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 1we0_1_H DATA FIRST_RESID 1 DATA SEQUENCE SLIGTEVQPF RAQAFQSGKD FFEVTEADLK GKWSIVVFYP ADFSFVCPTE DATA SEQUENCE LEDVQKEYAE LKKLGVEVYS VSTDTHFVHK AWHENSPAVG SIEYIMIGDP DATA SEQUENCE SQTISRQFDV LNEETGLADR GTFIIDPDGV IQAIEINADG IGRDASTLIN DATA SEQUENCE KVKAAQYVRE NPGEVC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.614 174.600 0.023 0.000 1.055 1 S CA 0.000 58.213 58.200 0.022 0.000 1.107 1 S CB 0.000 63.215 63.200 0.024 0.000 0.593 2 L N 0.747 121.992 121.223 0.038 0.000 2.622 2 L HA 0.244 4.584 4.340 0.000 0.000 0.233 2 L C 0.813 177.705 176.870 0.038 0.000 1.156 2 L CA 0.165 55.018 54.840 0.022 0.000 0.866 2 L CB -0.495 41.577 42.059 0.021 0.000 0.980 2 L HN 0.645 nan 8.230 nan 0.000 0.448 3 I N 1.092 121.693 120.570 0.052 0.000 2.668 3 I HA 0.133 4.303 4.170 0.000 0.000 0.285 3 I C 1.325 177.466 176.117 0.040 0.000 1.168 3 I CA 0.807 62.141 61.300 0.057 0.000 1.424 3 I CB 0.352 38.381 38.000 0.049 0.000 1.377 3 I HN 0.305 nan 8.210 nan 0.000 0.560 4 G N 3.385 112.213 108.800 0.046 0.000 2.176 4 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 4 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 4 G C 0.431 175.337 174.900 0.011 0.000 0.979 4 G CA 0.437 45.556 45.100 0.033 0.000 0.641 4 G HN 1.023 nan 8.290 nan 0.000 0.530 5 T N -2.021 112.531 114.554 -0.003 0.000 2.881 5 T HA 0.652 5.002 4.350 0.000 0.000 0.278 5 T C -0.040 174.634 174.700 -0.044 0.000 0.982 5 T CA -0.063 62.020 62.100 -0.029 0.000 0.989 5 T CB 2.482 71.321 68.868 -0.049 0.000 1.058 5 T HN 0.289 nan 8.240 nan 0.000 0.529 6 E N 0.476 120.645 120.200 -0.051 0.000 2.216 6 E HA 0.420 4.770 4.350 0.000 0.000 0.279 6 E C -0.529 176.026 176.600 -0.076 0.000 0.997 6 E CA -0.833 55.536 56.400 -0.051 0.000 0.817 6 E CB 1.469 31.148 29.700 -0.034 0.000 1.096 6 E HN 0.518 nan 8.360 nan 0.000 0.393 7 V N 4.990 124.864 119.914 -0.067 0.000 2.644 7 V HA -0.124 3.996 4.120 0.000 0.000 0.305 7 V C 0.627 176.733 176.094 0.020 0.000 1.053 7 V CA 0.474 62.741 62.300 -0.055 0.000 1.186 7 V CB 0.654 32.526 31.823 0.083 0.000 0.895 7 V HN 0.676 nan 8.190 nan 0.000 0.490 8 Q N 5.572 125.392 119.800 0.033 0.000 2.354 8 Q HA 0.281 4.621 4.340 0.000 0.000 0.244 8 Q C -2.260 173.857 176.000 0.194 0.000 0.969 8 Q CA -1.791 54.060 55.803 0.080 0.000 0.885 8 Q CB 0.481 29.253 28.738 0.056 0.000 1.241 8 Q HN 0.486 nan 8.270 nan 0.000 0.461 9 P HA 0.043 nan 4.420 nan 0.000 0.267 9 P C -0.967 176.442 177.300 0.181 0.000 1.205 9 P CA 0.358 63.502 63.100 0.072 0.000 0.765 9 P CB 0.086 31.797 31.700 0.019 0.000 0.828 10 F N 0.426 120.375 119.950 -0.002 0.000 2.693 10 F HA 0.765 5.292 4.527 -0.000 0.000 0.309 10 F C -1.298 174.486 175.800 -0.026 0.000 1.129 10 F CA -1.483 56.513 58.000 -0.008 0.000 0.948 10 F CB 1.758 40.760 39.000 0.003 0.000 1.315 10 F HN 0.092 nan 8.300 nan 0.000 0.447 11 R N 2.213 122.774 120.500 0.102 0.000 2.514 11 R HA 0.884 5.224 4.340 0.000 0.000 0.296 11 R C -1.878 174.490 176.300 0.113 0.000 1.012 11 R CA -0.360 55.729 56.100 -0.017 0.000 0.897 11 R CB 1.736 32.010 30.300 -0.043 0.000 1.184 11 R HN 1.338 nan 8.270 nan 0.000 0.440 12 A N 2.878 125.762 122.820 0.107 0.000 2.594 12 A HA 0.546 4.866 4.320 0.000 0.000 0.291 12 A C -1.490 176.045 177.584 -0.081 0.000 1.105 12 A CA -0.871 51.192 52.037 0.044 0.000 0.694 12 A CB 1.851 20.909 19.000 0.096 0.000 1.291 12 A HN 0.529 nan 8.150 nan 0.000 0.410 13 Q N 0.119 119.795 119.800 -0.207 0.000 2.293 13 Q HA 0.649 4.989 4.340 0.000 0.000 0.251 13 Q C -0.080 175.677 176.000 -0.405 0.000 0.930 13 Q CA 0.166 55.692 55.803 -0.462 0.000 0.893 13 Q CB 1.600 29.732 28.738 -1.010 0.000 1.215 13 Q HN 1.044 nan 8.270 nan 0.000 0.425 14 A N 1.991 124.516 122.820 -0.493 0.000 2.527 14 A HA 0.812 5.132 4.320 0.000 0.000 0.293 14 A C -1.646 175.732 177.584 -0.343 0.000 1.117 14 A CA -0.619 51.177 52.037 -0.402 0.000 0.723 14 A CB 1.512 20.201 19.000 -0.519 0.000 1.313 14 A HN 0.560 nan 8.150 nan 0.000 0.411 15 F N 0.297 120.119 119.950 -0.213 0.000 2.565 15 F HA 0.746 5.273 4.527 -0.000 0.000 0.313 15 F C -0.629 175.176 175.800 0.009 0.000 1.091 15 F CA -0.512 57.525 58.000 0.063 0.000 0.915 15 F CB 2.010 41.176 39.000 0.277 0.000 1.208 15 F HN 0.706 nan 8.300 nan 0.000 0.453 16 Q N 3.843 123.052 119.800 -0.985 0.000 2.268 16 Q HA 0.312 4.652 4.340 0.000 0.000 0.266 16 Q C -1.267 174.162 176.000 -0.952 0.000 1.006 16 Q CA -0.739 54.501 55.803 -0.938 0.000 0.824 16 Q CB 2.071 30.755 28.738 -0.090 0.000 1.306 16 Q HN 0.869 nan 8.270 nan 0.000 0.424 17 S N 2.570 117.697 115.700 -0.954 0.000 2.811 17 S HA 0.311 4.781 4.470 0.000 0.000 0.325 17 S C 0.783 175.330 174.600 -0.089 0.000 1.224 17 S CA 1.740 59.761 58.200 -0.298 0.000 1.125 17 S CB -0.771 62.374 63.200 -0.093 0.000 0.867 17 S HN 0.990 nan 8.310 nan 0.000 0.512 18 G N 5.492 114.319 108.800 0.044 0.000 2.261 18 G HA2 -0.179 3.781 3.960 0.000 0.000 0.228 18 G HA3 -0.179 3.781 3.960 0.000 0.000 0.228 18 G C -0.700 174.240 174.900 0.067 0.000 2.090 18 G CA -0.321 44.806 45.100 0.045 0.000 1.588 18 G HN 0.741 nan 8.290 nan 0.000 0.520 19 K N 1.987 122.418 120.400 0.052 0.000 2.414 19 K HA 0.504 4.824 4.320 0.000 0.000 0.272 19 K C -0.182 176.542 176.600 0.208 0.000 0.993 19 K CA 0.116 56.455 56.287 0.087 0.000 0.964 19 K CB 0.823 33.327 32.500 0.005 0.000 0.925 19 K HN 0.437 nan 8.250 nan 0.000 0.487 20 D N 0.841 121.339 120.400 0.164 0.000 2.329 20 D HA 0.142 4.782 4.640 0.000 0.000 0.246 20 D C -0.431 176.059 176.300 0.317 0.000 1.111 20 D CA -0.678 53.382 54.000 0.100 0.000 0.941 20 D CB 0.414 41.192 40.800 -0.037 0.000 1.169 20 D HN 0.152 nan 8.370 nan 0.000 0.441 21 F N 1.327 121.470 119.950 0.321 0.000 2.484 21 F HA 0.007 4.534 4.527 0.000 0.000 0.387 21 F C 0.513 