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 1kmq_1_A DATA FIRST_RESID 4 DATA SEQUENCE IRKKLVIVGD GACGKTCLLI VNSKDQFPEV YVPTVFENYV ADIEVDGKQV DATA SEQUENCE ELALWDTAGL EDYDRLRPLS YPDTDVILMC FSIDSPDSLE NIPEKWTPEV DATA SEQUENCE KHFCPNVPII LVGNKKDLRN DEHTRRELAK MKQEPVKPEE GRDMANRIGA DATA SEQUENCE FGYMECSAKT KDGVREVFEM ATRAALQ 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 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.132 176.117 0.025 0.000 1.063 4 I CA 0.000 61.312 61.300 0.019 0.000 1.566 4 I CB 0.000 38.010 38.000 0.017 0.000 1.214 5 R N 5.176 125.693 120.500 0.029 0.000 2.514 5 R HA 0.722 5.387 4.340 0.542 0.000 0.301 5 R C -0.959 175.365 176.300 0.040 0.000 0.962 5 R CA -1.029 55.095 56.100 0.040 0.000 0.882 5 R CB 2.050 32.378 30.300 0.046 0.000 1.143 5 R HN 0.279 nan 8.270 nan 0.000 0.452 6 K N 1.895 122.326 120.400 0.051 0.000 2.477 6 K HA 0.326 4.971 4.320 0.542 0.000 0.255 6 K C -1.128 175.516 176.600 0.073 0.000 0.952 6 K CA -0.886 55.427 56.287 0.043 0.000 0.826 6 K CB 2.660 35.177 32.500 0.028 0.000 1.331 6 K HN 0.393 nan 8.250 nan 0.000 0.437 7 K N 2.410 122.836 120.400 0.042 0.000 2.274 7 K HA 0.440 5.085 4.320 0.542 0.000 0.262 7 K C -1.081 175.530 176.600 0.020 0.000 0.961 7 K CA -0.606 55.707 56.287 0.044 0.000 0.833 7 K CB 1.087 33.523 32.500 -0.106 0.000 1.102 7 K HN 0.572 nan 8.250 nan 0.000 0.436 8 L N 4.926 126.216 121.223 0.113 0.000 2.329 8 L HA 0.562 5.228 4.340 0.542 0.000 0.279 8 L C -1.476 175.485 176.870 0.152 0.000 1.014 8 L CA -0.845 54.065 54.840 0.117 0.000 0.814 8 L CB 1.741 43.907 42.059 0.179 0.000 1.257 8 L HN 0.447 nan 8.230 nan 0.000 0.424 9 V N 6.148 126.124 119.914 0.103 0.000 2.540 9 V HA 0.451 4.896 4.120 0.542 0.000 0.302 9 V C -0.335 175.836 176.094 0.128 0.000 1.035 9 V CA -0.511 61.870 62.300 0.136 0.000 0.873 9 V CB 1.913 33.795 31.823 0.098 0.000 0.992 9 V HN 0.660 nan 8.190 nan 0.000 0.428 10 I N 6.156 126.802 120.570 0.127 0.000 2.404 10 I HA 0.776 5.271 4.170 0.542 0.000 0.293 10 I C -0.622 175.501 176.117 0.011 0.000 0.992 10 I CA -0.469 60.868 61.300 0.061 0.000 1.149 10 I CB 1.495 39.535 38.000 0.066 0.000 1.315 10 I HN 0.597 nan 8.210 nan 0.000 0.446 11 V N 4.061 123.928 119.914 -0.078 0.000 3.078 11 V HA 1.114 5.560 4.120 0.542 0.000 0.311 11 V C -0.407 175.310 176.094 -0.629 0.000 1.138 11 V CA 0.064 62.204 62.300 -0.266 0.000 1.007 11 V CB 1.270 33.056 31.823 -0.063 0.000 1.045 11 V HN 1.117 nan 8.190 nan 0.000 0.432 12 G N 0.944 108.947 108.800 -1.328 0.000 2.353 12 G HA2 0.318 4.604 3.960 0.542 0.000 0.308 12 G HA3 0.318 4.604 3.960 0.542 0.000 0.308 12 G C -1.654 172.784 174.900 -0.771 0.000 1.418 12 G CA -0.565 43.672 45.100 -1.438 0.000 0.966 12 G HN 0.974 nan 8.290 nan 0.000 0.638 13 D N 0.004 120.310 120.400 -0.157 0.000 2.443 13 D HA 0.426 5.391 4.640 0.542 0.000 0.234 13 D C 1.380 177.763 176.300 0.138 0.000 1.172 13 D CA 1.339 55.501 54.000 0.270 0.000 0.878 13 D CB 0.574 41.550 40.800 0.293 0.000 1.204 13 D HN 0.823 nan 8.370 nan 0.000 0.453 14 G N 0.173 109.100 108.800 0.211 0.000 2.391 14 G HA2 0.316 4.601 3.960 0.542 0.000 0.234 14 G HA3 0.316 4.601 3.960 0.542 0.000 0.234 14 G C 0.796 175.746 174.900 0.083 0.000 1.284 14 G CA 0.196 45.401 45.100 0.175 0.000 0.873 14 G HN 0.944 nan 8.290 nan 0.000 0.549 15 A N 0.001 122.825 122.820 0.007 0.000 2.861 15 A HA -0.289 4.356 4.320 0.542 0.000 0.261 15 A C 1.931 179.416 177.584 -0.165 0.000 1.351 15 A CA 1.938 53.812 52.037 -0.271 0.000 0.904 15 A CB -2.224 16.543 19.000 -0.389 0.000 1.076 15 A HN 2.391 nan 8.150 nan 0.000 0.729 16 C N -2.056 117.201 119.300 -0.071 0.000 2.576 16 C HA 0.544 5.329 4.460 0.542 0.000 0.267 16 C C 2.012 176.951 174.990 -0.085 0.000 1.364 16 C CA 0.672 59.654 59.018 -0.059 0.000 1.723 16 C CB -1.061 26.664 27.740 -0.026 0.000 1.778 16 C HN 2.600 nan 8.230 nan 0.000 0.572 17 G N 0.804 109.549 108.800 -0.091 0.000 2.143 17 G HA2 -0.198 4.088 3.960 0.542 0.000 0.175 17 G HA3 -0.198 4.088 3.960 0.542 0.000 0.175 17 G C 0.753 175.622 174.900 -0.052 0.000 1.004 17 G CA 0.294 45.351 45.100 -0.071 0.000 0.671 17 G HN 0.556 nan 8.290 nan 0.000 0.512 18 K N -0.211 120.161 120.400 -0.048 0.000 2.009 18 K HA -0.077 4.568 4.320 0.542 0.000 0.210 18 K C 2.562 179.161 176.600 -0.002 0.000 1.049 18 K CA 1.949 58.221 56.287 -0.026 0.000 0.929 18 K CB -0.378 32.109 32.500 -0.022 0.000 0.714 18 K HN 0.302 nan 8.250 nan 0.000 0.440 19 T N 1.043 115.600 114.554 0.004 0.000 2.746 19 T HA -0.168 4.507 4.350 0.542 0.000 0.267 19 T C 2.179 176.820 174.700 -0.098 0.000 1.039 19 T CA 1.273 63.366 62.100 -0.012 0.000 1.142 19 T CB -0.443 68.448 68.868 0.038 0.000 0.866 19 T HN 0.304 nan 8.240 nan 0.000 0.444 20 C N 0.954 120.191 119.300 -0.104 0.000 2.413 20 C HA 0.010 4.795 4.460 0.542 0.000 0.277 20 C C 2.628 177.602 174.990 -0.026 0.000 1.265 20 C CA 0.306 59.238 59.018 -0.143 0.000 1.752 20 C CB -1.328 26.294 27.740 -0.198 0.000 1.998 20 C HN 0.500 nan 8.230 nan 0.000 0.489 21 L N 0.498 121.729 121.223 0.013 0.000 2.056 21 L HA -0.051 4.614 4.340 0.542 0.000 0.207 21 L C 2.262 179.184 176.870 0.087 0.000 1.078 21 L CA 1.844 56.736 54.840 0.086 0.000 0.749 21 L CB -0.661 41.446 42.059 0.081 0.000 0.901 21 L HN 0.299 nan 8.230 nan 0.000 0.433 22 L N -1.076 120.142 121.223 -0.009 0.000 2.093 22 L HA -0.195 4.470 4.340 0.542 0.000 0.208 22 L C 2.526 179.158 176.870 -0.397 0.000 1.085 22 L CA 1.326 56.068 54.840 -0.163 0.000 0.755 22 L CB -0.463 41.448 42.059 -0.246 0.000 0.904 22 L HN 0.282 nan 8.230 nan 0.000 0.435 23 I N -0.893 119.437 120.570 -0.401 0.000 2.252 23 I HA -0.224 4.271 4.170 0.542 0.000 0.245 23 I C 2.441 178.446 176.117 -0.187 0.000 1.102 23 I CA 0.823 61.901 61.300 -0.370 0.000 1.385 23 I CB -0.123 37.703 38.000 -0.290 0.000 1.064 23 I HN -0.006 nan 8.210 nan 0.000 0.414 24 V N 1.059 120.921 119.914 -0.086 0.000 2.343 24 V HA -0.294 4.151 4.120 0.542 0.000 0.247 24 V C 2.168 178.213 176.094 -0.082 0.000 1.051 24 V CA 2.340 64.634 62.300 -0.010 0.000 1.036 24 V CB -0.889 30.987 31.823 0.087 0.000 0.654 24 V HN 0.484 nan 8.190 nan 0.000 0.451 25 N N 0.238 118.841 