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 2uz6_1_I DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.980 176.000 -0.034 0.000 1.003 1 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 1 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 2 A N 1.383 124.187 122.820 -0.027 0.000 1.948 2 A HA -0.257 4.063 4.320 0.000 0.000 0.220 2 A C 1.735 179.296 177.584 -0.038 0.000 1.177 2 A CA 2.071 54.089 52.037 -0.031 0.000 0.636 2 A CB -0.519 18.467 19.000 -0.024 0.000 0.815 2 A HN 0.375 nan 8.150 nan 0.000 0.449 3 N N -0.348 118.334 118.700 -0.030 0.000 2.109 3 N HA -0.113 4.627 4.740 0.000 0.000 0.188 3 N C 1.669 177.128 175.510 -0.085 0.000 1.034 3 N CA 1.500 54.545 53.050 -0.008 0.000 0.846 3 N CB -0.632 37.868 38.487 0.021 0.000 1.010 3 N HN 0.404 nan 8.380 nan 0.000 0.425 4 L N 1.327 122.465 121.223 -0.142 0.000 2.042 4 L HA -0.026 4.314 4.340 0.000 0.000 0.210 4 L C 2.333 179.011 176.870 -0.320 0.000 1.076 4 L CA 1.413 56.085 54.840 -0.280 0.000 0.749 4 L CB -0.592 41.360 42.059 -0.178 0.000 0.893 4 L HN 0.130 nan 8.230 nan 0.000 0.432 5 M N -1.089 118.401 119.600 -0.182 0.000 2.213 5 M HA -0.225 4.255 4.480 0.000 0.000 0.263 5 M C 2.394 178.598 176.300 -0.159 0.000 1.062 5 M CA 1.870 57.083 55.300 -0.145 0.000 1.105 5 M CB -0.118 32.435 32.600 -0.078 0.000 1.385 5 M HN 0.346 nan 8.290 nan 0.000 0.417 6 R N -0.192 120.224 120.500 -0.141 0.000 2.090 6 R HA -0.083 4.257 4.340 0.000 0.000 0.219 6 R C 2.045 178.234 176.300 -0.185 0.000 1.100 6 R CA 0.887 56.929 56.100 -0.095 0.000 0.991 6 R CB -0.521 29.776 30.300 -0.006 0.000 0.893 6 R HN 0.375 nan 8.270 nan 0.000 0.443 7 L N 2.036 123.036 121.223 -0.372 0.000 1.990 7 L HA -0.187 4.153 4.340 0.000 0.000 0.213 7 L C 1.876 178.194 176.870 -0.920 0.000 1.072 7 L CA 2.003 56.265 54.840 -0.963 0.000 0.755 7 L CB -0.535 40.687 42.059 -1.395 0.000 0.889 7 L HN 0.133 nan 8.230 nan 0.000 0.432 8 K N -0.791 119.067 120.400 -0.903 0.000 2.044 8 K HA -0.212 4.108 4.320 0.000 0.000 0.210 8 K C 2.338 178.576 176.600 -0.603 0.000 1.049 8 K CA 1.733 57.466 56.287 -0.923 0.000 0.927 8 K CB -0.520 31.643 32.500 -0.562 0.000 0.713 8 K HN 0.505 nan 8.250 nan 0.000 0.443 9 S N 1.356 116.866 115.700 -0.316 0.000 2.351 9 S HA -0.199 4.271 4.470 0.000 0.000 0.220 9 S C 1.536 176.046 174.600 -0.150 0.000 1.035 9 S CA 1.836 59.950 58.200 -0.142 0.000 1.031 9 S CB -0.370 62.780 63.200 -0.083 0.000 0.928 9 S HN 0.186 nan 8.310 nan 0.000 0.433 10 D N 1.080 121.371 120.400 -0.181 0.000 2.172 10 D HA -0.099 4.541 4.640 0.000 0.000 0.196 10 D C 1.916 178.126 176.300 -0.151 0.000 0.999 10 D CA 1.151 55.080 54.000 -0.119 0.000 0.856 10 D CB -0.367 40.402 40.800 -0.052 0.000 0.934 10 D HN 0.418 nan 8.370 nan 0.000 0.453 11 L N -0.683 120.337 121.223 -0.338 0.000 2.034 11 L HA -0.082 4.258 4.340 0.000 0.000 0.203 11 L C 2.303 179.133 176.870 -0.066 0.000 1.074 11 L CA 0.659 55.330 54.840 -0.281 0.000 0.748 11 L CB -0.397 41.335 42.059 -0.544 0.000 0.905 11 L HN -0.058 nan 8.230 nan 0.000 0.439 12 F N 0.728 120.681 119.950 0.004 0.000 2.025 12 F HA -0.102 4.425 4.527 0.000 0.000 0.291 12 F C 2.390 178.207 175.800 0.029 0.000 1.150 12 F CA 0.751 58.772 58.000 0.035 0.000 1.166 12 F CB -1.469 37.552 39.000 0.035 0.000 0.995 12 F HN 0.092 nan 8.300 nan 0.000 0.474 13 N N 0.401 119.221 118.700 0.199 0.000 2.519 13 N HA -0.115 4.625 4.740 0.000 0.000 0.186 13 N C 1.699 177.255 175.510 0.076 0.000 1.062 13 N CA 0.659 53.777 53.050 0.113 0.000 0.910 13 N CB -0.372 38.159 38.487 0.074 0.000 0.958 13 N HN 0.374 nan 8.380 nan 0.000 0.445 14 R N -0.357 120.184 120.500 0.068 0.000 2.105 14 R HA 0.153 4.493 4.340 0.000 0.000 0.214 14 R C 0.598 176.938 176.300 0.065 0.000 1.091 14 R CA 0.322 56.453 56.100 0.052 0.000 1.007 14 R CB 0.164 30.485 30.300 0.034 0.000 0.912 14 R HN 0.037 nan 8.270 nan 0.000 0.450 15 S N 1.003 116.756 115.700 0.087 0.000 2.578 15 S HA 0.435 4.905 4.470 0.000 0.000 0.301 15 S C -2.409 172.253 174.600 0.104 0.000 1.091 15 S CA -1.784 56.470 58.200 0.091 0.000 1.032 15 S CB 1.368 64.627 63.200 0.098 0.000 1.064 15 S HN -0.044 nan 8.310 nan 0.000 0.508 16 P HA 0.101 nan 4.420 nan 0.000 0.270 16 P C -0.386 176.984 177.300 0.117 0.000 1.223 16 P CA -0.308 62.844 63.100 0.087 0.000 0.785 16 P CB 0.273 32.012 31.700 0.065 0.000 0.923 17 M N 1.973 121.645 119.600 0.121 0.000 2.242 17 M HA 0.105 4.585 4.480 0.000 0.000 0.344 17 M C -0.168 176.226 176.300 0.157 0.000 1.140 17 M CA -0.692 54.708 55.300 0.167 0.000 1.160 17 M CB 0.211 32.911 32.600 0.167 0.000 1.491 17 M HN 0.332 nan 8.290 nan 0.000 0.459 18 Y N 7.339 127.667 120.300 0.047 0.000 2.729 18 Y HA 0.099 4.649 4.550 0.000 0.000 0.331 18 Y C -1.715 174.082 175.900 -0.172 0.000 1.208 18 Y CA -1.214 56.837 58.100 -0.083 0.000 1.521 18 Y CB 0.224 38.606 38.460 -0.128 0.000 1.233 18 Y HN 0.473 nan 8.280 nan 0.000 0.539 19 P HA 0.186 nan 4.420 nan 0.000 0.253 19 P C 0.301 177.191 177.300 -0.684 0.000 1.281 19 P CA 1.109 63.928 63.100 -0.468 0.000 0.792 19 P CB -0.221 31.317 31.700 -0.269 0.000 1.193 20 G N 1.253 109.073 108.800 -1.633 0.000 2.756 20 G HA2 -0.112 3.848 3.960 0.000 0.000 0.678 20 G HA3 -0.112 3.848 3.960 0.000 0.000 0.678 20 G C -3.150 171.137 174.900 -1.021 0.000 1.349 20 G CA -0.811 43.469 45.100 -1.366 0.000 0.847 20 G HN 0.093 nan 8.290 nan 0.000 0.548 21 P HA 0.484 nan 4.420 nan 0.000 0.277 21 P C 0.159 177.354 177.300 -0.175 0.000 1.240 21 P CA 0.392 63.276 63.100 -0.360 0.000 0.798 21 P CB 1.357 32.812 31.700 -0.408 0.000 0.979 22 T N -2.693 111.820 114.554 -0.067 0.000 2.906 22 T HA 0.342 4.692 4.350 0.000 0.000 0.295 22 T C 1.078 175.792 174.700 0.023 0.000 1.075 22 T CA -0.901 61.210 62.100 0.019 0.000 1.005 22 T CB 1.695 70.565 68.868 0.005 0.000 1.136 22 T HN 0.459 nan 8.240 nan 0.000 0.498 23 K N 0.534 120.964 120.400 0.050 0.000 2.360 23 K HA -0.134 4.186 4.320 0.000 0.000 0.201 23 K C 0.634 177.220 176.600 -0.023 0.000 1.046 23 K CA 1.481 57.786 56.287 0.031 0.000 0.945 23 K CB -0.259 32.251 32.500 0.016 0.000 0.750 23 K HN 0.566 nan 8.250 nan 0.000 0.464 24 D N 1.305 121.693 120.400 -0.020 0.000 2.234 24 D HA -0.061 4.579 4.640 0.000 0.000 0.205 24 D C -0.172 176.119 176.300 -0.016 0.000 0.962 24 D CA 0.960 54.944 54.000 -0.026 0.000 0.855 24 D CB 0.116 40.905 40.800 -0.019 0.000 0.951 24 D HN 0.321 nan 8.370 nan 0.000 0.500 25 D N 0.923 121.319 120.400 -0.007 0.000 2.739 25 D HA 0.173 4.813 4.640 0.000 0.000 0.335 25 D C -2.440 173.857 176.300 -0.004 0.000 1.216 25 D CA -1.325 52.674 54.000 -0.001 0.000 0.808 25 D CB 1.246 42.055 40.800 0.014 0.000 1.121 25 D HN 0.053 nan 8.370 nan 0.000 0.499 26 P HA 0.030 nan 4.420 nan 0.000 0.266 26 P C -0.366 176.934 177.300 0.001 0.000 1.195 26 P CA -0.541 62.562 63.100 0.005 0.000 0.768 26 P CB 1.065 32.787 31.700 0.036 0.000 0.838 27 L N 3.374 124.589 121.223 -0.013 0.000 2.295 27 L HA 0.383 4.723 4.340 0.000 0.000 0.285 27 L C -0.080 176.823 176.870 0.055 0.000 1.035 27 L CA 0.081 54.934 54.840 0.021 0.000 0.806 27 L CB 1.281 43.349 42.059 0.015 0.000 1.214 