176.442 175.800 0.215 0.000 0.994 21 F CA 0.328 58.433 58.000 0.174 0.000 1.223 21 F CB -1.069 37.981 39.000 0.084 0.000 0.917 21 F HN 0.163 nan 8.300 nan 0.000 0.572 22 F N -1.315 118.747 119.950 0.185 0.000 2.668 22 F HA 0.604 5.131 4.527 -0.000 0.000 0.309 22 F C -0.632 175.176 175.800 0.012 0.000 1.117 22 F CA -1.524 56.523 58.000 0.078 0.000 0.951 22 F CB 1.165 40.209 39.000 0.073 0.000 1.323 22 F HN 0.445 nan 8.300 nan 0.000 0.451 23 E N 0.947 121.256 120.200 0.182 0.000 2.371 23 E HA 0.663 5.013 4.350 0.000 0.000 0.257 23 E C -1.507 175.165 176.600 0.121 0.000 1.134 23 E CA -0.666 55.766 56.400 0.053 0.000 0.919 23 E CB 1.588 31.309 29.700 0.035 0.000 1.025 23 E HN 0.599 nan 8.360 nan 0.000 0.438 24 V N 1.882 121.807 119.914 0.019 0.000 2.932 24 V HA 0.381 4.501 4.120 0.000 0.000 0.307 24 V C -0.330 175.634 176.094 -0.216 0.000 1.147 24 V CA -0.614 61.688 62.300 0.004 0.000 0.951 24 V CB 2.053 33.914 31.823 0.064 0.000 1.031 24 V HN 0.969 nan 8.190 nan 0.000 0.426 25 T N -0.856 113.457 114.554 -0.403 0.000 2.831 25 T HA 0.436 4.786 4.350 0.000 0.000 0.287 25 T C 0.786 174.884 174.700 -1.003 0.000 1.070 25 T CA -0.165 61.430 62.100 -0.841 0.000 1.010 25 T CB 1.818 70.424 68.868 -0.437 0.000 1.264 25 T HN 0.681 nan 8.240 nan 0.000 0.532 26 E N 0.661 120.254 120.200 -1.011 0.000 2.267 26 E HA -0.140 4.210 4.350 0.000 0.000 0.197 26 E C 1.975 178.472 176.600 -0.171 0.000 0.998 26 E CA 1.577 57.748 56.400 -0.382 0.000 0.830 26 E CB -1.121 28.502 29.700 -0.127 0.000 0.751 26 E HN 0.757 nan 8.360 nan 0.000 0.491 27 A N 1.758 124.457 122.820 -0.202 0.000 1.933 27 A HA -0.199 4.122 4.320 0.000 0.000 0.218 27 A C 1.513 179.062 177.584 -0.058 0.000 1.175 27 A CA 1.727 53.700 52.037 -0.106 0.000 0.628 27 A CB -0.591 18.348 19.000 -0.102 0.000 0.814 27 A HN 0.248 nan 8.150 nan 0.000 0.444 28 D N -0.470 119.890 120.400 -0.066 0.000 2.371 28 D HA 0.030 4.670 4.640 0.000 0.000 0.221 28 D C 1.265 177.611 176.300 0.076 0.000 0.986 28 D CA 0.506 54.522 54.000 0.027 0.000 0.899 28 D CB -0.025 40.807 40.800 0.054 0.000 0.902 28 D HN 0.455 nan 8.370 nan 0.000 0.530 29 L N -0.373 120.873 121.223 0.039 0.000 2.640 29 L HA 0.207 4.547 4.340 0.000 0.000 0.230 29 L C 0.579 177.474 176.870 0.042 0.000 1.123 29 L CA 0.133 55.026 54.840 0.088 0.000 0.900 29 L CB 0.210 42.343 42.059 0.123 0.000 1.146 29 L HN -0.136 nan 8.230 nan 0.000 0.484 30 K N -0.594 119.808 120.400 0.004 0.000 2.123 30 K HA 0.544 4.864 4.320 0.000 0.000 0.248 30 K C 0.979 177.552 176.600 -0.046 0.000 0.969 30 K CA 0.162 56.425 56.287 -0.040 0.000 0.882 30 K CB 1.503 33.978 32.500 -0.043 0.000 1.080 30 K HN -0.005 nan 8.250 nan 0.000 0.441 31 G N 0.968 109.715 108.800 -0.087 0.000 2.328 31 G HA2 -0.332 3.628 3.960 0.000 0.000 0.256 31 G HA3 -0.332 3.628 3.960 0.000 0.000 0.256 31 G C -0.316 174.534 174.900 -0.083 0.000 1.014 31 G CA 0.918 45.973 45.100 -0.076 0.000 0.620 31 G HN 0.554 nan 8.290 nan 0.000 0.530 32 K N -1.274 119.079 120.400 -0.078 0.000 2.443 32 K HA 0.551 4.871 4.320 0.000 0.000 0.251 32 K C -1.157 175.399 176.600 -0.074 0.000 0.972 32 K CA -1.378 54.892 56.287 -0.028 0.000 0.833 32 K CB 1.397 33.941 32.500 0.074 0.000 1.317 32 K HN 0.042 nan 8.250 nan 0.000 0.441 33 W N 2.593 123.941 121.300 0.079 0.000 2.546 33 W HA 0.147 4.807 4.660 0.000 0.000 0.323 33 W C 0.081 176.668 176.519 0.113 0.000 1.272 33 W CA 0.169 57.567 57.345 0.088 0.000 1.404 33 W CB 0.785 30.285 29.460 0.067 0.000 1.411 33 W HN 0.545 nan 8.180 nan 0.000 0.480 34 S N 4.596 120.480 115.700 0.307 0.000 2.509 34 S HA 0.726 5.196 4.470 0.000 0.000 0.297 34 S C -0.830 173.960 174.600 0.316 0.000 1.118 34 S CA -1.015 57.374 58.200 0.316 0.000 1.074 34 S CB 2.062 65.479 63.200 0.362 0.000 1.038 34 S HN 0.488 nan 8.310 nan 0.000 0.498 35 I N 2.645 123.369 120.570 0.257 0.000 2.476 35 I HA 0.574 4.744 4.170 0.000 0.000 0.281 35 I C -1.243 174.968 176.117 0.156 0.000 1.040 35 I CA -0.982 60.445 61.300 0.212 0.000 1.094 35 I CB 1.326 39.407 38.000 0.135 0.000 1.219 35 I HN 0.657 nan 8.210 nan 0.000 0.450 36 V N 8.222 128.257 119.914 0.201 0.000 2.427 36 V HA 0.591 4.711 4.120 0.000 0.000 0.286 36 V C -1.177 174.948 176.094 0.053 0.000 1.034 36 V CA -0.201 62.133 62.300 0.056 0.000 0.893 36 V CB 1.812 33.565 31.823 -0.118 0.000 0.982 36 V HN 0.572 nan 8.190 nan 0.000 0.452 37 V N 7.979 127.849 119.914 -0.073 0.000 2.448 37 V HA 0.632 4.752 4.120 0.000 0.000 0.295 37 V C -0.896 175.208 176.094 0.016 0.000 1.025 37 V CA -0.464 61.856 62.300 0.034 0.000 0.859 37 V CB 1.383 33.196 31.823 -0.016 0.000 0.988 37 V HN 0.791 nan 8.190 nan 0.000 0.431 38 F N 7.261 127.340 119.950 0.216 0.000 2.399 38 F HA 0.796 5.323 4.527 0.000 0.000 0.328 38 F C -0.145 175.864 175.800 0.349 0.000 1.084 38 F CA -0.029 58.108 58.000 0.227 0.000 1.053 38 F CB 1.633 40.718 39.000 0.143 0.000 1.209 38 F HN 0.711 nan 8.300 nan 0.000 0.502 39 Y N 0.577 121.032 120.300 0.258 0.000 2.581 39 Y HA 0.549 5.099 4.550 0.000 0.000 0.337 39 Y C -2.768 173.220 175.900 0.146 0.000 1.108 39 Y CA -3.340 54.869 58.100 0.181 0.000 1.033 39 Y CB 0.237 38.798 38.460 0.169 0.000 1.318 39 Y HN 0.233 nan 8.280 nan 0.000 0.459 40 P HA -0.057 nan 4.420 nan 0.000 0.203 40 P C -0.444 176.790 177.300 -0.111 0.000 1.087 40 P CA 3.168 66.281 63.100 0.022 0.000 0.952 40 P CB 0.031 31.780 31.700 0.080 0.000 0.758 41 A N -2.108 120.666 122.820 -0.078 0.000 2.594 41 A HA 0.469 4.789 4.320 0.000 0.000 0.295 41 A C -1.287 176.150 177.584 -0.246 0.000 1.071 41 A CA -0.588 51.341 52.037 -0.181 0.000 0.685 41 A CB 0.697 19.614 19.000 -0.137 0.000 1.285 41 A HN -0.052 nan 8.150 nan 0.000 0.405 42 D N -0.077 120.058 120.400 -0.441 0.000 2.360 42 D HA 0.477 5.117 4.640 0.000 0.000 0.242 42 D C 0.312 176.097 176.300 -0.859 0.000 