118.700 -0.163 0.000 2.188 25 N HA -0.098 4.967 4.740 0.542 0.000 0.184 25 N C 1.610 176.949 175.510 -0.285 0.000 1.018 25 N CA 1.693 54.568 53.050 -0.292 0.000 0.858 25 N CB -0.107 37.937 38.487 -0.738 0.000 0.989 25 N HN 0.529 nan 8.380 nan 0.000 0.426 26 S N -2.002 113.535 115.700 -0.272 0.000 2.559 26 S HA 0.364 5.159 4.470 0.542 0.000 0.226 26 S C 1.430 175.962 174.600 -0.115 0.000 1.000 26 S CA 0.496 58.577 58.200 -0.199 0.000 0.948 26 S CB 0.081 63.161 63.200 -0.200 0.000 0.870 26 S HN 0.406 nan 8.310 nan 0.000 0.497 27 K N -0.844 119.493 120.400 -0.105 0.000 2.585 27 K HA 0.573 5.218 4.320 0.542 0.000 0.210 27 K C 0.676 177.254 176.600 -0.038 0.000 1.294 27 K CA 1.529 57.783 56.287 -0.054 0.000 1.025 27 K CB -1.357 31.120 32.500 -0.038 0.000 1.076 27 K HN 1.109 nan 8.250 nan 0.000 0.613 28 D N -2.466 117.908 120.400 -0.043 0.000 2.758 28 D HA -0.088 4.877 4.640 0.542 0.000 0.191 28 D C 0.806 177.114 176.300 0.013 0.000 1.036 28 D CA 2.702 56.691 54.000 -0.017 0.000 1.030 28 D CB -2.219 38.571 40.800 -0.016 0.000 1.109 28 D HN 1.679 nan 8.370 nan 0.000 0.430 29 Q N -1.435 118.374 119.800 0.015 0.000 2.222 29 Q HA 0.744 5.409 4.340 0.542 0.000 0.252 29 Q C -0.280 175.777 176.000 0.096 0.000 0.926 29 Q CA -0.127 55.705 55.803 0.048 0.000 0.899 29 Q CB 1.140 29.892 28.738 0.023 0.000 1.250 29 Q HN 1.387 nan 8.270 nan 0.000 0.441 30 F N 3.116 123.049 119.950 -0.029 0.000 2.332 30 F HA 0.516 5.372 4.527 0.548 0.000 0.368 30 F C -2.068 173.724 175.800 -0.013 0.000 1.110 30 F CA -2.730 55.254 58.000 -0.026 0.000 1.087 30 F CB 1.599 40.586 39.000 -0.023 0.000 1.235 30 F HN 0.463 nan 8.300 nan 0.000 0.470 31 P HA 0.100 nan 4.420 nan 0.000 0.261 31 P C 0.584 177.767 177.300 -0.196 0.000 1.173 31 P CA 0.823 63.791 63.100 -0.221 0.000 0.760 31 P CB 0.597 32.146 31.700 -0.253 0.000 0.783 32 E N 2.427 122.591 120.200 -0.061 0.000 2.051 32 E HA 0.112 4.787 4.350 0.542 0.000 0.189 32 E C 1.098 177.695 176.600 -0.005 0.000 0.979 32 E CA 1.381 57.778 56.400 -0.005 0.000 0.803 32 E CB -0.851 28.856 29.700 0.013 0.000 0.761 32 E HN 0.581 nan 8.360 nan 0.000 0.451 33 V N 0.551 120.457 119.914 -0.013 0.000 2.370 33 V HA 0.582 5.027 4.120 0.542 0.000 0.279 33 V C -0.130 175.988 176.094 0.040 0.000 1.029 33 V CA -1.099 61.208 62.300 0.010 0.000 0.870 33 V CB 0.609 32.427 31.823 -0.008 0.000 0.984 33 V HN 0.436 nan 8.190 nan 0.000 0.451 34 Y N 6.028 126.298 120.300 -0.050 0.000 2.650 34 Y HA 0.482 5.363 4.550 0.553 0.000 0.342 34 Y C -0.139 175.748 175.900 -0.022 0.000 1.110 34 Y CA -0.461 57.613 58.100 -0.043 0.000 1.438 34 Y CB 0.855 39.301 38.460 -0.023 0.000 1.181 34 Y HN 0.392 nan 8.280 nan 0.000 0.526 35 V N 9.894 129.664 119.914 -0.240 0.000 2.349 35 V HA 0.307 4.752 4.120 0.542 0.000 0.284 35 V C -2.122 173.759 176.094 -0.355 0.000 1.014 35 V CA -1.999 60.097 62.300 -0.339 0.000 0.826 35 V CB 1.250 32.991 31.823 -0.136 0.000 1.009 35 V HN 0.707 nan 8.190 nan 0.000 0.431 36 P HA 0.121 nan 4.420 nan 0.000 0.264 36 P C 0.173 177.468 177.300 -0.007 0.000 1.193 36 P CA 0.295 63.310 63.100 -0.142 0.000 0.763 36 P CB 0.238 31.888 31.700 -0.084 0.000 0.810 37 T N 2.118 116.718 114.554 0.076 0.000 2.901 37 T HA 0.131 4.807 4.350 0.542 0.000 0.301 37 T C 1.478 176.160 174.700 -0.030 0.000 1.012 37 T CA -0.408 61.703 62.100 0.019 0.000 1.135 37 T CB 0.742 69.654 68.868 0.073 0.000 0.936 37 T HN 0.017 nan 8.240 nan 0.000 0.539 38 V N 2.246 122.023 119.914 -0.228 0.000 2.543 38 V HA 0.377 4.822 4.120 0.542 0.000 0.232 38 V C 0.077 176.080 176.094 -0.151 0.000 1.087 38 V CA 0.762 62.780 62.300 -0.470 0.000 1.113 38 V CB -0.291 31.154 31.823 -0.629 0.000 0.779 38 V HN 0.932 nan 8.190 nan 0.000 0.495 39 F N -0.841 119.000 119.950 -0.181 0.000 2.668 39 F HA 0.892 5.737 4.527 0.530 0.000 0.309 39 F C -1.067 174.645 175.800 -0.146 0.000 1.117 39 F CA -0.933 56.995 58.000 -0.120 0.000 0.951 39 F CB 1.923 40.859 39.000 -0.106 0.000 1.323 39 F HN 0.041 nan 8.300 nan 0.000 0.451 40 E N 0.890 121.155 120.200 0.109 0.000 2.407 40 E HA 0.513 5.188 4.350 0.542 0.000 0.279 40 E C -2.262 174.221 176.600 -0.196 0.000 1.012 40 E CA -0.801 55.518 56.400 -0.135 0.000 0.800 40 E CB 2.196 31.754 29.700 -0.235 0.000 1.276 40 E HN 0.757 nan 8.360 nan 0.000 0.452 41 N N 0.986 119.413 118.700 -0.455 0.000 2.249 41 N HA 0.589 5.654 4.740 0.542 0.000 0.296 41 N C -1.510 173.622 175.510 -0.629 0.000 1.051 41 N CA -0.425 52.331 53.050 -0.490 0.000 0.815 41 N CB 1.241 39.390 38.487 -0.563 0.000 1.487 41 N HN 0.309 nan 8.380 nan 0.000 0.475 42 Y N -0.438 119.784 120.300 -0.130 0.000 2.665 42 Y HA 0.769 5.644 4.550 0.541 0.000 0.336 42 Y C -0.552 175.304 175.900 -0.073 0.000 1.085 42 Y CA -1.051 56.995 58.100 -0.090 0.000 1.096 42 Y CB 1.428 39.846 38.460 -0.070 0.000 1.301 42 Y HN 0.079 nan 8.280 nan 0.000 0.493 43 V N 0.843 120.825 119.914 0.113 0.000 2.760 43 V HA 0.868 5.314 4.120 0.542 0.000 0.309 43 V C -1.029 175.071 176.094 0.009 0.000 1.077 43 V CA -0.853 61.477 62.300 0.049 0.000 0.910 43 V CB 1.674 33.508 31.823 0.019 0.000 1.008 43 V HN 0.857 nan 8.190 nan 0.000 0.424 44 A N 2.672 125.484 122.820 -0.013 0.000 2.393 44 A HA 0.777 5.423 4.320 0.542 0.000 0.306 44 A C -1.149 176.417 177.584 -0.029 0.000 1.050 44 A CA -0.653 51.345 52.037 -0.065 0.000 0.724 44 A CB 1.175 20.071 19.000 -0.173 0.000 1.248 44 A HN 0.737 nan 8.150 nan 0.000 0.424 45 D N 1.817 122.199 120.400 -0.030 0.000 2.232 45 D HA 0.495 5.460 4.640 0.542 0.000 0.242 45 D C -0.752 175.540 176.300 -0.012 0.000 1.093 45 D CA 0.391 54.384 54.000 -0.011 0.000 0.845 45 D CB 2.130 42.925 40.800 -0.008 0.000 1.124 45 D HN 0.557 nan 8.370 nan 0.000 0.467 46 I N 0.406 120.979 120.570 0.006 0.000 2.969 46 I HA 0.324 4.819 4.170 0.542 0.000 0.307 46 I C -1.326 174.803 176.117 0.021 0.000 1.149 46 I CA -0.750 60.559 61.300 0.015 0.000 1.008 46 I CB 2.766 40.788 38.000 0.036 0.000 1.232 46 I HN 0.163 nan 8.210 nan 0.000 0.435 47 E N 5.755 125.968 120.200 0.022 0.000 2.224 47 E HA 0.590 5.265 4.350 0.542 0.000 0.265 47 E C -1.849 174.767 176.600 0.027 0.000 0.878 47 E CA -0.707 55.706 56.400 0.021 0.000 