27 L HN 0.255 nan 8.230 nan 0.000 0.426 28 T N 4.489 119.090 114.554 0.079 0.000 2.743 28 T HA 0.498 4.848 4.350 0.000 0.000 0.293 28 T C -0.461 174.325 174.700 0.143 0.000 0.945 28 T CA -0.286 61.867 62.100 0.087 0.000 1.030 28 T CB 0.830 69.737 68.868 0.066 0.000 0.912 28 T HN 0.348 nan 8.240 nan 0.000 0.483 29 V N 4.261 124.253 119.914 0.131 0.000 2.444 29 V HA 0.379 4.499 4.120 0.000 0.000 0.294 29 V C 0.307 176.468 176.094 0.111 0.000 1.022 29 V CA -0.796 61.607 62.300 0.171 0.000 0.850 29 V CB 1.903 33.810 31.823 0.139 0.000 0.992 29 V HN 0.922 nan 8.190 nan 0.000 0.426 30 T N 6.473 121.093 114.554 0.110 0.000 2.767 30 T HA 0.622 4.972 4.350 0.000 0.000 0.288 30 T C -0.543 174.155 174.700 -0.002 0.000 0.963 30 T CA -0.162 61.961 62.100 0.039 0.000 1.019 30 T CB 1.210 70.090 68.868 0.021 0.000 0.923 30 T HN 0.391 nan 8.240 nan 0.000 0.468 31 L N 3.019 124.197 121.223 -0.075 0.000 2.346 31 L HA 0.894 5.234 4.340 0.000 0.000 0.274 31 L C -0.057 176.619 176.870 -0.324 0.000 1.007 31 L CA 0.039 54.745 54.840 -0.223 0.000 0.818 31 L CB 1.640 43.560 42.059 -0.232 0.000 1.284 31 L HN 0.770 nan 8.230 nan 0.000 0.424 32 G N 2.648 111.122 108.800 -0.543 0.000 2.718 32 G HA2 0.621 4.581 3.960 0.000 0.000 0.295 32 G HA3 0.621 4.581 3.960 0.000 0.000 0.295 32 G C -2.014 172.422 174.900 -0.773 0.000 1.421 32 G CA -0.438 44.370 45.100 -0.485 0.000 0.902 32 G HN 0.336 nan 8.290 nan 0.000 0.501 33 F N 0.050 119.895 119.950 -0.175 0.000 2.540 33 F HA 0.583 5.110 4.527 -0.000 0.000 0.317 33 F C 0.338 176.096 175.800 -0.069 0.000 1.104 33 F CA -0.777 57.111 58.000 -0.188 0.000 0.913 33 F CB 3.111 41.879 39.000 -0.386 0.000 1.170 33 F HN 0.244 nan 8.300 nan 0.000 0.450 34 T N 4.353 119.018 114.554 0.185 0.000 2.963 34 T HA 0.299 4.649 4.350 0.000 0.000 0.343 34 T C -0.698 174.058 174.700 0.094 0.000 1.146 34 T CA -0.364 61.814 62.100 0.131 0.000 1.016 34 T CB 0.260 69.233 68.868 0.175 0.000 1.046 34 T HN 0.307 nan 8.240 nan 0.000 0.496 35 L N 3.928 125.219 121.223 0.114 0.000 2.418 35 L HA 0.267 4.607 4.340 0.000 0.000 0.274 35 L C 1.252 178.212 176.870 0.151 0.000 1.135 35 L CA 0.613 55.543 54.840 0.151 0.000 0.870 35 L CB 0.642 42.792 42.059 0.152 0.000 1.154 35 L HN 0.596 nan 8.230 nan 0.000 0.462 36 Q N 1.849 121.653 119.800 0.006 0.000 2.226 36 Q HA 0.147 4.487 4.340 0.000 0.000 0.199 36 Q C -0.319 175.528 176.000 -0.255 0.000 0.945 36 Q CA 0.705 56.424 55.803 -0.139 0.000 0.861 36 Q CB 0.526 29.097 28.738 -0.277 0.000 0.953 36 Q HN 0.720 nan 8.270 nan 0.000 0.490 37 D N -1.605 118.716 120.400 -0.132 0.000 2.720 37 D HA 0.221 4.861 4.640 0.000 0.000 0.239 37 D C -1.726 174.597 176.300 0.038 0.000 1.218 37 D CA -0.463 53.424 54.000 -0.189 0.000 0.748 37 D CB 1.243 41.932 40.800 -0.186 0.000 1.387 37 D HN -0.059 nan 8.370 nan 0.000 0.438 38 I N 2.933 123.566 120.570 0.105 0.000 2.291 38 I HA 0.148 4.318 4.170 0.000 0.000 0.290 38 I C 1.648 177.791 176.117 0.043 0.000 1.050 38 I CA -0.540 60.728 61.300 -0.053 0.000 1.245 38 I CB 1.253 39.013 38.000 -0.402 0.000 1.405 38 I HN 0.321 nan 8.210 nan 0.000 0.478 39 V N 2.329 122.253 119.914 0.018 0.000 3.649 39 V HA 0.324 4.444 4.120 0.000 0.000 0.275 39 V C 0.559 176.694 176.094 0.068 0.000 1.281 39 V CA 0.602 62.937 62.300 0.058 0.000 1.143 39 V CB -0.443 31.384 31.823 0.007 0.000 0.892 39 V HN 0.664 nan 8.190 nan 0.000 0.441 40 K N 0.194 120.606 120.400 0.019 0.000 2.572 40 K HA 0.613 4.933 4.320 0.000 0.000 0.263 40 K C -2.200 174.377 176.600 -0.037 0.000 0.932 40 K CA -0.276 56.024 56.287 0.021 0.000 0.838 40 K CB 2.847 35.346 32.500 -0.002 0.000 1.366 40 K HN 0.018 nan 8.250 nan 0.000 0.425 41 V N 2.810 122.737 119.914 0.021 0.000 2.668 41 V HA 0.380 4.500 4.120 0.000 0.000 0.304 41 V C -1.198 174.912 176.094 0.026 0.000 1.071 41 V CA -0.843 61.464 62.300 0.011 0.000 0.894 41 V CB 1.963 33.839 31.823 0.088 0.000 1.008 41 V HN 0.701 nan 8.190 nan 0.000 0.425 42 D N 2.381 122.775 120.400 -0.010 0.000 2.473 42 D HA 0.278 4.918 4.640 0.000 0.000 0.253 42 D C 0.876 177.169 176.300 -0.011 0.000 1.233 42 D CA 0.048 54.045 54.000 -0.005 0.000 0.908 42 D CB 2.295 43.084 40.800 -0.019 0.000 1.170 42 D HN 0.534 nan 8.370 nan 0.000 0.558 43 S N 1.327 117.029 115.700 0.004 0.000 2.496 43 S HA -0.105 4.365 4.470 0.000 0.000 0.224 43 S C 1.729 176.326 174.600 -0.005 0.000 0.996 43 S CA 0.854 59.054 58.200 -0.001 0.000 0.927 43 S CB -0.053 63.152 63.200 0.008 0.000 0.774 43 S HN 0.339 nan 8.310 nan 0.000 0.524 44 S N 1.863 117.562 115.700 -0.003 0.000 2.461 44 S HA -0.049 4.421 4.470 0.000 0.000 0.228 44 S C 1.792 176.387 174.600 -0.009 0.000 1.005 44 S CA 1.018 59.215 58.200 -0.004 0.000 0.942 44 S CB -0.879 62.320 63.200 -0.001 0.000 0.776 44 S HN 0.767 nan 8.310 nan 0.000 0.514 45 T N -2.547 111.998 114.554 -0.014 0.000 2.971 45 T HA 0.284 4.634 4.350 0.000 0.000 0.252 45 T C 0.235 174.918 174.700 -0.029 0.000 1.022 45 T CA 0.045 62.133 62.100 -0.019 0.000 0.980 45 T CB -0.379 68.477 68.868 -0.021 0.000 1.044 45 T HN 0.245 nan 8.240 nan 0.000 0.501 46 N N 2.443 121.122 118.700 -0.035 0.000 2.783 46 N HA -0.126 4.614 4.740 0.000 0.000 0.247 46 N C -0.488 174.966 175.510 -0.093 0.000 1.089 46 N CA 1.260 54.280 53.050 -0.050 0.000 0.690 46 N CB -1.349 37.117 38.487 -0.033 0.000 0.991 46 N HN 1.007 nan 8.380 nan 0.000 0.552 47 E N -1.842 118.289 120.200 -0.115 0.000 2.288 47 E HA 0.726 5.076 4.350 0.000 0.000 0.268 47 E C -1.000 175.446 176.600 -0.257 0.000 0.885 47 E CA -0.895 55.386 56.400 -0.198 0.000 0.767 47 E CB 2.142 31.763 29.700 -0.131 0.000 1.220 47 E HN -0.068 nan 8.360 nan 0.000 0.427 48 V N 2.125 121.744 119.914 -0.490 0.000 2.735 48 V HA 0.351 4.471 4.120 0.000 0.000 0.310 48 V C -1.144 174.737 176.094 -0.355 0.000 1.061 48 V CA -0.866 61.163 62.300 -0.452 0.000 0.913 48 V CB 2.060 33.559 31.823 -0.541 0.000 1.005 48 V HN 0.769 nan 8.190 nan 0.000 0.428 49 D N 3.747 124.068 120.400 -0.132 0.000 2.248 49 D HA 0.729 5.369 4.640 0.000 0.000 0.246 49 D C -0.691 175.645 176.300 0.061 0.000 1.027 49 D CA -0.174 53.832 54.000 0.011 0.000 0.853 49 D CB 2.156 42.954 40.800 -0.003 0.000 1.243 49 D HN 0.273 nan 8.370 nan 0.000 0.462 50 L N 0.483 121.799 121.223 0.155 0.000 2.370 50 L HA 0.626 4.966 4.340 0.000 0.000 0.266 50 L C -0.732 176.169 176.870 0.053 0.000 1.002 50 L CA -1.249 53.683 54.840 0.153 0.000 0.818 50 L CB 2.279 44.528 42.059 0.315 0.000 1.325 50 L HN -0.012 nan 8.230 nan 0.000 0.418 51 V N 2.542 122.461 119.914 0.007 0.000 2.378 51 V HA 0.485 4.605 4.120 0.000 0.000 0.288 51 V C -0.983 175.074 176.094 -0.061 0.000 1.016 51 V CA -0.517 61.712 62.300 -0.118 0.000 0.840 51 V CB 1.072 32.821 31.823 -0.123 0.000 0.994 51 V HN 0.668 nan 8.190 nan 0.000 0.431 52 Y N 3.146 123.431 120.300 -0.025 0.000 2.615 52 Y HA 0.825 5.375 4.550 0.000 0.000 0.341 52 Y C -1.593 174.335 175.900 0.046 0.000 1.089 52 Y CA -1.698 56.380 58.100 -0.037 0.000 1.049 52 Y CB 1.323 39.823 38.460 0.066 0.000 1.296 52 Y HN 0.393 nan 8.280 nan 0.000 0.470 53 Y N 0.910 121.378 120.300 0.281 0.000 2.334 53 