1.184 42 D CA 0.374 53.670 54.000 -1.173 0.000 0.930 42 D CB -0.126 40.133 40.800 -0.901 0.000 1.161 42 D HN 0.485 nan 8.370 nan 0.000 0.447 43 F N -1.076 118.073 119.950 -1.334 0.000 3.079 43 F HA -0.288 4.239 4.527 -0.000 0.000 0.285 43 F C 1.184 176.784 175.800 -0.333 0.000 0.819 43 F CA 0.607 58.282 58.000 -0.541 0.000 1.067 43 F CB -1.928 36.843 39.000 -0.382 0.000 1.263 43 F HN 0.143 nan 8.300 nan 0.000 0.458 44 S N -0.694 114.913 115.700 -0.156 0.000 2.596 44 S HA 0.304 4.774 4.470 0.000 0.000 0.260 44 S C 1.305 175.913 174.600 0.013 0.000 1.336 44 S CA -0.385 57.759 58.200 -0.093 0.000 0.993 44 S CB 0.521 63.721 63.200 -0.000 0.000 0.923 44 S HN 0.107 nan 8.310 nan 0.000 0.567 45 F N 1.409 121.409 119.950 0.084 0.000 2.234 45 F HA 0.082 4.609 4.527 0.000 0.000 0.296 45 F C 1.283 177.144 175.800 0.101 0.000 1.089 45 F CA 0.608 58.661 58.000 0.089 0.000 1.343 45 F CB -0.924 38.114 39.000 0.063 0.000 1.040 45 F HN 0.440 nan 8.300 nan 0.000 0.498 46 V N -0.636 119.452 119.914 0.290 0.000 2.673 46 V HA 0.012 4.132 4.120 0.000 0.000 0.303 46 V C 0.277 176.497 176.094 0.210 0.000 1.046 46 V CA -2.019 60.407 62.300 0.209 0.000 1.126 46 V CB -0.539 31.387 31.823 0.173 0.000 0.934 46 V HN 0.158 nan 8.190 nan 0.000 0.487 47 C N 7.920 127.322 119.300 0.170 0.000 2.648 47 C HA 0.260 4.720 4.460 0.000 0.000 0.419 47 C C -0.161 174.919 174.990 0.150 0.000 1.352 47 C CA -0.311 58.800 59.018 0.156 0.000 1.816 47 C CB -0.098 27.706 27.740 0.107 0.000 2.598 47 C HN 0.905 nan 8.230 nan 0.000 0.598 48 P HA -0.038 nan 4.420 nan 0.000 0.274 48 P C 1.102 178.417 177.300 0.025 0.000 1.370 48 P CA 0.768 63.935 63.100 0.112 0.000 0.760 48 P CB -0.251 31.468 31.700 0.032 0.000 1.308 49 T N 0.806 115.385 114.554 0.043 0.000 2.597 49 T HA -0.225 4.125 4.350 0.000 0.000 0.267 49 T C 1.625 176.330 174.700 0.009 0.000 1.053 49 T CA 1.737 63.850 62.100 0.022 0.000 1.165 49 T CB -0.478 68.410 68.868 0.034 0.000 0.863 49 T HN 0.384 nan 8.240 nan 0.000 0.427 50 E N 0.496 120.709 120.200 0.021 0.000 2.086 50 E HA -0.173 4.177 4.350 0.000 0.000 0.205 50 E C 2.294 178.881 176.600 -0.021 0.000 1.027 50 E CA 1.155 57.559 56.400 0.008 0.000 0.830 50 E CB -0.313 29.403 29.700 0.028 0.000 0.751 50 E HN 0.251 nan 8.360 nan 0.000 0.456 51 L N 1.197 122.390 121.223 -0.051 0.000 2.012 51 L HA -0.229 4.111 4.340 0.000 0.000 0.210 51 L C 2.558 179.434 176.870 0.010 0.000 1.073 51 L CA 2.115 56.917 54.840 -0.064 0.000 0.748 51 L CB -1.592 40.358 42.059 -0.182 0.000 0.891 51 L HN 0.349 nan 8.230 nan 0.000 0.431 52 E N -1.054 119.126 120.200 -0.034 0.000 2.152 52 E HA -0.197 4.153 4.350 0.000 0.000 0.192 52 E C 1.493 178.102 176.600 0.015 0.000 0.983 52 E CA 0.900 57.288 56.400 -0.020 0.000 0.818 52 E CB -0.289 29.377 29.700 -0.057 0.000 0.758 52 E HN 0.363 nan 8.360 nan 0.000 0.467 53 D N 1.331 121.734 120.400 0.006 0.000 2.133 53 D HA -0.147 4.493 4.640 0.000 0.000 0.195 53 D C 2.179 178.491 176.300 0.019 0.000 0.997 53 D CA 1.487 55.493 54.000 0.010 0.000 0.840 53 D CB -0.049 40.753 40.800 0.003 0.000 0.947 53 D HN 0.134 nan 8.370 nan 0.000 0.452 54 V N 0.791 120.709 119.914 0.007 0.000 2.515 54 V HA -0.237 3.883 4.120 0.000 0.000 0.250 54 V C 2.452 178.594 176.094 0.081 0.000 1.058 54 V CA 1.369 63.654 62.300 -0.025 0.000 1.064 54 V CB -0.528 31.186 31.823 -0.183 0.000 0.675 54 V HN 0.112 nan 8.190 nan 0.000 0.461 55 Q N 1.177 121.090 119.800 0.187 0.000 2.096 55 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 55 Q C 2.032 178.142 176.000 0.184 0.000 0.982 55 Q CA 1.966 57.910 55.803 0.234 0.000 0.850 55 Q CB -0.323 28.467 28.738 0.087 0.000 0.901 55 Q HN 0.599 nan 8.270 nan 0.000 0.422 56 K N 0.402 120.863 120.400 0.103 0.000 2.009 56 K HA -0.140 4.180 4.320 0.000 0.000 0.210 56 K C 1.975 178.628 176.600 0.089 0.000 1.049 56 K CA 1.657 57.989 56.287 0.076 0.000 0.929 56 K CB -0.190 32.334 32.500 0.040 0.000 0.714 56 K HN 0.240 nan 8.250 nan 0.000 0.440 57 E N -0.044 120.205 120.200 0.081 0.000 2.401 57 E HA -0.193 4.157 4.350 0.000 0.000 0.199 57 E C 1.703 178.378 176.600 0.126 0.000 1.023 57 E CA 0.633 57.075 56.400 0.070 0.000 0.859 57 E CB -0.237 29.487 29.700 0.039 0.000 0.780 57 E HN 0.347 nan 8.360 nan 0.000 0.523 58 Y N 2.021 122.330 120.300 0.015 0.000 2.128 58 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 58 Y C 2.356 178.263 175.900 0.012 0.000 1.154 58 Y CA 1.027 59.143 58.100 0.027 0.000 1.149 58 Y CB -0.812 37.711 38.460 0.106 0.000 0.976 58 Y HN 0.037 nan 8.280 nan 0.000 0.505 59 A N 0.367 123.183 122.820 -0.007 0.000 1.870 59 A HA -0.318 4.002 4.320 0.000 0.000 0.219 59 A C 2.200 179.709 177.584 -0.124 0.000 1.224 59 A CA 2.485 54.451 52.037 -0.119 0.000 0.650 59 A CB -1.062 17.915 19.000 -0.039 0.000 0.836 59 A HN 0.630 nan 8.150 nan 0.000 0.454 60 E N -0.586 119.582 120.200 -0.054 0.000 2.077 60 E HA -0.156 4.194 4.350 0.000 0.000 0.193 60 E C 2.036 178.606 176.600 -0.049 0.000 0.989 60 E CA 1.164 57.537 56.400 -0.046 0.000 0.800 60 E CB -0.331 29.355 29.700 -0.023 0.000 0.746 60 E HN 0.598 nan 8.360 nan 0.000 0.452 61 L N 1.122 122.330 121.223 -0.025 0.000 2.081 61 L HA -0.236 4.104 4.340 0.000 0.000 0.212 61 L C 2.523 179.372 176.870 -0.034 0.000 1.080 61 L CA 1.356 56.194 54.840 -0.002 0.000 0.754 61 L CB -0.259 41.844 42.059 0.074 0.000 0.893 61 L HN 0.025 nan 8.230 nan 0.000 0.433 62 K N -0.103 120.214 120.400 -0.138 0.000 2.097 62 K HA -0.175 4.145 4.320 0.000 0.000 0.205 62 K C 2.107 178.654 176.600 -0.090 0.000 1.050 62 K CA 1.151 57.338 56.287 -0.168 0.000 0.938 62 K CB 0.087 32.368 32.500 -0.365 0.000 0.718 62 K HN 0.232 nan 8.250 nan 0.000 0.442 63 K N 0.435 120.785 120.400 -0.084 0.000 2.103 63 K HA -0.115 4.205 4.320 0.000 0.000 0.207 63 K C 1.684 178.268 176.600 -0.027 0.000 