0.759 47 E CB 2.211 31.920 29.700 0.016 0.000 1.164 47 E HN 0.487 nan 8.360 nan 0.000 0.414 48 V N 1.028 120.959 119.914 0.028 0.000 2.686 48 V HA 0.441 4.886 4.120 0.542 0.000 0.306 48 V C -0.682 175.429 176.094 0.028 0.000 1.065 48 V CA -0.864 61.455 62.300 0.031 0.000 0.894 48 V CB 1.797 33.643 31.823 0.037 0.000 1.004 48 V HN 0.800 nan 8.190 nan 0.000 0.424 49 D N 3.251 123.668 120.400 0.028 0.000 2.708 49 D HA -0.170 4.795 4.640 0.542 0.000 0.236 49 D C 1.334 177.646 176.300 0.022 0.000 1.146 49 D CA 1.959 55.975 54.000 0.026 0.000 0.662 49 D CB -1.310 39.508 40.800 0.030 0.000 1.059 49 D HN 2.150 nan 8.370 nan 0.000 0.428 50 G N -0.335 108.477 108.800 0.019 0.000 2.233 50 G HA2 -0.389 3.896 3.960 0.542 0.000 0.270 50 G HA3 -0.389 3.896 3.960 0.542 0.000 0.270 50 G C 0.195 175.105 174.900 0.016 0.000 1.011 50 G CA 0.999 46.109 45.100 0.016 0.000 0.762 50 G HN 0.516 nan 8.290 nan 0.000 0.511 51 K N 0.062 120.473 120.400 0.018 0.000 2.206 51 K HA 0.407 5.052 4.320 0.542 0.000 0.264 51 K C 0.259 176.870 176.600 0.018 0.000 0.967 51 K CA -0.591 55.707 56.287 0.018 0.000 0.844 51 K CB 1.521 34.033 32.500 0.019 0.000 1.099 51 K HN 0.297 nan 8.250 nan 0.000 0.441 52 Q N 3.414 123.223 119.800 0.016 0.000 2.314 52 Q HA 0.243 4.908 4.340 0.542 0.000 0.257 52 Q C -1.246 174.764 176.000 0.018 0.000 0.975 52 Q CA -0.408 55.404 55.803 0.015 0.000 0.933 52 Q CB 0.765 29.511 28.738 0.013 0.000 1.195 52 Q HN 0.333 nan 8.270 nan 0.000 0.426 53 V N 4.109 124.035 119.914 0.020 0.000 2.588 53 V HA 0.294 4.739 4.120 0.542 0.000 0.304 53 V C -0.694 175.416 176.094 0.027 0.000 1.042 53 V CA -0.812 61.503 62.300 0.025 0.000 0.877 53 V CB 1.831 33.672 31.823 0.030 0.000 0.996 53 V HN 0.828 nan 8.190 nan 0.000 0.425 54 E N 4.251 124.469 120.200 0.031 0.000 2.055 54 E HA 0.396 5.071 4.350 0.542 0.000 0.274 54 E C -1.153 175.479 176.600 0.054 0.000 0.949 54 E CA -0.414 56.007 56.400 0.035 0.000 0.775 54 E CB 1.004 30.723 29.700 0.032 0.000 1.097 54 E HN 0.583 nan 8.360 nan 0.000 0.404 55 L N 4.112 125.370 121.223 0.059 0.000 2.261 55 L HA 0.398 5.063 4.340 0.542 0.000 0.289 55 L C -0.136 176.805 176.870 0.119 0.000 1.059 55 L CA -0.473 54.422 54.840 0.092 0.000 0.816 55 L CB 0.974 43.091 42.059 0.097 0.000 1.191 55 L HN 0.618 nan 8.230 nan 0.000 0.431 56 A N 6.763 129.687 122.820 0.172 0.000 2.404 56 A HA 0.449 5.094 4.320 0.542 0.000 0.273 56 A C -0.326 177.467 177.584 0.349 0.000 1.144 56 A CA -0.272 51.909 52.037 0.241 0.000 0.806 56 A CB 0.010 19.234 19.000 0.373 0.000 1.080 56 A HN 0.730 nan 8.150 nan 0.000 0.509 57 L N 2.957 124.342 121.223 0.270 0.000 2.276 57 L HA 0.316 4.981 4.340 0.542 0.000 0.286 57 L C -1.185 175.877 176.870 0.320 0.000 1.024 57 L CA -0.322 54.710 54.840 0.321 0.000 0.826 57 L CB 0.791 43.001 42.059 0.252 0.000 1.211 57 L HN 0.752 nan 8.230 nan 0.000 0.422 58 W N 2.554 123.921 121.300 0.112 0.000 2.291 58 W HA 0.294 5.276 4.660 0.536 0.000 0.312 58 W C 0.220 176.794 176.519 0.093 0.000 1.061 58 W CA -0.479 56.913 57.345 0.079 0.000 1.296 58 W CB 0.811 30.285 29.460 0.023 0.000 1.223 58 W HN 0.316 nan 8.180 nan 0.000 0.421 59 D N 2.016 122.580 120.400 0.272 0.000 2.210 59 D HA 0.421 5.386 4.640 0.542 0.000 0.249 59 D C 0.101 176.511 176.300 0.183 0.000 1.078 59 D CA 0.188 54.321 54.000 0.223 0.000 0.875 59 D CB 1.273 42.229 40.800 0.259 0.000 1.175 59 D HN 0.308 nan 8.370 nan 0.000 0.440 60 T N -0.527 114.108 114.554 0.136 0.000 2.907 60 T HA 0.782 5.457 4.350 0.542 0.000 0.290 60 T C -0.413 174.360 174.700 0.123 0.000 1.066 60 T CA -1.023 61.146 62.100 0.115 0.000 1.012 60 T CB 1.339 70.241 68.868 0.058 0.000 1.184 60 T HN 0.333 nan 8.240 nan 0.000 0.522 61 A N 0.240 123.158 122.820 0.164 0.000 2.366 61 A HA 0.644 5.289 4.320 0.542 0.000 0.272 61 A C 1.400 179.143 177.584 0.265 0.000 1.135 61 A CA -0.175 52.004 52.037 0.236 0.000 0.804 61 A CB -0.017 19.202 19.000 0.365 0.000 1.064 61 A HN 1.235 nan 8.150 nan 0.000 0.499 62 G N 1.828 110.775 108.800 0.245 0.000 2.551 62 G HA2 0.175 4.460 3.960 0.542 0.000 0.216 62 G HA3 0.175 4.460 3.960 0.542 0.000 0.216 62 G C 0.602 175.701 174.900 0.332 0.000 1.137 62 G CA -0.118 45.163 45.100 0.303 0.000 0.798 62 G HN 0.604 nan 8.290 nan 0.000 0.536 63 L N 1.074 122.456 121.223 0.266 0.000 2.453 63 L HA 0.115 4.781 4.340 0.542 0.000 0.272 63 L C 1.440 178.363 176.870 0.088 0.000 1.182 63 L CA -0.242 54.688 54.840 0.150 0.000 0.858 63 L CB 1.023 43.120 42.059 0.064 0.000 1.120 63 L HN 0.266 nan 8.230 nan 0.000 0.474 64 E N 1.247 121.471 120.200 0.040 0.000 2.209 64 E HA -0.226 4.450 4.350 0.542 0.000 0.196 64 E C 1.038 177.592 176.600 -0.077 0.000 0.993 64 E CA 1.370 57.775 56.400 0.007 0.000 0.819 64 E CB 0.136 29.832 29.700 -0.008 0.000 0.745 64 E HN 0.719 nan 8.360 nan 0.000 0.477 65 D N -0.089 120.168 120.400 -0.239 0.000 2.190 65 D HA -0.195 4.770 4.640 0.542 0.000 0.200 65 D C 0.699 176.767 176.300 -0.386 0.000 0.992 65 D CA 1.233 54.970 54.000 -0.439 0.000 0.854 65 D CB -0.181 40.109 40.800 -0.849 0.000 0.936 65 D HN 0.358 nan 8.370 nan 0.000 0.462 66 Y N 0.346 120.689 120.300 0.072 0.000 2.607 66 Y HA 0.206 4.759 4.550 0.005 0.000 0.266 66 Y C 1.131 177.080 175.900 0.081 0.000 1.178 66 Y CA -0.799 57.347 58.100 0.077 0.000 1.226 66 Y CB 0.023 38.536 38.460 0.088 0.000 1.144 66 Y HN -0.179 nan 8.280 nan 0.000 0.528 67 D N 0.606 121.103 120.400 0.163 0.000 2.149 67 D HA -0.145 4.821 4.640 0.542 0.000 0.198 67 D C 1.806 178.174 176.300 0.114 0.000 0.990 67 D CA 1.282 55.361 54.000 0.132 0.000 0.839 67 D CB 0.073 40.918 40.800 0.075 0.000 0.948 67 D HN 0.355 nan 8.370 nan 0.000 0.460 68 R N -0.247 120.319 120.500 0.109 0.000 2.236 68 R HA 0.026 4.691 4.340 0.542 0.000 0.208 68 R C 2.060 178.401 176.300 0.068 0.000 1.036 68 R CA 0.089 56.241 56.100 0.087 0.000 1.001 68 R CB -0.030 30.319 30.300 0.082 0.000 0.896 68 R HN 0.136 nan 8.270 nan 0.000 0.464 69 L N 0.745 122.025 121.223 0.095 0.000 2.179 69 L HA 0.006 4.671 4.340 0.542 0.000 0.208 69 L C 2.291 179.153 176.870 -0.014 0.000 1.096 69 L CA 1.478 56.353 54.840 0.058 0.000 0.779 69 L CB -0.261 41.869 42.059 0.118 0.000 