Y HA 0.471 5.021 4.550 -0.000 0.000 0.328 53 Y C -0.126 175.904 175.900 0.217 0.000 1.130 53 Y CA -1.712 56.474 58.100 0.144 0.000 1.163 53 Y CB 1.658 40.144 38.460 0.043 0.000 1.207 53 Y HN 0.702 nan 8.280 nan 0.000 0.471 54 E N 3.251 123.593 120.200 0.237 0.000 2.216 54 E HA 0.301 4.651 4.350 0.000 0.000 0.260 54 E C -1.452 175.031 176.600 -0.196 0.000 0.880 54 E CA -0.807 55.581 56.400 -0.020 0.000 0.765 54 E CB 0.959 30.727 29.700 0.113 0.000 1.174 54 E HN 0.756 nan 8.360 nan 0.000 0.417 55 Q N 3.088 122.736 119.800 -0.254 0.000 2.222 55 Q HA 0.441 4.781 4.340 0.000 0.000 0.252 55 Q C -0.692 175.222 176.000 -0.143 0.000 0.926 55 Q CA -0.778 54.909 55.803 -0.192 0.000 0.899 55 Q CB 1.983 30.635 28.738 -0.143 0.000 1.250 55 Q HN 0.355 nan 8.270 nan 0.000 0.441 56 Q N 1.476 121.292 119.800 0.027 0.000 2.263 56 Q HA 0.429 4.769 4.340 0.000 0.000 0.266 56 Q C -1.270 174.938 176.000 0.346 0.000 1.002 56 Q CA -0.526 55.423 55.803 0.243 0.000 0.790 56 Q CB 2.497 31.504 28.738 0.448 0.000 1.272 56 Q HN 0.514 nan 8.270 nan 0.000 0.435 57 R N 2.105 122.770 120.500 0.275 0.000 2.562 57 R HA 0.667 5.007 4.340 0.000 0.000 0.298 57 R C -1.043 175.477 176.300 0.367 0.000 0.961 57 R CA -0.539 55.643 56.100 0.137 0.000 0.881 57 R CB 1.620 31.929 30.300 0.014 0.000 1.159 57 R HN 0.655 nan 8.270 nan 0.000 0.450 58 W N 0.746 122.071 121.300 0.042 0.000 3.003 58 W HA 0.622 5.282 4.660 0.000 0.000 0.362 58 W C -1.535 174.989 176.519 0.008 0.000 1.213 58 W CA -1.139 56.236 57.345 0.050 0.000 1.157 58 W CB 1.253 30.794 29.460 0.134 0.000 1.493 58 W HN 0.267 nan 8.180 nan 0.000 0.589 59 K N 1.544 122.054 120.400 0.183 0.000 2.535 59 K HA 0.573 4.893 4.320 0.000 0.000 0.251 59 K C -1.971 174.636 176.600 0.012 0.000 0.942 59 K CA -0.583 55.700 56.287 -0.006 0.000 0.798 59 K CB 1.706 34.183 32.500 -0.039 0.000 1.267 59 K HN 0.705 nan 8.250 nan 0.000 0.434 60 L N 3.927 125.118 121.223 -0.052 0.000 2.362 60 L HA 0.335 4.675 4.340 0.000 0.000 0.275 60 L C 0.812 177.619 176.870 -0.106 0.000 0.998 60 L CA -0.967 53.795 54.840 -0.130 0.000 0.820 60 L CB 1.747 43.703 42.059 -0.170 0.000 1.270 60 L HN 0.716 nan 8.230 nan 0.000 0.415 61 N N 0.739 119.369 118.700 -0.116 0.000 2.120 61 N HA -0.153 4.587 4.740 0.000 0.000 0.188 61 N C 1.777 177.275 175.510 -0.021 0.000 1.024 61 N CA 1.700 54.714 53.050 -0.061 0.000 0.852 61 N CB 0.013 38.472 38.487 -0.047 0.000 1.003 61 N HN 0.710 nan 8.380 nan 0.000 0.424 62 S N 0.085 115.766 115.700 -0.031 0.000 2.469 62 S HA -0.024 4.446 4.470 0.000 0.000 0.238 62 S C 1.549 176.203 174.600 0.090 0.000 0.998 62 S CA 0.573 58.794 58.200 0.034 0.000 0.957 62 S CB -0.356 62.867 63.200 0.039 0.000 0.764 62 S HN 0.267 nan 8.310 nan 0.000 0.514 63 L N 0.507 121.783 121.223 0.088 0.000 2.728 63 L HA 0.393 4.733 4.340 0.000 0.000 0.235 63 L C 0.418 177.434 176.870 0.244 0.000 1.197 63 L CA -0.176 54.774 54.840 0.184 0.000 0.992 63 L CB -0.333 41.820 42.059 0.158 0.000 1.263 63 L HN 0.273 nan 8.230 nan 0.000 0.484 64 M N 0.321 120.018 119.600 0.162 0.000 2.288 64 M HA 0.351 4.831 4.480 0.000 0.000 0.334 64 M C -0.788 175.697 176.300 0.309 0.000 1.150 64 M CA -0.200 55.167 55.300 0.112 0.000 1.118 64 M CB 1.370 33.982 32.600 0.019 0.000 1.501 64 M HN 0.161 nan 8.290 nan 0.000 0.462 65 W N 0.944 122.292 121.300 0.080 0.000 3.153 65 W HA 0.469 5.129 4.660 0.000 0.000 0.316 65 W C -2.178 174.435 176.519 0.156 0.000 1.255 65 W CA -1.014 56.392 57.345 0.101 0.000 1.192 65 W CB 0.390 29.852 29.460 0.003 0.000 1.400 65 W HN 0.469 nan 8.180 nan 0.000 0.568 66 D N 2.600 123.215 120.400 0.357 0.000 2.313 66 D HA 0.407 5.047 4.640 0.000 0.000 0.239 66 D C -1.538 174.984 176.300 0.371 0.000 1.142 66 D CA -2.428 51.688 54.000 0.194 0.000 0.847 66 D CB 2.144 43.037 40.800 0.154 0.000 1.082 66 D HN 0.093 nan 8.370 nan 0.000 0.480 67 P HA -0.093 nan 4.420 nan 0.000 0.220 67 P C 0.988 178.405 177.300 0.196 0.000 1.148 67 P CA 0.687 63.932 63.100 0.243 0.000 0.803 67 P CB 0.143 31.791 31.700 -0.086 0.000 0.782 68 N N -0.174 118.582 118.700 0.093 0.000 2.550 68 N HA -0.096 4.644 4.740 0.000 0.000 0.186 68 N C 0.759 176.286 175.510 0.029 0.000 1.110 68 N CA 0.609 53.688 53.050 0.047 0.000 0.912 68 N CB 0.123 38.615 38.487 0.010 0.000 0.968 68 N HN 0.244 nan 8.380 nan 0.000 0.448 69 E N -0.922 119.315 120.200 0.062 0.000 2.476 69 E HA 0.030 4.380 4.350 0.000 0.000 0.196 69 E C -0.751 175.586 176.600 -0.439 0.000 1.029 69 E CA 0.036 56.352 56.400 -0.139 0.000 0.896 69 E CB 0.441 30.078 29.700 -0.106 0.000 1.012 69 E HN 0.312 nan 8.360 nan 0.000 0.475 70 Y N -0.507 119.808 120.300 0.025 0.000 2.810 70 Y HA 0.256 4.806 4.550 0.000 0.000 0.272 70 Y C 0.769 176.659 175.900 -0.017 0.000 0.938 70 Y CA -0.503 57.577 58.100 -0.033 0.000 1.129 70 Y CB 1.176 39.570 38.460 -0.111 0.000 1.192 70 Y HN 0.068 nan 8.280 nan 0.000 0.630 71 G N 1.327 110.173 108.800 0.077 0.000 2.283 71 G HA2 -0.389 3.572 3.960 0.000 0.000 0.280 71 G HA3 -0.389 3.572 3.960 0.000 0.000 0.280 71 G C 0.375 175.320 174.900 0.074 0.000 1.029 71 G CA 0.657 45.790 45.100 0.055 0.000 0.840 71 G HN 0.602 nan 8.290 nan 0.000 0.505 72 N N -1.808 116.950 118.700 0.096 0.000 2.754 72 N HA -0.202 4.538 4.740 0.000 0.000 0.248 72 N C 0.507 176.088 175.510 0.119 0.000 1.093 72 N CA 1.656 54.757 53.050 0.084 0.000 0.699 72 N CB -1.508 37.003 38.487 0.040 0.000 1.016 72 N HN 1.436 nan 8.380 nan 0.000 0.552 73 I N -2.450 118.236 120.570 0.194 0.000 2.315 73 I HA 0.386 4.556 4.170 0.000 0.000 0.291 73 I C 1.580 177.940 176.117 0.404 0.000 1.006 73 I CA -0.560 60.882 61.300 0.238 0.000 1.265 73 I CB 1.490 39.592 38.000 0.169 0.000 1.387 73 I HN 0.028 nan 8.210 nan 0.000 0.475 74 T N 0.988 115.724 114.554 0.302 0.000 3.054 74 T HA 0.166 4.516 4.350 0.000 0.000 0.259 74 T C 0.145 175.110 174.700 0.442 0.000 1.092 74 T CA 0.858 63.123 62.100 0.275 0.000 1.121 74 T CB -0.568 68.388 68.868 0.146 0.000 0.912 74 T HN 0.916 nan 8.240 nan 0.000 0.489 75 D N 0.080 120.813 120.400 0.556 0.000 2.764 75 D HA 0.494 5.134 4.640 0.000 0.000 0.293 75 D C -1.166 175.455 176.300 0.534 0.000 1.287 75 D CA -1.151 53.198 54.000 0.580 0.000 0.768 75 D CB 0.343 41.277 40.800 0.222 0.000 1.288 75 D HN 0.245 nan 8.370 nan 0.000 0.426 76 F N -2.770 117.280 119.950 0.167 0.000 2.668 76 F HA 0.820 5.347 4.527 -0.000 0.000 0.309 76 F C -1.131 174.709 175.800 0.067 0.000 1.117 76 F CA -1.294 56.744 58.000 0.064 0.000 0.951 76 F CB 1.240 40.226 39.000 -0.023 0.000 1.323 76 F HN 0.267 nan 8.300 nan 0.000 0.451 77 R N 0.478 121.040 120.500 0.104 0.000 2.428 77 R HA 0.763 5.103 4.340 0.000 0.000 0.294 77 R C -0.719 175.653 176.300 0.121 0.000 1.000 77 R CA -0.558 55.548 56.100 0.009 0.000 0.960 77 R CB 1.684 32.005 30.300 0.035 0.000 1.076 77 R HN 0.900 nan 8.270 nan 0.000 0.475 78 T N 0.156 114.746 114.554 0.060 0.000 2.923 78 T HA 0.233 4.583 4.350 0.000 0.000 0.311 78 T C -0.885 173.849 174.700 0.057 0.000 1.183 78 T CA -0.636 61.561 62.100 0.162 0.000 1.020 78 T CB 1.213 70.322 68.868 0.401 0.000 1.165 78 T HN 0.568 nan 8.240 nan 