1.048 63 K CA 1.071 57.327 56.287 -0.052 0.000 0.930 63 K CB -0.059 32.412 32.500 -0.049 0.000 0.716 63 K HN 0.138 nan 8.250 nan 0.000 0.444 64 L N 0.263 121.472 121.223 -0.025 0.000 2.650 64 L HA 0.038 4.378 4.340 0.000 0.000 0.235 64 L C 0.791 177.680 176.870 0.032 0.000 1.149 64 L CA 0.254 55.084 54.840 -0.017 0.000 0.887 64 L CB -0.309 41.720 42.059 -0.050 0.000 1.021 64 L HN 0.438 nan 8.230 nan 0.000 0.441 65 G N 0.325 109.153 108.800 0.047 0.000 2.198 65 G HA2 -0.227 3.733 3.960 0.000 0.000 0.257 65 G HA3 -0.227 3.733 3.960 0.000 0.000 0.257 65 G C -0.098 174.905 174.900 0.171 0.000 1.042 65 G CA 0.100 45.261 45.100 0.102 0.000 0.791 65 G HN 0.133 nan 8.290 nan 0.000 0.502 66 V N -0.339 119.654 119.914 0.131 0.000 2.581 66 V HA 0.748 4.868 4.120 0.000 0.000 0.303 66 V C 0.162 176.341 176.094 0.142 0.000 1.041 66 V CA -0.817 61.592 62.300 0.181 0.000 0.907 66 V CB 1.966 33.876 31.823 0.145 0.000 0.994 66 V HN 0.409 nan 8.190 nan 0.000 0.442 67 E N 2.648 122.935 120.200 0.145 0.000 2.207 67 E HA 0.670 5.020 4.350 0.000 0.000 0.270 67 E C -1.423 175.136 176.600 -0.068 0.000 0.927 67 E CA -0.467 55.965 56.400 0.053 0.000 0.799 67 E CB 2.091 31.789 29.700 -0.003 0.000 1.172 67 E HN 0.364 nan 8.360 nan 0.000 0.404 68 V N 4.323 124.090 119.914 -0.244 0.000 2.495 68 V HA 0.442 4.562 4.120 0.000 0.000 0.298 68 V C -1.155 174.564 176.094 -0.625 0.000 1.031 68 V CA -0.668 61.379 62.300 -0.422 0.000 0.871 68 V CB 0.943 32.378 31.823 -0.647 0.000 0.988 68 V HN 0.591 nan 8.190 nan 0.000 0.432 69 Y N 2.136 122.332 120.300 -0.173 0.000 2.361 69 Y HA 0.571 5.121 4.550 0.000 0.000 0.337 69 Y C 0.459 176.238 175.900 -0.202 0.000 0.965 69 Y CA -0.634 57.387 58.100 -0.130 0.000 1.091 69 Y CB 2.297 40.686 38.460 -0.118 0.000 1.182 69 Y HN 0.664 nan 8.280 nan 0.000 0.450 70 S N 2.170 117.893 115.700 0.038 0.000 2.525 70 S HA 0.910 5.380 4.470 0.000 0.000 0.290 70 S C -1.064 173.559 174.600 0.038 0.000 1.152 70 S CA -0.546 57.676 58.200 0.038 0.000 1.072 70 S CB 1.456 64.724 63.200 0.113 0.000 1.027 70 S HN 0.378 nan 8.310 nan 0.000 0.500 71 V N 2.376 122.307 119.914 0.028 0.000 2.808 71 V HA 0.846 4.966 4.120 0.000 0.000 0.308 71 V C -0.390 175.615 176.094 -0.148 0.000 1.099 71 V CA -0.409 61.797 62.300 -0.157 0.000 0.920 71 V CB 1.884 33.279 31.823 -0.713 0.000 1.014 71 V HN 1.255 nan 8.190 nan 0.000 0.425 72 S N 0.713 116.307 115.700 -0.177 0.000 2.579 72 S HA 0.405 4.875 4.470 0.000 0.000 0.272 72 S C 0.389 174.915 174.600 -0.124 0.000 1.141 72 S CA 0.091 58.077 58.200 -0.358 0.000 0.843 72 S CB 1.852 64.546 63.200 -0.843 0.000 1.122 72 S HN 1.099 nan 8.310 nan 0.000 0.468 73 T N -1.201 113.278 114.554 -0.124 0.000 3.308 73 T HA 0.145 4.495 4.350 0.000 0.000 0.255 73 T C 0.031 174.657 174.700 -0.123 0.000 1.162 73 T CA 0.124 62.170 62.100 -0.089 0.000 1.031 73 T CB -0.826 67.999 68.868 -0.071 0.000 0.973 73 T HN 0.582 nan 8.240 nan 0.000 0.544 74 D N 2.968 123.257 120.400 -0.184 0.000 2.358 74 D HA 0.217 4.857 4.640 0.000 0.000 0.244 74 D C 0.699 176.802 176.300 -0.327 0.000 1.163 74 D CA 0.113 53.958 54.000 -0.258 0.000 0.945 74 D CB 1.417 42.014 40.800 -0.338 0.000 1.152 74 D HN 0.469 nan 8.370 nan 0.000 0.451 75 T N -1.685 112.699 114.554 -0.284 0.000 2.904 75 T HA 0.044 4.394 4.350 0.000 0.000 0.290 75 T C 1.580 175.979 174.700 -0.502 0.000 1.018 75 T CA -0.553 61.377 62.100 -0.282 0.000 1.075 75 T CB 0.725 69.529 68.868 -0.107 0.000 0.986 75 T HN 0.433 nan 8.240 nan 0.000 0.523 76 H N 0.848 119.579 119.070 -0.565 0.000 2.489 76 H HA -0.081 4.475 4.556 0.000 0.000 0.293 76 H C 1.239 176.213 175.328 -0.590 0.000 1.066 76 H CA 0.990 56.710 56.048 -0.547 0.000 1.305 76 H CB -0.702 28.628 29.762 -0.719 0.000 1.386 76 H HN 0.595 nan 8.280 nan 0.000 0.551 77 F N 1.520 120.929 119.950 -0.901 0.000 2.075 77 F HA -0.163 4.364 4.527 0.000 0.000 0.297 77 F C 2.939 178.625 175.800 -0.190 0.000 1.113 77 F CA 1.399 59.079 58.000 -0.533 0.000 1.218 77 F CB -1.057 37.681 39.000 -0.436 0.000 0.984 77 F HN 0.165 nan 8.300 nan 0.000 0.472 78 V N -0.403 119.532 119.914 0.035 0.000 2.626 78 V HA -0.250 3.870 4.120 0.000 0.000 0.252 78 V C 2.503 178.725 176.094 0.214 0.000 1.067 78 V CA 1.943 64.333 62.300 0.150 0.000 1.081 78 V CB -0.569 31.314 31.823 0.099 0.000 0.686 78 V HN 0.331 nan 8.190 nan 0.000 0.468 79 H N 0.750 119.907 119.070 0.145 0.000 2.321 79 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 79 H C 2.283 177.723 175.328 0.186 0.000 1.087 79 H CA 2.224 58.433 56.048 0.268 0.000 1.319 79 H CB -0.267 29.673 29.762 0.295 0.000 1.379 79 H HN 0.502 nan 8.280 nan 0.000 0.501 80 K N 0.489 120.898 120.400 0.014 0.000 2.026 80 K HA -0.087 4.233 4.320 0.000 0.000 0.208 80 K C 2.352 178.960 176.600 0.013 0.000 1.048 80 K CA 1.077 57.095 56.287 -0.448 0.000 0.929 80 K CB -0.030 32.200 32.500 -0.451 0.000 0.713 80 K HN 0.171 nan 8.250 nan 0.000 0.439 81 A N 1.020 123.949 122.820 0.180 0.000 1.873 81 A HA -0.232 4.088 4.320 0.000 0.000 0.218 81 A C 1.944 179.776 177.584 0.412 0.000 1.193 81 A CA 1.740 53.965 52.037 0.312 0.000 0.629 81 A CB -1.329 17.917 19.000 0.410 0.000 0.826 81 A HN 0.722 nan 8.150 nan 0.000 0.447 82 W N 0.281 121.604 121.300 0.039 0.000 2.318 82 W HA -0.244 4.416 4.660 0.000 0.000 0.313 82 W C 2.185 178.645 176.519 -0.099 0.000 1.221 82 W CA 1.983 59.053 57.345 -0.459 0.000 1.266 82 W CB -1.105 27.930 29.460 -0.708 0.000 1.150 82 W HN 0.649 nan 8.180 nan 0.000 0.496 83 H N -0.088 119.001 119.070 0.032 0.000 2.387 83 H HA -0.145 4.411 4.556 0.000 0.000 0.299 83 H C 2.014 177.335 175.328 -0.012 0.000 1.099 83 H CA 2.695 58.720 56.048 -0.038 0.000 1.315 83 H CB -0.103 29.797 29.762 0.232 0.000 1.380 83 H HN 0.342 nan 8.280 nan 0.000 0.513 84 E N -0.468 119.757 120.200 0.041 0.000 2.042 