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 1qz1_1_A DATA FIRST_RESID -1 DATA SEQUENCE VXLQVDIVPS QGEISVGESK FFLcQVAGDA KDKDISWFSP NGEKLSPNQQ DATA SEQUENCE RISVVWNDDD SSTLTIYNAN IDDAGIYKcV VTAEDGTQSE ATVNVKIFQK DATA SEQUENCE LMFKNAPTPQ EFKEGEDAVI VcDVVSSLPP TIIWKHKGRD VILKKDVRFI DATA SEQUENCE VLSNNYLQIR GIKKTDEGTY RcEGRILARG EINFKDIQVI VNVPPTVQAR DATA SEQUENCE QSIVNATANL GQSVTLVcDA DGFPEPTMSW TKDGEPIENE XXDDEKHIFS DATA SEQUENCE DDSSELTIRN VDKNDEAEYV cIAENKAGEQ DASIHLKVFA K 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 V HA 0.000 nan 4.120 nan 0.000 0.244 -1 V C 0.000 176.093 176.094 -0.002 0.000 1.182 -1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 -1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 Q N 1.607 121.403 119.800 -0.006 0.000 2.322 2 Q HA 0.777 5.118 4.340 0.002 0.000 0.265 2 Q C -1.671 174.321 176.000 -0.012 0.000 0.985 2 Q CA -0.311 55.487 55.803 -0.009 0.000 0.849 2 Q CB 2.083 30.818 28.738 -0.005 0.000 1.274 2 Q HN 0.483 nan 8.270 nan 0.000 0.449 3 V N 4.450 124.352 119.914 -0.020 0.000 2.588 3 V HA 0.691 4.812 4.120 0.002 0.000 0.304 3 V C -1.659 174.421 176.094 -0.025 0.000 1.042 3 V CA -0.360 61.922 62.300 -0.030 0.000 0.877 3 V CB 2.004 33.794 31.823 -0.055 0.000 0.996 3 V HN 0.876 nan 8.190 nan 0.000 0.425 4 D N 5.730 126.122 120.400 -0.013 0.000 2.732 4 D HA 0.520 5.162 4.640 0.002 0.000 0.229 4 D C -0.953 175.367 176.300 0.033 0.000 1.152 4 D CA -0.172 53.832 54.000 0.007 0.000 0.854 4 D CB 2.840 43.649 40.800 0.015 0.000 1.590 4 D HN 0.462 nan 8.370 nan 0.000 0.468 5 I N 1.238 121.844 120.570 0.061 0.000 2.406 5 I HA 0.322 4.494 4.170 0.002 0.000 0.290 5 I C -0.514 175.690 176.117 0.144 0.000 0.999 5 I CA -0.869 60.516 61.300 0.140 0.000 1.124 5 I CB 2.064 40.171 38.000 0.178 0.000 1.289 5 I HN -0.079 nan 8.210 nan 0.000 0.441 6 V N 7.903 127.911 119.914 0.155 0.000 2.487 6 V HA 0.410 4.532 4.120 0.002 0.000 0.298 6 V C -2.128 173.990 176.094 0.039 0.000 1.028 6 V CA -1.677 60.675 62.300 0.087 0.000 0.860 6 V CB 1.934 33.784 31.823 0.045 0.000 0.991 6 V HN 0.576 nan 8.190 nan 0.000 0.427 7 P HA 0.120 nan 4.420 nan 0.000 0.272 7 P C 0.834 178.226 177.300 0.153 0.000 1.223 7 P CA -0.115 63.002 63.100 0.027 0.000 0.784 7 P CB 1.075 32.739 31.700 -0.059 0.000 0.923 8 S N 1.134 116.888 115.700 0.091 0.000 2.469 8 S HA -0.141 4.330 4.470 0.002 0.000 0.238 8 S C 0.764 175.415 174.600 0.085 0.000 0.998 8 S CA 0.501 58.751 58.200 0.083 0.000 0.957 8 S CB -0.621 62.605 63.200 0.044 0.000 0.764 8 S HN 0.729 nan 8.310 nan 0.000 0.514 9 Q N -1.417 118.448 119.800 0.108 0.000 2.534 9 Q HA 0.734 5.076 4.340 0.002 0.000 0.290 9 Q C -0.814 175.294 176.000 0.180 0.000 0.991 9 Q CA -1.173 54.686 55.803 0.094 0.000 0.783 9 Q CB 1.373 30.135 28.738 0.041 0.000 1.470 9 Q HN 0.198 nan 8.270 nan 0.000 0.406 10 G N 0.143 109.051 108.800 0.179 0.000 2.704 10 G HA2 0.532 4.493 3.960 0.002 0.000 0.293 10 G HA3 0.532 4.493 3.960 0.002 0.000 0.293 10 G C -2.033 172.953 174.900 0.142 0.000 1.421 10 G CA -0.552 44.696 45.100 0.246 0.000 0.870 10 G HN 0.634 nan 8.290 nan 0.000 0.492 11 E N 0.178 120.440 120.200 0.104 0.000 2.256 11 E HA 0.638 4.990 4.350 0.002 0.000 0.268 11 E C -1.155 175.560 176.600 0.192 0.000 0.877 11 E CA -0.745 55.703 56.400 0.080 0.000 0.757 11 E CB 1.954 31.586 29.700 -0.113 0.000 1.183 11 E HN 0.420 nan 8.360 nan 0.000 0.418 12 I N 2.381 123.123 120.570 0.287 0.000 2.533 12 I HA 0.247 4.418 4.170 0.002 0.000 0.290 12 I C -0.118 176.166 176.117 0.279 0.000 1.056 12 I CA -0.941 60.515 61.300 0.260 0.000 1.057 12 I CB 2.081 40.171 38.000 0.150 0.000 1.240 12 I HN 0.339 nan 8.210 nan 0.000 0.423 13 S N 4.177 119.933 115.700 0.094 0.000 2.565 13 S HA 0.343 4.815 4.470 0.002 0.000 0.276 13 S C 0.087 174.594 174.600 -0.154 0.000 1.326 13 S CA -0.494 57.506 58.200 -0.333 0.000 1.045 13 S CB 0.835 63.753 63.200 -0.471 0.000 0.918 13 S HN 0.342 nan 8.310 nan 0.000 0.505 14 V N 5.204 125.013 119.914 -0.175 0.000 2.681 14 V HA 0.237 4.359 4.120 0.002 0.000 0.306 14 V C 1.783 177.841 176.094 -0.060 0.000 1.077 14 V CA 1.674 63.926 62.300 -0.079 0.000 1.224 14 V CB -0.207 31.569 31.823 -0.078 0.000 0.879 14 V HN 1.354 nan 8.190 nan 0.000 0.494 15 G N 3.357 112.148 108.800 -0.016 0.000 2.225 15 G HA2 -0.207 3.755 3.960 0.002 0.000 0.254 15 G HA3 -0.207 3.755 3.960 0.002 0.000 0.254 15 G C 0.132 175.040 174.900 0.013 0.000 0.988 15 G CA 0.341 45.440 45.100 -0.001 0.000 0.625 15 G HN 0.672 nan 8.290 nan 0.000 0.527 16 E N 0.043 120.247 120.200 0.007 0.000 2.504 16 E HA 0.709 5.060 4.350 0.002 0.000 0.253 16 E C -0.247 176.377 176.600 0.040 0.000 1.151 16 E CA -0.264 56.150 56.400 0.023 0.000 0.972 16 E CB 1.196 30.900 29.700 0.007 0.000 1.247 16 E HN 0.188 nan 8.360 nan 0.000 0.519 17 S N -0.125 115.595 115.700 0.033 0.000 2.599 17 S HA 0.549 5.020 4.470 0.002 0.000 0.294 17 S C -0.728 173.835 174.600 -0.061 0.000 1.094 17 S CA -0.882 57.312 58.200 -0.010 0.000 0.931 17 S CB 1.668 64.883 63.200 0.026 0.000 1.093 17 S HN 0.255 nan 8.310 nan 0.000 0.488 18 K N 0.841 121.158 120.400 -0.139 0.000 2.556 18 K HA 0.528 4.849 4.320 0.002 0.000 0.274 18 K C -1.797 174.596 176.600 -0.344 0.000 0.966 18 K CA -0.611 55.522 56.287 -0.256 0.000 0.865 18 K CB 2.165 34.488 32.500 -0.295 0.000 1.444 18 K HN 0.676 nan 8.250 nan 0.000 0.433 19 F N -0.713 118.793 119.950 -0.741 0.000 2.629 19 F HA 0.789 5.317 4.527 0.002 0.000 0.316 19 F C -1.474 173.708 175.800 -1.030 0.000 1.081 19 F CA -1.060 56.536 58.000 -0.673 0.000 0.954 19 F CB 1.128 39.889 39.000 -0.399 0.000 1.337 19 F HN 0.280 nan 8.300 nan 0.000 0.474 20 F N 2.345 122.273 119.950 -0.036 0.000 2.574 20 F HA 0.543 5.072 4.527 0.003 0.000 0.313 20 F C -1.175 174.746 175.800 0.203 0.000 1.130 20 F CA -0.886 57.098 58.000 -0.027 0.000 0.936 20 F CB 2.080 41.059 39.000 -0.034 0.000 1.219 20 F HN 0.588 nan 8.300 nan 0.000 0.445 21 L N 4.140 125.582 121.223 0.366 0.000 2.272 21 L HA 0.582 4.923 4.340 0.002 0.000 0.289 21 L C -0.772 176.314 176.870 0.359 0.000 1.032 21 L CA -0.529 54.529 54.840 0.362 0.000 0.810 21 L CB 0.928 43.134 42.059 0.245 0.000 1.205 21 L HN 0.842 nan 8.230 nan 0.000 0.422 22 c N 5.621 124.472 118.600 0.417 0.000 2.246 22 c HA 0.655 5.226 4.570 0.002 0.000 0.329 22 c C -0.018 174.123 174.090 0.086 0.000 1.221 22 c CA -0.396 56.034 56.329 0.169 0.000 1.697 22 c CB -0.081 42.370 42.510 -0.098 0.000 2.312 22 c HN 0.917 nan 8.230 nan 0.000 0.509 23 Q N 4.101 123.929 119.800 0.047 0.000 2.312 23 Q HA 0.704 5.045 4.340 0.002 0.000 0.263 23 Q C -1.150 174.850 176.000 -0.001 0.000 0.995 23 Q CA -0.358 55.458 55.803 0.021 0.000 0.853 23 Q CB 1.802 30.556 28.738 0.027 0.000 1.300 23 Q HN 0.682 nan 8.270 nan 0.000 0.448 24 V N 2.796 122.706 119.914 -0.006 0.000 2.472 24 V HA 0.775 4.897 4.120 0.002 0.000 0.290 24 V C -0.093 175.999 176.094 -0.003 0.000 1.037 24 V CA -0.717 61.580 62.300 -0.005 0.000 0.908 24 V CB 1.326 33.151 31.823 0.004 0.000 0.985 24 V HN 0.957 nan 8.190 nan 0.000 0.454 25 A N 3.348 126.167 122.820 -0.002 0.000 2.371 25 A HA 0.629 4.950 4.320 0.002 0.000 0.257 25 A C 1.502 179.086 177.584 0.001 0.000 1.089 25 A CA 0.549 52.586 52.037 -0.001 0.000 0.794 25 A CB -0.021 18.979 19.000 -0.001 0.000 1.029 25 A HN 1.975 nan 8.150 nan 0.000 0.488 26 G N 1.098 109.898 108.800 0.000 0.000 4.300 26 G HA2 -0.371 3.590 3.960 0.002 0.000 0.222 26 G HA3 -0.371 3.590 3.960 0.002 0.000 0.222 26 G C 0.469 175.371 174.900 0.004 0.000 1.344 26 G CA 1.551 46.652 45.100 0.002 0.000 1.014 26 G HN 2.016 nan 8.290 nan 0.000 0.641 27 D N 0.386 120.791 120.400 0.008 0.000 3.357 27 D HA 0.214 4.856 4.640 0.002 0.000 0.238 27 D C 0.577 176.890 176.300 0.022 0.000 1.126 27 D CA 1.789 55.798 54.000 0.015 0.000 0.984 27 D CB -1.158 39.647 40.800 0.008 0.000 0.925 27 D HN 1.621 nan 8.370 nan 0.000 0.414 28 A N 2.818 125.653 122.820 0.024 0.000 2.280 28 A HA 0.617 4.938 4.320 0.002 0.000 0.268 28 A C 0.890 178.499 177.584 0.041 0.000 1.111 28 A CA -0.006 52.048 52.037 0.027 0.000 0.814 28 A CB 0.760 19.773 19.000 0.023 0.000 1.093 28 A HN 0.374 nan 8.150 nan 0.000 0.498 29 K N -1.160 119.269 120.400 0.048 0.000 2.380 29 K HA 0.411 4.733 4.320 0.002 0.000 0.243 29 K C -1.014 175.626 176.600 0.066 0.000 1.071 29 K CA -0.723 55.606 56.287 0.070 0.000 0.942 29 K CB 0.566 33.118 32.500 0.087 0.000 1.324 29 K HN 0.638 nan 8.250 nan 0.000 0.517 30 D N 1.640 122.090 120.400 0.084 0.000 2.737 30 D HA -0.114 4.527 4.640 0.002 0.000 0.243 30 D C -1.175 175.159 176.300 0.058 0.000 1.109 30 D CA 0.988 55.025 54.000 0.062 0.000 0.702 30 D CB -0.417 40.407 40.800 0.039 0.000 1.068 30 D HN 0.490 nan 8.370 nan 0.000 0.432 31 K N 0.069 120.519 120.400 0.083 0.000 2.385 31 K HA 0.518 4.839 4.320 0.002 0.000 0.248 31 K C -0.700 175.955 176.600 0.091 0.000 0.955 31 K CA -0.845 55.486 56.287 0.073 0.000 0.816 31 K CB 2.657 35.200 32.500 0.071 0.000 1.250 31 K HN -0.004 nan 8.250 nan 0.000 0.434 32 D N 2.810 123.249 120.400 0.066 0.000 2.177 32 D HA 0.365 5.007 4.640 0.002 0.000 0.247 32 D C -0.809 175.544 176.300 0.088 0.000 1.063 32 D CA -0.518 53.520 54.000 0.062 0.000 0.867 32 D CB 1.038 41.858 40.800 0.033 0.000 1.168 32 D HN 0.511 nan 8.370 nan 0.000 0.445 33 I N 2.318 122.962 120.570 0.122 0.000 2.418 33 I HA 0.189 4.361 4.170 0.002 0.000 0.287 33 I C -0.304 175.871 176.117 0.096 0.000 1.008 33 I CA -0.466 60.900 61.300 0.110 0.000 1.104 33 I CB 1.854 39.969 38.000 0.191 0.000 1.264 33 I HN 0.148 nan 8.210 nan 0.000 0.438 34 S N 4.164 119.885 115.700 0.034 0.000 2.548 34 S HA 0.564 5.035 4.470 0.002 0.000 0.286 34 S C -1.482 173.097 174.600 -0.035 0.000 1.098 34 S CA -0.630 57.578 58.200 0.013 0.000 0.930 34 S CB 1.634 64.808 63.200 -0.043 0.000 1.070 34 S HN 0.397 nan 8.310 nan 0.000 0.480 35 W N 1.599 122.818 121.300 -0.136 0.000 2.570 35 W HA 0.703 5.364 4.660 0.003 0.000 0.337 35 W C -1.067 175.258 176.519 -0.323 0.000 1.067 35 W CA -0.491 56.830 57.345 -0.041 