0.000 0.482 79 S N 2.583 118.309 115.700 0.043 0.000 2.626 79 S HA 0.166 4.636 4.470 0.000 0.000 0.303 79 S C 1.747 176.312 174.600 -0.058 0.000 1.256 79 S CA 0.336 58.535 58.200 -0.002 0.000 1.069 79 S CB -0.002 63.188 63.200 -0.017 0.000 0.807 79 S HN 0.979 nan 8.310 nan 0.000 0.500 80 A N 4.626 127.407 122.820 -0.065 0.000 2.139 80 A HA 0.081 4.401 4.320 0.000 0.000 0.221 80 A C 2.201 179.669 177.584 -0.194 0.000 1.159 80 A CA 1.666 53.583 52.037 -0.200 0.000 0.662 80 A CB -1.004 17.769 19.000 -0.378 0.000 0.796 80 A HN 1.396 nan 8.150 nan 0.000 0.463 81 A N -0.661 122.078 122.820 -0.134 0.000 2.208 81 A HA 0.096 4.416 4.320 0.000 0.000 0.209 81 A C 1.289 178.773 177.584 -0.166 0.000 1.161 81 A CA 1.083 53.045 52.037 -0.125 0.000 0.782 81 A CB -0.217 18.733 19.000 -0.083 0.000 0.816 81 A HN 0.394 nan 8.150 nan 0.000 0.477 82 D N 0.029 120.280 120.400 -0.249 0.000 2.289 82 D HA 0.096 4.736 4.640 0.000 0.000 0.207 82 D C 0.945 176.979 176.300 -0.444 0.000 0.966 82 D CA 0.798 54.488 54.000 -0.517 0.000 0.868 82 D CB 0.013 40.316 40.800 -0.829 0.000 0.943 82 D HN 0.730 nan 8.370 nan 0.000 0.514 83 I N -4.177 116.291 120.570 -0.169 0.000 2.957 83 I HA 0.513 4.683 4.170 0.000 0.000 0.310 83 I C -0.712 175.500 176.117 0.159 0.000 1.063 83 I CA -1.488 59.852 61.300 0.066 0.000 1.033 83 I CB 1.799 39.896 38.000 0.163 0.000 1.230 83 I HN -0.207 nan 8.210 nan 0.000 0.447 84 W N 4.229 125.615 121.300 0.144 0.000 2.238 84 W HA 0.549 5.209 4.660 -0.000 0.000 0.321 84 W C -0.382 176.186 176.519 0.080 0.000 1.293 84 W CA 0.445 57.865 57.345 0.124 0.000 1.204 84 W CB 1.004 30.624 29.460 0.266 0.000 1.167 84 W HN 0.789 nan 8.180 nan 0.000 0.553 85 T N 4.074 118.118 114.554 -0.850 0.000 2.906 85 T HA 0.651 5.001 4.350 0.000 0.000 0.295 85 T C -2.671 171.004 174.700 -1.710 0.000 1.061 85 T CA -2.170 59.274 62.100 -1.093 0.000 1.000 85 T CB 1.720 70.210 68.868 -0.631 0.000 1.103 85 T HN 0.232 nan 8.240 nan 0.000 0.486 86 P HA 0.302 nan 4.420 nan 0.000 0.274 86 P C -0.143 176.907 177.300 -0.416 0.000 1.256 86 P CA -0.339 62.189 63.100 -0.953 0.000 0.795 86 P CB 0.427 31.769 31.700 -0.596 0.000 1.038 87 D N -0.324 120.002 120.400 -0.123 0.000 2.525 87 D HA 0.046 4.686 4.640 0.000 0.000 0.229 87 D C 0.008 176.399 176.300 0.152 0.000 1.202 87 D CA -0.133 53.892 54.000 0.041 0.000 0.828 87 D CB -0.514 40.377 40.800 0.152 0.000 1.008 87 D HN 0.023 nan 8.370 nan 0.000 0.493 88 I N 1.967 122.605 120.570 0.112 0.000 2.769 88 I HA 0.046 4.216 4.170 0.000 0.000 0.285 88 I C 0.434 176.685 176.117 0.224 0.000 1.173 88 I CA 0.494 61.895 61.300 0.168 0.000 1.389 88 I CB -0.829 37.248 38.000 0.128 0.000 1.404 88 I HN -0.076 nan 8.210 nan 0.000 0.544 89 T N 4.996 119.691 114.554 0.236 0.000 2.908 89 T HA 0.683 5.033 4.350 0.000 0.000 0.290 89 T C 0.163 174.848 174.700 -0.025 0.000 1.034 89 T CA -0.668 61.558 62.100 0.209 0.000 1.010 89 T CB 2.083 71.120 68.868 0.282 0.000 1.068 89 T HN 0.667 nan 8.240 nan 0.000 0.481 90 A N 0.891 123.577 122.820 -0.223 0.000 2.440 90 A HA 0.439 4.759 4.320 0.000 0.000 0.251 90 A C 0.072 177.570 177.584 -0.143 0.000 1.089 90 A CA -0.085 51.488 52.037 -0.773 0.000 0.779 90 A CB -0.104 18.457 19.000 -0.732 0.000 1.022 90 A HN 0.898 nan 8.150 nan 0.000 0.492 91 Y N 1.245 121.423 120.300 -0.205 0.000 2.448 91 Y HA 0.040 4.590 4.550 0.000 0.000 0.289 91 Y C 2.038 177.951 175.900 0.022 0.000 1.114 91 Y CA 0.935 59.037 58.100 0.003 0.000 1.235 91 Y CB 0.038 38.469 38.460 -0.048 0.000 1.045 91 Y HN 0.697 nan 8.280 nan 0.000 0.554 92 S N -0.630 115.142 115.700 0.119 0.000 2.592 92 S HA 0.288 4.758 4.470 0.000 0.000 0.243 92 S C 0.183 174.875 174.600 0.154 0.000 1.160 92 S CA -0.495 57.782 58.200 0.129 0.000 1.145 92 S CB -0.562 62.718 63.200 0.134 0.000 0.909 92 S HN 0.154 nan 8.310 nan 0.000 0.487 93 S N 1.092 116.865 115.700 0.122 0.000 2.624 93 S HA 0.502 4.972 4.470 0.000 0.000 0.263 93 S C 0.973 175.632 174.600 0.098 0.000 1.287 93 S CA 0.208 58.487 58.200 0.132 0.000 0.990 93 S CB 0.962 64.214 63.200 0.086 0.000 0.950 93 S HN 0.612 nan 8.310 nan 0.000 0.561 94 T N -2.314 112.287 114.554 0.078 0.000 2.958 94 T HA 0.361 4.711 4.350 0.000 0.000 0.256 94 T C 0.363 175.079 174.700 0.026 0.000 0.983 94 T CA -0.515 61.610 62.100 0.042 0.000 0.924 94 T CB -0.077 68.804 68.868 0.022 0.000 1.136 94 T HN 0.706 nan 8.240 nan 0.000 0.506 95 R N 1.176 121.694 120.500 0.030 0.000 2.774 95 R HA 0.586 4.926 4.340 0.000 0.000 0.272 95 R C -3.289 173.019 176.300 0.012 0.000 1.000 95 R CA -2.219 53.890 56.100 0.015 0.000 0.906 95 R CB 0.440 30.748 30.300 0.012 0.000 1.227 95 R HN -0.002 nan 8.270 nan 0.000 0.468 96 P HA 0.021 nan 4.420 nan 0.000 0.267 96 P C -0.316 176.986 177.300 0.003 0.000 1.205 96 P CA -0.282 62.811 63.100 -0.011 0.000 0.765 96 P CB 0.429 32.117 31.700 -0.020 0.000 0.828 97 V N 4.316 124.237 119.914 0.013 0.000 2.599 97 V HA -0.062 4.058 4.120 0.000 0.000 0.300 97 V C 0.783 176.881 176.094 0.007 0.000 1.034 97 V CA 0.400 62.716 62.300 0.028 0.000 1.115 97 V CB -0.347 31.513 31.823 0.062 0.000 0.934 97 V HN 0.509 nan 8.190 nan 0.000 0.485 98 Q N 3.226 123.021 119.800 -0.009 0.000 2.303 98 Q HA 0.441 4.781 4.340 0.000 0.000 0.257 98 Q C -0.782 175.201 176.000 -0.029 0.000 0.941 98 Q CA -0.592 55.201 55.803 -0.018 0.000 0.931 98 Q CB 1.908 30.632 28.738 -0.024 0.000 1.215 98 Q HN 0.654 nan 8.270 nan 0.000 0.437 99 V N 4.766 124.673 119.914 -0.012 0.000 2.488 99 V HA 0.058 4.178 4.120 0.000 0.000 0.277 99 V C 0.895 176.980 176.094 -0.016 0.000 1.046 99 V CA 0.078 62.372 62.300 -0.010 0.000 0.986 99 V CB 0.627 32.462 31.823 0.018 0.000 0.989 99 V HN 0.795 nan 8.190 nan 0.000 0.475 100 L N 3.737 124.947 121.223 -0.022 0.000 2.640 100 L HA 0.259 4.599 4.340 0.000 0.000 0.230 100 L C 0.802 177.670 176.870 -0.003 0.000 1.123 100 L CA 0.202 55.033 54.840 -0.015 0.000 0.900 100 L CB 0.072 42.119 42.059 -0.019 0.000 1.146 100 L HN 0.842 nan 8.230 nan 0.000 0.484 101 S N -1.728 113.969 115.700 -0.005 0.000 2.720 101 S HA 0.712 5.182 4.470 0.000 0.000 0.287 101 S C -2.855 171.746 174.600 0.001 0.000 1.168 101 S CA -1.219 56.975 58.200 -0.010 0.000 0.832 101 S CB 1.294 64.472 63.200 -0.036 0.000 1.166 101 S HN -0.208 nan 8.310 nan 0.000 0.493 102 P HA 0.243 nan 4.420 nan 0.000 0.271 102 P C -1.191 176.145 177.300 0.060 0.000 1.233 102 P CA -0.161 62.954 63.100 0.026 0.000 0.789 102 P CB 0.098 31.809 31.700 0.018 0.000 0.951 103 Q N 1.068 120.935 119.800 0.113 0.000 2.456 103 Q HA 0.551 4.891 4.340 0.000 0.000 0.252 103 Q C -0.652 175.471 176.000 0.204 0.000 1.042 103 Q CA -0.131 55.827 55.803 0.258 0.000 0.766 103 Q CB 0.724 29.635 28.738 0.288 0.000 1.196 103 Q HN 0.411 nan 8.270 nan 0.000 0.504 104 I N 1.291 121.995 120.570 0.224 0.000 2.607 104 I HA 0.632 4.802 4.170 0.000 0.000 0.290 104 I C -0.637 175.579 176.117 0.164 0.000 1.129 104 I CA -0.705 60.670 61.300 0.125 0.000 1.042 104 I CB 2.021 40.061 38.000 0.067 0.000 1.242 104 I HN 0.502 nan 8.210 nan 0.000 0.421 105 A N 5.084 127.950 122.820 0.076 0.000 2.312 105 A HA 0.891 