.000 1.000 413 K CA -0.278 55.965 56.287 -0.074 0.000 0.891 413 K CB 1.615 34.050 32.500 -0.107 0.000 1.117 413 K HN -0.087 nan 8.250 nan 0.000 0.443 414 R N 2.419 122.882 120.500 -0.061 0.000 2.229 414 R HA 0.308 4.648 4.340 0.000 0.000 0.332 414 R C 0.168 176.429 176.300 -0.066 0.000 0.989 414 R CA -0.206 55.903 56.100 0.015 0.000 0.842 414 R CB 0.425 30.748 30.300 0.039 0.000 1.119 414 R HN 0.503 nan 8.270 nan 0.000 0.456 415 F N 0.349 120.303 119.950 0.006 0.000 2.678 415 F HA 0.241 4.768 4.527 -0.000 0.000 0.305 415 F C 1.567 177.354 175.800 -0.022 0.000 1.090 415 F CA -0.355 57.662 58.000 0.028 0.000 1.272 415 F CB 0.965 40.050 39.000 0.141 0.000 1.060 415 F HN 0.609 nan 8.300 nan 0.000 0.576 416 G N 0.916 109.777 108.800 0.101 0.000 2.569 416 G HA2 0.297 4.257 3.960 0.000 0.000 0.249 416 G HA3 0.297 4.257 3.960 0.000 0.000 0.249 416 G C 0.997 175.934 174.900 0.062 0.000 1.216 416 G CA -0.420 44.686 45.100 0.009 0.000 0.845 416 G HN 0.407 nan 8.290 nan 0.000 0.568 417 I N -1.430 119.184 120.570 0.074 0.000 3.684 417 I HA 0.290 4.460 4.170 0.000 0.000 0.304 417 I C -0.310 175.829 176.117 0.037 0.000 1.278 417 I CA -0.065 61.299 61.300 0.106 0.000 1.272 417 I CB 0.061 38.167 38.000 0.177 0.000 1.029 417 I HN -0.006 nan 8.210 nan 0.000 0.458 418 V N 2.428 122.311 119.914 -0.053 0.000 2.531 418 V HA 0.297 4.417 4.120 0.000 0.000 0.301 418 V C -0.330 175.694 176.094 -0.117 0.000 1.034 418 V CA -0.628 61.596 62.300 -0.126 0.000 0.865 418 V CB 1.480 33.112 31.823 -0.319 0.000 0.995 418 V HN 0.267 nan 8.190 nan 0.000 0.424 419 H N 4.149 123.133 119.070 -0.143 0.000 2.683 419 H HA 0.484 5.040 4.556 -0.000 0.000 0.339 419 H C -1.246 173.947 175.328 -0.225 0.000 1.081 419 H CA 0.012 55.971 56.048 -0.148 0.000 1.432 419 H CB 1.686 31.388 29.762 -0.101 0.000 1.462 419 H HN 0.409 nan 8.280 nan 0.000 0.557 420 V N 6.452 125.899 119.914 -0.778 0.000 2.409 420 V HA 0.027 4.147 4.120 0.000 0.000 0.291 420 V C 0.444 175.935 176.094 -1.005 0.000 1.020 420 V CA -1.058 60.794 62.300 -0.746 0.000 0.848 420 V CB 1.315 32.683 31.823 -0.759 0.000 0.990 420 V HN 0.724 nan 8.190 nan 0.000 0.430 421 N N 3.766 122.169 118.700 -0.495 0.000 2.415 421 N HA 0.148 4.888 4.740 0.000 0.000 0.246 421 N C 0.455 175.743 175.510 -0.370 0.000 1.078 421 N CA -0.037 52.833 53.050 -0.301 0.000 0.942 421 N CB 0.618 39.078 38.487 -0.045 0.000 1.140 421 N HN 0.557 nan 8.380 nan 0.000 0.501 422 Y N 2.772 122.974 120.300 -0.163 0.000 2.421 422 Y HA -0.048 4.502 4.550 0.000 0.000 0.292 422 Y C 1.869 177.678 175.900 -0.152 0.000 1.136 422 Y CA 0.943 58.916 58.100 -0.212 0.000 1.255 422 Y CB 0.146 38.399 38.460 -0.344 0.000 0.991 422 Y HN 0.495 nan 8.280 nan 0.000 0.552 423 K N -0.761 119.645 120.400 0.009 0.000 2.155 423 K HA -0.055 4.265 4.320 0.000 0.000 0.203 423 K C 1.703 178.292 176.600 -0.019 0.000 1.052 423 K CA 1.753 58.038 56.287 -0.003 0.000 0.948 423 K CB -0.141 32.360 32.500 0.002 0.000 0.728 423 K HN 0.393 nan 8.250 