0.000 1.229 35 W CB 0.868 30.358 29.460 0.051 0.000 1.355 35 W HN 0.449 nan 8.180 nan 0.000 0.555 36 F N 1.654 121.811 119.950 0.345 0.000 2.540 36 F HA 0.404 4.933 4.527 0.003 0.000 0.317 36 F C 0.674 176.565 175.800 0.151 0.000 1.104 36 F CA -1.085 57.026 58.000 0.186 0.000 0.913 36 F CB 1.472 40.522 39.000 0.085 0.000 1.170 36 F HN 0.236 nan 8.300 nan 0.000 0.450 37 S N 1.980 117.778 115.700 0.164 0.000 2.634 37 S HA 0.329 4.801 4.470 0.002 0.000 0.261 37 S C -2.121 172.332 174.600 -0.245 0.000 1.271 37 S CA -1.037 57.067 58.200 -0.161 0.000 0.985 37 S CB 1.012 64.161 63.200 -0.085 0.000 0.968 37 S HN 0.393 nan 8.310 nan 0.000 0.568 38 P HA -0.081 nan 4.420 nan 0.000 0.221 38 P C 0.772 177.995 177.300 -0.129 0.000 1.145 38 P CA 1.004 63.928 63.100 -0.295 0.000 0.795 38 P CB -0.228 31.268 31.700 -0.339 0.000 0.775 39 N N -1.177 117.467 118.700 -0.093 0.000 2.314 39 N HA 0.066 4.808 4.740 0.002 0.000 0.200 39 N C 1.190 176.704 175.510 0.008 0.000 1.135 39 N CA 0.635 53.665 53.050 -0.033 0.000 0.835 39 N CB -0.887 37.588 38.487 -0.020 0.000 0.989 39 N HN 0.135 nan 8.380 nan 0.000 0.478 40 G N -0.242 108.577 108.800 0.032 0.000 2.179 40 G HA2 -0.295 3.666 3.960 0.002 0.000 0.260 40 G HA3 -0.295 3.666 3.960 0.002 0.000 0.260 40 G C -0.368 174.669 174.900 0.229 0.000 0.977 40 G CA 0.218 45.374 45.100 0.092 0.000 0.641 40 G HN 0.529 nan 8.290 nan 0.000 0.533 41 E N 0.455 120.765 120.200 0.183 0.000 2.301 41 E HA 0.426 4.778 4.350 0.002 0.000 0.275 41 E C 0.356 177.049 176.600 0.154 0.000 1.030 41 E CA -0.563 55.945 56.400 0.181 0.000 0.852 41 E CB 1.050 30.800 29.700 0.083 0.000 1.060 41 E HN 0.296 nan 8.360 nan 0.000 0.401 42 K N 3.276 123.687 120.400 0.019 0.000 2.322 42 K HA 0.145 4.466 4.320 0.002 0.000 0.283 42 K C -0.710 175.778 176.600 -0.186 0.000 1.042 42 K CA -0.299 55.725 56.287 -0.438 0.000 0.958 42 K CB 0.410 32.665 32.500 -0.408 0.000 0.984 42 K HN 0.425 nan 8.250 nan 0.000 0.473 43 L N 3.482 124.605 121.223 -0.167 0.000 2.319 43 L HA 0.146 4.487 4.340 0.002 0.000 0.280 43 L C 0.198 177.048 176.870 -0.032 0.000 1.099 43 L CA -0.446 54.373 54.840 -0.036 0.000 0.828 43 L CB 1.533 43.611 42.059 0.031 0.000 1.150 43 L HN 0.679 nan 8.230 nan 0.000 0.442 44 S N 3.966 119.659 115.700 -0.012 0.000 2.564 44 S HA 0.234 4.706 4.470 0.002 0.000 0.278 44 S C -2.121 172.485 174.600 0.010 0.000 1.333 44 S CA -0.896 57.300 58.200 -0.006 0.000 1.048 44 S CB 0.676 63.876 63.200 -0.000 0.000 0.900 44 S HN 0.392 nan 8.310 nan 0.000 0.505 45 P HA 0.180 nan 4.420 nan 0.000 0.272 45 P C -0.284 177.034 177.300 0.030 0.000 1.230 45 P CA -0.302 62.818 63.100 0.033 0.000 0.788 45 P CB 0.243 31.960 31.700 0.028 0.000 0.949 46 N N -0.735 117.990 118.700 0.042 0.000 2.714 46 N HA -0.172 4.570 4.740 0.002 0.000 0.252 46 N C -0.258 175.269 175.510 0.029 0.000 1.014 46 N CA 0.846 53.919 53.050 0.039 0.000 0.735 46 N CB -0.847 37.660 38.487 0.034 0.000 0.924 46 N HN 0.502 nan 8.380 nan 0.000 0.540 47 Q N 0.091 119.910 119.800 0.032 0.000 2.169 47 Q HA 0.267 4.609 4.340 0.002 0.000 0.234 47 Q C 1.452 177.476 176.000 0.040 0.000 0.980 47 Q CA -0.416 55.405 55.803 0.029 0.000 0.941 47 Q CB 0.751 29.507 28.738 0.030 0.000 1.199 47 Q HN 0.265 nan 8.270 nan 0.000 0.496 48 Q N 0.759 120.577 119.800 0.029 0.000 1.946 48 Q HA -0.049 4.292 4.340 0.002 0.000 0.199 48 Q C 1.901 177.939 176.000 0.063 0.000 0.979 48 Q CA 1.755 57.565 55.803 0.012 0.000 0.834 48 Q CB 0.051 28.778 28.738 -0.018 0.000 0.899 48 Q HN 0.547 nan 8.270 nan 0.000 0.431 49 R N -0.754 119.798 120.500 0.087 0.000 2.057 49 R HA 0.089 4.431 4.340 0.002 0.000 0.224 49 R C -0.077 176.350 176.300 0.211 0.000 1.136 49 R CA 0.553 56.753 56.100 0.167 0.000 0.968 49 R CB 0.259 30.619 30.300 0.100 0.000 0.863 49 R HN 0.216 nan 8.270 nan 0.000 0.433 50 I N 2.013 122.651 120.570 0.114 0.000 2.313 50 I HA 0.109 4.281 4.170 0.002 0.000 0.286 50 I C -0.271 175.866 176.117 0.035 0.000 1.091 50 I CA 0.026 61.361 61.300 0.058 0.000 1.216 50 I CB 0.595 38.635 38.000 0.066 0.000 1.434 50 I HN 0.042 nan 8.210 nan 0.000 0.487 51 S N 6.052 121.766 115.700 0.024 0.000 2.457 51 S HA 0.572 5.044 4.470 0.002 0.000 0.289 51 S C -0.450 174.102 174.600 -0.080 0.000 1.163 51 S CA -0.377 57.835 58.200 0.021 0.000 1.078 51 S CB 0.919 64.202 63.200 0.137 0.000 0.987 51 S HN 0.283 nan 8.310 nan 0.000 0.482 52 V N 6.274 126.163 119.914 -0.042 0.000 2.378 52 V HA 0.513 4.635 4.120 0.002 0.000 0.288 52 V C -0.649 175.483 176.094 0.064 0.000 1.016 52 V CA -0.576 61.694 62.300 -0.050 0.000 0.840 52 V CB 1.565 33.390 31.823 0.003 0.000 0.994 52 V HN 0.762 nan 8.190 nan 0.000 0.431 53 V N 4.456 124.425 119.914 0.093 0.000 2.483 53 V HA 0.376 4.497 4.120 0.002 0.000 0.297 53 V C -0.735 175.507 176.094 0.247 0.000 1.027 53 V CA -0.801 61.589 62.300 0.150 0.000 0.855 53 V CB 1.923 33.795 31.823 0.082 0.000 0.995 53 V HN 0.925 nan 8.190 nan 0.000 0.424 54 W N 5.376 126.723 121.300 0.079 0.000 2.266 54 W HA 0.303 4.964 4.660 0.002 0.000 0.317 54 W C 1.010 177.566 176.519 0.061 0.000 1.310 54 W CA 0.039 57.437 57.345 0.088 0.000 1.207 54 W CB 0.781 30.284 29.460 0.070 0.000 1.199 54 W HN 0.627 nan 8.180 nan 0.000 0.544 55 N N 2.672 121.203 118.700 -0.283 0.000 2.319 55 N HA -0.008 4.733 4.740 0.002 0.000 0.189 55 N C -0.500 174.672 175.510 -0.564 0.000 1.042 55 N CA 1.070 53.946 53.050 -0.289 0.000 0.879 55 N CB -0.061 38.304 38.487 -0.204 0.000 1.052 55 N HN 0.574 nan 8.380 nan 0.000 0.446 56 D N -1.425 118.399 120.400 -0.960 0.000 2.744 56 D HA 0.136 4.777 4.640 0.002 0.000 0.304 56 D C -0.139 175.249 176.300 -1.521 0.000 1.179 56 D CA -0.597 52.815 54.000 -0.980 0.000 1.024 56 D CB 0.489 41.038 40.800 -0.418 0.000 1.453 56 D HN -0.286 nan 8.370 nan 0.000 0.529 57 D N -1.130 118.852 120.400 -0.698 0.000 2.378 57 D HA -0.057 4.584 4.640 0.002 0.000 0.227 57 D C 0.125 176.379 176.300 -0.077 0.000 1.012 57 D CA 0.516 54.497 54.000 -0.032 0.000 0.905 57 D CB 0.102 41.096 40.800 0.323 0.000 0.895 57 D HN 0.333 nan 8.370 nan 0.000 0.532 58 D N -0.832 119.429 120.400 -0.232 0.000 2.301 58 D HA -0.006 4.635 4.640 0.002 0.000 0.206 58 D C 0.797 177.027 176.300 -0.115 0.000 0.979 58 D CA 0.382 54.311 54.000 -0.118 0.000 0.874 58 D CB 0.556 41.295 40.800 -0.101 0.000 0.968 58 D HN 0.179 nan 8.370 nan 0.000 0.510 59 S N -0.943 114.621 115.700 -0.228 0.000 2.638 59 S HA 0.554 5.025 4.470 0.002 0.000 0.274 59 S C -0.952 173.588 174.600 -0.100 0.000 1.157 59 S CA -0.772 57.364 58.200 -0.107 0.000 0.826 59 S CB 2.982 66.152 63.200 -0.051 0.000 1.139 59 S HN -0.082 nan 8.310 nan 0.000 0.474 60 S N 0.122 115.907 115.700 0.141 0.000 2.547 60 S HA 0.716 5.187 4.470 0.002 0.000 0.281 60 S C -1.259 173.622 174.600 0.469 0.000 1.118 60 S CA -0.396 58.009 58.200 0.341 0.000 0.947 60 S CB 1.628 65.153 63.200 0.543 0.000 1.053 60 S HN 0.833 nan 8.310 nan 0.000 0.482 61 T N 4.438 119.172 114.554 0.300 0.000 2.797 61 T HA 0.507 4.859 4.350 0.002 0.000 0.279 61 T C -0.851 173.814 174.700 -0.059 0.000 0.991 61 T CA -0.377 61.838 62.100 0.191 0.000 0.979 61 T CB 1.033 69.951 68.868 0.082 0.000 0.943 61 T HN 0.544 nan 8.240 nan 0.000 0.444 62 L N 3.959 124.995 121.223 -0.311 0.000 2.272 62 L HA 0.619 4.961 4.340 0.002 0.000 0.289 62 L C -0.384 176.318 176.870 -0.280 0.000 1.032 62 L CA 0.180 54.625 54.840 -0.659 0.000 0.810 62 L CB 1.069 42.208 42.059 -1.534 0.000 1.205 62 L HN 0.559 nan 8.230 nan 0.000 0.422 63 T N 6.637 121.030 114.554 -0.270 0.000 2.792 63 T HA 0.558 4.909 4.350 0.002 0.000 0.280 63 T C -0.074 174.410 174.700 -0.359 0.000 0.990 63 T CA -0.106 61.799 62.100 -0.324 0.000 0.960 63 T CB 0.907 69.459 68.868 -0.526 0.000 0.939 63 T HN 0.449 nan 8.240 nan 0.000 0.439 64 I N 4.016 124.402 120.570 -0.306 0.000 2.337 64 I HA 0.323 4.495 4.170 0.002 0.000 0.285 64 I C -0.656 175.348 176.117 -0.188 0.000 1.041 64 I CA -0.748 60.443 61.300 -0.182 0.000 1.199 64 I CB 0.471 38.414 38.000 -0.095 0.000 1.370 64 I HN 0.604 nan 8.210 nan 0.000 0.470 65 Y N 4.291 124.589 120.300 -0.003 0.000 2.307 65 Y HA 0.134 4.686 4.550 0.002 0.000 0.324 65 Y C 1.311 177.215 175.900 0.006 0.000 1.238 65 Y CA -0.274 57.825 58.100 -0.001 0.000 1.280 65 Y CB 0.592 39.046 38.460 -0.010 0.000 1.248 65 Y HN 0.581 nan 8.280 nan 0.000 0.508 66 N N 1.107 119.923 118.700 0.193 0.000 2.669 66 N HA -0.237 4.505 4.740 0.002 0.000 0.266 66 N C -0.763 174.793 175.510 0.077 0.000 1.024 66 N CA -0.160 52.952 53.050 0.104 0.000 0.766 66 N CB -0.363 38.175 38.487 0.085 0.000 0.898 66 N HN 0.775 nan 8.380 nan 0.000 0.548 67 A N 1.793 124.652 122.820 0.065 0.000 2.520 67 A HA 0.231 4.553 4.320 0.002 0.000 0.235 67 A C 0.475 178.088 177.584 0.049 0.000 1.065 67 A CA 0.600 52.674 52.037 0.061 0.000 0.764 67 A CB 0.287 19.325 19.000 0.063 0.000 1.002 67 A HN 0.824 nan 8.150 nan 0.000 0.502 68 N N -0.345 118.390 118.700 0.058 0.000 2.357 68 N HA 0.391 5.132 4.740 0.002 0.000 0.284 68 N C 0.516 176.061 175.510 0.059 0.000 1.236 68 N CA -0.336 52.742 53.050 0.046 0.000 0.774 68 N CB 0.722 39.234 38.487 0.042 0.000 1.534 68 N HN 0.666 nan 8.380 nan 0.000 0.478 69 I N -3.029 117.570 120.570 0.049 0.000 2.300 69 I HA -0.203 3.968 4.170 0.002 0.000 0.252 69 I C 0.077 176.230 176.117 0.060 0.000 1.119 69 I CA 1.659 62.992 61.300 0.056 0.000 1.384 69 I CB -0.253 37.773 38.000 0.042 0.000 1.062 69 I HN 0.356 nan 8.210 nan 0.000 0.426 70 D N 1.287 121.720 120.400 0.055 0.000 2.363 70 D HA -0.072 4.569 4.640 0.002 0.000 0.226 70 D C 1.201 177.544 176.300 0.072 0.000 1.020 70 D CA 0.628 54.658 54.000 0.051 0.000 0.892 70 D CB -0.167 40.658 40.800 0.041 0.000 0.900 70 D HN 0.557 nan 8.370 nan 0.000 0.531 71 D N 0.446 120.909 120.400 0.106 0.000 2.348 71 D HA 0.060 4.701 4.640 0.002 0.000 0.211 71 D C 0.936 177.373 176.300 0.228 0.000 0.998 71 D CA 0.083 54.191 54.000 0.180 0.000 0.873 71 D CB 0.330 41.237 40.800 0.178 0.000 0.925 71 D HN 0.045 nan 8.370 nan 0.000 0.524 72 A N 0.495 123.403 122.820 