5.211 4.320 0.000 0.000 0.310 105 A C -1.281 176.249 177.584 -0.089 0.000 1.139 105 A CA -0.668 51.388 52.037 0.031 0.000 0.886 105 A CB 2.008 20.981 19.000 -0.045 0.000 1.350 105 A HN 0.449 nan 8.150 nan 0.000 0.479 106 V N 0.219 120.036 119.914 -0.162 0.000 2.588 106 V HA 0.637 4.757 4.120 0.000 0.000 0.304 106 V C -1.326 174.576 176.094 -0.320 0.000 1.042 106 V CA -0.416 61.747 62.300 -0.228 0.000 0.877 106 V CB 1.678 33.414 31.823 -0.145 0.000 0.996 106 V HN 0.734 nan 8.190 nan 0.000 0.425 107 V N 5.707 125.338 119.914 -0.470 0.000 2.487 107 V HA 0.590 4.710 4.120 0.000 0.000 0.298 107 V C 0.199 176.242 176.094 -0.086 0.000 1.028 107 V CA -0.351 61.739 62.300 -0.350 0.000 0.860 107 V CB 2.102 33.661 31.823 -0.440 0.000 0.991 107 V HN 0.969 nan 8.190 nan 0.000 0.427 108 T N 2.026 116.521 114.554 -0.099 0.000 2.925 108 T HA 0.304 4.654 4.350 0.000 0.000 0.285 108 T C 1.152 175.494 174.700 -0.596 0.000 1.021 108 T CA -0.119 61.876 62.100 -0.175 0.000 1.042 108 T CB 1.139 69.870 68.868 -0.228 0.000 1.037 108 T HN 0.996 nan 8.240 nan 0.000 0.481 109 H N 0.541 118.899 119.070 -1.186 0.000 2.518 109 H HA -0.115 4.441 4.556 0.000 0.000 0.294 109 H C 1.130 175.959 175.328 -0.832 0.000 1.083 109 H CA 1.938 56.832 56.048 -1.924 0.000 1.264 109 H CB -0.276 28.432 29.762 -1.757 0.000 1.370 109 H HN 0.596 nan 8.280 nan 0.000 0.560 110 D N -1.232 118.608 120.400 -0.933 0.000 2.339 110 D HA 0.129 4.769 4.640 0.000 0.000 0.217 110 D C 1.800 177.915 176.300 -0.308 0.000 1.050 110 D CA 0.478 54.155 54.000 -0.539 0.000 0.856 110 D CB -0.003 40.483 40.800 -0.523 0.000 0.922 110 D HN 0.581 nan 8.370 nan 0.000 0.518 111 G N -0.386 108.248 108.800 -0.275 0.000 2.176 111 G HA2 -0.274 3.686 3.960 0.000 0.000 0.232 111 G HA3 -0.274 3.686 3.960 0.000 0.000 0.232 111 G C 0.312 175.101 174.900 -0.184 0.000 0.986 111 G CA 0.046 45.059 45.100 -0.146 0.000 0.643 111 G HN 0.344 nan 8.290 nan 0.000 0.522 112 S N 0.468 116.026 115.700 -0.237 0.000 2.509 112 S HA 0.419 4.889 4.470 0.000 0.000 0.287 112 S C 0.566 174.972 174.600 -0.324 0.000 1.248 112 S CA 0.176 58.226 58.200 -0.250 0.000 1.089 112 S CB 1.365 64.428 63.200 -0.228 0.000 0.900 112 S HN 0.647 nan 8.310 nan 0.000 0.496 113 V N 6.048 125.659 119.914 -0.505 0.000 2.547 113 V HA 0.571 4.691 4.120 0.000 0.000 0.299 113 V C 0.065 175.709 176.094 -0.750 0.000 1.040 113 V CA -0.552 61.307 62.300 -0.736 0.000 0.913 113 V CB 1.799 32.857 31.823 -1.276 0.000 0.992 113 V HN 0.821 nan 8.190 nan 0.000 0.449 114 M N 4.576 123.865 119.600 -0.519 0.000 2.433 114 M HA 0.625 5.105 4.480 0.000 0.000 0.290 114 M C -2.338 173.911 176.300 -0.084 0.000 1.173 114 M CA -0.573 54.545 55.300 -0.304 0.000 0.905 114 M CB 2.554 35.044 32.600 -0.184 0.000 1.692 114 M HN 0.687 nan 8.290 nan 0.000 0.462 115 F N 6.503 126.356 119.950 -0.161 0.000 3.055 115 F HA 0.495 5.022 4.527 0.000 0.000 0.358 115 F C -2.100 173.702 175.800 0.003 0.000 1.262 115 F CA -0.801 57.172 58.000 -0.044 0.000 1.172 115 F CB 0.911 39.967 39.000 0.092 0.000 1.503 115 F HN 0.366 nan 8.300 nan 0.000 0.621 116 I N 6.743 127.049 120.570 -0.440 0.000 2.583 116 I HA 0.377 4.547 4.170 0.000 0.000 0.276 116 I C -2.916 172.953 176.117 -0.413 0.000 1.089 116 I CA -1.420 59.619 61.300 -0.434 0.000 1.103 116 I CB 1.270 39.127 38.000 -0.238 0.000 1.209 116 I HN 0.232 nan 8.210 nan 0.000 0.484 117 P HA 0.585 nan 4.420 nan 0.000 0.283 117 P C -0.552 176.692 177.300 -0.093 0.000 1.278 117 P CA -0.412 62.533 63.100 -0.258 0.000 0.834 117 P CB 1.772 33.329 31.700 -0.239 0.000 1.150 118 A N 1.301 124.113 122.820 -0.013 0.000 2.304 118 A HA 0.594 4.914 4.320 0.000 0.000 0.301 118 A C -0.321 177.235 177.584 -0.048 0.000 1.132 118 A CA -0.299 51.801 52.037 0.105 0.000 0.819 118 A CB 0.374 19.496 19.000 0.203 0.000 1.094 118 A HN 0.501 nan 8.150 nan 0.000 0.492 119 Q N 0.741 120.416 119.800 -0.209 0.000 2.416 119 Q HA 0.444 4.784 4.340 0.000 0.000 0.281 119 Q C -1.159 174.574 176.000 -0.444 0.000 1.067 119 Q CA -0.662 54.938 55.803 -0.337 0.000 0.809 119 Q CB 2.698 31.140 28.738 -0.492 0.000 1.418 119 Q HN 0.791 nan 8.270 nan 0.000 0.411 120 R N 1.587 121.938 120.500 -0.249 0.000 2.437 120 R HA 0.609 4.949 4.340 0.000 0.000 0.310 120 R C -1.507 174.746 176.300 -0.078 0.000 0.955 120 R CA -0.651 55.349 56.100 -0.167 0.000 0.851 120 R CB 0.975 31.224 30.300 -0.085 0.000 1.161 120 R HN 0.540 nan 8.270 nan 0.000 0.446 121 L N 2.435 123.665 121.223 0.012 0.000 2.386 121 L HA 0.480 4.820 4.340 0.000 0.000 0.271 121 L C -1.263 175.736 176.870 0.216 0.000 0.993 121 L CA -0.057 54.879 54.840 0.160 0.000 0.819 121 L CB 2.491 44.754 42.059 0.340 0.000 1.294 121 L HN 0.517 nan 8.230 nan 0.000 0.414 122 S N 4.876 120.679 115.700 0.172 0.000 2.456 122 S HA 0.776 5.246 4.470 0.000 0.000 0.316 122 S C -0.886 173.831 174.600 0.196 0.000 1.089 122 S CA -0.366 57.907 58.200 0.122 0.000 1.101 122 S CB 0.555 63.775 63.200 0.035 0.000 0.995 122 S HN 0.487 nan 8.310 nan 0.000 0.468 123 F N 0.010 119.969 119.950 0.014 0.000 2.650 123 F HA 0.704 5.231 4.527 0.000 0.000 0.320 123 F C -0.845 174.963 175.800 0.012 0.000 1.091 123 F CA -1.724 56.281 58.000 0.008 0.000 0.962 123 F CB 0.844 39.842 39.000 -0.003 0.000 1.363 123 F HN 0.279 nan 8.300 nan 0.000 0.482 124 M N 2.775 122.425 119.600 0.084 0.000 2.227 124 M HA 0.383 4.863 4.480 0.000 0.000 0.349 124 M C -0.858 175.421 176.300 -0.035 0.000 1.443 124 M CA -0.018 55.276 55.300 -0.010 0.000 1.110 124 M CB 0.559 33.202 32.600 0.071 0.000 1.773 124 M HN 0.723 nan 8.290 nan 0.000 0.463 125 c N 4.073 122.582 118.600 -0.152 0.000 2.833 125 c HA 0.203 4.773 4.570 0.000 0.000 0.383 125 c C -0.794 173.262 174.090 -0.056 0.000 1.058 125 c CA -0.992 55.290 56.329 -0.078 0.000 1.259 125 c CB 0.895 43.313 42.510 -0.154 0.000 1.726 125 c HN 0.895 nan 8.230 nan 0.000 0.484 126 D N 7.097 127.489 120.400 -0.013 0.000 2.363 126 D HA 0.200 4.840 4.640 0.000 0.000 0.263 126 D C -1.441 174.849 176.300 -0.017 0.000 1.258 126 D CA -1.000 52.991 54.000 -0.016 0.000 0.907 126 D CB 1.427 42.223 40.800 -0.007 0.000 1.107 126 D HN 0.541 nan 8.370 nan 0.000 0.495 127 P HA 0.072 nan 4.420 nan 0.000 0.263 127 P C -0.035 177.232 177.300 -0.056 0.000 1.448 127 P CA -0.224 62.857 63.100 -0.032 0.000 0.983 127 P CB -0.316 31.392 31.700 0.014 0.000 1.481 128 T N -2.459 112.071 114.554 -0.041 0.000 2.902 128 T HA 0.415 4.765 4.350 0.000 0.000 0.301 128 T C 1.310 175.974 174.700 -0.059 0.000 1.012 128 T CA 0.665 62.743 62.100 -0.037 0.000 1.151 128 T CB 0.403 69.257 68.868 -0.023 0.000 0.946 128 T HN 0.275 nan 8.240 nan 0.000 0.542 129 G N 1.484 110.250 108.800 -0.057 0.000 2.253 129 G HA2 -0.314 3.646 3.960 0.000 0.000 0.209 129 G HA3 -0.314 3.646 3.960 0.000 0.000 0.209 129 G C 0.890 175.732 174.900 -0.097 0.000 0.997 129 G CA 0.193 45.251 45.100 -0.070 0.000 0.640 129 G HN 1.153 nan 8.290 nan 0.000 0.496 130 V N 2.335 122.174 119.914 -0.125 0.000 2.527 130 V HA -0.146 3.974 4.120 0.000 0.000 0.255 130 V C 2.120 178.201 176.094 -0.022 0.000 1.081 130 V CA 3.283 65.495 