0.922 69 L HN -0.075 nan 8.230 nan 0.000 0.443 70 R N 0.014 120.515 120.500 0.002 0.000 2.081 70 R HA -0.098 4.567 4.340 0.542 0.000 0.235 70 R C -0.582 175.503 176.300 -0.358 0.000 1.131 70 R CA 1.782 57.826 56.100 -0.094 0.000 0.960 70 R CB -1.333 28.990 30.300 0.038 0.000 0.856 70 R HN 0.325 nan 8.270 nan 0.000 0.436 71 P HA -0.118 nan 4.420 nan 0.000 0.223 71 P C 0.685 177.744 177.300 -0.401 0.000 1.144 71 P CA 1.073 63.820 63.100 -0.589 0.000 0.783 71 P CB -0.040 31.173 31.700 -0.811 0.000 0.771 72 L N -1.563 119.509 121.223 -0.252 0.000 2.456 72 L HA -0.085 4.580 4.340 0.542 0.000 0.224 72 L C 1.833 178.601 176.870 -0.169 0.000 1.148 72 L CA 1.052 55.793 54.840 -0.165 0.000 0.825 72 L CB -0.712 41.266 42.059 -0.135 0.000 0.937 72 L HN -0.017 nan 8.230 nan 0.000 0.450 73 S N -1.698 113.841 115.700 -0.268 0.000 2.528 73 S HA 0.005 4.801 4.470 0.542 0.000 0.219 73 S C 1.502 175.869 174.600 -0.387 0.000 0.985 73 S CA 0.079 58.148 58.200 -0.218 0.000 0.914 73 S CB -0.056 63.080 63.200 -0.107 0.000 0.776 73 S HN 0.345 nan 8.310 nan 0.000 0.526 74 Y N 1.559 121.724 120.300 -0.226 0.000 2.395 74 Y HA 0.165 5.045 4.550 0.552 0.000 0.293 74 Y C -1.823 173.948 175.900 -0.215 0.000 1.123 74 Y CA -1.393 56.585 58.100 -0.203 0.000 1.227 74 Y CB -1.971 36.416 38.460 -0.121 0.000 1.012 74 Y HN 0.146 nan 8.280 nan 0.000 0.552 75 P HA -0.040 nan 4.420 nan 0.000 0.262 75 P C -0.084 177.116 177.300 -0.167 0.000 1.182 75 P CA 0.963 64.012 63.100 -0.085 0.000 0.761 75 P CB 0.236 31.890 31.700 -0.076 0.000 0.795 76 D N -0.364 119.977 120.400 -0.099 0.000 2.837 76 D HA -0.129 4.836 4.640 0.542 0.000 0.230 76 D C -0.442 175.775 176.300 -0.138 0.000 1.152 76 D CA 1.056 54.995 54.000 -0.101 0.000 0.736 76 D CB -1.824 38.921 40.800 -0.092 0.000 1.084 76 D HN 0.332 nan 8.370 nan 0.000 0.429 77 T N 0.574 115.049 114.554 -0.132 0.000 2.919 77 T HA 0.095 4.770 4.350 0.542 0.000 0.302 77 T C 1.289 175.945 174.700 -0.073 0.000 1.031 77 T CA -0.231 61.792 62.100 -0.128 0.000 1.127 77 T CB 1.282 70.109 68.868 -0.069 0.000 0.952 77 T HN -0.009 nan 8.240 nan 0.000 0.540 78 D N 0.833 121.195 120.400 -0.064 0.000 2.324 78 D HA 0.172 5.137 4.640 0.542 0.000 0.212 78 D C 0.406 176.672 176.300 -0.055 0.000 0.984 78 D CA 0.527 54.498 54.000 -0.048 0.000 0.885 78 D CB 0.678 41.456 40.800 -0.035 0.000 0.996 78 D HN 0.267 nan 8.370 nan 0.000 0.505 79 V N 0.950 120.837 119.914 -0.044 0.000 3.077 79 V HA 0.314 4.759 4.120 0.542 0.000 0.299 79 V C -1.890 174.197 176.094 -0.013 0.000 1.276 79 V CA -0.804 61.462 62.300 -0.056 0.000 0.993 79 V CB 2.781 34.548 31.823 -0.092 0.000 1.076 79 V HN -0.148 nan 8.190 nan 0.000 0.434 80 I N 6.172 126.740 120.570 -0.003 0.000 2.404 80 I HA 0.439 4.935 4.170 0.542 0.000 0.293 80 I C -0.616 175.506 176.117 0.008 0.000 0.992 80 I CA -0.603 60.719 61.300 0.036 0.000 1.149 80 I CB 1.869 39.911 38.000 0.070 0.000 1.315 80 I HN 0.458 nan 8.210 nan 0.000 0.446 81 L N 6.763 127.985 121.223 -0.001 0.000 2.255 81 L HA 0.467 5.132 4.340 0.542 0.000 0.289 81 L C -0.098 176.757 176.870 -0.026 0.000 1.046 81 L CA -0.140 54.672 54.840 -0.047 0.000 0.816 81 L CB 1.250 43.243 42.059 -0.111 0.000 1.197 81 L HN 0.524 nan 8.230 nan 0.000 0.427 82 M N 4.194 123.792 119.600 -0.002 0.000 2.066 82 M HA 0.413 5.219 4.480 0.542 0.000 0.340 82 M C -1.245 175.057 176.300 0.002 0.000 1.053 82 M CA -0.168 55.135 55.300 0.006 0.000 0.983 82 M CB 0.965 33.626 32.600 0.101 0.000 1.520 82 M HN 0.626 nan 8.290 nan 0.000 0.428 83 C N 5.113 124.354 119.300 -0.098 0.000 2.454 83 C HA 0.849 5.634 4.460 0.542 0.000 0.336 83 C C -0.430 174.568 174.990 0.015 0.000 1.189 83 C CA -0.605 58.355 59.018 -0.096 0.000 1.877 83 C CB 1.257 28.894 27.740 -0.173 0.000 2.348 83 C HN 0.898 nan 8.230 nan 0.000 0.508 84 F N -0.294 119.633 119.950 -0.038 0.000 2.675 84 F HA 0.807 5.658 4.527 0.540 0.000 0.324 84 F C -0.420 175.384 175.800 0.006 0.000 1.106 84 F CA -0.843 57.157 58.000 0.001 0.000 0.970 84 F CB 1.063 40.099 39.000 0.060 0.000 1.385 84 F HN 0.423 nan 8.300 nan 0.000 0.489 85 S N 0.693 116.453 115.700 0.100 0.000 2.454 85 S HA 0.502 5.297 4.470 0.542 0.000 0.306 85 S C 0.636 175.334 174.600 0.163 0.000 1.100 85 S CA -0.735 57.458 58.200 -0.012 0.000 1.087 85 S CB 0.790 64.007 63.200 0.028 0.000 1.019 85 S HN 0.724 nan 8.310 nan 0.000 0.480 86 I N 2.767 123.367 120.570 0.051 0.000 2.567 86 I HA -0.107 4.388 4.170 0.542 0.000 0.257 86 I C 1.907 178.107 176.117 0.138 0.000 1.184 86 I CA 1.086 62.490 61.300 0.173 0.000 1.451 86 I CB -0.106 37.947 38.000 0.089 0.000 1.089 86 I HN 0.743 nan 8.210 nan 0.000 0.441 87 D N -0.353 120.102 120.400 0.091 0.000 2.363 87 D HA -0.080 4.885 4.640 0.542 0.000 0.226 87 D C 0.683 177.033 176.300 0.084 0.000 1.020 87 D CA 0.351 54.397 54.000 0.076 0.000 0.892 87 D CB 0.145 40.979 40.800 0.057 0.000 0.900 87 D HN 0.112 nan 8.370 nan 0.000 0.531 88 S N 0.228 116.001 115.700 0.121 0.000 2.383 88 S HA 0.388 5.183 4.470 0.542 0.000 0.196 88 S C -2.215 172.463 174.600 0.129 0.000 1.364 88 S CA -1.171 57.097 58.200 0.113 0.000 1.212 88 S CB 1.487 64.754 63.200 0.111 0.000 1.171 88 S HN -0.250 nan 8.310 nan 0.000 0.456 89 P HA -0.119 nan 4.420 nan 0.000 0.216 89 P C 0.961 178.284 177.300 0.039 0.000 1.150 89 P CA 1.111 64.241 63.100 0.049 0.000 0.843 89 P CB 0.155 31.872 31.700 0.028 0.000 0.787 90 D N -0.856 119.578 120.400 0.056 0.000 2.219 90 D HA -0.125 4.841 4.640 0.542 0.000 0.205 90 D C 1.930 178.286 176.300 0.095 0.000 0.970 90 D CA 1.434 55.469 54.000 0.059 0.000 0.851 90 D CB -0.354 40.482 40.800 0.061 0.000 0.943 90 D HN 0.106 nan 8.370 nan 0.000 0.488 91 S N -0.579 115.202 115.700 0.136 0.000 2.402 91 S HA -0.155 4.640 4.470 0.542 0.000 0.229 91 S C 1.963 176.676 174.600 0.189 0.000 1.021 91 S CA 0.633 58.958 58.200 0.209 0.000 0.974 91 S CB -0.462 62.885 63.200 0.245 0.000 0.800 91 S HN 0.300 nan 8.310 nan 0.000 0.484 92 L N 1.896 123.133 121.223 0.023 0.000 2.072 92 L HA 0.093 4.758 4.340 0.542 0.000 0.205 92 L C 2.496 179.304 176.870 -0.103 0.000 1.079 92 L CA 1.787 56.467 54.840 -0.268 0.000 0.752 92 L CB -0.775 40.931 42.059 -0.588 0.000 0.906 92 L HN 0.125 nan 8.230 nan 0.000 0.436 93 E N 0.066 120.242 120.200 -0.039 0.000 2.160 93 E HA -0.206 4.469 4.350 0.542 0.000 0.195 93 E C 1.751 178.372 176.600 0.035 0.000 0.991 93 E CA 1.033 57.426 56.400 -0.011 0.000 0.810 93 E CB -0.422 29.277 29.700 -0.002 0.000 0.742 93 E HN 0.571 nan 8.360 nan 0.000 0.466 94 N N 0.639 119.397 118.700 0.097 0.000 2.512 94 N HA -0.055 5.010 4.740 0.542 0.000 0.183 94 N C 1.678 177.321 175.510 0.222 0.000 1.073 94 N CA 0.174 53.305 53.050 0.136 0.000 0.911 94 N CB -0.040 38.580 38.487 0.221 0.000 0.964 94 N HN 0.159 nan 8.380 nan 0.000 0.447 95 I N 1.917 122.639 120.570 0.253 0.000 2.099 95 I HA -0.198 4.297 4.170 0.542 0.000 0.239 95 I C -0.630 175.592 176.117 0.176 0.000 1.066 95 I CA 1.664 63.139 61.300 0.292 0.000 1.324 95 I CB -2.213 35.890 38.000 0.172 0.000 1.037 95 I HN 0.086 nan 8.210 nan 0.000 0.401 96 P HA -0.084 nan 4.420 nan 0.000 0.227 96 P C 1.339 178.646 177.300 0.013 0.000 1.161 96 P CA 1.182 64.309 63.100 0.045 0.000 0.788 96 P CB -0.010 31.700 31.700 0.018 0.000 0.822 97 E N 0.718 120.916 120.200 -0.003 0.000 2.072 97 E HA -0.146 4.529 4.350 0.542 0.000 0.191 97 E C 1.878 178.415 176.600 -0.105 0.000 0.985 97 E CA 1.298 57.671 56.400 -0.045 0.000 0.801 97 E CB -0.001 29.672 29.700 -0.044 0.000 0.750 97 E HN 0.466 nan 8.360 nan 0.000 0.452 98 K N -1.779 118.511 120.400 -0.184 0.000 2.631 98 K HA 0.075 4.720 4.320 0.542 0.000 0.200 98 K C 1.622 177.988 176.600 -0.390 0.000 1.481 98 K CA -0.168 55.892 56.287 -0.378 0.000 1.087 98 K CB -0.382 31.743 32.500 -0.626 0.000 1.502 98 K HN 0.011 nan 8.250 nan 0.000 0.560 99 W N 3.409 124.765 121.300 0.093 0.000 2.443 99 W HA -0.064 4.913 4.660 0.529 0.000 0.296 99 W C 2.653 179.232 176.519 0.100 0.000 1.202 99 W CA 1.736 59.152 57.345 0.118 0.000 1.312 99 W CB -0.322 29.215 29.460 0.128 0.000 1.120 99 W HN 0.249 nan 8.180 nan 0.000 0.536 100 T N -2.293 112.409 114.554 0.246 0.000 2.777 100 T HA -0.081 4.594 4.350 0.542 0.000 0.266 100 T C -0.602 174.158 174.700 0.100 0.000 1.040 100 T CA 1.179 63.375 62.100 0.160 0.000 1.141 100 T CB -1.833 67.105 68.868 0.118 0.000 0.868 100 T HN -0.119 nan 8.240 nan 0.000 0.444 101 P HA -0.057 nan 4.420 nan 0.000 0.215 101 P C 1.610 178.945 177.300 0.057 0.000 1.153 101 P CA 1.396 64.512 63.100 0.028 0.000 0.853 101 P CB -0.122 31.569 31.700 -0.015 0.000 0.788 102 E N -0.357 119.901 120.200 0.097 0.000 2.047 102 E HA -0.132 4.543 4.350 0.542 0.000 0.191 102 E C 1.848 178.580 176.600 0.221 0.000 0.987 102 E CA 1.124 57.653 56.400 0.215 0.000 0.799 102 E CB -0.412 29.453 29.700 0.275 0.000 0.752 102 E HN -0.096 nan 8.360 nan 0.000 0.449 103 V N 1.404 121.399 119.914 0.134 0.000 2.407 103 V HA -0.219 4.227 4.120 0.542 0.000 0.248 103 V C 2.358 178.426 176.094 -0.043 0.000 1.055 103 V CA 1.602 63.877 62.300 -0.042 0.000 1.049 103 V CB -0.419 31.439 31.823 0.058 0.000 0.662 103 V HN 0.172 nan 8.190 nan 0.000 0.455 104 K N -0.627 119.783 120.400 0.017 0.000 2.097 104 K HA -0.147 4.499 4.320 0.542 0.000 0.205 104 K C 2.103 178.673 176.600 -0.050 0.000 1.050 104 K CA 1.369 57.651 56.287 -0.009 0.000 0.938 104 K CB -0.758 31.750 32.500 0.012 0.000 0.718 104 K HN 0.659 nan 8.250 nan 0.000 0.442 105 H N -0.756 118.224 119.070 -0.149 0.000 2.299 105 H HA -0.074 4.807 4.556 0.541 0.000 0.302 105 H C 1.656 176.773 175.328 -0.351 0.000 1.078 105 H CA 1.737 57.610 56.048 -0.292 0.000 1.323 105 H CB -0.030 29.464 29.762 -0.447 0.000 1.381 105 H HN 0.068 nan 8.280 nan 0.000 0.498 106 F N 0.142 119.952 119.950 -0.233 0.000 2.293 106 F HA 0.030 4.887 4.527 0.550 0.000 0.297 106 F C 1.731 177.361 175.800 -0.284 0.000 1.089 106 F CA 0.532 58.355 58.000 -0.294 0.000 1.377 106 F CB 0.221 39.071 39.000 -0.250 0.000 1.051 106 F HN 0.129 nan 8.300 nan 0.000 0.511 107 C N 1.330 120.551 119.300 -0.131 0.000 3.359 107 C HA 0.242 5.028 4.460 0.542 0.000 0.194 107 C C -0.951 173.989 174.990 -0.084 0.000 1.659 107 C CA -1.285 57.669 59.018 -0.106 0.000 1.338 107 C CB -0.373 27.290 27.740 -0.127 0.000 2.109 107 C HN 0.142 nan 8.230 nan 0.000 0.518 108 P HA -0.150 nan 4.420 nan 0.000 0.217 108 P C 0.606 177.886 177.300 -0.033 0.000 1.148 108 P CA 1.690 64.751 63.100 -0.065 0.000 0.828 108 P CB 0.237 31.888 31.700 -0.082 0.000 0.783 109 N N -0.783 117.900 118.700 -0.029 0.000 2.234 109 N HA 0.110 5.175 4.740 0.542 0.000 0.227 109 N C -0.132 175.376 175.510 -0.004 0.000 1.151 109 N CA -0.071 52.974 53.050 -0.010 0.000 0.865 109 N CB 1.199 39.680 38.487 -0.010 0.000 1.066 109 N HN 0.032 nan 8.380 nan 0.000 0.515 110 V N 3.742 123.648 119.914 -0.012 0.000 2.583 110 V HA 0.206 4.651 4.120 0.542 0.000 0.287 110 V C -1.813 174.282 176.094 0.003 0.000 1.051 110 V CA -1.275 61.016 62.300 -0.014 0.000 1.010 110 V CB 1.231 33.040 31.823 -0.024 0.000 0.988 110 V HN 0.066 nan 8.190 nan 0.000 0.478 111 P HA 0.264 nan 4.420 nan 0.000 0.268 111 P C -0.795 176.511 177.300 0.010 0.000 1.205 111 P CA 0.088 63.196 63.100 0.013 0.000 0.771 111 P CB 0.713 32.352 31.700 -0.102 0.000 0.858 112 I N 3.641 124.259 120.570 0.080 0.000 2.378 112 I HA 0.292 4.788 4.170 0.542 0.000 0.291 112 I C 0.222 176.414 176.117 0.124 0.000 0.992 112 I CA -0.954 60.397 61.300 0.086 0.000 1.154 112 I CB 1.352 39.415 38.000 0.105 0.000 1.315 112 I HN 0.075 nan 8.210 nan 0.000 0.448 113 I N 6.830 127.443 120.570 0.072 0.000 2.321 113 I HA 0.246 4.741 4.170 0.542 0.000 0.291 113 I C -0.213 175.953 176.117 0.082 0.000 0.998 113 I CA -0.749 60.602 61.300 0.085 0.000 1.227 113 I CB 1.144 39.140 38.000 -0.006 0.000 1.368 113 I HN 0.365 nan 8.210 nan 0.000 0.466 114 L N 8.585 129.903 121.223 0.159 0.000 2.281 114 L HA 0.420 5.085 4.340 0.542 0.000 0.285 114 L C -0.416 176.536 176.870 0.138 0.000 1.074 114 L CA 0.124 55.105 54.840 0.234 0.000 0.817 114 L CB 1.018 43.309 42.059 0.386 0.000 1.168 114 L HN 0.323 nan 8.230 nan 0.000 0.434 115 V N 4.823 124.748 119.914 0.019 0.000 2.444 115 V HA 0.597 5.043 4.120 0.542 0.000 0.294 115 V C 0.522 176.315 176.094 -0.501 0.000 1.022 115 V CA -0.528 61.629 62.300 -0.239 0.000 0.850 115 V CB 1.486 33.161 