nan 0.000 0.448 424 T N -3.093 111.441 114.554 -0.035 0.000 3.004 424 T HA 0.069 4.419 4.350 0.000 0.000 0.266 424 T C 0.476 175.147 174.700 -0.047 0.000 0.986 424 T CA -0.396 61.683 62.100 -0.036 0.000 0.902 424 T CB 0.495 69.344 68.868 -0.031 0.000 1.118 424 T HN -0.034 nan 8.240 nan 0.000 0.522 425 Q N 0.504 120.261 119.800 -0.073 0.000 2.406 425 Q HA -0.200 4.140 4.340 0.000 0.000 0.236 425 Q C 0.016 175.958 176.000 -0.096 0.000 0.799 425 Q CA 1.196 56.945 55.803 -0.090 0.000 1.286 425 Q CB -1.974 26.740 28.738 -0.040 0.000 1.615 425 Q HN 0.932 nan 8.270 nan 0.000 0.621 426 E N 1.050 121.199 120.200 -0.084 0.000 2.417 426 E HA 0.139 4.489 4.350 0.000 0.000 0.261 426 E C -0.399 176.152 176.600 -0.083 0.000 1.000 426 E CA -0.071 56.291 56.400 -0.064 0.000 0.919 426 E CB 0.547 30.226 29.700 -0.036 0.000 0.955 426 E HN 0.008 nan 8.360 nan 0.000 0.455 427 R N 2.571 123.024 120.500 -0.078 0.000 2.297 427 R HA 0.316 4.656 4.340 0.000 0.000 0.308 427 R C -0.830 175.447 176.300 -0.038 0.000 1.029 427 R CA -0.083 55.962 56.100 -0.092 0.000 0.929 427 R CB 1.778 32.006 30.300 -0.120 0.000 1.046 427 R HN 0.352 nan 8.270 nan 0.000 0.461 428 T N 3.942 118.492 114.554 -0.007 0.000 2.847 428 T HA 0.416 4.766 4.350 0.000 0.000 0.291 428 T C 0.354 175.047 174.700 -0.013 0.000 0.998 428 T CA -0.661 61.443 62.100 0.005 0.000 0.967 428 T CB 0.668 69.538 68.868 0.004 0.000 0.954 428 T HN 0.365 nan 8.240 nan 0.000 0.441 429 I N 3.683 124.227 120.570 -0.044 0.000 2.741 429 I HA 0.052 4.222 4.170 0.000 0.000 0.288 429 I C 0.938 176.999 176.117 -0.094 0.000 1.192 429 I CA 0.215 61.429 61.300 -0.144 0.000 1.426 429 I CB 0.295 38.083 38.000 -0.353 0.000 1.367 429 I HN 0.373 nan 8.210 nan 0.000 0.563 430 K N 5.833 126.190 120.400 -0.071 0.000 2.090 430 K HA 0.195 4.515 4.320 0.000 0.000 0.249 430 K C 0.917 177.565 176.600 0.079 0.000 0.995 430 K CA -0.841 55.464 56.287 0.030 0.000 0.914 430 K CB 1.281 33.817 32.500 0.060 0.000 1.057 430 K HN 0.436 nan 8.250 nan 0.000 0.462 431 K N 1.069 121.572 120.400 0.171 0.000 2.074 431 K HA -0.213 4.107 4.320 0.000 0.000 0.209 431 K C 1.889 178.647 176.600 0.264 0.000 1.048 431 K CA 2.282 58.725 56.287 0.261 0.000 0.926 431 K CB -0.122 32.474 32.500 0.160 0.000 0.713 431 K HN 0.679 nan 8.250 nan 0.000 0.444 432 S N 0.047 115.862 115.700 0.191 0.000 2.399 432 S HA -0.108 4.362 4.470 0.000 0.000 0.231 432 S C 2.124 176.932 174.600 0.347 0.000 1.022 432 S CA 0.942 59.289 58.200 0.245 0.000 0.983 432 S CB -0.272 63.031 63.200 0.173 0.000 0.803 432 S HN 0.405 nan 8.310 nan 0.000 0.480 433 A N 0.632 123.572 122.820 0.200 0.000 1.930 433 A HA 0.094 4.414 4.320 0.000 0.000 0.217 433 A C 1.967 179.634 177.584 0.139 0.000 1.175 433 A CA 1.131 53.261 52.037 0.156 0.000 0.627 433 A CB -1.001 17.982 19.000 -0.028 0.000 0.815 433 A HN 0.573 nan 8.150 nan 0.000 0.443 434 Y N -2.114 118.307 120.300 0.202 0.000 2.242 434 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 434 Y C 2.135 