62.300 -0.146 0.000 1.092 130 V CB -0.170 31.611 31.823 -0.070 0.000 0.673 130 V HN 0.742 nan 8.190 nan 0.000 0.470 131 D N -0.680 119.719 120.400 -0.002 0.000 2.368 131 D HA 0.078 4.718 4.640 0.000 0.000 0.218 131 D C 0.870 177.167 176.300 -0.005 0.000 1.112 131 D CA 0.624 54.632 54.000 0.013 0.000 0.834 131 D CB -0.094 40.718 40.800 0.020 0.000 0.953 131 D HN 0.617 nan 8.370 nan 0.000 0.505 132 S N -0.631 115.056 115.700 -0.021 0.000 2.669 132 S HA 0.148 4.618 4.470 0.000 0.000 0.270 132 S C 1.009 175.598 174.600 -0.018 0.000 1.225 132 S CA -0.663 57.524 58.200 -0.021 0.000 0.991 132 S CB 2.312 65.495 63.200 -0.029 0.000 0.987 132 S HN -0.022 nan 8.310 nan 0.000 0.552 133 E N 0.348 120.540 120.200 -0.014 0.000 2.338 133 E HA -0.123 4.227 4.350 0.000 0.000 0.197 133 E C 0.990 177.582 176.600 -0.013 0.000 1.007 133 E CA 1.034 57.428 56.400 -0.010 0.000 0.849 133 E CB -0.007 29.689 29.700 -0.008 0.000 0.774 133 E HN 0.827 nan 8.360 nan 0.000 0.506 134 E N -1.192 118.995 120.200 -0.023 0.000 2.413 134 E HA 0.218 4.568 4.350 0.000 0.000 0.203 134 E C 1.055 177.624 176.600 -0.051 0.000 0.957 134 E CA 0.335 56.718 56.400 -0.029 0.000 0.950 134 E CB 0.533 30.216 29.700 -0.027 0.000 0.957 134 E HN 0.250 nan 8.360 nan 0.000 0.497 135 G N 1.096 109.852 108.800 -0.072 0.000 2.539 135 G HA2 -0.280 3.680 3.960 0.000 0.000 0.256 135 G HA3 -0.280 3.680 3.960 0.000 0.000 0.256 135 G C -0.470 174.310 174.900 -0.200 0.000 1.233 135 G CA -0.154 44.860 45.100 -0.145 0.000 0.936 135 G HN 0.404 nan 8.290 nan 0.000 0.571 136 V N -0.670 119.035 119.914 -0.348 0.000 3.087 136 V HA 0.771 4.891 4.120 0.000 0.000 0.306 136 V C -0.312 175.626 176.094 -0.260 0.000 1.187 136 V CA 0.367 62.477 62.300 -0.317 0.000 0.999 136 V CB 2.287 33.883 31.823 -0.379 0.000 1.049 136 V HN 1.478 nan 8.190 nan 0.000 0.431 137 T N 4.268 118.777 114.554 -0.075 0.000 2.770 137 T HA 0.496 4.846 4.350 0.000 0.000 0.283 137 T C -0.477 174.304 174.700 0.135 0.000 0.988 137 T CA -0.167 61.967 62.100 0.056 0.000 0.957 137 T CB 0.668 69.561 68.868 0.042 0.000 0.930 137 T HN 0.792 nan 8.240 nan 0.000 0.443 138 c N 2.942 121.717 118.600 0.293 0.000 2.397 138 c HA 0.981 5.551 4.570 0.000 0.000 0.343 138 c C 0.452 174.700 174.090 0.263 0.000 1.188 138 c CA -0.417 56.125 56.329 0.355 0.000 1.992 138 c CB 0.595 43.443 42.510 0.564 0.000 2.358 138 c HN 1.045 nan 8.230 nan 0.000 0.518 139 A N 1.259 124.236 122.820 0.262 0.000 2.517 139 A HA 0.770 5.090 4.320 0.000 0.000 0.297 139 A C -1.475 176.119 177.584 0.016 0.000 1.050 139 A CA -0.386 51.704 52.037 0.089 0.000 0.694 139 A CB 1.450 20.494 19.000 0.074 0.000 1.277 139 A HN 1.267 nan 8.150 nan 0.000 0.400 140 V N 2.475 122.281 119.914 -0.179 0.000 2.711 140 V HA 0.539 4.659 4.120 0.000 0.000 0.304 140 V C -0.970 175.024 176.094 -0.166 0.000 1.097 140 V CA -0.679 61.462 62.300 -0.266 0.000 0.906 140 V CB 1.863 33.253 31.823 -0.722 0.000 1.015 140 V HN 0.913 nan 8.190 nan 0.000 0.427 141 K N 5.611 125.944 120.400 -0.111 0.000 2.174 141 K HA 0.594 4.914 4.320 0.000 0.000 0.275 141 K C -1.353 175.040 176.600 -0.346 0.000 1.015 141 K CA -0.060 56.197 56.287 -0.049 0.000 0.933 141 K CB 1.369 33.942 32.500 0.121 0.000 1.025 141 K HN 0.566 nan 8.250 nan 0.000 0.463 142 F N 0.194 119.972 119.950 -0.287 0.000 2.532 142 F HA 0.612 5.139 4.527 0.000 0.000 0.321 142 F C 0.679 176.206 175.800 -0.454 0.000 1.089 142 F CA -0.366 57.415 58.000 -0.364 0.000 0.926 142 F CB 2.539 41.504 39.000 -0.058 0.000 1.168 142 F HN 0.626 nan 8.300 nan 0.000 0.459 143 G N 0.406 108.935 108.800 -0.453 0.000 2.523 143 G HA2 0.367 4.327 3.960 0.000 0.000 0.291 143 G HA3 0.367 4.327 3.960 0.000 0.000 0.291 143 G C -1.620 173.324 174.900 0.074 0.000 1.450 143 G CA -0.889 44.119 45.100 -0.152 0.000 0.790 143 G HN 0.591 nan 8.290 nan 0.000 0.496 144 S N -0.315 115.522 115.700 0.228 0.000 2.558 144 S HA 0.068 4.538 4.470 0.000 0.000 0.288 144 S C 1.147 175.984 174.600 0.396 0.000 1.318 144 S CA -0.056 58.331 58.200 0.313 0.000 1.056 144 S CB 0.205 63.615 63.200 0.349 0.000 0.853 144 S HN 0.548 nan 8.310 nan 0.000 0.505 145 W N 4.277 125.707 121.300 0.216 0.000 2.379 145 W HA -0.081 4.579 4.660 0.000 0.000 0.307 145 W C 1.529 178.112 176.519 0.107 0.000 1.200 145 W CA 1.971 59.430 57.345 0.190 0.000 1.297 145 W CB -0.239 29.287 29.460 0.109 0.000 1.140 145 W HN 0.717 nan 8.180 nan 0.000 0.507 146 V N -3.265 116.733 119.914 0.140 0.000 3.605 146 V HA 0.225 4.345 4.120 0.000 0.000 0.284 146 V C -0.352 175.639 176.094 -0.172 0.000 1.386 146 V CA -0.131 62.114 62.300 -0.091 0.000 1.053 146 V CB -0.959 30.759 31.823 -0.175 0.000 0.857 146 V HN -0.040 nan 8.190 nan 0.000 0.436 147 Y N 2.232 122.623 120.300 0.151 0.000 2.361 147 Y HA 0.719 5.269 4.550 0.000 0.000 0.332 147 Y C 0.945 176.905 175.900 0.099 0.000 1.101 147 Y CA -0.035 58.139 58.100 0.124 0.000 1.137 147 Y CB 1.714 40.253 38.460 0.132 0.000 1.207 147 Y HN 0.280 nan 8.280 nan 0.000 0.463 148 S N 0.231 116.034 115.700 0.172 0.000 2.745 148 S HA 0.465 4.935 4.470 0.000 0.000 0.292 148 S C 1.442 175.940 174.600 -0.171 0.000 1.133 148 S CA -0.280 57.819 58.200 -0.167 0.000 0.998 148 S CB 1.184 64.042 63.200 -0.570 0.000 1.087 148 S HN 0.919 nan 8.310 nan 0.000 0.551 149 G N 0.420 108.980 108.800 -0.402 0.000 2.545 149 G HA2 -0.205 3.755 3.960 0.000 0.000 0.222 149 G HA3 -0.205 3.755 3.960 0.000 0.000 0.222 149 G C 0.856 175.693 174.900 -0.106 0.000 1.126 149 G CA 0.909 45.839 45.100 -0.284 0.000 0.754 149 G HN 0.631 nan 8.290 nan 0.000 0.583 150 F N 1.062 120.948 119.950 -0.107 0.000 2.451 150 F HA 0.116 4.643 4.527 -0.000 0.000 0.299 150 F C 2.502 178.290 175.800 -0.021 0.000 1.101 150 F CA 0.940 58.908 58.000 -0.052 0.000 1.436 150 F CB -0.098 38.876 39.000 -0.044 0.000 1.074 150 F HN 0.360 nan 8.300 nan 0.000 0.553 151 E N -1.010 119.287 120.200 0.161 0.000 2.367 151 E HA 0.276 4.626 4.350 0.000 0.000 0.204 151 E C 0.272 176.855 176.600 -0.028 0.000 0.840 151 E CA 0.249 56.694 56.400 0.075 0.000 1.051 151 E CB 0.978 30.791 29.700 0.188 0.000 1.051 151 E HN 0.113 nan 8.360 nan 0.000 0.509 152 I N 1.987 122.573 120.570 0.027 0.000 2.468 152 I HA 0.170 4.340 4.170 0.000 0.000 0.285 152 I C -1.231 174.914 176.117 0.046 0.000 1.039 152 I CA -0.733 60.584 61.300 0.028 0.000 1.074 152 I CB 1.889 39.927 38.000 0.063 0.000 1.228 152 I HN -0.091 nan 8.210 nan 0.000 0.436 153 D N 7.300 127.727 120.400 0.044 0.000 2.564 153 D HA 0.200 4.840 4.640 0.000 0.000 0.226 153 D C -0.446 175.883 176.300 0.047 0.000 1.149 153 D CA -0.438 53.586 54.000 0.039 0.000 0.994 153 D CB 0.401 41.226 40.800 0.043 0.000 1.029 153 D HN 0.254 nan 8.370 nan 0.000 0.517 154 L N 3.004 124.257 121.223 0.050 0.000 2.513 154 L HA 0.179 4.519 4.340 0.000 0.000 0.272 154 L C 0.053 176.946 176.870 0.039 0.000 1.187 154 L CA 0.881 55.753 54.840 0.053 0.000 0.895 154 L CB 0.090 42.188 42.059 0.065 0.000 1.147 154 L HN 0.211 nan 8.230 nan 0.000 0.483 155 K N 2.372 122.792 120.400 0.032 0.000 2.466 155 K HA 0.736 5.056 4.320 0.000 0.000 0.260 155 K C -0.994 