31.823 -0.246 0.000 0.992 115 V HN 0.881 nan 8.190 nan 0.000 0.426 116 G N 3.497 111.878 108.800 -0.698 0.000 2.350 116 G HA2 0.403 4.688 3.960 0.542 0.000 0.306 116 G HA3 0.403 4.688 3.960 0.542 0.000 0.306 116 G C -0.300 174.258 174.900 -0.570 0.000 1.094 116 G CA -0.380 44.047 45.100 -1.122 0.000 0.953 116 G HN 0.737 nan 8.290 nan 0.000 0.420 117 N N 0.994 119.384 118.700 -0.516 0.000 2.434 117 N HA 0.329 5.394 4.740 0.542 0.000 0.266 117 N C 0.045 175.457 175.510 -0.164 0.000 1.223 117 N CA -0.745 52.149 53.050 -0.260 0.000 0.972 117 N CB 0.740 39.110 38.487 -0.195 0.000 1.207 117 N HN 0.487 nan 8.380 nan 0.000 0.525 118 K N -0.356 119.993 120.400 -0.086 0.000 3.117 118 K HA -0.268 4.377 4.320 0.542 0.000 0.269 118 K C 0.434 177.014 176.600 -0.034 0.000 1.098 118 K CA 0.354 56.617 56.287 -0.039 0.000 0.785 118 K CB -0.967 31.523 32.500 -0.018 0.000 1.242 118 K HN 0.579 nan 8.250 nan 0.000 0.491 119 K N 1.910 122.280 120.400 -0.049 0.000 2.211 119 K HA -0.196 4.450 4.320 0.542 0.000 0.204 119 K C 1.564 178.155 176.600 -0.014 0.000 1.047 119 K CA 2.110 58.380 56.287 -0.029 0.000 0.935 119 K CB 0.016 32.491 32.500 -0.041 0.000 0.728 119 K HN 0.471 nan 8.250 nan 0.000 0.452 120 D N 0.471 120.856 120.400 -0.024 0.000 2.309 120 D HA -0.191 4.775 4.640 0.542 0.000 0.212 120 D C 1.566 177.863 176.300 -0.004 0.000 0.968 120 D CA 0.758 54.744 54.000 -0.023 0.000 0.882 120 D CB -0.105 40.668 40.800 -0.046 0.000 0.918 120 D HN 0.343 nan 8.370 nan 0.000 0.503 121 L N -0.068 121.159 121.223 0.007 0.000 2.592 121 L HA 0.163 4.828 4.340 0.542 0.000 0.227 121 L C 2.707 179.595 176.870 0.032 0.000 1.127 121 L CA -0.229 54.627 54.840 0.026 0.000 0.884 121 L CB -0.232 41.849 42.059 0.037 0.000 1.065 121 L HN -0.074 nan 8.230 nan 0.000 0.457 122 R N 1.382 121.899 120.500 0.029 0.000 2.091 122 R HA -0.160 4.505 4.340 0.542 0.000 0.238 122 R C 0.958 177.276 176.300 0.029 0.000 1.136 122 R CA 1.902 58.023 56.100 0.035 0.000 0.959 122 R CB -0.035 30.289 30.300 0.039 0.000 0.856 122 R HN 0.435 nan 8.270 nan 0.000 0.437 123 N N 0.028 118.741 118.700 0.022 0.000 2.273 123 N HA 0.016 5.081 4.740 0.542 0.000 0.231 123 N C -1.202 174.321 175.510 0.022 0.000 1.134 123 N CA -0.303 52.759 53.050 0.020 0.000 0.856 123 N CB 0.610 39.105 38.487 0.014 0.000 1.068 123 N HN 0.200 nan 8.380 nan 0.000 0.510 124 D N 0.920 121.337 120.400 0.029 0.000 2.317 124 D HA -0.012 4.953 4.640 0.542 0.000 0.252 124 D C 1.155 177.485 176.300 0.050 0.000 1.174 124 D CA -0.166 53.859 54.000 0.042 0.000 0.866 124 D CB 0.999 41.832 40.800 0.055 0.000 1.127 124 D HN 0.116 nan 8.370 nan 0.000 0.467 125 E N 3.426 123.659 120.200 0.054 0.000 2.077 125 E HA -0.321 4.354 4.350 0.542 0.000 0.193 125 E C 1.378 178.018 176.600 0.068 0.000 0.989 125 E CA 0.909 57.340 56.400 0.051 0.000 0.800 125 E CB -0.058 29.671 29.700 0.048 0.000 0.746 125 E HN 0.738 nan 8.360 nan 0.000 0.452 126 H N 0.036 119.112 119.070 0.010 0.000 2.321 126 H HA -0.085 4.796 4.556 0.541 0.000 0.300 126 H C 1.789 177.126 175.328 0.015 0.000 1.087 126 H CA 2.011 58.067 56.048 0.012 0.000 1.319 126 H CB -0.010 29.760 29.762 0.012 0.000 1.379 126 H HN 0.173 nan 8.280 nan 0.000 0.501 127 T N 1.175 115.747 114.554 0.029 0.000 2.708 127 T HA -0.102 4.574 4.350 0.542 0.000 0.266 127 T C 2.217 176.878 174.700 -0.064 0.000 1.037 127 T CA 1.289 63.370 62.100 -0.030 0.000 1.146 127 T CB -0.068 68.830 68.868 0.050 0.000 0.865 127 T HN 0.414 nan 8.240 nan 0.000 0.435 128 R N 0.544 121.028 120.500 -0.027 0.000 2.081 128 R HA 0.009 4.674 4.340 0.542 0.000 0.235 128 R C 2.684 178.955 176.300 -0.048 0.000 1.131 128 R CA 1.160 57.246 56.100 -0.023 0.000 0.960 128 R CB -0.252 30.047 30.300 -0.003 0.000 0.856 128 R HN 0.283 nan 8.270 nan 0.000 0.436 129 R N 0.974 121.432 120.500 -0.070 0.000 2.081 129 R HA -0.125 4.540 4.340 0.542 0.000 0.235 129 R C 1.953 178.188 176.300 -0.109 0.000 1.131 129 R CA 1.315 57.370 56.100 -0.075 0.000 0.960 129 R CB 0.096 30.355 30.300 -0.068 0.000 0.856 129 R HN 0.125 nan 8.270 nan 0.000 0.436 130 E N 0.690 120.773 120.200 -0.196 0.000 2.051 130 E HA -0.192 4.484 4.350 0.542 0.000 0.192 130 E C 2.090 178.636 176.600 -0.090 0.000 0.991 130 E CA 1.175 57.465 56.400 -0.183 0.000 0.799 130 E CB -0.210 29.315 29.700 -0.291 0.000 0.748 130 E HN 0.403 nan 8.360 nan 0.000 0.449 131 L N 0.486 121.666 121.223 -0.072 0.000 2.141 131 L HA -0.098 4.567 4.340 0.542 0.000 0.209 131 L C 2.456 179.312 176.870 -0.023 0.000 1.094 131 L CA 0.863 55.684 54.840 -0.032 0.000 0.763 131 L CB -0.437 41.613 42.059 -0.014 0.000 0.908 131 L HN 0.044 nan 8.230 nan 0.000 0.437 132 A N 0.147 122.950 122.820 -0.028 0.000 2.070 132 A HA -0.200 4.445 4.320 0.542 0.000 0.220 132 A C 2.249 179.823 177.584 -0.016 0.000 1.159 132 A CA 1.360 53.386 52.037 -0.018 0.000 0.656 132 A CB -0.316 18.674 19.000 -0.018 0.000 0.800 132 A HN 0.350 nan 8.150 nan 0.000 0.453 133 K N -0.923 119.463 120.400 -0.023 0.000 2.152 133 K HA -0.046 4.600 4.320 0.542 0.000 0.206 133 K C 1.242 177.837 176.600 -0.009 0.000 1.048 133 K CA 1.544 57.821 56.287 -0.016 0.000 0.933 133 K CB -0.206 32.282 32.500 -0.020 0.000 0.721 133 K HN 0.525 nan 8.250 nan 0.000 0.447 134 M N 0.404 119.999 119.600 -0.008 0.000 2.419 134 M HA 0.100 4.906 4.480 0.542 0.000 0.252 134 M C -0.585 175.713 176.300 -0.002 0.000 1.143 134 M CA -0.011 55.288 55.300 -0.003 0.000 0.985 134 M CB 0.631 33.232 32.600 0.001 0.000 1.489 134 M HN -0.174 nan 8.290 nan 0.000 0.484 135 K N 1.073 121.470 120.400 -0.004 0.000 3.071 135 K HA -0.163 4.482 4.320 0.542 0.000 0.265 135 K C -0.735 175.864 176.600 -0.001 0.000 1.060 135 K CA 0.795 57.081 56.287 -0.003 0.000 0.767 135 K CB -2.030 30.468 32.500 -0.002 0.000 1.241 135 K HN 0.539 nan 8.250 nan 0.000 0.486 136 Q N -0.296 119.503 119.800 -0.001 0.000 2.418 136 Q HA 0.659 5.324 4.340 0.542 0.000 0.276 136 Q C -0.141 175.861 176.000 0.003 0.000 1.081 136 Q CA -1.077 54.728 55.803 0.003 0.000 0.864 136 Q CB 2.366 31.108 28.738 0.007 0.000 1.384 136 Q HN 0.375 nan 8.270 nan 0.000 0.467 137 E N -1.092 119.114 120.200 0.010 0.000 2.445 137 E HA 0.520 5.195 