84 E HA -0.047 4.303 4.350 0.000 0.000 0.189 84 E C 0.818 177.427 176.600 0.014 0.000 0.974 84 E CA 0.802 57.200 56.400 -0.003 0.000 0.806 84 E CB 0.054 29.795 29.700 0.068 0.000 0.769 84 E HN 0.472 nan 8.360 nan 0.000 0.451 85 N N 0.853 119.625 118.700 0.120 0.000 2.542 85 N HA 0.045 4.785 4.740 0.000 0.000 0.234 85 N C -1.049 174.550 175.510 0.148 0.000 1.257 85 N CA 0.132 53.280 53.050 0.164 0.000 0.883 85 N CB 0.710 39.367 38.487 0.284 0.000 1.197 85 N HN -0.119 nan 8.380 nan 0.000 0.488 86 S N -0.507 115.199 115.700 0.009 0.000 2.590 86 S HA 0.233 4.703 4.470 0.000 0.000 0.286 86 S C -2.158 172.355 174.600 -0.146 0.000 1.147 86 S CA -1.103 57.070 58.200 -0.045 0.000 0.963 86 S CB 1.194 64.338 63.200 -0.093 0.000 1.124 86 S HN -0.081 nan 8.310 nan 0.000 0.458 87 P HA -0.059 nan 4.420 nan 0.000 0.215 87 P C 1.470 178.676 177.300 -0.155 0.000 1.157 87 P CA 1.810 64.842 63.100 -0.113 0.000 0.868 87 P CB -0.130 31.535 31.700 -0.058 0.000 0.788 88 A N 0.562 123.296 122.820 -0.143 0.000 1.842 88 A HA -0.189 4.131 4.320 0.000 0.000 0.217 88 A C 2.531 179.957 177.584 -0.264 0.000 1.206 88 A CA 2.703 54.643 52.037 -0.163 0.000 0.630 88 A CB -1.815 17.111 19.000 -0.123 0.000 0.839 88 A HN 0.157 nan 8.150 nan 0.000 0.447 89 V N 0.377 120.032 119.914 -0.431 0.000 2.913 89 V HA -0.025 4.095 4.120 0.000 0.000 0.260 89 V C 2.103 177.964 176.094 -0.388 0.000 1.098 89 V CA 2.229 64.171 62.300 -0.596 0.000 1.121 89 V CB -0.853 30.176 31.823 -1.325 0.000 0.714 89 V HN 0.590 nan 8.190 nan 0.000 0.487 90 G N -0.105 108.434 108.800 -0.434 0.000 2.509 90 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 90 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 90 G C 1.644 176.327 174.900 -0.361 0.000 1.124 90 G CA 0.992 45.694 45.100 -0.662 0.000 0.776 90 G HN 0.779 nan 8.290 nan 0.000 0.547 91 S N -0.136 115.447 115.700 -0.195 0.000 2.527 91 S HA 0.217 4.687 4.470 0.000 0.000 0.222 91 S C 0.992 175.537 174.600 -0.091 0.000 0.985 91 S CA -0.442 57.696 58.200 -0.104 0.000 0.921 91 S CB -0.141 63.002 63.200 -0.095 0.000 0.772 91 S HN 0.239 nan 8.310 nan 0.000 0.529 92 I N 2.406 122.896 120.570 -0.134 0.000 2.587 92 I HA 0.088 4.258 4.170 0.000 0.000 0.284 92 I C 1.110 176.967 176.117 -0.434 0.000 1.134 92 I CA 0.250 61.285 61.300 -0.441 0.000 1.410 92 I CB 0.613 38.206 38.000 -0.678 0.000 1.392 92 I HN 0.312 nan 8.210 nan 0.000 0.545 93 E N 4.591 124.483 120.200 -0.512 0.000 2.413 93 E HA 0.008 4.358 4.350 0.000 0.000 0.203 93 E C -0.248 176.110 176.600 -0.404 0.000 0.957 93 E CA -0.065 56.165 56.400 -0.284 0.000 0.950 93 E CB 0.344 30.095 29.700 0.084 0.000 0.957 93 E HN 0.630 nan 8.360 nan 0.000 0.497 94 Y N 0.363 120.308 120.300 -0.590 0.000 2.220 94 Y HA 0.215 4.765 4.550 0.000 0.000 0.347 94 Y C 0.710 176.363 175.900 -0.412 0.000 1.311 94 Y CA -1.354 56.356 58.100 -0.650 0.000 1.593 94 Y CB 0.084 37.938 38.460 -1.009 0.000 1.419 94 Y HN -0.280 nan 8.280 nan 0.000 0.614 95 I N 2.059 122.573 120.570 -0.093 0.000 2.648 95 I HA 0.047 4.217 4.170 0.000 0.000 0.284 95 I C -0.191 175.930 176.117 0.008 0.000 1.153 95 I CA 0.184 61.465 61.300 -0.032 0.000 1.426 95 I CB -0.007 38.071 38.000 0.129 0.000 1.381 95 I HN 0.677 nan 8.210 nan 0.000 0.571 96 M N 7.094 126.641 119.600 -0.089 0.000 2.018 96 M HA 0.462 4.942 4.480 0.000 0.000 0.311 96 M C -0.369 175.906 176.300 -0.042 0.000 0.928 96 M CA -0.287 54.941 55.300 -0.120 0.000 0.911 96 M CB 1.549 34.026 32.600 -0.204 0.000 1.447 96 M HN 0.363 nan 8.290 nan 0.000 0.407 97 I N 1.576 122.144 120.570 -0.004 0.000 2.581 97 I HA 0.442 4.612 4.170 0.000 0.000 0.288 97 I C 0.865 177.106 176.117 0.206 0.000 1.047 97 I CA -0.355 60.966 61.300 0.034 0.000 1.374 97 I CB 1.426 39.388 38.000 -0.064 0.000 1.423 97 I HN 0.673 nan 8.210 nan 0.000 0.549 98 G N 2.530 111.420 108.800 0.150 0.000 2.416 98 G HA2 0.344 4.304 3.960 0.000 0.000 0.324 98 G HA3 0.344 4.304 3.960 0.000 0.000 0.324 98 G C -0.931 173.968 174.900 -0.002 0.000 1.194 98 G CA -0.140 45.017 45.100 0.095 0.000 0.922 98 G HN 0.624 nan 8.290 nan 0.000 0.467 99 D N 2.537 122.925 120.400 -0.021 0.000 2.943 99 D HA 0.278 4.918 4.640 0.000 0.000 0.347 99 D C -0.996 175.282 176.300 -0.037 0.000 1.305 99 D CA -1.828 52.152 54.000 -0.032 0.000 0.870 99 D CB 1.321 42.104 40.800 -0.029 0.000 1.081 99 D HN 0.185 nan 8.370 nan 0.000 0.492 100 P HA -0.128 nan 4.420 nan 0.000 0.220 100 P C 1.096 178.383 177.300 -0.021 0.000 1.148 100 P CA 0.736 63.813 63.100 -0.037 0.000 0.803 100 P CB 0.203 31.885 31.700 -0.029 0.000 0.782 101 S N -1.137 114.557 115.700 -0.010 0.000 2.489 101 S HA -0.056 4.414 4.470 0.000 0.000 0.228 101 S C 1.352 175.948 174.600 -0.007 0.000 0.995 101 S CA 0.336 58.535 58.200 -0.002 0.000 0.934 101 S CB -0.816 62.390 63.200 0.010 0.000 0.771 101 S HN 0.144 nan 8.310 nan 0.000 0.522 102 Q N -0.394 119.398 119.800 -0.014 0.000 2.324 102 Q HA -0.240 4.100 4.340 0.000 0.000 0.200 102 Q C 1.459 177.450 176.000 -0.014 0.000 0.645 102 Q CA 1.388 57.179 55.803 -0.019 0.000 1.377 102 Q CB -2.676 26.049 28.738 -0.022 0.000 1.486 102 Q HN 0.907 nan 8.270 nan 0.000 0.796 103 T N -0.898 113.655 114.554 -0.001 0.000 2.720 103 T HA -0.172 4.178 4.350 0.000 0.000 0.268 103 T C 1.570 176.275 174.700 0.008 0.000 1.037 103 T CA 1.551 63.659 62.100 0.014 0.000 1.144 103 T CB -0.565 68.328 68.868 0.041 0.000 0.864 103 T HN 0.630 nan 8.240 nan 0.000 0.444 104 I N -0.438 120.109 120.570 -0.039 0.000 2.617 104 I HA 0.031 4.201 4.170 0.000 0.000 0.256 104 I C 2.282 178.381 176.117 -0.029 0.000 1.167 104 I CA 1.071 62.305 61.300 -0.110 0.000 1.469 104 I CB -0.426 37.293 38.000 -0.468 0.000 1.098 104 I HN 0.141 nan 8.210 nan 0.000 0.436 105 S N 1.195 116.880 115.700 -0.025 0.000 2.383 105 S HA -0.118 4.352 4.470 0.000 