175.608 176.600 0.003 0.000 1.011 155 K CA -0.789 55.510 56.287 0.021 0.000 0.871 155 K CB 2.187 34.700 32.500 0.022 0.000 1.404 155 K HN 0.626 nan 8.250 nan 0.000 0.450 156 T N -2.814 111.739 114.554 -0.001 0.000 2.903 156 T HA 0.285 4.635 4.350 0.000 0.000 0.299 156 T C -0.105 174.588 174.700 -0.011 0.000 1.093 156 T CA -0.747 61.342 62.100 -0.019 0.000 1.002 156 T CB 1.654 70.517 68.868 -0.009 0.000 1.127 156 T HN 0.347 nan 8.240 nan 0.000 0.488 157 D N 0.613 121.002 120.400 -0.020 0.000 2.183 157 D HA 0.119 4.759 4.640 0.000 0.000 0.205 157 D C 0.830 177.126 176.300 -0.006 0.000 0.962 157 D CA 1.236 55.228 54.000 -0.013 0.000 0.849 157 D CB 0.492 41.281 40.800 -0.019 0.000 0.978 157 D HN 0.701 nan 8.370 nan 0.000 0.488 158 T N -0.785 113.765 114.554 -0.005 0.000 2.903 158 T HA 0.201 4.551 4.350 0.000 0.000 0.299 158 T C -0.636 174.067 174.700 0.006 0.000 1.093 158 T CA -0.735 61.365 62.100 0.001 0.000 1.002 158 T CB 1.730 70.599 68.868 0.002 0.000 1.127 158 T HN -0.364 nan 8.240 nan 0.000 0.488 159 D N 1.547 121.952 120.400 0.008 0.000 2.340 159 D HA 0.107 4.747 4.640 0.000 0.000 0.220 159 D C 0.203 176.510 176.300 0.011 0.000 1.039 159 D CA 0.492 54.499 54.000 0.012 0.000 0.866 159 D CB 0.361 41.168 40.800 0.011 0.000 0.913 159 D HN 0.402 nan 8.370 nan 0.000 0.523 160 Q N 0.794 120.599 119.800 0.010 0.000 2.303 160 Q HA 0.271 4.611 4.340 0.000 0.000 0.257 160 Q C 0.020 176.030 176.000 0.016 0.000 0.941 160 Q CA -0.588 55.219 55.803 0.007 0.000 0.931 160 Q CB 2.164 30.905 28.738 0.005 0.000 1.215 160 Q HN -0.097 nan 8.270 nan 0.000 0.437 161 V N 2.681 122.603 119.914 0.013 0.000 2.655 161 V HA -0.054 4.066 4.120 0.000 0.000 0.300 161 V C 0.695 176.805 176.094 0.027 0.000 1.044 161 V CA 0.024 62.343 62.300 0.031 0.000 1.095 161 V CB 0.740 32.561 31.823 -0.004 0.000 0.952 161 V HN 0.682 nan 8.190 nan 0.000 0.485 162 D N 3.937 124.365 120.400 0.047 0.000 2.351 162 D HA 0.197 4.837 4.640 0.000 0.000 0.251 162 D C 0.231 176.567 176.300 0.060 0.000 1.137 162 D CA 0.076 54.105 54.000 0.048 0.000 0.879 162 D CB 1.214 42.048 40.800 0.056 0.000 1.181 162 D HN 0.466 nan 8.370 nan 0.000 0.448 163 L N 2.803 124.059 121.223 0.055 0.000 3.184 163 L HA 0.021 4.362 4.340 0.000 0.000 0.283 163 L C 1.924 178.858 176.870 0.107 0.000 1.218 163 L CA -0.146 54.743 54.840 0.082 0.000 1.028 163 L CB 0.339 42.402 42.059 0.008 0.000 1.400 163 L HN 0.325 nan 8.230 nan 0.000 0.591 164 S N -1.826 113.924 115.700 0.083 0.000 2.595 164 S HA -0.094 4.376 4.470 0.000 0.000 0.235 164 S C 1.555 176.212 174.600 0.094 0.000 0.974 164 S CA 0.998 59.245 58.200 0.079 0.000 0.942 164 S CB 0.069 63.307 63.200 0.063 0.000 0.766 164 S HN 0.339 nan 8.310 nan 0.000 0.536 165 S N -0.725 115.040 115.700 0.109 0.000 2.733 165 S HA 0.283 4.753 4.470 0.000 0.000 0.247 165 S C -0.030 174.630 174.600 0.100 0.000 1.043 165 S CA -0.823 57.430 58.200 0.089 0.000 1.066 165 S CB -0.250 62.985 63.200 0.059 0.000 1.045 165 S HN 0.556 nan 8.310 nan 0.000 0.586 166 Y N 2.651 122.970 120.300 0.032 0.000 2.683 166 Y HA 0.232 4.782 4.550 0.000 0.000 0.340 166 Y C -0.128 175.843 175.900 0.118 0.000 1.245 166 Y CA -0.083 58.051 58.100 0.056 0.000 1.485 166 Y CB 0.247 38.734 38.460 0.046 0.000 1.328 166 Y HN 0.350 nan 8.280 nan 0.000 0.603 167 Y N 6.363 126.324 120.300 -0.565 0.000 2.605 167 Y HA 0.261 4.811 4.550 0.000 0.000 0.336 167 Y C 1.005 176.825 175.900 -0.133 0.000 1.111 167 Y CA -0.598 57.310 58.100 -0.319 0.000 1.422 167 Y CB 0.431 38.672 38.460 -0.364 0.000 1.193 167 Y HN 0.809 nan 8.280 nan 0.000 0.526 168 A N 3.649 126.367 122.820 -0.169 0.000 1.917 168 A HA -0.192 4.128 4.320 0.000 0.000 0.219 168 A C 1.832 179.151 177.584 -0.441 0.000 1.182 168 A CA 2.108 54.022 52.037 -0.205 0.000 0.633 168 A CB -0.718 18.223 19.000 -0.098 0.000 0.819 168 A HN 0.661 nan 8.150 nan 0.000 0.448 169 S N 0.040 115.126 115.700 -1.024 0.000 2.582 169 S HA 0.271 4.741 4.470 0.000 0.000 0.249 169 S C 0.398 174.474 174.600 -0.874 0.000 1.072 169 S CA 0.125 57.809 58.200 -0.861 0.000 1.115 169 S CB -0.279 62.540 63.200 -0.636 0.000 0.790 169 S HN 0.511 nan 8.310 nan 0.000 0.459 170 S N 1.622 116.953 115.700 -0.615 0.000 2.565 170 S HA 0.223 4.693 4.470 0.000 0.000 0.276 170 S C 1.219 175.781 174.600 -0.064 0.000 1.326 170 S CA -0.599 57.507 58.200 -0.157 0.000 1.045 170 S CB 0.815 63.990 63.200 -0.041 0.000 0.918 170 S HN 0.518 nan 8.310 nan 0.000 0.505 171 K N 2.797 123.152 120.400 -0.075 0.000 2.442 171 K HA -0.041 4.279 4.320 0.000 0.000 0.198 171 K C -0.728 175.550 176.600 -0.537 0.000 1.042 171 K CA 0.994 57.078 56.287 -0.339 0.000 0.958 171 K CB -0.000 32.212 32.500 -0.479 0.000 0.766 171 K HN 0.695 nan 8.250 nan 0.000 0.474 172 Y N 0.184 120.597 120.300 0.189 0.000 2.509 172 Y HA 0.322 4.872 4.550 0.000 0.000 0.341 172 Y C -0.572 175.481 175.900 0.256 0.000 1.038 172 Y CA -1.252 57.000 58.100 0.253 0.000 1.089 172 Y CB 1.655 40.304 38.460 0.315 0.000 1.241 172 Y HN -0.070 nan 8.280 nan 0.000 0.468 173 E N 2.179 122.587 120.200 0.347 0.000 2.187 173 E HA 0.465 4.815 4.350 0.000 0.000 0.268 173 E C -1.521 175.150 176.600 0.119 0.000 0.896 173 E CA -0.746 55.754 56.400 0.167 0.000 0.766 173 E CB 0.907 30.674 29.700 0.111 0.000 1.142 173 E HN 0.459 nan 8.360 nan 0.000 0.408 174 I N 6.791 127.317 120.570 -0.073 0.000 2.297 174 I HA 0.085 4.255 4.170 0.000 0.000 0.291 174 I C 1.019 177.115 176.117 -0.034 0.000 1.033 174 I CA -0.087 61.154 61.300 -0.098 0.000 1.253 174 I CB 0.616 38.410 38.000 -0.344 0.000 1.396 174 I HN 0.808 nan 8.210 nan 0.000 0.476 175 L N 4.359 125.599 121.223 0.028 0.000 2.313 175 L HA 0.021 4.361 4.340 0.000 0.000 0.214 175 L C 0.413 177.285 176.870 0.004 0.000 1.119 175 L CA 0.605 55.456 54.840 0.017 0.000 0.809 175 L CB -0.220 41.856 42.059 0.028 0.000 0.933 175 L HN 0.835 nan 8.230 nan 0.000 0.449 176 S N -1.384 114.319 115.700 0.005 0.000 2.669 176 S HA 0.631 5.101 4.470 0.000 0.000 0.304 176 S C -0.994 173.601 174.600 -0.009 0.000 1.021 176 S CA -0.594 57.602 58.200 -0.006 0.000 0.854 176 S CB 1.345 64.548 63.200 0.004 0.000 1.048 176 S HN 0.083 nan 8.310 nan 0.000 0.452 177 A N 2.136 124.939 122.820 -0.029 0.000 2.457 177 A HA 0.854 5.174 4.320 0.000 0.000 0.283 177 A C -0.093 177.471 177.584 -0.033 0.000 1.166 177 A CA -0.397 51.615 52.037 -0.041 0.000 0.740 177 A CB 0.850 19.808 19.000 -0.070 0.000 1.181 177 A HN 1.597 nan 8.150 nan 0.000 0.446 178 T N 0.146 114.681 114.554 -0.031 0.000 2.912 178 T HA 0.686 5.036 4.350 0.000 0.000 0.288 178 T C -0.555 174.128 174.700 -0.027 0.000 1.030 178 T CA -0.722 61.367 62.100 -0.018 0.000 1.020 178 T CB 1.586 70.451 68.868 -0.004 0.000 1.056 178 T HN 0.728 nan 8.240 nan 0.000 0.480 179 Q N 0.684 120.486 119.800 0.003 0.000 2.674 179 Q HA 0.445 4.785 4.340 0.000 0.000 0.249 179 Q C -1.101 174.920 176.000 0.035 0.000 1.011 179 Q CA -0.888 54.933 55.803 0.030 0.000 0.734 179 Q CB 0.537 29.344 28.738 0.115 0.000 1.201 179 Q HN 0.771 nan 8.270 nan 0.000 0.498 180 T N -0.209 114.362 114.554 0.028 0.000 2.794 180 T HA 0.476 