0.147 0.000 2.466 72 A HA 0.508 4.829 4.320 0.002 0.000 0.238 72 A C 1.003 178.637 177.584 0.083 0.000 1.074 72 A CA 0.862 52.982 52.037 0.138 0.000 0.774 72 A CB 0.285 19.342 19.000 0.095 0.000 1.015 72 A HN 0.292 nan 8.150 nan 0.000 0.498 73 G N -0.429 108.424 108.800 0.088 0.000 2.359 73 G HA2 0.262 4.223 3.960 0.002 0.000 0.303 73 G HA3 0.262 4.223 3.960 0.002 0.000 0.303 73 G C -0.885 174.023 174.900 0.013 0.000 1.293 73 G CA -0.597 44.499 45.100 -0.006 0.000 0.964 73 G HN 0.915 nan 8.290 nan 0.000 0.531 74 I N 1.285 121.824 120.570 -0.051 0.000 2.312 74 I HA 0.358 4.530 4.170 0.002 0.000 0.291 74 I C -0.416 175.673 176.117 -0.047 0.000 1.031 74 I CA -0.447 60.854 61.300 0.003 0.000 1.293 74 I CB 0.514 38.511 38.000 -0.006 0.000 1.403 74 I HN 0.354 nan 8.210 nan 0.000 0.484 75 Y N 6.213 126.535 120.300 0.036 0.000 2.376 75 Y HA 0.485 5.037 4.550 0.003 0.000 0.325 75 Y C 0.270 176.285 175.900 0.191 0.000 1.199 75 Y CA -0.642 57.545 58.100 0.146 0.000 1.206 75 Y CB 1.418 39.967 38.460 0.149 0.000 1.229 75 Y HN 0.447 nan 8.280 nan 0.000 0.480 76 K N 0.812 121.450 120.400 0.396 0.000 2.469 76 K HA 0.714 5.035 4.320 0.002 0.000 0.254 76 K C -1.859 174.813 176.600 0.120 0.000 0.939 76 K CA -0.788 55.620 56.287 0.201 0.000 0.812 76 K CB 1.808 34.362 32.500 0.091 0.000 1.301 76 K HN 0.684 nan 8.250 nan 0.000 0.433 77 c N 2.991 121.434 118.600 -0.261 0.000 2.298 77 c HA 0.634 5.205 4.570 0.002 0.000 0.323 77 c C -0.638 173.313 174.090 -0.232 0.000 1.284 77 c CA -0.209 55.755 56.329 -0.609 0.000 1.577 77 c CB 0.140 41.917 42.510 -1.223 0.000 2.249 77 c HN 0.577 nan 8.230 nan 0.000 0.497 78 V N 7.040 126.919 119.914 -0.058 0.000 2.459 78 V HA 0.529 4.651 4.120 0.002 0.000 0.295 78 V C -0.178 175.920 176.094 0.007 0.000 1.029 78 V CA -0.414 61.895 62.300 0.016 0.000 0.874 78 V CB 1.734 33.640 31.823 0.138 0.000 0.985 78 V HN 0.720 nan 8.190 nan 0.000 0.438 79 V N 3.571 123.480 119.914 -0.008 0.000 2.417 79 V HA 0.514 4.636 4.120 0.002 0.000 0.291 79 V C 0.132 176.240 176.094 0.022 0.000 1.024 79 V CA -0.295 62.012 62.300 0.010 0.000 0.861 79 V CB 1.917 33.739 31.823 -0.002 0.000 0.985 79 V HN 0.944 nan 8.190 nan 0.000 0.436 80 T N 4.364 118.940 114.554 0.038 0.000 2.791 80 T HA 0.663 5.014 4.350 0.002 0.000 0.288 80 T C 0.228 174.947 174.700 0.031 0.000 0.999 80 T CA -0.212 61.907 62.100 0.032 0.000 0.952 80 T CB 1.494 70.386 68.868 0.040 0.000 0.938 80 T HN 0.920 nan 8.240 nan 0.000 0.444 81 A N 2.197 125.031 122.820 0.023 0.000 2.332 81 A HA 0.361 4.683 4.320 0.002 0.000 0.258 81 A C 1.432 179.028 177.584 0.020 0.000 1.087 81 A CA -0.428 51.623 52.037 0.023 0.000 0.802 81 A CB 0.141 19.151 19.000 0.017 0.000 1.042 81 A HN 0.973 nan 8.150 nan 0.000 0.489 82 E N 0.058 120.270 120.200 0.021 0.000 2.233 82 E HA -0.249 4.103 4.350 0.002 0.000 0.199 82 E C 0.587 177.195 176.600 0.012 0.000 1.004 82 E CA 1.656 58.066 56.400 0.016 0.000 0.819 82 E CB 0.031 29.740 29.700 0.016 0.000 0.738 82 E HN 0.806 nan 8.360 nan 0.000 0.478 83 D N -1.856 118.551 120.400 0.011 0.000 2.328 83 D HA 0.027 4.669 4.640 0.002 0.000 0.221 83 D C 1.188 177.492 176.300 0.007 0.000 1.072 83 D CA 0.753 54.758 54.000 0.008 0.000 0.850 83 D CB 0.473 41.277 40.800 0.007 0.000 0.922 83 D HN 0.257 nan 8.370 nan 0.000 0.516 84 G N 0.919 109.725 108.800 0.009 0.000 2.176 84 G HA2 -0.289 3.672 3.960 0.002 0.000 0.253 84 G HA3 -0.289 3.672 3.960 0.002 0.000 0.253 84 G C 0.511 175.414 174.900 0.005 0.000 0.979 84 G CA 0.476 45.581 45.100 0.008 0.000 0.641 84 G HN 0.713 nan 8.290 nan 0.000 0.530 85 T N -0.749 113.807 114.554 0.004 0.000 2.901 85 T HA 0.607 4.959 4.350 0.002 0.000 0.301 85 T C -0.038 174.662 174.700 0.000 0.000 1.012 85 T CA 0.071 62.171 62.100 -0.000 0.000 1.135 85 T CB 1.822 70.690 68.868 -0.000 0.000 0.936 85 T HN 0.532 nan 8.240 nan 0.000 0.539 86 Q N 1.502 121.298 119.800 -0.007 0.000 2.387 86 Q HA 0.665 5.006 4.340 0.002 0.000 0.273 86 Q C -0.966 175.023 176.000 -0.018 0.000 1.089 86 Q CA -1.027 54.771 55.803 -0.010 0.000 0.824 86 Q CB 2.526 31.254 28.738 -0.015 0.000 1.367 86 Q HN 0.737 nan 8.270 nan 0.000 0.443 87 S N 0.851 116.539 115.700 -0.020 0.000 2.570 87 S HA 0.540 5.012 4.470 0.002 0.000 0.286 87 S C -1.269 173.306 174.600 -0.041 0.000 1.099 87 S CA -0.929 57.254 58.200 -0.028 0.000 0.913 87 S CB 1.808 64.995 63.200 -0.022 0.000 1.085 87 S HN 0.648 nan 8.310 nan 0.000 0.480 88 E N 0.088 120.258 120.200 -0.050 0.000 2.408 88 E HA 0.821 5.173 4.350 0.002 0.000 0.275 88 E C -1.463 175.098 176.600 -0.064 0.000 0.935 88 E CA -1.408 54.952 56.400 -0.066 0.000 0.775 88 E CB 1.904 31.563 29.700 -0.068 0.000 1.277 88 E HN 0.610 nan 8.360 nan 0.000 0.455 89 A N 1.017 123.785 122.820 -0.086 0.000 2.449 89 A HA 0.739 5.061 4.320 0.002 0.000 0.302 89 A C -0.560 176.992 177.584 -0.054 0.000 1.048 89 A CA -0.426 51.572 52.037 -0.064 0.000 0.708 89 A CB 1.842 20.797 19.000 -0.074 0.000 1.274 89 A HN 0.726 nan 8.150 nan 0.000 0.410 90 T N -1.657 112.890 114.554 -0.012 0.000 2.924 90 T HA 0.745 5.097 4.350 0.002 0.000 0.291 90 T C -0.990 173.733 174.700 0.040 0.000 1.045 90 T CA -0.812 61.303 62.100 0.025 0.000 1.015 90 T CB 1.535 70.412 68.868 0.016 0.000 1.103 90 T HN 1.744 nan 8.240 nan 0.000 0.496 91 V N 2.027 121.980 119.914 0.066 0.000 2.668 91 V HA 0.495 4.616 4.120 0.002 0.000 0.304 91 V C -0.837 175.254 176.094 -0.004 0.000 1.071 91 V CA -0.951 61.352 62.300 0.004 0.000 0.894 91 V CB 1.575 33.349 31.823 -0.081 0.000 1.008 91 V HN 1.093 nan 8.190 nan 0.000 0.425 92 N N 5.285 123.979 118.700 -0.010 0.000 2.408 92 N HA 0.393 5.134 4.740 0.002 0.000 0.257 92 N C -1.011 174.494 175.510 -0.008 0.000 1.064 92 N CA -0.302 52.754 53.050 0.011 0.000 0.952 92 N CB 1.377 39.870 38.487 0.011 0.000 1.093 92 N HN 0.522 nan 8.380 nan 0.000 0.490 93 V N 4.464 124.398 119.914 0.033 0.000 2.347 93 V HA 0.266 4.388 4.120 0.002 0.000 0.280 93 V C 0.028 176.177 176.094 0.092 0.000 1.021 93 V CA -0.627 61.693 62.300 0.033 0.000 0.847 93 V CB 1.117 32.941 31.823 0.002 0.000 0.990 93 V HN 0.588 nan 8.190 nan 0.000 0.444 94 K N 5.060 125.509 120.400 0.082 0.000 2.130 94 K HA 0.647 4.969 4.320 0.002 0.000 0.268 94 K C -0.978 175.711 176.600 0.149 0.000 0.983 94 K CA -0.707 55.630 56.287 0.085 0.000 0.893 94 K CB 1.755 34.270 32.500 0.025 0.000 1.066 94 K HN 0.387 nan 8.250 nan 0.000 0.450 95 I N 3.990 124.663 120.570 0.171 0.000 2.530 95 I HA 0.486 4.658 4.170 0.002 0.000 0.297 95 I C -0.266 176.043 176.117 0.320 0.000 1.011 95 I CA -0.662 60.775 61.300 0.228 0.000 1.107 95 I CB 0.950 39.038 38.000 0.145 0.000 1.285 95 I HN 0.688 nan 8.210 nan 0.000 0.436 96 F N 3.070 123.033 119.950 0.022 0.000 2.789 96 F HA 0.661 5.189 4.527 0.003 0.000 0.319 96 F C -1.246 174.558 175.800 0.006 0.000 1.168 96 F CA -1.102 56.905 58.000 0.012 0.000 0.934 96 F CB 1.816 40.821 39.000 0.008 0.000 1.375 96 F HN 0.311 nan 8.300 nan 0.000 0.480 97 Q N 2.912 122.491 119.800 -0.369 0.000 2.381 97 Q HA 0.301 4.642 4.340 0.002 0.000 0.263 97 Q C -1.103 174.567 176.000 -0.549 0.000 1.030 97 Q CA -0.744 54.778 55.803 -0.469 0.000 0.772 97 Q CB 1.423 30.051 28.738 -0.184 0.000 1.232 97 Q HN 0.669 nan 8.270 nan 0.000 0.476 98 K N 2.529 122.451 120.400 -0.797 0.000 2.380 98 K HA 0.138 4.460 4.320 0.002 0.000 0.267 98 K C -0.346 176.135 176.600 -0.198 0.000 0.990 98 K CA -0.735 55.317 56.287 -0.392 0.000 0.946 98 K CB 0.448 32.771 32.500 -0.294 0.000 0.937 98 K HN 0.567 nan 8.250 nan 0.000 0.491 99 L N 4.973 126.133 121.223 -0.105 0.000 2.654 99 L HA 0.047 4.389 4.340 0.002 0.000 0.271 99 L C -0.356 176.386 176.870 -0.214 0.000 1.169 99 L CA 1.091 55.839 54.840 -0.154 0.000 0.947 99 L CB -0.346 41.642 42.059 -0.118 0.000 1.232 99 L HN 0.869 nan 8.230 nan 0.000 0.486 100 M N 3.216 122.650 119.600 -0.276 0.000 2.622 100 M HA 0.517 4.998 4.480 0.002 0.000 0.276 100 M C -1.522 174.556 176.300 -0.369 0.000 1.265 100 M CA -0.762 54.385 55.300 -0.254 0.000 0.850 100 M CB 1.789 34.325 32.600 -0.107 0.000 1.720 100 M HN 0.197 nan 8.290 nan 0.000 0.465 101 F N 1.639 121.568 119.950 -0.035 0.000 2.411 101 F HA 0.428 4.957 4.527 0.003 0.000 0.350 101 F C 1.182 176.979 175.800 -0.004 0.000 1.114 101 F CA -0.223 57.769 58.000 -0.013 0.000 1.135 101 F CB 1.446 40.435 39.000 -0.018 0.000 1.120 101 F HN 0.758 nan 8.300 nan 0.000 0.495 102 K N 1.862 122.348 120.400 0.144 0.000 2.214 102 K HA 0.062 4.383 4.320 0.002 0.000 0.201 102 K C -0.110 176.555 176.600 0.110 0.000 1.049 102 K CA 0.527 56.872 56.287 0.096 0.000 0.978 102 K CB 0.275 32.811 32.500 0.061 0.000 0.842 102 K HN 0.633 nan 8.250 nan 0.000 0.474 103 N N -0.327 118.458 118.700 0.142 0.000 2.549 103 N HA 0.308 5.049 4.740 0.002 0.000 0.290 103 N C -2.017 173.570 175.510 0.130 0.000 1.122 103 N CA -0.348 52.767 53.050 0.110 0.000 0.885 103 N CB 2.152 40.692 38.487 0.088 0.000 1.455 103 N HN 0.128 nan 8.380 nan 0.000 0.521 104 A N 3.709 126.588 122.820 0.098 0.000 3.422 104 A HA 0.402 4.723 4.320 0.002 0.000 0.271 104 A C -2.748 174.854 177.584 0.031 0.000 1.104 104 A CA -0.835 51.250 52.037 0.080 0.000 0.899 104 A CB 0.254 19.293 19.000 0.065 0.000 1.309 104 A HN 0.490 nan 8.150 nan 0.000 0.580 105 P HA 0.343 nan 4.420 nan 0.000 0.269 105 P C -0.085 177.224 177.300 0.014 0.000 1.209 105 P CA 0.534 63.638 63.100 0.007 0.000 0.776 105 P CB 1.217 32.911 31.700 -0.010 0.000 0.876 106 T N 1.803 116.362 114.554 0.009 0.000 2.952 106 T HA 0.537 4.888 4.350 0.002 0.000 0.305 106 T C -2.604 172.102 174.700 0.011 0.000 1.064 106 T CA -1.533 60.580 62.100 0.022 0.000 1.008 106 T CB 0.854 69.743 68.868 0.036 0.000 1.078 106 T HN 0.309 nan 8.240 nan 0.000 0.459 107 P HA 0.459 nan 4.420 nan 0.000 0.279 107 P C -1.185 176.098 177.300 -0.029 0.000 1.276 107 P CA -0.652 62.460 63.100 0.020 0.000 0.801 107 P CB 0.915 32.632 31.700 0.029 0.000 1.127 108 Q N -0.081 119.696 119.800 -0.039 0.000 2.340 108 Q HA 0.361 4.702 4.340 0.002 0.000 0.268 108 Q C -0.663 175.106 176.000 -0.386 0.000 1.031 108 Q CA -0.493 55.191 55.803 -0.198 0.000 0.804 108 Q CB 2.434 31.138 28.738 -0.057 0.000 1.286 108 Q HN 0.406 nan 8.270 nan 0.000 0.448 109 E N 2.042 121.831 120.200 -0.685 0.000 2.227 109 E HA 0.616 4.967 4.350 0.002 0.000 0.268 109 E C -1.163 174.792 176.600 -1.075 0.000 0.907 109 E CA -0.491 55.548 56.400 -0.601 0.000 0.786 109 E CB 1.621 31.165 29.700 -0.260 0.000 1.191 109 E HN 0.304 nan 8.360 nan 0.000 0.411 110 F N 0.455 120.391 119.950 -0.024 0.000 2.613 110 F HA 0.355 4.884 4.527 0.003 0.000 0.310 110 F C -0.080 175.709 175.800 -0.017 0.000 1.085 110 F CA -1.130 56.846 58.000 -0.040 0.000 0.945 110 F CB 1.613 40.565 39.000 -0.079 0.000 1.298 110 F HN 0.151 nan 8.300 nan 0.000 0.455 111 K N 1.699 122.190 120.400 0.153 0.000 2.234 111 K HA 0.185 4.507 4.320 0.002 0.000 0.282 111 K C -0.091 176.558 176.600 0.081 0.000 1.039 111 K CA -0.402 55.939 56.287 0.089 0.000 0.928 111 K CB 0.958 33.489 32.500 0.052 0.000 1.039 111 K HN 0.794 nan 8.250 nan 0.000 0.470 112 E N 2.571 122.810 120.200 0.064 0.000 2.608 112 E HA -0.133 4.218 4.350 0.002 0.000 0.259 112 E C 0.620 177.227 176.600 0.011 0.000 0.951 112 E CA 1.576 57.996 56.400 0.034 0.000 0.945 112 E CB 0.098 29.817 29.700 0.032 0.000 0.916 112 E HN 0.894 nan 8.360 nan 0.000 0.477 113 G N 3.272 112.063 108.800 -0.015 0.000 2.268 113 G HA2 -0.343 3.619 3.960 0.002 0.000 0.240 113 G HA3 -0.343 3.619 3.960 0.002 0.000 0.240 113 G C 0.182 175.057 174.900 -0.041 0.000 1.010 113 G CA 0.489 45.572 45.100 -0.028 0.000 0.618 113 G HN 0.736 nan 8.290 nan 0.000 0.516 114 E N 1.115 121.298 120.200 -0.028 0.000 2.369 114 E HA 0.483 4.835 4.350 0.002 0.000 0.255 114 E C -1.086 175.457 176.600 -0.095 0.000 1.172 114 E CA -0.505 55.874 56.400 -0.035 0.000 0.932 114 E CB 0.698 30.405 29.700 0.011 0.000 1.040 114 E HN 0.135 nan 8.360 nan 0.000 0.454 115 D N 0.565 120.903 120.400 -0.103 0.000 2.317 115 D HA 0.305 4.946 4.640 0.002 0.000 0.252 115 D C -0.703 175.458 176.300 -0.232 0.000 1.174 115 D CA -0.028 53.866 54.000 -0.176 0.000 0.866 115 D CB 1.363 42.082 40.800 -0.135 0.000 1.127 115 D HN 0.555 nan 8.370 nan 0.000 0.467 116 A N 2.395 124.945 122.820 -0.450 0.000 2.301 116 A HA 0.534 4.855 4.320 0.002 0.000 0.312 116 A C -0.309 176.877 177.584 -0.663 0.000 1.182 116 A CA -0.601 50.948 52.037 -0.813 0.000 0.826 116 A CB 0.955 18.952 19.000 -1.672 0.000 1.134 116 A HN 0.362 nan 8.150 nan 0.000 0.501 117 V N 4.308 123.974 119.914 -0.413 0.000 2.407 117 V HA 0.289 4.410 4.120 0.002 0.000 0.291 117 V C -0.337 175.657 176.094 -0.168 0.000 1.018 117 V CA -0.150 62.007 62.300 -0.238 0.000 0.842 117 V CB 1.279 33.087 31.823 -0.026 0.000 0.996 117 V HN 0.749 nan 8.190 nan 0.000 0.426 118 I N 5.404 125.780 120.570 -0.324 0.000 2.312 118 I HA 0.295 4.467 4.170 0.002 0.000 0.291 118 I C -0.060 175.917 176.117 -0.233 0.000 1.031 118 I CA -0.504 60.665 61.300 -0.218 0.000 1.293 118 I CB 1.468 39.185 38.000 -0.472 0.000 1.403 118 I HN 0.262 nan 8.210 nan 0.000 0.484 119 V N 6.262 126.024 119.914 -0.254 0.000 2.461 119 V HA 0.138 4.259 4.120 0.002 0.000 0.275 119 V C -0.053 175.953 176.094 -0.147 0.000 1.047 119 V CA -0.212 61.708 62.300 -0.633 0.000 0.955 119 V CB 1.276 32.775 31.823 -0.539 0.000 0.988 119 V HN 0.885 nan 8.190 nan 0.000 0.471 120 c N 5.232 123.825 118.600 -0.011 0.000 2.781 120 c HA 0.419 4.990 4.570 0.002 0.000 0.348 120 c C -0.922 173.429 174.090 0.436 0.000 1.051 120 c CA -0.790 55.737 56.329 0.330 0.000 1.347 120 c CB 0.080 42.872 42.510 0.470 0.000 1.846 120 c HN 0.886 nan 8.230 nan 0.000 0.473 121 D N 4.587 125.191 120.400 0.341 0.000 2.329 121 D HA 0.442 5.084 4.640 0.002 0.000 0.232 121 D C 0.247 176.647 176.300 0.167 0.000 1.088 121 D CA 0.270 54.446 54.000 0.293 0.000 0.835 121 D CB 2.011 42.952 40.800 0.235 0.000 1.078 121 D HN 0.610 nan 8.370 nan 0.000 0.495 122 V N -0.113 119.835 119.914 0.057 0.000 2.994 122 V HA 0.843 4.965 4.120 0.002 0.000 0.318 122 V C -0.041 175.996 176.094 -0.095 0.000 1.085 122 V CA -0.841 61.374 62.300 -0.142 0.000 0.998 122 V CB 1.855 33.506 31.823 -0.287 0.000 1.063 122 V HN 0.287 nan 8.190 nan 0.000 0.447 123 V N -0.020 119.806 119.914 -0.147 0.000 2.841 123 V HA 1.043 5.165 4.120 0.002 0.000 0.310 123 V C -0.413 175.609 176.094 -0.121 0.000 1.090 123 V CA 0.163 62.404 62.300 -0.098 0.000 0.930 123 V CB 1.043 32.820 31.823 -0.076 0.000 1.014 123 V HN 2.040 nan 8.190 nan 0.000 0.425 124 S N 1.249 116.902 115.700 -0.079 0.000 2.580 124 S HA 0.440 4.911 4.470 0.002 0.000 0.281 124 S C 0.271 174.863 174.600 -0.012 0.000 1.129 124 S CA 0.005 58.169 58.200 -0.059 0.000 0.862 124 S CB 1.118 64.288 63.200 -0.050 0.000 1.090 124 S HN 0.950 nan 8.310 nan 0.000 0.451 125 S N 0.823 116.542 115.700 0.031 0.000 2.356 125 S HA 0.100 4.571 4.470 0.002 0.000 0.223 125 S C 0.810 175.443 174.600 0.056 0.000 1.032 125 S CA 0.840 59.081 58.200 0.067 0.000 1.005 125 S CB -0.547 62.749 63.200 0.160 0.000 0.867 125 S HN 0.606 nan 8.310 nan 0.000 0.449 126 L N 2.990 124.251 121.223 0.064 0.000 2.334 126 L HA 0.335 4.677 4.340 0.002 0.000 0.277 126 L C -2.391 174.491 176.870 0.021 0.000 1.075 126 L CA -2.439 52.425 54.840 0.041 0.000 0.804 126 L CB 0.389 42.475 42.059 0.045 0.000 1.174 126 L HN 0.011 nan 8.230 nan 0.000 0.438 127 P HA 0.142 nan 4.420 nan 0.000 0.267 127 P C -2.557 174.745 177.300 0.003 0.000 1.205 127 P CA -0.919 62.185 63.100 0.006 0.000 0.765 127 P CB -0.137 31.568 31.700 0.008 0.000 0.828 128 P HA 0.300 nan 4.420 nan 0.000 0.281 128 P C -0.481 176.820 177.300 0.002 0.000 1.249 128 P CA -0.154 62.938 63.100 -0.013 0.000 0.810 128 P CB 0.679 32.353 31.700 -0.042 0.000 1.008 129 T N 2.892 117.450 114.554 0.006 0.000 2.771 129 T HA 0.469 4.821 4.350 0.002 0.000 0.281 129 T C -0.129 174.581 174.700 0.016 0.000 0.982 129 T CA -0.266 61.847 62.100 0.020 0.000 0.978 129 T CB 0.112 68.995 68.868 0.024 0.000 0.930 129 T HN 0.146 nan 8.240 nan 0.000 0.447 130 I N 4.613 125.202 120.570 0.032 0.000 2.377 130 I HA 0.496 4.668 4.170 0.002 0.000 0.293 130 I C -0.416 175.714 176.117 0.022 0.000 0.987 130 I CA -0.872 60.431 61.300 0.005 0.000 1.185 130 I CB 1.571 39.588 38.000 0.029 0.000 1.341 130 I HN 0.545 nan 8.210 nan 0.000 0.455 131 I N 5.328 125.871 120.570 -0.044 0.000 2.466 131 I HA 0.299 4.470 4.170 0.002 0.000 0.289 131 I C -0.969 175.117 176.117 -0.051 0.000 1.026 131 I CA -0.261 61.053 61.300 0.024 0.000 1.078 131 I CB 1.597 39.620 38.000 0.039 0.000 1.249 131 I HN 0.380 nan 8.210 nan 0.000 0.429 132 W N 6.055 127.433 121.300 0.129 0.000 2.361 132 W HA 0.589 5.250 4.660 0.002 0.000 0.309 132 W C -0.144 176.455 176.519 0.133 0.000 1.122 132 W CA -0.448 56.992 57.345 0.159 0.000 1.208 132 W CB 1.243 30.818 29.460 0.191 0.000 1.246 132 W HN 0.193 nan 8.180 nan 0.000 0.490 133 K N 2.850 123.443 120.400 0.323 0.000 2.324 133 K HA 0.358 4.679 4.320 0.002 0.000 0.253 133 K C -1.202 175.501 176.600 0.170 0.000 0.932 133 K CA -0.968 55.428 56.287 0.182 0.000 0.799 133 K CB 2.278 34.805 32.500 0.045 0.000 1.154 133 K HN 0.530 nan 8.250 nan 0.000 0.425 134 H N 3.078 122.101 119.070 -0.079 0.000 2.609 134 H HA 0.087 4.645 4.556 0.002 0.000 0.344 134 H C -0.426 174.776 175.328 -0.209 0.000 1.040 134 H CA -0.607 55.267 56.048 -0.291 0.000 1.216 134 H CB 1.011 30.497 29.762 -0.459 0.000 1.529 134 H HN 0.726 nan 8.280 nan 0.000 0.519 135 K N 3.061 123.294 120.400 -0.279 0.000 3.016 135 K HA -0.270 4.051 4.320 0.002 0.000 0.262 135 K C 0.662 177.153 176.600 -0.183 0.000 1.043 135 K CA 1.554 57.660 56.287 -0.301 0.000 0.761 135 K CB -2.182 30.025 32.500 -0.489 0.000 1.230 135 K HN 1.017 nan 8.250 nan 0.000 0.485 136 G N -0.731 107.993 108.800 -0.126 0.000 2.308 136 G HA2 -0.282 3.679 3.960 0.002 0.000 0.221 136 G HA3 -0.282 3.679 3.960 0.002 0.000 0.221 136 G C 0.375 175.232 174.900 -0.071 0.000 1.032 136 G CA 0.167 45.209 45.100 -0.098 0.000 0.623 136 G HN 0.331 nan 8.290 nan 0.000 0.506 137 R N 1.022 121.478 120.500 -0.073 0.000 2.668 137 R HA 0.453 4.795 4.340 0.002 0.000 0.268 137 R C -0.725 175.575 176.300 -0.001 0.000 1.232 137 R CA -0.051 56.021 56.100 -0.046 0.000 1.166 137 R CB 0.060 30.319 30.300 -0.069 0.000 1.179 137 R HN 0.357 nan 8.270 nan 0.000 0.606 138 D N 1.010 121.417 120.400 0.011 0.000 2.440 138 D HA 0.053 4.694 4.640 0.002 0.000 0.239 138 D C 1.185 177.510 176.300 0.043 0.000 1.084 138 D CA -0.374 53.661 54.000 0.057 0.000 0.843 138 D CB 1.514 42.345 40.800 0.051 0.000 1.097 138 D HN 0.267 nan 8.370 nan 0.000 0.531 139 V N 2.963 122.928 119.914 0.085 0.000 2.944 139 V HA -0.178 3.943 4.120 0.002 0.000 0.265 139 V C 1.687 177.773 176.094 -0.013 0.000 1.125 139 V CA 0.881 63.172 62.300 -0.016 0.000 1.145 139 V CB -0.673 31.196 31.823 0.077 0.000 0.725 139 V HN 0.525 nan 8.190 nan 0.000 0.510 140 I N 0.112 120.722 120.570 0.066 0.000 2.270 140 I HA -0.013 4.158 4.170 0.002 0.000 0.239 140 I C 2.434 178.570 176.117 0.031 0.000 1.080 140 I CA 1.260 62.601 61.300 0.068 0.000 1.383 140 I CB -0.974 37.083 38.000 0.095 0.000 1.097 140 I HN 0.315 nan 8.210 nan 0.000 0.420 141 L N 1.345 122.582 121.223 0.023 0.000 2.651 141 L HA -0.185 4.157 4.340 0.002 0.000 0.236 141 L C 2.291 179.156 176.870 -0.009 0.000 1.173 141 L CA 0.867 55.712 54.840 0.009 0.000 0.843 141 L CB -0.494 41.570 42.059 0.008 0.000 0.964 141 L HN 0.438 nan 8.230 nan 0.000 0.454 142 K N -0.242 120.141 120.400 -0.028 0.000 2.308 142 K HA -0.040 4.281 4.320 0.002 0.000 0.197 142 K C 0.697 177.283 176.600 -0.023 0.000 1.049 142 K CA -0.237 56.022 56.287 -0.045 0.000 0.991 142 K CB 0.138 32.578 32.500 -0.100 0.000 0.836 142 K HN -0.166 nan 8.250 nan 0.000 0.500 143 K N 2.637 123.035 120.400 -0.004 0.000 4.868 143 K HA -0.155 4.166 4.320 0.002 0.000 0.314 143 K C -1.592 175.032 176.600 0.040 0.000 0.932 143 K CA 0.857 57.161 56.287 0.029 0.000 0.998 143 K CB -1.791 30.725 32.500 0.026 0.000 1.704 143 K HN 0.587 nan 8.250 nan 0.000 0.426 144 D N 2.841 123.285 