0.000 0.227 105 S C 2.080 176.583 174.600 -0.161 0.000 1.026 105 S CA 1.389 59.489 58.200 -0.167 0.000 0.981 105 S CB -0.383 62.753 63.200 -0.106 0.000 0.818 105 S HN 0.522 nan 8.310 nan 0.000 0.472 106 R N 1.138 121.601 120.500 -0.061 0.000 2.092 106 R HA -0.014 4.326 4.340 0.000 0.000 0.231 106 R C 2.173 178.470 176.300 -0.006 0.000 1.119 106 R CA 1.213 57.291 56.100 -0.037 0.000 0.970 106 R CB -0.151 30.138 30.300 -0.018 0.000 0.864 106 R HN 0.434 nan 8.270 nan 0.000 0.440 107 Q N -0.811 119.014 119.800 0.043 0.000 2.224 107 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 107 Q C 1.154 177.166 176.000 0.020 0.000 0.970 107 Q CA 1.140 56.977 55.803 0.056 0.000 0.865 107 Q CB 0.120 28.922 28.738 0.107 0.000 0.922 107 Q HN 0.394 nan 8.270 nan 0.000 0.445 108 F N 0.712 120.520 119.950 -0.237 0.000 2.732 108 F HA 0.023 4.550 4.527 0.000 0.000 0.303 108 F C 0.090 175.779 175.800 -0.184 0.000 1.110 108 F CA -0.243 57.552 58.000 -0.342 0.000 1.355 108 F CB 0.357 38.946 39.000 -0.686 0.000 1.081 108 F HN 0.015 nan 8.300 nan 0.000 0.565 109 D N 0.709 121.108 120.400 -0.003 0.000 2.803 109 D HA -0.208 4.432 4.640 0.000 0.000 0.233 109 D C 0.257 176.557 176.300 -0.000 0.000 1.182 109 D CA 0.494 54.493 54.000 -0.002 0.000 0.726 109 D CB -0.887 39.924 40.800 0.019 0.000 0.987 109 D HN 0.179 nan 8.370 nan 0.000 0.412 110 V N 1.300 121.152 119.914 -0.104 0.000 3.440 110 V HA 0.293 4.413 4.120 0.000 0.000 0.301 110 V C -0.086 175.901 176.094 -0.179 0.000 1.555 110 V CA -0.300 61.908 62.300 -0.153 0.000 1.095 110 V CB 0.388 32.010 31.823 -0.335 0.000 0.936 110 V HN 0.378 nan 8.190 nan 0.000 0.452 111 L N 1.835 122.977 121.223 -0.135 0.000 2.276 111 L HA 0.469 4.809 4.340 0.000 0.000 0.286 111 L C 0.235 177.072 176.870 -0.055 0.000 1.061 111 L CA 0.460 55.242 54.840 -0.098 0.000 0.807 111 L CB 1.120 43.131 42.059 -0.081 0.000 1.177 111 L HN 0.312 nan 8.230 nan 0.000 0.429 112 N N 3.516 122.191 118.700 -0.042 0.000 2.482 112 N HA 0.018 4.758 4.740 0.000 0.000 0.242 112 N C 0.512 176.008 175.510 -0.023 0.000 1.100 112 N CA -0.482 52.553 53.050 -0.025 0.000 0.946 112 N CB 0.577 39.055 38.487 -0.016 0.000 1.227 112 N HN 0.697 nan 8.380 nan 0.000 0.508 113 E N 2.610 122.798 120.200 -0.020 0.000 2.113 113 E HA -0.324 4.026 4.350 0.000 0.000 0.210 113 E C 1.352 177.943 176.600 -0.015 0.000 1.040 113 E CA 1.952 58.342 56.400 -0.017 0.000 0.847 113 E CB -0.054 29.638 29.700 -0.013 0.000 0.755 113 E HN 0.886 nan 8.360 nan 0.000 0.459 114 E N -0.087 120.106 120.200 -0.012 0.000 2.216 114 E HA -0.084 4.266 4.350 0.000 0.000 0.192 114 E C 1.882 178.475 176.600 -0.011 0.000 0.988 114 E CA 1.533 57.927 56.400 -0.010 0.000 0.834 114 E CB -0.246 29.451 29.700 -0.006 0.000 0.772 114 E HN 0.236 nan 8.360 nan 0.000 0.479 115 T N -2.510 112.037 114.554 -0.012 0.000 3.051 115 T HA 0.263 4.613 4.350 0.000 0.000 0.255 115 T C 1.598 176.285 174.700 -0.022 0.000 1.085 115 T CA 0.664 62.756 62.100 -0.014 0.000 1.109 115 T CB 0.153 69.016 68.868 -0.009 0.000 0.921 115 T HN 0.445 nan 8.240 nan 0.000 0.488 116 G N 1.190 109.976 108.800 -0.025 0.000 2.143 116 G HA2 -0.170 3.790 3.960 0.000 0.000 0.248 116 G HA3 -0.170 3.790 3.960 0.000 0.000 0.248 116 G C -0.137 174.739 174.900 -0.040 0.000 0.991 116 G CA 0.506 45.587 45.100 -0.032 0.000 0.689 116 G HN 0.665 nan 8.290 nan 0.000 0.522 117 L N -0.665 120.536 121.223 -0.037 0.000 2.303 117 L HA 0.878 5.218 4.340 0.000 0.000 0.266 117 L C 0.775 177.621 176.870 -0.039 0.000 1.011 117 L CA -0.847 53.967 54.840 -0.044 0.000 0.818 117 L CB 1.833 43.870 42.059 -0.037 0.000 1.326 117 L HN 0.240 nan 8.230 nan 0.000 0.435 118 A N 0.051 122.851 122.820 -0.034 0.000 2.279 118 A HA 0.479 4.799 4.320 0.000 0.000 0.303 118 A C -0.781 176.812 177.584 0.015 0.000 1.108 118 A CA -0.559 51.461 52.037 -0.028 0.000 0.830 118 A CB 0.395 19.425 19.000 0.052 0.000 1.106 118 A HN 0.693 nan 8.150 nan 0.000 0.493 119 D N 0.065 120.466 120.400 0.001 0.000 2.340 119 D HA 0.270 4.910 4.640 0.000 0.000 0.251 119 D C -0.187 176.189 176.300 0.126 0.000 1.080 119 D CA -0.174 53.855 54.000 0.048 0.000 0.971 119 D CB 0.631 41.443 40.800 0.020 0.000 1.137 119 D HN 0.418 nan 8.370 nan 0.000 0.475 120 R N 0.500 121.076 120.500 0.126 0.000 2.878 120 R HA 0.401 4.741 4.340 0.000 0.000 0.239 120 R C 0.347 176.733 176.300 0.142 0.000 1.515 120 R CA -0.206 55.993 56.100 0.164 0.000 1.210 120 R CB -0.038 30.337 30.300 0.126 0.000 1.209 120 R HN 0.267 nan 8.270 nan 0.000 0.610 121 G N 0.679 109.616 108.800 0.228 0.000 2.495 121 G HA2 0.423 4.383 3.960 0.000 0.000 0.318 121 G HA3 0.423 4.383 3.960 0.000 0.000 0.318 121 G C -0.775 174.289 174.900 0.274 0.000 1.257 121 G CA -0.305 44.892 45.100 0.162 0.000 0.962 121 G HN 0.189 nan 8.290 nan 0.000 0.483 122 T N 1.350 115.913 114.554 0.016 0.000 2.848 122 T HA 0.596 4.946 4.350 0.000 0.000 0.285 122 T C -1.171 173.503 174.700 -0.043 0.000 0.995 122 T CA -0.114 62.059 62.100 0.121 0.000 0.970 122 T CB 0.913 69.816 68.868 0.059 0.000 0.976 122 T HN 0.280 nan 8.240 nan 0.000 0.441 123 F N 1.824 121.916 119.950 0.236 0.000 2.522 123 F HA 0.669 5.196 4.527 -0.000 0.000 0.324 123 F C 0.093 176.024 175.800 0.218 0.000 1.077 123 F CA -1.414 56.742 58.000 0.260 0.000 0.944 123 F CB 1.291 40.550 39.000 0.431 0.000 1.175 123 F HN 0.324 nan 8.300 nan 0.000 0.468 124 I N 3.875 124.670 120.570 0.375 0.000 2.389 124 I HA 0.414 4.584 4.170 0.000 0.000 0.288 124 I C -1.171 175.166 176.117 0.367 0.000 0.999 124 I CA -0.590 60.909 61.300 0.332 0.000 1.129 124 I CB 1.496 39.649 38.000 0.255 0.000 1.288 124 I HN 0.326 nan 8.210 nan 0.000 0.444 125 I N 5.465 126.250 120.570 0.357 0.000 2.406 125 I HA 0.240 4.410 4.170 0.000 0.000 0.290 125 I C -0.212 175.927 176.117 0.037 0.000 0.999 125 I CA -0.578 60.855 61.300 0.222 0.000 1.124 125 I CB 1.387 39.494 38.000 0.178 0.000 1.289 125 I HN 0.495 nan 8.210 nan 0.000 0.441 126 D N 6.230 126.479 120.400 -0.252 0.000 2.360 126 D HA 0.186 4.826 4.640 0.000 0.000 0.242 126 D C -2.153 173.663 176.300 -0.807 0.000 1.184 126 D CA -1.990 51.305 54.000 -1.174 0.000 0.930 126 D CB 0.262 40.608 40.800 -0.756 0.000 1.161 126 D HN 0.220 nan 8.370 nan 0.000 0.447 127 P HA -0.096 nan 4.420 nan 0.000 0.227 127 P C 0.071 177.203 177.300 -0.280 0.000 1.145 127 P CA 0.948 63.742 63.100 -0.510 0.000 0.769 127 P CB 0.131 31.551 31.700 -0.467 0.000 0.769 128 D N -2.191 118.051 120.400 -0.263 0.000 2.349 128 D HA 0.130 4.770 4.640 0.000 0.000 0.214 128 D C 1.418 177.657 176.300 -0.102 0.000 1.063 128 D CA 0.587 54.500 54.000 -0.144 0.000 0.847 128 D CB 0.065 40.797 40.800 -0.113 0.000 0.933 128 D HN 0.087 nan 8.370 nan 0.000 0.513 129 G N 0.948 109.682 108.800 -0.109 0.000 2.149 129 G HA2 -0.245 3.715 3.960 0.000 0.000 0.235 129 G HA3 -0.245 3.715 3.960 0.000 0.000 0.235 129 G C 0.163 175.043 174.900 -0.033 0.000 1.018 129 G CA 0.044 45.117 45.100 -0.046 0.000 0.728 129 G HN 0.245 nan 8.290 nan 0.000 0.508 130 V N 1.438 121.325 119.914 -0.045 0.000 2.483 130 V HA 0.538 4.658 4.120 0.000 0.000 0.295 130 V C 0.978 177.094 176.094 0.037 0.000 1.035 130 V CA -0.927 61.365 62.300 -0.014 0.000 0.896 130 V CB 1.767 33.583 31.823 -0.012 0.000 0.986 130 V HN 0.321 nan 8.190 nan 0.000 0.447 131 I N 4.516 125.117 120.570 0.052 0.000 2.436 131 I HA 0.160 4.330 4.170 0.000 0.000 0.289 131 I C 0.854 177.058 176.117 0.145 0.000 1.083 131 I CA 0.020 61.399 61.300 0.132 0.000 1.372 131 I CB 0.679 38.757 38.000 0.130 0.000 1.408 131 I HN 0.623 nan 8.210 nan 0.000 0.516 132 Q N 5.033 124.951 119.800 0.196 0.000 2.317 132 Q HA 0.402 4.742 4.340 0.000 0.000 0.220 132 Q C 0.087 176.177 176.000 0.149 0.000 0.873 132 Q CA 0.116 56.030 55.803 0.184 0.000 0.936 132 Q CB 1.387 30.286 28.738 0.268 0.000 1.105 132 Q HN 0.794 nan 8.270 nan 0.000 0.520 133 A N 0.655 123.568 122.820 0.154 0.000 2.517 133 A HA 0.737 5.057 4.320 0.000 0.000 0.297 133 A C -1.246 176.357 177.584 0.031 0.000 1.050 133 A CA -0.541 51.547 52.037 0.086 0.000 0.694 133 A CB 1.203 20.251 19.000 0.081 0.000 1.277 133 A HN 0.118 nan 8.150 nan 0.000 0.400 134 I N 1.109 121.640 120.570 -0.066 0.000 2.533 134 I HA 0.530 4.700 4.170 0.000 0.000 0.290 134 I C -0.488 175.501 176.117 -0.214 0.000 1.056 134 I CA -0.246 60.897 61.300 -0.262 0.000 1.057 134 I CB 2.347 40.217 38.000 -0.216 0.000 1.240 134 I HN 0.829 nan 8.210 nan 0.000 0.423 135 E N 7.698 127.729 120.200 -0.282 0.000 2.281 135 E HA 0.552 4.902 4.350 0.000 0.000 0.266 135 E C -1.801 174.710 176.600 -0.148 0.000 0.893 135 E CA -0.464 55.845 56.400 -0.152 0.000 0.798 135 E CB 1.686 31.335 29.700 -0.084 0.000 1.245 135 E HN 0.562 nan 8.360 nan 0.000 0.410 136 I N 4.053 124.566 120.570 -0.096 0.000 2.439 136 I HA 0.387 4.557 4.170 0.000 0.000 0.283 136 I C -0.590 175.520 176.117 -0.012 0.000 1.023 136 I CA -1.016 60.255 61.300 -0.047 0.000 1.100 136 I CB 1.442 39.415 38.000 -0.044 0.000 1.238 136 I HN 0.391 nan 8.210 nan 0.000 0.445 137 N N 3.744 122.450 118.700 0.012 0.000 2.443 137 N HA 0.689 5.429 4.740 0.000 0.000 0.293 137 N C -0.266 175.263 175.510 0.032 0.000 1.159 137 N CA -0.490 52.572 53.050 0.019 0.000 0.904 137 N CB 2.144 40.646 38.487 0.025 0.000 1.214 137 N HN 0.650 nan 8.380 nan 0.000 0.513 138 A N -0.043 122.794 122.820 0.029 0.000 2.287 138 A HA 0.220 4.540 4.320 0.000 0.000 0.273 138 A C -0.172 177.438 177.584 0.044 0.000 1.091 138 A CA -0.448 51.609 52.037 0.033 0.000 0.817 138 A CB 0.105 19.120 19.000 0.026 0.000 1.069 138 A HN 0.572 nan 8.150 nan 0.000 0.492 139 D N 0.069 120.499 120.400 0.049 0.000 2.472 139 D HA 0.357 4.997 4.640 0.000 0.000 0.248 139 D C 1.176 177.507 176.300 0.051 0.000 1.174 139 D CA 2.197 56.232 54.000 0.059 0.000 0.883 139 D CB 0.841 41.678 40.800 0.062 0.000 1.149 139 D HN 0.922 nan 8.370 nan 0.000 0.488 140 G N 3.087 111.919 108.800 0.054 0.000 2.905 140 G HA2 -0.230 3.730 3.960 0.000 0.000 0.199 140 G HA3 -0.230 3.730 3.960 0.000 0.000 0.199 140 G C 0.461 175.384 174.900 0.039 0.000 1.370 140 G CA -0.511 44.616 45.100 0.045 0.000 0.966 140 G HN 0.527 nan 8.290 nan 0.000 0.522 141 I N 3.498 124.089 120.570 0.035 0.000 2.505 141 I HA 0.443 4.613 4.170 0.000 0.000 0.287 141 I C 1.394 177.531 176.117 0.033 0.000 1.104 141 I CA 0.409 61.726 61.300 0.028 0.000 1.387 141 I CB 0.785 38.799 38.000 0.023 0.000 1.404 141 I HN 0.340 nan 8.210 nan 0.000 0.528 142 G N 6.172 114.990 108.800 0.030 0.000 2.507 142 G HA2 0.446 4.406 3.960 0.000 0.000 0.271 142 G HA3 0.446 4.406 3.960 0.000 0.000 0.271 142 G C -0.253 174.661 174.900 0.024 0.000 1.189 142 G CA -0.736 44.383 45.100 0.032 0.000 0.859 142 G HN 0.586 nan 8.290 nan 0.000 0.542 143 R N 0.930 121.445 120.500 0.026 0.000 2.229 143 R HA 0.153 4.493 4.340 0.000 0.000 0.328 143 R C -0.755 175.552 176.300 0.010 0.000 1.009 143 R CA -0.633 55.477 56.100 0.017 0.000 0.864 143 R CB 1.425 31.739 30.300 0.023 0.000 1.085 143 R HN 0.492 nan 8.270 nan 0.000 0.453 144 D N 2.874 123.276 120.400 0.005 0.000 2.359 144 D HA 0.055 4.695 4.640 0.000 0.000 0.250 144 D C 0.819 177.117 176.300 -0.003 0.000 1.264 144 D CA 0.035 54.036 54.000 0.002 0.000 0.911 144 D CB 1.281 42.081 40.800 -0.001 0.000 1.056 144 D HN 0.648 nan 8.370 nan 0.000 0.499 145 A N 3.267 126.085 122.820 -0.003 0.000 2.019 145 A HA -0.195 4.125 4.320 0.000 0.000 0.219 145 A C 2.227 179.807 177.584 -0.007 0.000 1.164 145 A CA 1.828 53.859 52.037 -0.009 0.000 0.644 145 A CB -0.340 18.654 19.000 -0.009 0.000 0.805 145 A HN 0.632 nan 8.150 nan 0.000 0.449 146 S N 0.271 115.968 115.700 -0.005 0.000 2.368 146 S HA -0.180 