4.826 4.350 0.000 0.000 0.280 180 T C -0.225 174.499 174.700 0.040 0.000 0.987 180 T CA -0.926 61.192 62.100 0.030 0.000 0.993 180 T CB 2.040 70.922 68.868 0.024 0.000 0.939 180 T HN 0.620 nan 8.240 nan 0.000 0.449 181 R N 3.014 123.535 120.500 0.036 0.000 2.265 181 R HA 0.298 4.638 4.340 0.000 0.000 0.314 181 R C -0.283 176.038 176.300 0.035 0.000 1.053 181 R CA -0.489 55.635 56.100 0.039 0.000 0.931 181 R CB 0.529 30.848 30.300 0.032 0.000 1.024 181 R HN 0.851 nan 8.270 nan 0.000 0.457 182 Q N 2.630 122.454 119.800 0.039 0.000 2.353 182 Q HA 0.437 4.777 4.340 0.000 0.000 0.268 182 Q C -1.164 174.842 176.000 0.010 0.000 1.045 182 Q CA -1.166 54.655 55.803 0.029 0.000 0.811 182 Q CB 2.499 31.259 28.738 0.038 0.000 1.305 182 Q HN 0.299 nan 8.270 nan 0.000 0.447 183 V N 2.639 122.546 119.914 -0.012 0.000 2.370 183 V HA 0.216 4.336 4.120 0.000 0.000 0.283 183 V C -0.398 175.614 176.094 -0.136 0.000 1.023 183 V CA -0.730 61.521 62.300 -0.082 0.000 0.857 183 V CB 1.316 33.109 31.823 -0.051 0.000 0.985 183 V HN 0.707 nan 8.190 nan 0.000 0.443 184 Q N 4.092 123.727 119.800 -0.274 0.000 2.340 184 Q HA 0.432 4.772 4.340 0.000 0.000 0.259 184 Q C -0.646 174.930 176.000 -0.707 0.000 0.964 184 Q CA -0.267 55.252 55.803 -0.473 0.000 0.900 184 Q CB 1.487 29.868 28.738 -0.595 0.000 1.228 184 Q HN 0.682 nan 8.270 nan 0.000 0.449 185 H N 3.437 122.244 119.070 -0.438 0.000 2.690 185 H HA 0.232 4.788 4.556 0.000 0.000 0.280 185 H C -0.686 174.495 175.328 -0.244 0.000 1.138 185 H CA -0.308 55.570 56.048 -0.285 0.000 1.241 185 H CB 0.326 30.008 29.762 -0.133 0.000 1.394 185 H HN 0.445 nan 8.280 nan 0.000 0.489 186 Y N 0.839 121.211 120.300 0.120 0.000 2.299 186 Y HA -0.027 4.523 4.550 0.000 0.000 0.326 186 Y C 1.754 177.700 175.900 0.077 0.000 1.164 186 Y CA -0.842 57.304 58.100 0.077 0.000 1.234 186 Y CB 1.064 39.545 38.460 0.036 0.000 1.219 186 Y HN 0.494 nan 8.280 nan 0.000 0.497 187 S N -1.062 114.769 115.700 0.217 0.000 2.660 187 S HA -0.095 4.375 4.470 0.000 0.000 0.228 187 S C 1.245 175.911 174.600 0.110 0.000 0.966 187 S CA 0.481 58.761 58.200 0.132 0.000 0.940 187 S CB -1.270 61.986 63.200 0.093 0.000 0.773 187 S HN 0.852 nan 8.310 nan 0.000 0.535 188 C N -0.813 118.565 119.300 0.129 0.000 2.558 188 C HA 0.554 5.014 4.460 0.000 0.000 0.288 188 C C 0.769 175.820 174.990 0.102 0.000 1.338 188 C CA -0.857 58.212 59.018 0.086 0.000 1.760 188 C CB -1.210 26.558 27.740 0.048 0.000 2.159 188 C HN 0.600 nan 8.230 nan 0.000 0.518 189 C N 1.760 121.151 119.300 0.151 0.000 2.535 189 C HA 0.483 4.943 4.460 0.000 0.000 0.319 189 C C -1.230 173.854 174.990 0.156 0.000 1.171 189 C CA -0.687 58.428 59.018 0.161 0.000 1.394 189 C CB 1.495 29.367 27.740 0.220 0.000 1.990 189 C HN 0.340 nan 8.230 nan 0.000 0.466 190 P HA -0.102 nan 4.420 nan 0.000 0.225 190 P C 0.286 177.641 177.300 0.092 0.000 1.148 190 P CA 1.420 64.618 63.100 0.163 0.000 0.779 190 P CB 0.194 32.020 31.700 0.210 0.000 0.780 191 E N 1.902 122.068 120.200 -0.056 0.000 2.259 191 E HA 0.264 4.614 4.350 0.000 0.000 0.281 191 E C -2.559 173.637 176.600 -0.673 0.000 1.027 191 E CA -2.897 53.135 56.400 -0.613 0.000 0.838 191 E CB 0.706 30.049 29.700 -0.596 0.000 1.066 191 E HN 0.156 nan 8.360 nan 0.000 0.401 192 P HA 0.175 nan 4.420 nan 0.000 0.274 192 P C -1.178 175.575 177.300 -0.911 0.000 1.237 192 P CA -0.267 62.325 63.100 -0.846 0.000 0.793 192 P CB 0.312 31.498 31.700 -0.857 0.000 0.977 193 Y N 0.304 120.389 120.300 -0.358 0.000 2.373 193 Y HA 0.442 4.992 4.550 0.000 0.000 0.336 193 Y C 0.146 175.969 175.900 -0.128 0.000 0.979 193 Y CA -0.652 57.354 58.100 -0.157 0.000 1.080 193 Y CB 1.579 40.030 38.460 -0.014 0.000 1.190 193 Y HN 0.109 nan 8.280 nan 0.000 0.446 194 I N 3.510 124.118 120.570 0.062 0.000 2.474 194 I HA 0.434 4.604 4.170 0.000 0.000 0.294 194 I C -0.812 175.381 176.117 0.127 0.000 1.005 194 I CA -0.463 60.869 61.300 0.053 0.000 1.113 194 I CB 1.696 39.703 38.000 0.012 0.000 1.289 194 I HN 0.626 nan 8.210 nan 0.000 0.436 195 D N 4.131 124.599 120.400 0.115 0.000 2.547 195 D HA 0.641 5.281 4.640 0.000 0.000 0.231 195 D C -1.371 174.984 176.300 0.092 0.000 1.099 195 D CA -0.700 53.371 54.000 0.117 0.000 0.901 195 D CB 1.832 42.736 40.800 0.174 0.000 1.478 195 D HN 0.161 nan 8.370 nan 0.000 0.471 196 V N 1.398 121.376 119.914 0.106 0.000 2.398 196 V HA 0.434 4.554 4.120 0.000 0.000 0.286 196 V C -0.557 175.617 176.094 0.133 0.000 1.026 196 V CA -0.803 61.567 62.300 0.116 0.000 0.868 196 V CB 1.182 33.084 31.823 0.133 0.000 0.982 196 V HN 0.643 nan 8.190 nan 0.000 0.443 197 N N 4.343 123.092 118.700 0.081 0.000 2.501 197 N HA 0.320 5.060 4.740 0.000 0.000 0.245 197 N C -0.944 174.565 175.510 -0.003 0.000 0.974 197 N CA -0.467 52.615 53.050 0.053 0.000 0.941 197 N CB 1.239 39.754 38.487 0.048 0.000 1.122 197 N HN 0.570 nan 8.380 nan 0.000 0.507 198 L N 5.055 126.242 121.223 -0.060 0.000 2.315 198 L HA 0.441 4.781 4.340 0.000 0.000 0.283 198 L C -1.178 175.608 176.870 -0.139 0.000 1.089 198 L CA -0.249 54.469 54.840 -0.202 0.000 0.833 198 L CB 0.586 42.366 42.059 -0.464 0.000 1.170 198 L HN 0.278 nan 8.230 nan 0.000 0.442 199 V N 6.151 126.015 119.914 -0.083 0.000 2.376 199 V HA 0.420 4.540 4.120 0.000 0.000 0.287 199 V C -0.366 175.732 176.094 0.006 0.000 1.015 199 V CA -0.703 61.587 62.300 -0.016 0.000 0.834 199 V CB 1.540 33.368 31.823 0.010 0.000 1.001 199 V HN 0.456 nan 8.190 nan 0.000 0.428 200 V N 4.785 124.738 119.914 0.065 0.000 2.313 200 V HA 0.387 4.507 4.120 0.000 0.000 0.278 200 V C 0.161 176.431 176.094 0.293 0.000 1.017 200 V CA -0.762 61.608 62.300 0.117 0.000 0.823 200 V CB 1.413 33.255 31.823 0.031 0.000 1.010 200 V HN 0.853 nan 8.190 nan 0.000 0.443 201 K N 6.045 126.560 120.400 0.192 0.000 2.262 201 K HA 0.600 4.920 4.320 0.000 0.000 0.282 201 K C -1.018 175.724 176.600 0.236 0.000 1.066 201 K CA -0.312 56.070 56.287 0.159 0.000 0.901 201 K CB 0.619 33.155 32.500 0.060 0.000 1.089 201 K HN 0.606 nan 8.250 nan 0.000 0.476 202 F N 1.672 121.628 119.950 0.010 0.000 2.662 202 F HA 0.629 5.156 4.527 0.000 0.000 0.312 202 F C -1.349 174.495 175.800 0.074 0.000 1.113 202 F CA -1.248 56.771 58.000 0.031 0.000 0.951 202 F CB 1.079 40.094 39.000 0.024 0.000 1.344 202 F HN 0.539 nan 8.300 nan 0.000 0.462 203 R N 0.190 120.806 120.500 0.194 0.000 2.734 203 R HA 0.526 4.866 4.340 0.000 0.000 0.271 203 R C -1.815 174.661 176.300 0.294 0.000 1.021 203 R CA -0.997 55.174 56.100 0.117 0.000 0.893 203 R CB 1.861 32.179 30.300 0.030 0.000 1.244 203 R HN 0.770 nan 8.270 nan 0.000 0.464 204 E N 1.822 122.147 120.200 0.207 0.000 2.316 204 E HA 0.168 4.518 4.350 0.000 0.000 0.275 204 E C -0.180 176.428 176.600 0.014 0.000 1.029 204 E CA -0.428 56.009 56.400 0.061 0.000 0.871 204 E CB 1.090 30.782 29.700 -0.013 0.000 1.022 204 E HN 0.250 nan 8.360 nan 0.000 0.418 205 R N 0.000 120.485 120.500 -0.025 0.000 2.786 205 R HA 0.000 4.340 4.340 0.000 0.000 0.208 205 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 205 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535