178.125 175.900 0.150 0.000 1.137 434 Y CA 0.867 59.049 58.100 0.136 0.000 1.181 434 Y CB -0.734 37.790 38.460 0.107 0.000 0.989 434 Y HN 0.646 nan 8.280 nan 0.000 0.527 435 W N -0.672 120.754 121.300 0.209 0.000 2.358 435 W HA -0.308 4.352 4.660 -0.000 0.000 0.303 435 W C 2.247 178.825 176.519 0.099 0.000 1.208 435 W CA 1.820 59.247 57.345 0.137 0.000 1.274 435 W CB -0.811 28.737 29.460 0.146 0.000 1.138 435 W HN 0.149 nan 8.180 nan 0.000 0.515 436 Y N 1.837 122.171 120.300 0.056 0.000 2.200 436 Y HA -0.187 4.363 4.550 0.000 0.000 0.290 436 Y C 2.604 178.257 175.900 -0.413 0.000 1.137 436 Y CA 2.425 60.347 58.100 -0.296 0.000 1.163 436 Y CB -1.007 37.475 38.460 0.037 0.000 0.988 436 Y HN 0.031 nan 8.280 nan 0.000 0.518 437 K N 0.368 120.650 120.400 -0.196 0.000 2.063 437 K HA -0.243 4.077 4.320 0.000 0.000 0.208 437 K C 1.807 178.210 176.600 -0.328 0.000 1.048 437 K CA 2.161 58.290 56.287 -0.263 0.000 0.928 437 K CB -0.169 32.296 32.500 -0.058 0.000 0.713 437 K HN 0.462 nan 8.250 nan 0.000 0.442 438 E N 0.425 120.445 120.200 -0.301 0.000 2.152 438 E HA -0.171 4.179 4.350 0.000 0.000 0.192 438 E C 1.950 178.266 176.600 -0.472 0.000 0.983 438 E CA 0.788 57.000 56.400 -0.314 0.000 0.818 438 E CB -0.055 29.511 29.700 -0.223 0.000 0.758 438 E HN 0.200 nan 8.360 nan 0.000 0.467 439 L N 1.115 121.890 121.223 -0.747 0.000 2.017 439 L HA -0.151 4.189 4.340 0.000 0.000 0.208 439 L C 1.994 178.356 176.870 -0.846 0.000 1.073 439 L CA 1.570 55.900 54.840 -0.850 0.000 0.745 439 L CB -0.200 41.113 42.059 -1.243 0.000 0.894 439 L HN 0.102 nan 8.230 nan 0.000 0.432 440 I N -0.559 119.386 120.570 -1.042 0.000 2.179 440 I HA -0.291 3.879 4.170 0.000 0.000 0.242 440 I C 2.404 178.244 176.117 -0.460 0.000 1.088 440 I CA 1.561 62.270 61.300 -0.985 0.000 1.357 440 I CB -0.413 37.046 38.000 -0.901 0.000 1.051 440 I HN 0.354 nan 8.210 nan 0.000 0.409 441 E N 0.363 120.344 120.200 -0.365 0.000 2.106 441 E HA -0.235 4.115 4.350 0.000 0.000 0.192 441 E C 2.301 178.806 176.600 -0.158 0.000 0.984 441 E CA 0.794 57.068 56.400 -0.211 0.000 0.806 441 E CB -0.085 29.509 29.700 -0.176 0.000 0.750 441 E HN 0.324 nan 8.360 nan 0.000 0.458 442 R N 0.418 120.804 120.500 -0.189 0.000 2.092 442 R HA -0.058 4.282 4.340 0.000 0.000 0.231 442 R C 1.805 178.065 176.300 -0.065 0.000 1.119 442 R CA 1.424 57.452 56.100 -0.121 0.000 0.970 442 R CB 0.078 30.295 30.300 -0.139 0.000 0.864 442 R HN -0.008 nan 8.270 nan 0.000 0.440 443 S N 0.906 116.568 115.700 -0.064 0.000 2.603 443 S HA -0.032 4.438 4.470 0.000 0.000 0.220 443 S C 0.267 174.924 174.600 0.095 0.000 0.967 443 S CA 0.147 58.395 58.200 0.080 0.000 0.920 443 S CB -0.267 63.097 63.200 0.274 0.000 0.773 443 S HN 0.505 nan 8.310 nan 0.000 0.529 444 N N 0.000 118.713 118.700 0.022 0.000 1.763 444 N HA 0.000 4.740 4.740 0.000 0.000 0.220 444 N CA 0.000 53.068 53.050 0.031 0.000 0.885 444 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 444 N HN 0.000 nan 8.380 nan 0.000 0.667