120.400 0.073 0.000 2.472 144 D HA 0.163 4.804 4.640 0.002 0.000 0.234 144 D C 1.413 177.845 176.300 0.219 0.000 1.088 144 D CA 0.124 54.207 54.000 0.138 0.000 0.882 144 D CB 0.744 41.642 40.800 0.163 0.000 1.037 144 D HN 0.220 nan 8.370 nan 0.000 0.520 145 V N 3.090 123.079 119.914 0.125 0.000 2.571 145 V HA -0.319 3.802 4.120 0.002 0.000 0.264 145 V C 1.877 178.019 176.094 0.080 0.000 1.121 145 V CA 1.530 63.884 62.300 0.089 0.000 1.127 145 V CB -0.897 30.954 31.823 0.048 0.000 0.695 145 V HN 0.438 nan 8.190 nan 0.000 0.477 146 R N -0.863 119.702 120.500 0.108 0.000 2.236 146 R HA 0.207 4.548 4.340 0.002 0.000 0.208 146 R C 0.094 176.270 176.300 -0.208 0.000 1.036 146 R CA 0.434 56.494 56.100 -0.066 0.000 1.001 146 R CB -0.098 30.117 30.300 -0.142 0.000 0.896 146 R HN 0.565 nan 8.270 nan 0.000 0.464 147 F N 0.927 120.847 119.950 -0.051 0.000 2.410 147 F HA 0.436 4.964 4.527 0.002 0.000 0.349 147 F C 0.179 175.948 175.800 -0.052 0.000 1.117 147 F CA -0.583 57.377 58.000 -0.067 0.000 1.104 147 F CB 0.930 39.916 39.000 -0.024 0.000 1.122 147 F HN -0.225 nan 8.300 nan 0.000 0.483 148 I N 3.348 123.937 120.570 0.032 0.000 2.656 148 I HA 0.312 4.484 4.170 0.002 0.000 0.292 148 I C -1.222 174.893 176.117 -0.004 0.000 1.144 148 I CA -1.019 60.294 61.300 0.022 0.000 1.038 148 I CB 2.376 40.367 38.000 -0.015 0.000 1.244 148 I HN 0.080 nan 8.210 nan 0.000 0.420 149 V N 6.399 126.348 119.914 0.057 0.000 2.364 149 V HA 0.355 4.477 4.120 0.002 0.000 0.272 149 V C 0.415 176.551 176.094 0.071 0.000 1.036 149 V CA -0.400 61.957 62.300 0.095 0.000 0.880 149 V CB 1.100 33.050 31.823 0.211 0.000 0.991 149 V HN 0.460 nan 8.190 nan 0.000 0.460 150 L N 3.675 124.930 121.223 0.053 0.000 2.479 150 L HA 0.224 4.565 4.340 0.002 0.000 0.248 150 L C 1.997 178.872 176.870 0.008 0.000 1.205 150 L CA 0.204 55.054 54.840 0.017 0.000 0.817 150 L CB 0.612 42.668 42.059 -0.006 0.000 1.162 150 L HN 0.800 nan 8.230 nan 0.000 0.486 151 S N 0.127 115.813 115.700 -0.023 0.000 2.400 151 S HA -0.187 4.284 4.470 0.002 0.000 0.232 151 S C 1.179 175.739 174.600 -0.067 0.000 1.025 151 S CA 1.414 59.595 58.200 -0.030 0.000 0.993 151 S CB -0.715 62.464 63.200 -0.035 0.000 0.808 151 S HN 0.860 nan 8.310 nan 0.000 0.478 152 N N 1.579 120.184 118.700 -0.160 0.000 2.383 152 N HA 0.107 4.848 4.740 0.002 0.000 0.192 152 N C 0.092 175.471 175.510 -0.218 0.000 1.141 152 N CA 0.374 53.250 53.050 -0.290 0.000 0.851 152 N CB -0.733 37.374 38.487 -0.634 0.000 0.976 152 N HN 0.361 nan 8.380 nan 0.000 0.465 153 N N -1.520 117.175 118.700 -0.008 0.000 2.948 153 N HA -0.206 4.535 4.740 0.002 0.000 0.239 153 N C -1.063 174.776 175.510 0.549 0.000 0.954 153 N CA 0.544 53.733 53.050 0.233 0.000 0.941 153 N CB -1.657 36.958 38.487 0.213 0.000 1.101 153 N HN 0.563 nan 8.380 nan 0.000 0.579 154 Y N 0.271 120.721 120.300 0.250 0.000 2.314 154 Y HA 0.261 4.813 4.550 0.003 0.000 0.334 154 Y C 1.102 176.951 175.900 -0.086 0.000 1.266 154 Y CA -1.018 57.200 58.100 0.197 0.000 1.391 154 Y CB 0.588 39.089 38.460 0.068 0.000 1.306 154 Y HN -0.043 nan 8.280 nan 0.000 0.558 155 L N 3.244 124.197 121.223 -0.451 0.000 2.264 155 L HA 0.233 4.574 4.340 0.002 0.000 0.289 155 L C -0.477 176.081 176.870 -0.520 0.000 1.044 155 L CA -0.265 54.077 54.840 -0.829 0.000 0.807 155 L CB 1.132 42.153 42.059 -1.729 0.000 1.192 155 L HN 0.596 nan 8.230 nan 0.000 0.425 156 Q N 5.325 124.913 119.800 -0.354 0.000 2.290 156 Q HA 0.508 4.849 4.340 0.002 0.000 0.259 156 Q C -1.383 174.339 176.000 -0.462 0.000 0.941 156 Q CA -0.451 55.148 55.803 -0.340 0.000 0.912 156 Q CB 1.138 29.756 28.738 -0.200 0.000 1.244 156 Q HN 0.773 nan 8.270 nan 0.000 0.441 157 I N 4.923 125.135 120.570 -0.596 0.000 2.464 157 I HA 0.361 4.533 4.170 0.002 0.000 0.277 157 I C -0.148 175.633 176.117 -0.561 0.000 1.040 157 I CA -0.565 60.265 61.300 -0.783 0.000 1.153 157 I CB 1.106 38.549 38.000 -0.929 0.000 1.274 157 I HN 0.503 nan 8.210 nan 0.000 0.469 158 R N 3.601 123.841 120.500 -0.433 0.000 2.594 158 R HA 0.291 4.632 4.340 0.002 0.000 0.272 158 R C 0.982 177.136 176.300 -0.244 0.000 1.074 158 R CA 0.205 56.138 56.100 -0.278 0.000 1.105 158 R CB 0.513 30.700 30.300 -0.188 0.000 1.008 158 R HN 0.874 nan 8.270 nan 0.000 0.472 159 G N 3.159 111.855 108.800 -0.173 0.000 2.393 159 G HA2 -0.294 3.668 3.960 0.002 0.000 0.299 159 G HA3 -0.294 3.668 3.960 0.002 0.000 0.299 159 G C 0.225 175.037 174.900 -0.146 0.000 0.990 159 G CA 0.060 45.084 45.100 -0.125 0.000 1.118 159 G HN 0.682 nan 8.290 nan 0.000 0.513 160 I N -0.431 120.023 120.570 -0.193 0.000 2.826 160 I HA 0.162 4.333 4.170 0.002 0.000 0.295 160 I C 0.854 176.916 176.117 -0.092 0.000 1.213 160 I CA 0.495 61.676 61.300 -0.198 0.000 1.436 160 I CB 0.212 38.053 38.000 -0.263 0.000 1.348 160 I HN 0.283 nan 8.210 nan 0.000 0.570 161 K N 5.872 126.236 120.400 -0.060 0.000 2.166 161 K HA 0.223 4.544 4.320 0.002 0.000 0.245 161 K C 0.477 177.078 176.600 0.003 0.000 0.967 161 K CA -0.875 55.403 56.287 -0.014 0.000 0.863 161 K CB 1.584 34.090 32.500 0.009 0.000 1.107 161 K HN 0.331 nan 8.250 nan 0.000 0.436 162 K N 0.849 121.250 120.400 0.002 0.000 2.152 162 K HA -0.127 4.195 4.320 0.002 0.000 0.206 162 K C 1.453 178.054 176.600 0.001 0.000 1.048 162 K CA 2.075 58.355 56.287 -0.013 0.000 0.933 162 K CB -0.481 32.000 32.500 -0.031 0.000 0.721 162 K HN 0.766 nan 8.250 nan 0.000 0.447 163 T N -2.051 112.518 114.554 0.025 0.000 3.160 163 T HA 0.032 4.384 4.350 0.002 0.000 0.257 163 T C 0.796 175.564 174.700 0.115 0.000 1.147 163 T CA 0.558 62.690 62.100 0.053 0.000 1.064 163 T CB -0.042 68.857 68.868 0.051 0.000 0.949 163 T HN 0.073 nan 8.240 nan 0.000 0.526 164 D N 1.752 122.222 120.400 0.116 0.000 2.354 164 D HA 0.053 4.694 4.640 0.002 0.000 0.209 164 D C 1.032 177.464 176.300 0.219 0.000 1.015 164 D CA 0.149 54.267 54.000 0.197 0.000 0.867 164 D CB 0.143 41.004 40.800 0.102 0.000 0.933 164 D HN 0.798 nan 8.370 nan 0.000 0.520 165 E N 0.455 120.742 120.200 0.144 0.000 2.428 165 E HA 0.374 4.726 4.350 0.002 0.000 0.257 165 E C 0.775 177.502 176.600 0.211 0.000 1.197 165 E CA -0.399 56.100 56.400 0.165 0.000 0.974 165 E CB 0.813 30.559 29.700 0.077 0.000 0.976 165 E HN 0.027 nan 8.360 nan 0.000 0.463 166 G N 0.171 109.101 108.800 0.216 0.000 2.302 166 G HA2 0.110 4.072 3.960 0.002 0.000 0.276 166 G HA3 0.110 4.072 3.960 0.002 0.000 0.276 166 G C -0.841 174.175 174.900 0.193 0.000 1.316 166 G CA -0.409 44.803 45.100 0.187 0.000 0.988 166 G HN 0.925 nan 8.290 nan 0.000 0.479 167 T N -1.661 112.965 114.554 0.120 0.000 2.837 167 T HA 0.699 5.050 4.350 0.002 0.000 0.285 167 T C -1.059 173.663 174.700 0.038 0.000 0.984 167 T CA -0.371 61.812 62.100 0.137 0.000 1.049 167 T CB 1.627 70.551 68.868 0.093 0.000 0.947 167 T HN 0.625 nan 8.240 nan 0.000 0.472 168 Y N 0.995 121.382 120.300 0.145 0.000 2.376 168 Y HA 0.547 5.098 4.550 0.002 0.000 0.340 168 Y C 0.488 176.551 175.900 0.271 0.000 0.965 168 Y CA -1.224 57.009 58.100 0.222 0.000 1.078 168 Y CB 2.027 40.627 38.460 0.234 0.000 1.193 168 Y HN 0.706 nan 8.280 nan 0.000 0.452 169 R N 2.595 123.285 120.500 0.317 0.000 2.294 169 R HA 0.577 4.918 4.340 0.002 0.000 0.319 169 R C -1.311 174.957 176.300 -0.053 0.000 0.984 169 R CA -0.405 55.762 56.100 0.113 0.000 0.861 169 R CB 0.675 30.947 30.300 -0.046 0.000 1.104 169 R HN 0.834 nan 8.270 nan 0.000 0.451 170 c N 4.938 123.358 118.600 -0.299 0.000 2.239 170 c HA 0.362 4.934 4.570 0.002 0.000 0.325 170 c C -0.247 173.734 174.090 -0.181 0.000 1.231 170 c CA -0.346 55.512 56.329 -0.785 0.000 1.652 170 c CB -0.151 41.852 42.510 -0.844 0.000 2.284 170 c HN 0.930 nan 8.230 nan 0.000 0.499 171 E N 3.931 124.033 120.200 -0.163 0.000 2.145 171 E HA 0.578 4.929 4.350 0.002 0.000 0.270 171 E C -0.058 176.562 176.600 0.034 0.000 0.906 171 E CA -0.283 56.158 56.400 0.068 0.000 0.761 171 E CB 1.481 31.214 29.700 0.055 0.000 1.116 171 E HN 0.911 nan 8.360 nan 0.000 0.408 172 G N 4.052 112.907 108.800 0.090 0.000 2.379 172 G HA2 0.509 4.470 3.960 0.002 0.000 0.327 172 G HA3 0.509 4.470 3.960 0.002 0.000 0.327 172 G C -0.724 174.183 174.900 0.013 0.000 1.145 172 G CA -0.577 44.520 45.100 -0.005 0.000 0.905 172 G HN 0.468 nan 8.290 nan 0.000 0.466 173 R N 1.314 121.817 120.500 0.006 0.000 2.686 173 R HA 0.487 4.829 4.340 0.002 0.000 0.283 173 R C -1.071 175.234 176.300 0.009 0.000 0.978 173 R CA -0.816 55.294 56.100 0.017 0.000 0.897 173 R CB 2.694 33.010 30.300 0.026 0.000 1.192 173 R HN 0.410 nan 8.270 nan 0.000 0.457 174 I N 3.969 124.548 120.570 0.015 0.000 2.466 174 I HA 0.048 4.220 4.170 0.002 0.000 0.279 174 I C 0.965 177.093 176.117 0.018 0.000 1.033 174 I CA -0.383 60.927 61.300 0.017 0.000 1.123 174 I CB 1.829 39.844 38.000 0.025 0.000 1.237 174 I HN 0.526 nan 8.210 nan 0.000 0.460 175 L N 6.720 127.952 121.223 0.016 0.000 2.013 175 L HA -0.193 4.148 4.340 0.002 0.000 0.212 175 L C 2.509 179.385 176.870 0.010 0.000 1.073 175 L CA 2.617 57.465 54.840 0.014 0.000 0.753 175 L CB -0.353 41.714 42.059 0.012 0.000 0.890 175 L HN 0.684 nan 8.230 nan 0.000 0.432 176 A N -0.624 122.201 122.820 0.007 0.000 1.986 176 A HA -0.228 4.093 4.320 0.002 0.000 0.220 176 A C 2.334 179.916 177.584 -0.004 0.000 1.171 176 A CA 2.097 54.134 52.037 0.000 0.000 0.640 176 A CB -0.515 18.484 19.000 -0.002 0.000 0.811 176 A HN 0.611 nan 8.150 nan 0.000 0.451 177 R N -2.034 118.468 120.500 0.004 0.000 2.397 177 R HA 0.257 4.598 4.340 0.002 0.000 0.241 177 R C 1.150 177.457 176.300 0.012 0.000 0.914 177 R CA 0.443 56.544 56.100 0.003 0.000 1.071 177 R CB 0.138 30.446 30.300 0.014 0.000 1.116 177 R HN 0.618 nan 8.270 nan 0.000 0.524 178 G N 2.410 111.219 108.800 0.015 0.000 2.258 178 G HA2 -0.346 3.616 3.960 0.002 0.000 0.274 178 G HA3 -0.346 3.616 3.960 0.002 0.000 0.274 178 G C -0.167 174.750 174.900 0.027 0.000 1.021 178 G CA 0.530 45.642 45.100 0.019 0.000 0.798 178 G HN 0.464 nan 8.290 nan 0.000 0.507 179 E N -0.552 119.666 120.200 0.031 0.000 