4.350 0.542 0.000 0.279 137 E C -2.850 173.768 176.600 0.029 0.000 1.018 137 E CA -2.234 54.175 56.400 0.014 0.000 0.816 137 E CB 1.368 31.075 29.700 0.013 0.000 1.356 137 E HN 0.144 nan 8.360 nan 0.000 0.462 138 P HA -0.015 nan 4.420 nan 0.000 0.268 138 P C -0.356 176.988 177.300 0.073 0.000 1.208 138 P CA -0.302 62.835 63.100 0.061 0.000 0.777 138 P CB 0.399 32.134 31.700 0.058 0.000 0.875 139 V N 3.091 123.073 119.914 0.114 0.000 2.694 139 V HA -0.090 4.355 4.120 0.542 0.000 0.306 139 V C 0.958 177.125 176.094 0.122 0.000 1.054 139 V CA 0.663 63.039 62.300 0.127 0.000 1.161 139 V CB -0.497 31.478 31.823 0.253 0.000 0.916 139 V HN 0.467 nan 8.190 nan 0.000 0.490 140 K N 6.316 126.763 120.400 0.078 0.000 2.144 140 K HA 0.301 4.947 4.320 0.542 0.000 0.270 140 K C -1.672 174.983 176.600 0.092 0.000 1.005 140 K CA -1.542 54.787 56.287 0.070 0.000 0.932 140 K CB 0.929 33.447 32.500 0.030 0.000 1.021 140 K HN 0.321 nan 8.250 nan 0.000 0.462 141 P HA -0.179 nan 4.420 nan 0.000 0.218 141 P C 0.233 177.545 177.300 0.020 0.000 1.148 141 P CA 1.308 64.504 63.100 0.159 0.000 0.822 141 P CB 0.286 32.085 31.700 0.164 0.000 0.784 142 E N -0.171 120.025 120.200 -0.007 0.000 2.153 142 E HA -0.172 4.504 4.350 0.542 0.000 0.194 142 E C 1.909 178.439 176.600 -0.116 0.000 0.988 142 E CA 1.078 57.443 56.400 -0.059 0.000 0.811 142 E CB -0.618 29.065 29.700 -0.029 0.000 0.746 142 E HN 0.444 nan 8.360 nan 0.000 0.466 143 E N -0.141 120.000 120.200 -0.098 0.000 2.072 143 E HA -0.073 4.602 4.350 0.542 0.000 0.190 143 E C 2.227 178.685 176.600 -0.236 0.000 0.982 143 E CA 0.873 57.194 56.400 -0.132 0.000 0.803 143 E CB -0.233 29.414 29.700 -0.089 0.000 0.755 143 E HN 0.362 nan 8.360 nan 0.000 0.453 144 G N 1.303 109.936 108.800 -0.278 0.000 2.421 144 G HA2 -0.312 3.973 3.960 0.542 0.000 0.216 144 G HA3 -0.312 3.973 3.960 0.542 0.000 0.216 144 G C 1.589 175.893 174.900 -0.994 0.000 1.171 144 G CA 0.759 45.553 45.100 -0.510 0.000 0.775 144 G HN 0.091 nan 8.290 nan 0.000 0.543 145 R N 0.146 120.029 120.500 -1.028 0.000 2.092 145 R HA -0.059 4.606 4.340 0.542 0.000 0.231 145 R C 2.210 178.324 176.300 -0.310 0.000 1.119 145 R CA 1.628 57.324 56.100 -0.675 0.000 0.970 145 R CB -0.365 29.734 30.300 -0.335 0.000 0.864 145 R HN 0.377 nan 8.270 nan 0.000 0.440 146 D N -0.063 120.195 120.400 -0.237 0.000 2.104 146 D HA -0.227 4.738 4.640 0.542 0.000 0.194 146 D C 1.830 178.054 176.300 -0.127 0.000 0.994 146 D CA 1.467 55.381 54.000 -0.143 0.000 0.830 146 D CB 0.009 40.740 40.800 -0.115 0.000 0.959 146 D HN 0.109 nan 8.370 nan 0.000 0.452 147 M N 0.357 119.860 119.600 -0.162 0.000 2.117 147 M HA -0.021 4.784 4.480 0.542 0.000 0.262 147 M C 1.945 178.213 176.300 -0.054 0.000 1.065 147 M CA 1.769 57.002 55.300 -0.112 0.000 1.114 147 M CB -0.665 31.842 32.600 -0.155 0.000 1.361 147 M HN 0.100 nan 8.290 nan 0.000 0.408 148 A N 0.152 122.936 122.820 -0.060 0.000 1.908 148 A HA -0.207 4.439 4.320 0.542 0.000 0.218 148 A C 2.073 179.669 177.584 0.021 0.000 1.181 148 A CA 2.111 54.171 52.037 0.039 0.000 0.627 148 A CB -1.034 18.033 19.000 0.111 0.000 0.818 148 A HN 0.673 nan 8.150 nan 0.000 0.445 149 N N -0.750 117.937 118.700 -0.021 0.000 2.142 149 N HA -0.140 4.926 4.740 0.542 0.000 0.186 149 N C 1.940 177.445 175.510 -0.009 0.000 1.023 149 N CA 1.355 54.396 53.050 -0.015 0.000 0.852 149 N CB -0.328 38.140 38.487 -0.032 0.000 0.998 149 N HN 0.557 nan 8.380 nan 0.000 0.424 150 R N 1.409 121.898 120.500 -0.018 0.000 2.091 150 R HA -0.058 4.608 4.340 0.542 0.000 0.238 150 R C 2.122 178.425 176.300 0.006 0.000 1.136 150 R CA 1.156 57.249 56.100 -0.011 0.000 0.959 150 R CB -0.164 30.123 30.300 -0.022 0.000 0.856 150 R HN 0.354 nan 8.270 nan 0.000 0.437 151 I N -3.369 117.213 120.570 0.021 0.000 3.793 151 I HA 0.353 4.849 4.170 0.542 0.000 0.315 151 I C 0.691 176.836 176.117 0.047 0.000 1.275 151 I CA 0.515 61.839 61.300 0.040 0.000 1.214 151 I CB 0.381 38.419 38.000 0.064 0.000 1.018 151 I HN 0.245 nan 8.210 nan 0.000 0.439 152 G N 1.923 110.746 108.800 0.039 0.000 2.198 152 G HA2 -0.215 4.071 3.960 0.542 0.000 0.257 152 G HA3 -0.215 4.071 3.960 0.542 0.000 0.257 152 G C 0.386 175.329 174.900 0.072 0.000 1.042 152 G CA 0.111 45.237 45.100 0.044 0.000 0.791 152 G HN 0.956 nan 8.290 nan 0.000 0.502 153 A N -0.823 122.051 122.820 0.089 0.000 2.425 153 A HA 0.639 5.284 4.320 0.542 0.000 0.242 153 A C 1.046 178.721 177.584 0.152 0.000 1.077 153 A CA 0.717 52.836 52.037 0.137 0.000 0.781 153 A CB 0.305 19.400 19.000 0.159 0.000 1.020 153 A HN 1.193 nan 8.150 nan 0.000 0.494 154 F N 1.249 121.225 119.950 0.043 0.000 2.234 154 F HA 0.273 5.126 4.527 0.543 0.000 0.299 154 F C 1.117 176.943 175.800 0.043 0.000 1.087 154 F CA 1.683 59.704 58.000 0.034 0.000 1.340 154 F CB 0.001 39.015 39.000 0.024 0.000 1.031 154 F HN 0.747 nan 8.300 nan 0.000 0.500 155 G N -1.970 106.978 108.800 0.246 0.000 2.576 155 G HA2 0.364 4.649 3.960 0.542 0.000 0.290 155 G HA3 0.364 4.649 3.960 0.542 0.000 0.290 155 G C -2.521 172.512 174.900 0.221 0.000 1.442 155 G CA -0.599 44.603 45.100 0.171 0.000 0.792 155 G HN 0.025 nan 8.290 nan 0.000 0.491 156 Y N 1.096 121.434 120.300 0.064 0.000 2.376 156 Y HA 0.831 5.706 4.550 0.541 0.000 0.340 156 Y C -0.751 175.177 175.900 0.048 0.000 0.965 156 Y CA -1.411 56.731 58.100 0.070 0.000 1.078 156 Y CB 1.787 40.289 38.460 0.070 0.000 1.193 156 Y HN 0.472 nan 8.280 nan 0.000 0.452 157 M N 4.784 123.987 119.600 -0.661 0.000 2.501 157 M HA 0.397 5.202 4.480 0.542 0.000 0.293 157 M C -1.260 174.622 176.300 -0.696 0.000 1.192 157 M CA -0.699 54.282 55.300 -0.533 0.000 0.886 157 M CB 2.449 34.886 32.600 -0.272 0.000 1.710 157 M HN 0.691 nan 8.290 nan 0.000 0.457 158 E N 1.236 121.168 120.200 -0.447 0.000 2.227 158 E HA 0.766 5.442 4.350 0.542 0.000 0.268 158 E C -1.014 175.470 176.600 -0.193 0.000 0.907 158 E CA -0.726 55.487 56.400 -0.311 0.000 0.786 158 E CB 2.682 32.277 29.700 -0.175 0.000 1.191 158 E HN 0.892 nan 8.360 nan 0.000 0.411 159 C N -0.673 118.526 119.300 -0.169 0.000 3.321 159 C HA 0.759 5.544 4.460 0.542 0.000 0.329 159 C C -0.727 174.212 174.990 -0.085 0.000 1.394 159 C CA -0.946 58.007 59.018 -0.108 0.000 1.291 159 C CB 1.300 28.981 27.740 -0.097 0.000 1.606 159 C HN 0.604 nan 8.230 nan 0.000 0.463 160 S N 0.142 115.809 115.700 -0.055 0.000 2.707 160 S HA 0.634 5.430 4.470 0.542 0.000 0.312 160 S C 0.785 175.370 174.600 -0.024 0.000 1.116 160 S CA 0.305 58.477 58.200 -0.046 0.000 1.078 160 S CB 1.183 64.346 63.200 -0.060 0.000 0.997 160 S HN 1.922 nan 8.310 nan 0.000 0.477 161 A N 5.124 127.963 122.820 0.031 0.000 1.972 161 A HA -0.039 4.606 4.320 0.542 0.000 0.219 161 A C 2.029 179.596 177.584 -0.029 0.000 1.169 161 A CA 1.529 53.632 52.037 0.109 0.000 0.635 161 A CB -0.413 18.745 19.000 0.265 0.000 0.810 161 A HN 0.823 nan 8.150 nan 0.000 0.446 162 K N -0.423 119.837 120.400 -0.233 0.000 2.025 162 K HA -0.140 4.506 4.320 0.542 0.000 0.207 162 K C 1.916 178.265 176.600 -0.419 0.000 1.049 162 K CA 1.920 57.777 56.287 -0.717 0.000 0.933 162 K CB -0.187 31.998 32.500 -0.525 0.000 0.714 162 K HN 0.602 nan 8.250 nan 0.000 0.438 163 T N -2.720 111.703 114.554 -0.218 0.000 3.022 163 T HA 0.223 4.898 4.350 0.542 0.000 0.250 163 T C 0.423 175.067 174.700 -0.092 0.000 1.060 163 T CA 0.199 62.212 62.100 -0.145 0.000 1.013 163 T CB 0.142 68.949 68.868 -0.102 0.000 0.982 163 T HN 0.326 nan 8.240 nan 0.000 0.508 164 K N -0.021 120.336 120.400 -0.072 0.000 3.548 164 K HA -0.148 4.497 4.320 0.542 0.000 0.296 164 K C -0.345 176.242 176.600 -0.021 0.000 1.324 164 K CA 0.935 57.204 56.287 -0.030 0.000 0.976 164 K CB -1.978 30.508 32.500 -0.025 0.000 1.294 164 K HN 0.512 nan 8.250 nan 0.000 0.464 165 D N 0.907 121.287 120.400 -0.033 0.000 2.472 165 D HA 0.229 5.194 4.640 0.542 0.000 0.248 165 D C 1.347 177.631 176.300 -0.027 0.000 1.174 165 D CA 2.263 56.246 54.000 -0.028 0.000 0.883 165 D CB 0.335 41.115 40.800 -0.034 0.000 1.149 165 D HN 0.415 nan 8.370 nan 0.000 0.488 166 G N 2.313 111.102 108.800 -0.018 0.000 2.184 166 G HA2 -0.327 3.958 3.960 0.542 0.000 0.264 166 G HA3 -0.327 3.958 3.960 0.542 0.000 0.264 166 G C 1.256 176.151 174.900 -0.009 0.000 0.975 166 G CA 0.356 45.441 45.100 -0.025 0.000 0.642 166 G HN 0.523 nan 8.290 nan 0.000 0.536 167 V N 0.907 120.836 119.914 0.026 0.000 2.295 167 V HA -0.155 4.291 4.120 0.542 0.000 0.246 167 V C 2.804 179.005 176.094 0.179 0.000 1.049 167 V CA 2.841 65.202 62.300 0.100 0.000 1.024 167 V CB -0.500 31.392 31.823 0.116 0.000 0.648 167 V HN 0.569 nan 8.190 nan 0.000 0.447 168 R N 0.113 120.684 120.500 0.118 0.000 2.091 168 R HA -0.243 4.422 4.340 0.542 0.000 0.238 168 R C 2.250 178.622 176.300 0.120 0.000 1.136 168 R CA 2.170 58.347 56.100 0.128 0.000 0.959 168 R CB -0.155 30.183 30.300 0.063 0.000 0.856 168 R HN 0.555 nan 8.270 nan 0.000 0.437 169 E N -0.362 119.872 120.200 0.056 0.000 2.150 169 E HA -0.119 4.556 4.350 0.542 0.000 0.193 169 E C 1.905 178.498 176.600 -0.012 0.000 0.985 169 E CA 1.109 57.524 56.400 0.025 0.000 0.814 169 E CB 0.022 29.723 29.700 0.002 0.000 0.752 169 E HN 0.116 nan 8.360 nan 0.000 0.466 170 V N 0.247 120.120 119.914 -0.068 0.000 2.295 170 V HA -0.251 4.194 4.120 0.542 0.000 0.246 170 V C 1.724 177.643 176.094 -0.292 0.000 1.049 170 V CA 1.733 63.893 62.300 -0.235 0.000 1.024 170 V CB -0.457 31.123 31.823 -0.405 0.000 0.648 170 V HN 0.236 nan 8.190 nan 0.000 0.447 171 F N 0.276 120.214 119.950 -0.020 0.000 2.259 171 F HA -0.051 4.799 4.527 0.539 0.000 0.298 171 F C 2.388 178.183 175.800 -0.010 0.000 1.088 171 F CA 1.240 59.231 58.000 -0.015 0.000 1.358 171 F CB -0.424 38.568 39.000 -0.015 0.000 1.040 171 F HN 0.191 nan 8.300 nan 0.000 0.505 172 E N -0.040 120.241 120.200 0.135 0.000 2.051 172 E HA -0.272 4.403 4.350 0.542 0.000 0.192 172 E C 2.218 178.848 176.600 0.050 0.000 0.991 172 E CA 1.478 57.928 56.400 0.083 0.000 0.799 172 E CB -0.282 29.459 29.700 0.069 0.000 0.748 172 E HN 0.405 nan 8.360 nan 0.000 0.449 173 M N 0.579 120.198 119.600 0.031 0.000 2.132 173 M HA -0.138 4.667 4.480 0.542 0.000 0.263 173 M C 2.283 178.555 176.300 -0.047 0.000 1.065 173 M CA 1.673 57.000 55.300 0.046 0.000 1.122 173 M CB -0.033 32.611 32.600 0.073 0.000 1.365 173 M HN 0.130 nan 8.290 nan 0.000 0.411 174 A N -0.327 122.442 122.820 -0.086 0.000 1.933 174 A HA -0.146 4.499 4.320 0.542 0.000 0.218 174 A C 2.047 179.570 177.584 -0.102 0.000 1.175 174 A CA 2.266 54.225 52.037 -0.130 0.000 0.628 174 A CB -1.225 17.703 19.000 -0.121 0.000 0.814 174 A HN 0.587 nan 8.150 nan 0.000 0.444 175 T N -0.480 114.062 114.554 -0.020 0.000 2.777 175 T HA -0.108 4.568 4.350 0.542 0.000 0.266 175 T C 2.061 176.735 174.700 -0.043 0.000 1.040 175 T CA 1.365 63.462 62.100 -0.004 0.000 1.141 175 T CB -0.223 68.672 68.868 0.046 0.000 0.868 175 T HN 0.498 nan 8.240 nan 0.000 0.444 176 R N 1.011 121.489 120.500 -0.037 0.000 2.083 176 R HA -0.055 4.610 4.340 0.542 0.000 0.237 176 R C 2.818 179.032 176.300 -0.142 0.000 1.137 176 R CA 1.433 57.518 56.100 -0.024 0.000 0.951 176 R CB -0.545 29.798 30.300 0.072 0.000 0.851 176 R HN 0.372 nan 8.270 nan 0.000 0.434 177 A N 1.168 123.741 122.820 -0.411 0.000 1.902 177 A HA -0.128 4.517 4.320 0.542 0.000 0.217 177 A C 2.366 179.736 177.584 -0.356 0.000 1.181 177 A CA 1.737 53.294 52.037 -0.800 0.000 0.623 177 A CB -0.626 17.612 19.000 -1.270 0.000 0.818 177 A HN 0.421 nan 8.150 nan 0.000 0.443 178 A N -0.599 122.089 122.820 -0.220 0.000 1.972 178 A HA 0.025 4.670 4.320 0.542 0.000 0.219 178 A C 2.137 179.680 177.584 -0.068 0.000 1.169 178 A CA 1.414 53.383 52.037 -0.114 0.000 0.635 178 A CB -0.476 18.487 19.000 -0.062 0.000 0.810 178 A HN 0.475 nan 8.150 nan 0.000 0.446 179 L N -0.418 120.771 121.223 -0.056 0.000 2.131 179 L HA -0.077 4.588 4.340 0.542 0.000 0.206 179 L C 1.869 178.733 176.870 -0.009 0.000 1.087 179 L CA 0.776 55.604 54.840 -0.020 0.000 0.767 179 L CB -0.439 41.619 42.059 -0.003 0.000 0.917 179 L HN 0.705 nan 8.230 nan 0.000 0.441 180 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 180 Q HA 0.000 4.665 4.340 0.542 0.000 0.214 180 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 180 Q CB 0.000 28.787 28.738 0.082 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481