4.290 4.470 0.000 0.000 0.224 146 S C 1.908 176.501 174.600 -0.011 0.000 1.029 146 S CA 1.974 60.170 58.200 -0.006 0.000 0.988 146 S CB -1.605 61.592 63.200 -0.005 0.000 0.838 146 S HN 0.840 nan 8.310 nan 0.000 0.462 147 T N 0.287 114.834 114.554 -0.011 0.000 3.139 147 T HA 0.130 4.480 4.350 0.000 0.000 0.267 147 T C 1.545 176.235 174.700 -0.017 0.000 1.164 147 T CA 0.367 62.458 62.100 -0.015 0.000 1.075 147 T CB -0.495 68.365 68.868 -0.013 0.000 0.904 147 T HN 0.191 nan 8.240 nan 0.000 0.540 148 L N 1.586 122.800 121.223 -0.015 0.000 2.049 148 L HA 0.179 4.519 4.340 0.000 0.000 0.203 148 L C 2.685 179.539 176.870 -0.026 0.000 1.074 148 L CA 1.478 56.310 54.840 -0.014 0.000 0.749 148 L CB -1.216 40.837 42.059 -0.010 0.000 0.907 148 L HN 0.501 nan 8.230 nan 0.000 0.439 149 I N -2.100 118.454 120.570 -0.027 0.000 2.315 149 I HA -0.284 3.886 4.170 0.000 0.000 0.251 149 I C 2.159 178.243 176.117 -0.055 0.000 1.125 149 I CA 1.548 62.824 61.300 -0.039 0.000 1.392 149 I CB -0.573 37.409 38.000 -0.030 0.000 1.065 149 I HN 0.246 nan 8.210 nan 0.000 0.424 150 N N 2.157 120.830 118.700 -0.046 0.000 2.106 150 N HA -0.133 4.607 4.740 0.000 0.000 0.188 150 N C 1.833 177.306 175.510 -0.062 0.000 1.029 150 N CA 1.616 54.636 53.050 -0.051 0.000 0.848 150 N CB -0.282 38.181 38.487 -0.040 0.000 1.007 150 N HN 0.530 nan 8.380 nan 0.000 0.423 151 K N 0.929 121.298 120.400 -0.051 0.000 2.032 151 K HA -0.104 4.216 4.320 0.000 0.000 0.209 151 K C 2.177 178.718 176.600 -0.098 0.000 1.048 151 K CA 1.418 57.675 56.287 -0.050 0.000 0.927 151 K CB -0.406 32.082 32.500 -0.021 0.000 0.712 151 K HN 0.155 nan 8.250 nan 0.000 0.441 152 V N -0.128 119.709 119.914 -0.128 0.000 2.407 152 V HA -0.251 3.869 4.120 0.000 0.000 0.248 152 V C 1.893 177.771 176.094 -0.360 0.000 1.055 152 V CA 1.543 63.680 62.300 -0.271 0.000 1.049 152 V CB -0.449 31.247 31.823 -0.213 0.000 0.662 152 V HN 0.191 nan 8.190 nan 0.000 0.455 153 K N 0.942 121.218 120.400 -0.208 0.000 2.002 153 K HA -0.009 4.311 4.320 0.000 0.000 0.209 153 K C 2.551 179.086 176.600 -0.108 0.000 1.048 153 K CA 1.627 57.819 56.287 -0.157 0.000 0.930 153 K CB -0.692 31.756 32.500 -0.087 0.000 0.714 153 K HN 0.582 nan 8.250 nan 0.000 0.438 154 A N 1.615 124.386 122.820 -0.082 0.000 1.892 154 A HA -0.224 4.096 4.320 0.000 0.000 0.218 154 A C 2.378 179.956 177.584 -0.011 0.000 1.188 154 A CA 2.212 54.231 52.037 -0.029 0.000 0.631 154 A CB -0.859 18.116 19.000 -0.041 0.000 0.822 154 A HN 0.395 nan 8.150 nan 0.000 0.447 155 A N -1.058 121.695 122.820 -0.112 0.000 1.883 155 A HA -0.244 4.076 4.320 0.000 0.000 0.217 155 A C 2.148 179.629 177.584 -0.171 0.000 1.186 155 A CA 1.815 53.777 52.037 -0.124 0.000 0.624 155 A CB -0.616 18.232 19.000 -0.254 0.000 0.822 155 A HN 0.660 nan 8.150 nan 0.000 0.444 156 Q N -2.248 117.305 119.800 -0.413 0.000 2.119 156 Q HA -0.180 4.160 4.340 0.000 0.000 0.201 156 Q C 1.976 177.957 176.000 -0.031 0.000 0.972 156 Q CA 1.737 57.371 55.803 -0.282 0.000 0.847 156 Q CB -0.314 28.181 28.738 -0.405 0.000 0.903 156 Q HN 0.832 nan 8.270 nan 0.000 0.433 157 Y N 0.684 120.930 120.300 -0.089 0.000 2.049 157 Y HA -0.281 4.269 4.550 0.000 0.000 0.277 157 Y C 2.075 177.979 175.900 0.007 0.000 1.143 157 Y CA 1.675 59.755 58.100 -0.033 0.000 1.115 157 Y CB -0.301 38.135 38.460 -0.041 0.000 0.975 157 Y HN -0.147 nan 8.280 nan 0.000 0.487 158 V N 1.082 121.132 119.914 0.226 0.000 2.688 158 V HA -0.309 3.811 4.120 0.000 0.000 0.256 158 V C 2.297 178.435 176.094 0.073 0.000 1.084 158 V CA 1.983 64.378 62.300 0.158 0.000 1.103 158 V CB -1.020 30.901 31.823 0.164 0.000 0.688 158 V HN 0.314 nan 8.190 nan 0.000 0.480 159 R N 2.204 122.761 120.500 0.095 0.000 2.083 159 R HA -0.197 4.143 4.340 0.000 0.000 0.237 159 R C 1.870 178.201 176.300 0.051 0.000 1.137 159 R CA 2.208 58.394 56.100 0.143 0.000 0.951 159 R CB -0.279 30.198 30.300 0.295 0.000 0.851 159 R HN 0.776 nan 8.270 nan 0.000 0.434 160 E N -1.420 118.756 120.200 -0.039 0.000 2.651 160 E HA 0.166 4.516 4.350 0.000 0.000 0.208 160 E C -0.602 175.905 176.600 -0.155 0.000 0.997 160 E CA -0.256 56.098 56.400 -0.077 0.000 1.020 160 E CB 0.338 29.993 29.700 -0.075 0.000 1.052 160 E HN 0.189 nan 8.360 nan 0.000 0.465 161 N N 1.908 120.507 118.700 -0.169 0.000 2.651 161 N HA 0.195 4.935 4.740 0.000 0.000 0.277 161 N C -2.864 172.639 175.510 -0.012 0.000 1.787 161 N CA -1.108 51.843 53.050 -0.165 0.000 0.818 161 N CB 1.412 39.612 38.487 -0.479 0.000 1.316 161 N HN 0.084 nan 8.380 nan 0.000 0.503 162 P HA 0.048 nan 4.420 nan 0.000 0.264 162 P C 1.161 178.489 177.300 0.047 0.000 1.183 162 P CA 1.028 64.149 63.100 0.036 0.000 0.763 162 P CB 0.572 32.287 31.700 0.024 0.000 0.807 163 G N 2.639 111.473 108.800 0.056 0.000 2.353 163 G HA2 -0.374 3.586 3.960 0.000 0.000 0.258 163 G HA3 -0.374 3.586 3.960 0.000 0.000 0.258 163 G C 0.930 175.870 174.900 0.066 0.000 1.013 163 G CA 0.287 45.419 45.100 0.052 0.000 0.622 163 G HN 0.599 nan 8.290 nan 0.000 0.535 164 E N 0.226 120.483 120.200 0.095 0.000 2.533 164 E HA 0.138 4.488 4.350 0.000 0.000 0.201 164 E C 1.119 177.794 176.600 0.125 0.000 1.097 164 E CA 0.390 56.867 56.400 0.128 0.000 0.887 164 E CB 0.045 29.869 29.700 0.206 0.000 0.855 164 E HN 0.415 nan 8.360 nan 0.000 0.540 165 V N 1.493 121.464 119.914 0.096 0.000 2.670 165 V HA -0.033 4.087 4.120 0.000 0.000 0.344 165 V C 0.500 176.610 176.094 0.026 0.000 1.648 165 V CA -0.102 62.232 62.300 0.057 0.000 1.673 165 V CB -1.725 30.132 31.823 0.056 0.000 1.382 165 V HN 0.480 nan 8.190 nan 0.000 0.503 166 C N 0.000 119.312 119.300 0.021 0.000 2.653 166 C HA 0.000 4.460 4.460 0.000 0.000 0.325 166 C CA 0.000 59.024 59.018 0.009 0.000 1.963 166 C CB 0.000 27.738 27.740 -0.003 0.000 2.134 166 C HN 0.000 nan 8.230 nan 0.000 0.568