2.313 179 E HA 0.625 4.976 4.350 0.002 0.000 0.276 179 E C 0.275 176.897 176.600 0.038 0.000 1.031 179 E CA -0.631 55.791 56.400 0.037 0.000 0.857 179 E CB 0.474 30.201 29.700 0.046 0.000 1.040 179 E HN 0.347 nan 8.360 nan 0.000 0.408 180 I N 3.731 124.329 120.570 0.048 0.000 2.619 180 I HA 0.356 4.528 4.170 0.002 0.000 0.292 180 I C -0.675 175.487 176.117 0.074 0.000 1.100 180 I CA -0.924 60.419 61.300 0.072 0.000 1.043 180 I CB 2.134 40.195 38.000 0.102 0.000 1.239 180 I HN 0.453 nan 8.210 nan 0.000 0.420 181 N N 5.171 123.932 118.700 0.102 0.000 2.405 181 N HA 0.644 5.386 4.740 0.002 0.000 0.274 181 N C -1.664 174.040 175.510 0.323 0.000 1.170 181 N CA -0.366 52.750 53.050 0.111 0.000 0.848 181 N CB 2.466 40.982 38.487 0.047 0.000 1.629 181 N HN 0.439 nan 8.380 nan 0.000 0.481 182 F N -0.164 119.975 119.950 0.314 0.000 2.664 182 F HA 0.822 5.350 4.527 0.002 0.000 0.317 182 F C -1.144 174.519 175.800 -0.229 0.000 1.108 182 F CA -1.001 57.102 58.000 0.172 0.000 0.957 182 F CB 1.237 40.258 39.000 0.035 0.000 1.365 182 F HN 0.357 nan 8.300 nan 0.000 0.475 183 K N 0.963 121.299 120.400 -0.106 0.000 2.513 183 K HA 0.390 4.711 4.320 0.002 0.000 0.251 183 K C -2.249 174.339 176.600 -0.020 0.000 0.939 183 K CA -0.389 55.669 56.287 -0.381 0.000 0.793 183 K CB 1.587 33.370 32.500 -1.195 0.000 1.241 183 K HN 0.664 nan 8.250 nan 0.000 0.431 184 D N 4.212 124.661 120.400 0.083 0.000 2.249 184 D HA 0.328 4.969 4.640 0.002 0.000 0.246 184 D C -0.303 176.053 176.300 0.094 0.000 1.114 184 D CA 0.041 54.102 54.000 0.103 0.000 0.854 184 D CB 0.968 41.835 40.800 0.111 0.000 1.132 184 D HN 0.472 nan 8.370 nan 0.000 0.461 185 I N 1.945 122.619 120.570 0.174 0.000 2.418 185 I HA 0.118 4.289 4.170 0.002 0.000 0.287 185 I C 0.215 176.466 176.117 0.222 0.000 1.008 185 I CA -0.707 60.707 61.300 0.190 0.000 1.104 185 I CB 2.058 40.215 38.000 0.261 0.000 1.264 185 I HN 0.087 nan 8.210 nan 0.000 0.438 186 Q N 5.917 125.812 119.800 0.159 0.000 2.295 186 Q HA 0.378 4.720 4.340 0.002 0.000 0.259 186 Q C -1.415 174.688 176.000 0.172 0.000 0.976 186 Q CA -0.391 55.509 55.803 0.161 0.000 0.923 186 Q CB 1.347 30.150 28.738 0.109 0.000 1.185 186 Q HN 0.491 nan 8.270 nan 0.000 0.410 187 V N 6.696 126.744 119.914 0.223 0.000 2.394 187 V HA 0.406 4.528 4.120 0.002 0.000 0.282 187 V C -0.000 176.202 176.094 0.181 0.000 1.031 187 V CA -0.467 61.963 62.300 0.216 0.000 0.881 187 V CB 1.313 33.232 31.823 0.160 0.000 0.982 187 V HN 0.733 nan 8.190 nan 0.000 0.451 188 I N 4.905 125.569 120.570 0.158 0.000 2.474 188 I HA 0.509 4.680 4.170 0.002 0.000 0.294 188 I C -0.653 175.560 176.117 0.161 0.000 1.005 188 I CA -0.862 60.519 61.300 0.135 0.000 1.113 188 I CB 2.218 40.298 38.000 0.133 0.000 1.289 188 I HN 0.248 nan 8.210 nan 0.000 0.436 189 V N 5.814 125.803 119.914 0.125 0.000 2.384 189 V HA 0.362 4.483 4.120 0.002 0.000 0.287 189 V C -0.193 176.000 176.094 0.166 0.000 1.020 189 V CA -0.793 61.585 62.300 0.131 0.000 0.850 189 V CB 1.485 33.351 31.823 0.071 0.000 0.987 189 V HN 0.641 nan 8.190 nan 0.000 0.436 190 N N 3.109 121.922 118.700 0.189 0.000 2.487 190 N HA 0.589 5.331 4.740 0.002 0.000 0.292 190 N C -0.819 174.789 175.510 0.163 0.000 1.108 190 N CA -0.320 52.877 53.050 0.245 0.000 0.956 190 N CB 2.435 41.005 38.487 0.138 0.000 1.176 190 N HN 0.373 nan 8.380 nan 0.000 0.484 191 V N 3.109 123.134 119.914 0.185 0.000 2.444 191 V HA 0.350 4.472 4.120 0.002 0.000 0.294 191 V C -2.165 173.976 176.094 0.080 0.000 1.022 191 V CA -1.890 60.479 62.300 0.115 0.000 0.850 191 V CB 1.951 33.847 31.823 0.122 0.000 0.992 191 V HN 0.522 nan 8.190 nan 0.000 0.426 192 P HA 0.183 nan 4.420 nan 0.000 0.267 192 P C -2.638 174.672 177.300 0.017 0.000 1.200 192 P CA -0.808 62.305 63.100 0.021 0.000 0.772 192 P CB -0.112 31.595 31.700 0.013 0.000 0.855 193 P HA 0.217 nan 4.420 nan 0.000 0.274 193 P C -0.639 176.656 177.300 -0.009 0.000 1.231 193 P CA -0.070 63.027 63.100 -0.005 0.000 0.790 193 P CB 0.475 32.160 31.700 -0.024 0.000 0.951 194 T N -1.621 112.929 114.554 -0.007 0.000 2.900 194 T HA 0.712 5.064 4.350 0.002 0.000 0.295 194 T C -0.988 173.701 174.700 -0.019 0.000 1.044 194 T CA -0.885 61.209 62.100 -0.011 0.000 0.995 194 T CB 1.367 70.235 68.868 -0.001 0.000 1.072 194 T HN 0.301 nan 8.240 nan 0.000 0.473 195 V N 1.280 121.176 119.914 -0.029 0.000 2.969 195 V HA 0.654 4.775 4.120 0.002 0.000 0.304 195 V C -1.974 174.099 176.094 -0.036 0.000 1.192 195 V CA -0.472 61.804 62.300 -0.040 0.000 0.962 195 V CB 2.279 34.057 31.823 -0.075 0.000 1.045 195 V HN 1.111 nan 8.190 nan 0.000 0.428 196 Q N 3.262 123.046 119.800 -0.027 0.000 2.315 196 Q HA 0.747 5.088 4.340 0.002 0.000 0.273 196 Q C -0.593 175.401 176.000 -0.009 0.000 1.053 196 Q CA -0.527 55.267 55.803 -0.016 0.000 0.817 196 Q CB 2.378 31.116 28.738 -0.000 0.000 1.326 196 Q HN 1.104 nan 8.270 nan 0.000 0.423 197 A N 1.510 124.327 122.820 -0.004 0.000 2.425 197 A HA 0.167 4.488 4.320 0.002 0.000 0.249 197 A C 0.737 178.341 177.584 0.034 0.000 1.084 197 A CA 0.074 52.123 52.037 0.019 0.000 0.781 197 A CB 0.492 19.508 19.000 0.026 0.000 1.019 197 A HN 0.925 nan 8.150 nan 0.000 0.490 198 R N -0.134 120.395 120.500 0.049 0.000 2.119 198 R HA -0.012 4.330 4.340 0.002 0.000 0.222 198 R C -0.288 176.037 176.300 0.042 0.000 1.088 198 R CA 1.112 57.238 56.100 0.043 0.000 0.984 198 R CB 0.110 30.437 30.300 0.046 0.000 0.884 198 R HN 0.768 nan 8.270 nan 0.000 0.447 199 Q N -0.861 118.969 119.800 0.050 0.000 2.275 199 Q HA 0.201 4.543 4.340 0.002 0.000 0.266 199 Q C -0.419 175.620 176.000 0.065 0.000 1.002 199 Q CA -0.192 55.643 55.803 0.052 0.000 0.761 199 Q CB 2.346 31.111 28.738 0.046 0.000 1.255 199 Q HN 0.024 nan 8.270 nan 0.000 0.446 200 S N 1.249 116.992 115.700 0.072 0.000 2.436 200 S HA 0.119 4.590 4.470 0.002 0.000 0.228 200 S C 0.877 175.559 174.600 0.136 0.000 1.014 200 S CA 0.570 58.827 58.200 0.094 0.000 0.950 200 S CB 0.395 63.654 63.200 0.099 0.000 0.784 200 S HN 0.472 nan 8.310 nan 0.000 0.504 201 I N 1.882 122.524 120.570 0.121 0.000 2.466 201 I HA 0.487 4.658 4.170 0.002 0.000 0.289 201 I C -0.799 175.382 176.117 0.105 0.000 1.026 201 I CA -0.668 60.715 61.300 0.139 0.000 1.078 201 I CB 1.582 39.654 38.000 0.121 0.000 1.249 201 I HN -0.185 nan 8.210 nan 0.000 0.429 202 V N 5.939 125.917 119.914 0.107 0.000 2.638 202 V HA 0.498 4.619 4.120 0.002 0.000 0.306 202 V C -0.434 175.714 176.094 0.089 0.000 1.052 202 V CA -0.775 61.571 62.300 0.077 0.000 0.885 202 V CB 2.498 34.342 31.823 0.035 0.000 0.999 202 V HN 0.647 nan 8.190 nan 0.000 0.424 203 N N 2.727 121.495 118.700 0.114 0.000 2.372 203 N HA 0.861 5.603 4.740 0.002 0.000 0.291 203 N C -0.473 175.118 175.510 0.136 0.000 1.024 203 N CA -0.233 52.929 53.050 0.186 0.000 0.873 203 N CB 2.316 41.013 38.487 0.349 0.000 1.206 203 N HN 0.952 nan 8.380 nan 0.000 0.486 204 A N 0.715 123.593 122.820 0.097 0.000 2.515 204 A HA 0.764 5.085 4.320 0.002 0.000 0.296 204 A C -0.634 177.012 177.584 0.103 0.000 1.094 204 A CA -0.571 51.507 52.037 0.069 0.000 0.718 204 A CB 1.169 20.169 19.000 -0.000 0.000 1.307 204 A HN 0.416 nan 8.150 nan 0.000 0.408 205 T N 1.596 116.205 114.554 0.091 0.000 2.794 205 T HA 0.617 4.969 4.350 0.002 0.000 0.280 205 T C 0.429 175.155 174.700 0.042 0.000 0.987 205 T CA 0.314 62.473 62.100 0.098 0.000 0.993 205 T CB 1.321 70.242 68.868 0.088 0.000 0.939 205 T HN 1.186 nan 8.240 nan 0.000 0.449 206 A N 3.114 125.956 122.820 0.037 0.000 2.332 206 A HA 0.486 4.807 4.320 0.002 0.000 0.258 206 A C 0.877 178.468 177.584 0.012 0.000 1.087 206 A CA -0.598 51.446 52.037 0.012 0.000 0.802 206 A CB -0.114 18.890 19.000 0.006 0.000 1.042 206 A HN 0.939 nan 8.150 nan 0.000 0.489 207 N N -0.663 118.037 118.700 -0.000 0.000 2.710 207 N HA -0.151 4.591 4.740 0.002 0.000 0.249 207 N C -0.009 175.501 175.510 -0.001 0.000 1.059 207 N CA 1.201 54.250 53.050 -0.002 0.000 0.720 207 N CB -1.094 37.394 38.487 0.001 0.000 0.983 207 N HN 0.639 nan 8.380 nan 0.000 0.544 208 L N -1.238 119.984 121.223 -0.002 0.000 2.959 208 L HA 0.226 4.567 4.340 0.002 0.000 0.259 208 L C 1.582 178.446 176.870 -0.010 0.000 1.185 208 L CA 0.437 55.276 54.840 -0.002 0.000 0.998 208 L CB 0.096 42.157 42.059 0.005 0.000 1.337 208 L HN 0.326 nan 8.230 nan 0.000 0.555 209 G N 1.066 109.856 108.800 -0.016 0.000 2.187 209 G HA2 -0.300 3.662 3.960 0.002 0.000 0.261 209 G HA3 -0.300 3.662 3.960 0.002 0.000 0.261 209 G C 0.315 175.197 174.900 -0.029 0.000 1.000 209 G CA 0.760 45.845 45.100 -0.024 0.000 0.718 209 G HN 0.577 nan 8.290 nan 0.000 0.519 210 Q N -0.346 119.438 119.800 -0.027 0.000 2.212 210 Q HA 0.775 5.116 4.340 0.002 0.000 0.238 210 Q C -0.228 175.744 176.000 -0.047 0.000 0.955 210 Q CA -0.466 55.318 55.803 -0.032 0.000 0.906 210 Q CB 1.561 30.287 28.738 -0.021 0.000 1.215 210 Q HN 0.194 nan 8.270 nan 0.000 0.478 211 S N 0.175 115.843 115.700 -0.055 0.000 2.664 211 S HA 0.658 5.130 4.470 0.002 0.000 0.304 211 S C -1.052 173.501 174.600 -0.078 0.000 1.099 211 S CA -0.824 57.330 58.200 -0.077 0.000 1.003 211 S CB 1.970 65.118 63.200 -0.086 0.000 1.092 211 S HN 0.529 nan 8.310 nan 0.000 0.525 212 V N 1.321 121.170 119.914 -0.109 0.000 2.841 212 V HA 0.685 4.807 4.120 0.002 0.000 0.310 212 V C -1.207 174.792 176.094 -0.158 0.000 1.090 212 V CA -0.225 62.008 62.300 -0.112 0.000 0.930 212 V CB 2.260 34.015 31.823 -0.113 0.000 1.014 212 V HN 0.898 nan 8.190 nan 0.000 0.425 213 T N 7.830 122.303 114.554 -0.135 0.000 2.791 213 T HA 0.552 4.903 4.350 0.002 0.000 0.288 213 T C -0.455 174.156 174.700 -0.148 0.000 0.999 213 T CA -0.238 61.766 62.100 -0.161 0.000 0.952 213 T CB 0.761 69.564 68.868 -0.107 0.000 0.938 213 T HN 0.555 nan 8.240 nan 0.000 0.444 214 L N 3.608 124.692 121.223 -0.232 0.000 2.292 214 L HA 0.711 5.053 4.340 0.002 0.000 0.284 214 L C -0.439 176.456 176.870 0.041 0.000 1.065 214 L CA -0.957 53.808 54.840 -0.125 0.000 0.806 214 L CB 1.190 43.089 42.059 -0.266 0.000 1.175 214 L HN 0.303 nan 8.230 nan 0.000 0.431 215 V N 1.886 121.901 119.914 0.170 0.000 2.638 215 V HA 0.403 4.525 4.120 0.002 0.000 0.306 215 V C -0.492 175.726 176.094 0.206 0.000 1.052 215 V CA -0.541 61.883 62.300 0.206 0.000 0.885 215 V CB 2.122 34.004 31.823 0.098 0.000 0.999 215 V HN 0.853 nan 8.190 nan 0.000 0.424 216 c N 2.741 121.464 118.600 0.205 0.000 2.455 216 c HA 0.580 5.151 4.570 0.002 0.000 0.320 216 c C -0.619 173.504 174.090 0.054 0.000 1.226 216 c CA -0.767 55.601 56.329 0.064 0.000 1.569 216 c CB 1.471 43.929 42.510 -0.086 0.000 2.200 216 c HN 0.829 nan 8.230 nan 0.000 0.491 217 D N 2.230 122.646 120.400 0.025 0.000 2.381 217 D HA 0.608 5.250 4.640 0.002 0.000 0.235 217 D C -0.374 175.930 176.300 0.006 0.000 1.068 217 D CA 0.328 54.343 54.000 0.025 0.000 0.832 217 D CB 1.966 42.782 40.800 0.026 0.000 1.101 217 D HN 0.739 nan 8.370 nan 0.000 0.515 218 A N 2.476 125.301 122.820 0.008 0.000 2.479 218 A HA 0.766 5.088 4.320 0.002 0.000 0.296 218 A C -1.167 176.424 177.584 0.011 0.000 1.121 218 A CA -0.712 51.324 52.037 -0.002 0.000 0.743 218 A CB 1.952 20.939 19.000 -0.022 0.000 1.323 218 A HN 0.572 nan 8.150 nan 0.000 0.415 219 D N -1.557 118.850 120.400 0.012 0.000 2.639 219 D HA 0.760 5.401 4.640 0.002 0.000 0.271 219 D C -0.197 176.123 176.300 0.033 0.000 1.254 219 D CA 0.154 54.170 54.000 0.028 0.000 0.810 219 D CB 0.935 41.758 40.800 0.038 0.000 1.351 219 D HN 1.746 nan 8.370 nan 0.000 0.427 220 G N -1.681 107.156 108.800 0.061 0.000 2.359 220 G HA2 0.440 4.402 3.960 0.002 0.000 0.293 220 G HA3 0.440 4.402 3.960 0.002 0.000 0.293 220 G C -2.263 172.725 174.900 0.147 0.000 1.300 220 G CA -0.875 44.275 45.100 0.084 0.000 0.888 220 G HN 0.716 nan 8.290 nan 0.000 0.541 221 F N 1.172 121.123 119.950 0.001 0.000 2.585 221 F HA 0.660 5.188 4.527 0.002 0.000 0.319 221 F C -2.501 173.298 175.800 -0.002 0.000 1.165 221 F CA -1.746 56.256 58.000 0.003 0.000 0.949 221 F CB 2.634 41.640 39.000 0.010 0.000 1.218 221 F HN 0.354 nan 8.300 nan 0.000 0.453 222 P HA 0.020 nan 4.420 nan 0.000 0.271 222 P C -0.824 176.271 177.300 -0.341 0.000 1.233 222 P CA -0.048 62.558 63.100 -0.824 0.000 0.789 222 P CB 0.510 31.887 31.700 -0.539 0.000 0.951 223 E N 2.032 122.080 120.200 -0.254 0.000 2.529 223 E HA -0.014 4.337 4.350 0.002 0.000 0.259 223 E C -1.980 174.568 176.600 -0.086 0.000 0.966 223 E CA -0.815 55.528 56.400 -0.095 0.000 0.937 223 E CB -0.837 28.829 29.700 -0.056 0.000 0.923 223 E HN 0.293 nan 8.360 nan 0.000 0.468 224 P HA 0.028 nan 4.420 nan 0.000 0.268 224 P C -0.526 176.749 177.300 -0.041 0.000 1.205 224 P CA 0.209 63.280 63.100 -0.049 0.000 0.771 224 P CB 0.556 32.234 31.700 -0.036 0.000 0.858 225 T N 4.289 118.814 114.554 -0.047 0.000 2.837 225 T HA 0.485 4.836 4.350 0.002 0.000 0.285 225 T C 0.086 174.764 174.700 -0.036 0.000 0.984 225 T CA -0.393 61.686 62.100 -0.036 0.000 1.049 225 T CB 0.246 69.086 68.868 -0.046 0.000 0.947 225 T HN 0.179 nan 8.240 nan 0.000 0.472 226 M N 3.024 122.620 119.600 -0.007 0.000 2.404 226 M HA 0.553 5.034 4.480 0.002 0.000 0.338 226 M C 0.077 176.389 176.300 0.020 0.000 1.150 226 M CA -0.787 54.502 55.300 -0.019 0.000 1.016 226 M CB 1.364 33.991 32.600 0.045 0.000 1.672 226 M HN 0.728 nan 8.290 nan 0.000 0.448 227 S N 0.823 116.497 115.700 -0.044 0.000 2.549 227 S HA 0.826 5.298 4.470 0.002 0.000 0.280 227 S C -1.800 172.821 174.600 0.035 0.000 1.109 227 S CA -0.846 57.391 58.200 0.063 0.000 0.905 227 S CB 1.641 64.838 63.200 -0.005 0.000 1.081 227 S HN 0.653 nan 8.310 nan 0.000 0.477 228 W N 0.917 122.275 121.300 0.096 0.000 2.736 228 W HA 0.748 5.409 4.660 0.001 0.000 0.355 228 W C -0.047 176.516 176.519 0.073 0.000 1.102 228 W CA -0.362 57.059 57.345 0.127 0.000 1.164 228 W CB 1.815 31.416 29.460 0.234 0.000 1.422 228 W HN 0.922 nan 8.180 nan 0.000 0.572 229 T N -1.046 113.684 114.554 0.294 0.000 2.909 229 T HA 0.544 4.896 4.350 0.002 0.000 0.299 229 T C -1.265 173.470 174.700 0.059 0.000 1.073 229 T CA -1.184 60.993 62.100 0.129 0.000 0.999 229 T CB 2.121 71.013 68.868 0.040 0.000 1.098 229 T HN 0.398 nan 8.240 nan 0.000 0.477 230 K N 1.635 121.992 120.400 -0.071 0.000 2.367 230 K HA 0.293 4.614 4.320 0.002 0.000 0.263 230 K C -0.647 175.825 176.600 -0.213 0.000 1.000 230 K CA -0.443 55.655 56.287 -0.315 0.000 0.891 230 K CB 0.362 32.694 32.500 -0.280 0.000 1.117 230 K HN 0.742 nan 8.250 nan 0.000 0.443 231 D N 3.675 123.939 120.400 -0.228 0.000 2.701 231 D HA -0.213 4.428 4.640 0.002 0.000 0.235 231 D C 0.727 176.985 176.300 -0.070 0.000 1.155 231 D CA 1.819 55.746 54.000 -0.122 0.000 0.649 231 D CB -0.995 39.742 40.800 -0.105 0.000 1.050 231 D HN 1.100 nan 8.370 nan 0.000 0.425 232 G N -1.125 107.640 108.800 -0.058 0.000 2.241 232 G HA2 -0.312 3.650 3.960 0.002 0.000 0.244 232 G HA3 -0.312 3.650 3.960 0.002 0.000 0.244 232 G C 0.087 174.973 174.900 -0.022 0.000 0.998 232 G CA 0.300 45.381 45.100 -0.032 0.000 0.621 232 G HN 0.375 nan 8.290 nan 0.000 0.519 233 E N 1.762 121.944 120.200 -0.029 0.000 2.249 233 E HA 0.447 4.799 4.350 0.002 0.000 0.280 233 E C -2.281 174.323 176.600 0.006 0.000 1.016 233 E CA -1.942 54.451 56.400 -0.012 0.000 0.830 233 E CB 1.332 31.023 29.700 -0.015 0.000 1.081 233 E HN 0.185 nan 8.360 nan 0.000 0.395 234 P HA 0.103 nan 4.420 nan 0.000 0.269 234 P C -0.369 176.961 177.300 0.051 0.000 1.217 234 P CA 0.274 63.398 63.100 0.041 0.000 0.783 234 P CB 0.474 32.189 31.700 0.026 0.000 0.898 235 I N 1.295 121.920 120.570 0.091 0.000 2.439 235 I HA 0.192 4.363 4.170 0.002 0.000 0.283 235 I C 0.193 176.381 176.117 0.117 0.000 1.023 235 I CA -0.927 60.419 61.300 0.077 0.000 1.100 235 I CB 1.366 39.398 38.000 0.054 0.000 1.238 235 I HN 0.126 nan 8.210 nan 0.000 0.445 236 E N 4.867 125.118 120.200 0.085 0.000 2.366 236 E HA 0.004 4.356 4.350 0.002 0.000 0.266 236 E C 0.493 177.121 176.600 0.047 0.000 1.015 236 E CA 0.198 56.620 56.400 0.038 0.000 0.906 236 E CB 0.824 30.550 29.700 0.043 0.000 0.979 236 E HN 0.599 nan 8.360 nan 0.000 0.443 237 N N 2.451 121.010 118.700 -0.235 0.000 2.166 237 N HA -0.156 4.585 4.740 0.002 0.000 0.186 237 N C -0.123 175.361 175.510 -0.044 0.000 1.019 237 N CA 0.341 53.109 53.050 -0.469 0.000 0.856 237 N CB 0.320 38.424 38.487 -0.638 0.000 0.993 237 N HN 0.329 nan 8.380 nan 0.000 0.426 242 D N 1.606 122.034 120.400 0.046 0.000 2.937 242 D HA 0.183 4.825 4.640 0.002 0.000 0.215 242 D C 0.348 176.657 176.300 0.015 0.000 1.274 242 D CA -0.525 53.510 54.000 0.057 0.000 0.869 242 D CB 1.330 42.189 40.800 0.099 0.000 1.675 242 D HN 0.390 nan 8.370 nan 0.000 0.538 243 E N 1.993 122.185 120.200 -0.012 0.000 2.391 243 E HA 0.032 4.384 4.350 0.002 0.000 0.206 243 E C 0.935 177.483 176.600 -0.087 0.000 0.851 243 E CA 0.151 56.526 56.400 -0.041 0.000 1.059 243 E CB 0.688 30.365 29.700 -0.039 0.000 1.065 243 E HN 0.454 nan 8.360 nan 0.000 0.512 244 K N 0.126 120.439 120.400 -0.145 0.000 2.273 244 K HA 0.064 4.385 4.320 0.002 0.000 0.206 244 K C 0.395 176.804 176.600 -0.317 0.000 1.072 244 K CA 0.042 56.165 56.287 -0.273 0.000 0.953 244 K CB 0.185 32.433 32.500 -0.420 0.000 1.043 244 K HN -0.024 nan 8.250 nan 0.000 0.477 245 H N 1.901 120.913 119.070 -0.096 0.000 2.782 245 H HA 0.206 4.763 4.556 0.002 0.000 0.285 245 H C -0.519 174.684 175.328 -0.208 0.000 1.093 245 H CA -0.294 55.628 56.048 -0.210 0.000 1.410 245 H CB 0.662 30.340 29.762 -0.139 0.000 1.439 245 H HN 0.146 nan 8.280 nan 0.000 0.469 246 I N 5.275 125.711 120.570 -0.223 0.000 2.382 246 I HA 0.186 4.357 4.170 0.002 0.000 0.286 246 I C 0.005 175.945 176.117 -0.295 0.000 1.002 246 I CA -0.719 60.495 61.300 -0.144 0.000 1.135 246 I CB 0.206 38.144 38.000 -0.103 0.000 1.288 246 I HN 0.245 nan 8.210 nan 0.000 0.448 247 F N 3.299 123.209 119.950 -0.066 0.000 2.399 247 F HA 0.446 4.974 4.527 0.002 0.000 0.328 247 F C 1.293 177.076 175.800 -0.027 0.000 1.084 247 F CA -0.401 57.556 58.000 -0.071 0.000 1.053 247 F CB 1.362 40.341 39.000 -0.036 0.000 1.209 247 F HN 0.493 nan 8.300 nan 0.000 0.502 248 S N 0.043 115.859 115.700 0.193 0.000 2.634 248 S HA 0.120 4.592 4.470 0.002 0.000 0.261 248 S C 0.731 175.415 174.600 0.141 0.000 1.271 248 S CA -0.701 57.574 58.200 0.126 0.000 0.985 248 S CB 0.698 63.962 63.200 0.107 0.000 0.968 248 S HN 0.638 nan 8.310 nan 0.000 0.568 249 D N 1.398 121.852 120.400 0.090 0.000 2.123 249 D HA -0.152 4.490 4.640 0.002 0.000 0.196 249 D C 1.177 177.517 176.300 0.067 0.000 0.992 249 D CA 1.774 55.814 54.000 0.067 0.000 0.833 249 D CB -0.340 40.487 40.800 0.045 0.000 0.954 249 D HN 0.838 nan 8.370 nan 0.000 0.455 250 D N -0.422 120.029 120.400 0.084 0.000 2.349 250 D HA -0.024 4.617 4.640 0.002 0.000 0.215 250 D C 0.350 176.733 176.300 0.139 0.000 1.016 250 D CA 0.220 54.268 54.000 0.081 0.000 0.870 250 D CB 0.095 40.938 40.800 0.072 0.000 0.917 250 D HN -0.141 nan 8.370 nan 0.000 0.524 251 S N -0.969 114.862 115.700 0.217 0.000 3.586 251 S HA -0.222 4.249 4.470 0.002 0.000 0.309 251 S C 1.291 176.223 174.600 0.554 0.000 1.195 251 S CA 0.793 59.245 58.200 0.422 0.000 0.895 251 S CB -2.320 61.070 63.200 0.317 0.000 0.983 251 S HN 0.640 nan 8.310 nan 0.000 0.563 252 S N -0.282 115.627 115.700 0.349 0.000 2.470 252 S HA 0.123 4.595 4.470 0.002 0.000 0.225 252 S C 0.310 175.173 174.600 0.438 0.000 1.006 252 S CA 0.047 58.444 58.200 0.328 0.000 0.934 252 S CB 0.193 63.494 63.200 0.169 0.000 0.778 252 S HN 0.648 nan 8.310 nan 0.000 0.517 253 E N 0.651 121.032 120.200 0.301 0.000 2.199 253 E HA 0.547 4.899 4.350 0.002 0.000 0.269 253 E C -1.745 174.746 176.600 -0.181 0.000 0.899 253 E CA -0.808 55.656 56.400 0.106 0.000 0.772 253 E CB 2.005 31.720 29.700 0.025 0.000 1.155 253 E HN 0.235 nan 8.360 nan 0.000 0.408 254 L N 2.043 122.905 121.223 -0.601 0.000 2.349 254 L HA 0.398 4.739 4.340 0.002 0.000 0.278 254 L C -0.968 175.487 176.870 -0.691 0.000 0.996 254 L CA -0.069 54.129 54.840 -1.069 0.000 0.825 254 L CB 1.878 42.776 42.059 -1.936 0.000 1.243 254 L HN 0.341 nan 8.230 nan 0.000 0.412 255 T N 6.759 120.989 114.554 -0.539 0.000 2.756 255 T HA 0.559 4.911 4.350 0.002 0.000 0.290 255 T C 0.084 174.601 174.700 -0.304 0.000 0.985 255 T CA -0.047 61.847 62.100 -0.342 0.000 0.955 255 T CB 0.350 69.082 68.868 -0.226 0.000 0.930 255 T HN 0.439 nan 8.240 nan 0.000 0.451 256 I N 3.942 124.353 120.570 -0.265 0.000 2.331 256 I HA 0.329 4.500 4.170 0.002 0.000 0.292 256 I C 1.609 177.622 176.117 -0.173 0.000 0.998 256 I CA -0.727 60.450 61.300 -0.205 0.000 1.267 256 I CB 1.342 39.231 38.000 -0.185 0.000 1.386 256 I HN 0.517 nan 8.210 nan 0.000 0.476 257 R N 3.522 123.916 120.500 -0.175 0.000 2.052 257 R HA 0.101 4.443 4.340 0.002 0.000 0.224 257 R C 0.149 176.389 176.300 -0.100 0.000 1.149 257 R CA 0.903 56.924 56.100 -0.131 0.000 0.962 257 R CB -0.033 30.191 30.300 -0.127 0.000 0.856 257 R HN 0.565 nan 8.270 nan 0.000 0.433 258 N N 1.468 120.108 118.700 -0.100 0.000 2.851 258 N HA 0.150 4.891 4.740 0.002 0.000 0.248 258 N C -0.933 174.537 175.510 -0.066 0.000 1.221 258 N CA -0.113 52.895 53.050 -0.071 0.000 0.847 258 N CB 1.889 40.339 38.487 -0.063 0.000 1.150 258 N HN -0.128 nan 8.380 nan 0.000 0.507 259 V N 2.229 122.108 119.914 -0.060 0.000 2.557 259 V HA -0.039 4.082 4.120 0.002 0.000 0.301 259 V C 0.444 176.519 176.094 -0.032 0.000 1.026 259 V CA 0.286 62.558 62.300 -0.048 0.000 1.137 259 V CB 0.039 31.836 31.823 -0.043 0.000 0.917 259 V HN 0.593 nan 8.190 nan 0.000 0.484 260 D N 2.576 122.959 120.400 -0.027 0.000 2.579 260 D HA 0.331 4.973 4.640 0.002 0.000 0.257 260 D C 0.379 176.668 176.300 -0.019 0.000 1.176 260 D CA -1.027 52.962 54.000 -0.020 0.000 0.914 260 D CB 1.260 42.048 40.800 -0.019 0.000 1.431 260 D HN 0.161 nan 8.370 nan 0.000 0.454 261 K N -0.655 119.733 120.400 -0.020 0.000 2.218 261 K HA -0.132 4.190 4.320 0.002 0.000 0.205 261 K C 1.071 177.663 176.600 -0.015 0.000 1.046 261 K CA 0.932 57.202 56.287 -0.028 0.000 0.933 261 K CB -0.225 32.261 32.500 -0.023 0.000 0.728 261 K HN 0.319 nan 8.250 nan 0.000 0.454 262 N N 1.238 119.937 118.700 -0.002 0.000 2.520 262 N HA -0.102 4.640 4.740 0.002 0.000 0.185 262 N C 0.629 176.161 175.510 0.036 0.000 1.068 262 N CA 0.921 53.977 53.050 0.010 0.000 0.911 262 N CB 0.059 38.552 38.487 0.010 0.000 0.961 262 N HN 0.202 nan 8.380 nan 0.000 0.446 263 D N 0.308 120.738 120.400 0.050 0.000 2.347 263 D HA -0.061 4.580 4.640 0.002 0.000 0.213 263 D C 0.449 176.850 176.300 0.169 0.000 0.985 263 D CA 0.194 54.273 54.000 0.131 0.000 0.879 263 D CB 0.155 41.008 40.800 0.087 0.000 0.919 263 D HN 0.400 nan 8.370 nan 0.000 0.526 264 E N 0.748 120.985 120.200 0.062 0.000 2.366 264 E HA 0.318 4.669 4.350 0.002 0.000 0.266 264 E C -0.590 176.034 176.600 0.039 0.000 1.015 264 E CA -0.249 56.177 56.400 0.044 0.000 0.906 264 E CB 0.437 30.109 29.700 -0.048 0.000 0.979 264 E HN 0.096 nan 8.360 nan 0.000 0.443 265 A N 4.239 127.102 122.820 0.072 0.000 2.415 265 A HA 0.225 4.547 4.320 0.002 0.000 0.294 265 A C -1.402 176.171 177.584 -0.018 0.000 1.019 265 A CA -0.766 51.231 52.037 -0.067 0.000 0.603 265 A CB 0.800 19.611 19.000 -0.316 0.000 1.382 265 A HN 0.681 nan 8.150 nan 0.000 0.483 266 E N 0.501 120.640 120.200 -0.102 0.000 2.115 266 E HA 0.553 4.905 4.350 0.002 0.000 0.282 266 E C -1.687 174.795 176.600 -0.196 0.000 0.987 266 E CA -0.205 56.141 56.400 -0.089 0.000 0.797 266 E CB 0.502 30.174 29.700 -0.048 0.000 1.086 266 E HN 0.446 nan 8.360 nan 0.000 0.397 267 Y N 2.317 122.597 120.300 -0.033 0.000 2.342 267 Y HA 0.363 4.915 4.550 0.002 0.000 0.334 267 Y C -0.073 175.853 175.900 0.042 0.000 1.067 267 Y CA -0.712 57.441 58.100 0.089 0.000 1.128 267 Y CB 1.802 40.395 38.460 0.221 0.000 1.200 267 Y HN 0.221 nan 8.280 nan 0.000 0.464 268 V N 3.092 123.107 119.914 0.168 0.000 2.487 268 V HA 0.326 4.447 4.120 0.002 0.000 0.298 268 V C -0.580 175.379 176.094 -0.225 0.000 1.028 268 V CA -1.135 61.145 62.300 -0.033 0.000 0.860 268 V CB 1.267 33.057 31.823 -0.055 0.000 0.991 268 V HN 0.993 nan 8.190 nan 0.000 0.427 269 c N 5.082 123.352 118.600 -0.549 0.000 2.273 269 c HA 0.786 5.357 4.570 0.002 0.000 0.328 269 c C -0.147 173.631 174.090 -0.521 0.000 1.275 269 c CA -1.007 54.703 56.329 -1.033 0.000 1.704 269 c CB -0.813 40.796 42.510 -1.502 0.000 2.326 269 c HN 0.720 nan 8.230 nan 0.000 0.517 270 I N 3.785 124.108 120.570 -0.411 0.000 2.312 270 I HA 0.522 4.693 4.170 0.002 0.000 0.290 270 I C 0.690 176.692 176.117 -0.193 0.000 1.008 270 I CA -0.125 61.039 61.300 -0.227 0.000 1.226 270 I CB 1.206 39.118 38.000 -0.146 0.000 1.371 270 I HN 0.900 nan 8.210 nan 0.000 0.468 271 A N 6.639 129.370 122.820 -0.148 0.000 2.260 271 A HA 0.688 5.009 4.320 0.002 0.000 0.314 271 A C -0.383 177.156 177.584 -0.075 0.000 1.257 271 A CA -0.393 51.581 52.037 -0.105 0.000 0.871 271 A CB 0.495 19.440 19.000 -0.091 0.000 1.166 271 A HN 0.773 nan 8.150 nan 0.000 0.522 272 E N 1.368 121.529 120.200 -0.066 0.000 2.367 272 E HA 0.515 4.866 4.350 0.002 0.000 0.273 272 E C -1.171 175.395 176.600 -0.056 0.000 0.903 272 E CA -0.928 55.438 56.400 -0.056 0.000 0.764 272 E CB 2.362 32.029 29.700 -0.055 0.000 1.252 272 E HN 0.832 nan 8.360 nan 0.000 0.446 273 N N -0.435 118.233 118.700 -0.054 0.000 2.934 273 N HA 0.074 4.815 4.740 0.002 0.000 0.253 273 N C 0.077 175.553 175.510 -0.056 0.000 1.466 273 N CA -0.903 52.108 53.050 -0.066 0.000 0.858 273 N CB 0.462 38.901 38.487 -0.080 0.000 1.459 273 N HN 0.404 nan 8.380 nan 0.000 0.532 274 K N -1.624 118.738 120.400 -0.064 0.000 2.360 274 K HA -0.026 4.296 4.320 0.002 0.000 0.201 274 K C 0.754 177.333 176.600 -0.035 0.000 1.046 274 K CA 1.523 57.779 56.287 -0.051 0.000 0.940 274 K CB -0.279 32.185 32.500 -0.060 0.000 0.748 274 K HN 0.484 nan 8.250 nan 0.000 0.465 275 A N 0.931 123.737 122.820 -0.023 0.000 2.348 275 A HA 0.442 4.764 4.320 0.002 0.000 0.224 275 A C 0.698 178.277 177.584 -0.008 0.000 1.227 275 A CA 0.297 52.330 52.037 -0.007 0.000 0.885 275 A CB 0.330 19.340 19.000 0.017 0.000 0.933 275 A HN 0.583 nan 8.150 nan 0.000 0.506 276 G N -1.131 107.659 108.800 -0.018 0.000 2.345 276 G HA2 0.416 4.377 3.960 0.002 0.000 0.285 276 G HA3 0.416 4.377 3.960 0.002 0.000 0.285 276 G C -1.808 173.076 174.900 -0.027 0.000 1.297 276 G CA 0.000 45.089 45.100 -0.018 0.000 0.875 276 G HN 0.290 nan 8.290 nan 0.000 0.506 277 E N -0.368 119.816 120.200 -0.027 0.000 2.392 277 E HA 0.616 4.967 4.350 0.002 0.000 0.279 277 E C -1.624 174.953 176.600 -0.038 0.000 0.964 277 E CA -0.518 55.859 56.400 -0.037 0.000 0.777 277 E CB 2.278 31.954 29.700 -0.041 0.000 1.249 277 E HN 0.724 nan 8.360 nan 0.000 0.449 278 Q N 1.803 121.573 119.800 -0.050 0.000 2.391 278 Q HA 0.393 4.734 4.340 0.002 0.000 0.279 278 Q C -1.934 174.020 176.000 -0.076 0.000 1.028 278 Q CA -0.569 55.203 55.803 -0.051 0.000 0.836 278 Q CB 1.704 30.418 28.738 -0.040 0.000 1.414 278 Q HN 0.619 nan 8.270 nan 0.000 0.397 279 D N 0.667 121.020 120.400 -0.078 0.000 2.531 279 D HA 0.863 5.504 4.640 0.002 0.000 0.244 279 D C -1.429 174.812 176.300 -0.098 0.000 1.090 279 D CA -0.725 53.208 54.000 -0.111 0.000 0.989 279 D CB 1.807 42.540 40.800 -0.111 0.000 1.433 279 D HN 0.575 nan 8.370 nan 0.000 0.492 280 A N -0.118 122.624 122.820 -0.130 0.000 2.572 280 A HA 0.739 5.060 4.320 0.002 0.000 0.295 280 A C -0.846 176.672 177.584 -0.109 0.000 1.072 280 A CA -0.723 51.255 52.037 -0.097 0.000 0.691 280 A CB 1.624 20.571 19.000 -0.088 0.000 1.291 280 A HN 0.864 nan 8.150 nan 0.000 0.404 281 S N 0.455 116.109 115.700 -0.076 0.000 2.578 281 S HA 0.881 5.353 4.470 0.002 0.000 0.301 281 S C -0.587 173.956 174.600 -0.095 0.000 1.091 281 S CA -0.561 57.576 58.200 -0.105 0.000 1.032 281 S CB 1.141 64.248 63.200 -0.155 0.000 1.064 281 S HN 0.629 nan 8.310 nan 0.000 0.508 282 I N 1.974 122.488 120.570 -0.093 0.000 2.533 282 I HA 0.334 4.505 4.170 0.002 0.000 0.290 282 I C -0.826 175.243 176.117 -0.080 0.000 1.056 282 I CA -0.635 60.660 61.300 -0.009 0.000 1.057 282 I CB 1.950 40.028 38.000 0.129 0.000 1.240 282 I HN 0.655 nan 8.210 nan 0.000 0.423 283 H N 6.112 125.268 119.070 0.143 0.000 2.541 283 H HA 0.365 4.923 4.556 0.003 0.000 0.316 283 H C -0.998 174.405 175.328 0.125 0.000 1.043 283 H CA -0.700 55.429 56.048 0.136 0.000 1.232 283 H CB 2.306 32.118 29.762 0.084 0.000 1.406 283 H HN 0.262 nan 8.280 nan 0.000 0.469 284 L N 4.292 125.671 121.223 0.261 0.000 2.272 284 L HA 0.309 4.650 4.340 0.002 0.000 0.289 284 L C -0.387 176.527 176.870 0.074 0.000 1.032 284 L CA -0.348 54.584 54.840 0.154 0.000 0.810 284 L CB 0.588 42.745 42.059 0.162 0.000 1.205 284 L HN 0.393 nan 8.230 nan 0.000 0.422 285 K N 4.543 124.923 120.400 -0.033 0.000 2.244 285 K HA 0.645 4.966 4.320 0.002 0.000 0.260 285 K C -1.354 174.958 176.600 -0.480 0.000 0.951 285 K CA -0.808 55.326 56.287 -0.255 0.000 0.826 285 K CB 2.288 34.632 32.500 -0.260 0.000 1.108 285 K HN 0.381 nan 8.250 nan 0.000 0.433 286 V N 4.626 124.220 119.914 -0.533 0.000 2.409 286 V HA 0.404 4.525 4.120 0.002 0.000 0.291 286 V C -0.826 174.926 176.094 -0.569 0.000 1.020 286 V CA -0.814 61.228 62.300 -0.431 0.000 0.848 286 V CB 0.452 32.173 31.823 -0.170 0.000 0.990 286 V HN 0.559 nan 8.190 nan 0.000 0.430 287 F N 2.576 122.537 119.950 0.019 0.000 2.422 287 F HA 0.728 5.257 4.527 0.003 0.000 0.333 287 F C 0.881 176.687 175.800 0.009 0.000 1.095 287 F CA -0.704 57.304 58.000 0.014 0.000 1.038 287 F CB 1.316 40.323 39.000 0.011 0.000 1.156 287 F HN 0.567 nan 8.300 nan 0.000 0.483 288 A N 3.352 126.275 122.820 0.173 0.000 2.520 288 A HA 0.239 4.560 4.320 0.002 0.000 0.235 288 A C 0.355 177.997 177.584 0.097 0.000 1.065 288 A CA -0.610 51.486 52.037 0.098 0.000 0.764 288 A CB 0.025 19.070 19.000 0.075 0.000 1.002 288 A HN 0.873 nan 8.150 nan 0.000 0.502 289 K N 0.000 120.437 120.400 0.061 0.000 2.780 289 K HA 0.000 4.321 4.320 0.002 0.000 0.191 289 K CA 0.000 56.316 56.287 0.048 0.000 0.838 289 K CB 0.000 32.519 32.500 0.031 0.000 1.064 289 K HN 0.000 nan 8.250 nan 0.000 0.543