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 1z88_1_A DATA FIRST_RESID 7 DATA SEQUENCE TLNPGTNVAK LAEQAPVHWV SVAQIENSLT GRPPMAVGFD IDDTVLFSSP DATA SEQUENCE GFWRGKKTYS PDSDDYLKNP AFWEKMNNGW DEFSIPKEAA RQLIDMHVRR DATA SEQUENCE GDSIYFVTGR SQTKTETVSK TLADNFHIPA ANMNPVIFAG DKPEQNTRVQ DATA SEQUENCE WLQEKNMRIF YGDSDNDITA ARDCGIRGIR ILRAANSTYK PLPQAGAFGE DATA SEQUENCE EVIVNSEY 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.701 174.700 0.002 0.000 1.109 7 T CA 0.000 62.102 62.100 0.003 0.000 1.349 7 T CB 0.000 68.870 68.868 0.004 0.000 0.612 8 L N 1.611 122.835 121.223 0.002 0.000 2.179 8 L HA 0.503 4.843 4.340 -0.000 0.000 0.208 8 L C 0.017 176.887 176.870 0.001 0.000 1.096 8 L CA 1.339 56.180 54.840 0.001 0.000 0.779 8 L CB -0.252 41.808 42.059 0.001 0.000 0.922 8 L HN 0.345 nan 8.230 nan 0.000 0.443 9 N N 0.449 119.149 118.700 0.001 0.000 2.804 9 N HA 0.281 5.021 4.740 -0.000 0.000 0.251 9 N C -1.708 173.802 175.510 0.001 0.000 1.250 9 N CA -0.566 52.484 53.050 0.001 0.000 0.820 9 N CB 1.036 39.523 38.487 0.000 0.000 1.156 9 N HN 0.226 nan 8.380 nan 0.000 0.512 10 P HA 0.043 nan 4.420 nan 0.000 0.222 10 P C 0.806 178.108 177.300 0.002 0.000 1.153 10 P CA 0.754 63.855 63.100 0.002 0.000 0.798 10 P CB 0.599 32.301 31.700 0.003 0.000 0.796 11 G N -0.782 108.019 108.800 0.002 0.000 2.752 11 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.234 11 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.234 11 G C -0.478 174.423 174.900 0.002 0.000 1.367 11 G CA -0.017 45.084 45.100 0.002 0.000 0.879 11 G HN 0.659 nan 8.290 nan 0.000 0.563 12 T N -1.118 113.438 114.554 0.002 0.000 2.693 12 T HA 0.630 4.980 4.350 -0.000 0.000 0.304 12 T C -0.998 173.703 174.700 0.003 0.000 1.471 12 T CA 0.610 62.712 62.100 0.003 0.000 0.993 12 T CB 1.372 70.242 68.868 0.003 0.000 1.554 12 T HN 2.143 nan 8.240 nan 0.000 0.496 13 N N -0.535 118.167 118.700 0.004 0.000 2.610 13 N HA 0.448 5.188 4.740 -0.000 0.000 0.264 13 N C 0.379 175.892 175.510 0.004 0.000 1.348 13 N CA -0.587 52.465 53.050 0.003 0.000 0.819 13 N CB 1.093 39.582 38.487 0.004 0.000 1.521 13 N HN 0.306 nan 8.380 nan 0.000 0.497 14 V N 0.119 120.035 119.914 0.004 0.000 2.594 14 V HA -0.093 4.027 4.120 -0.000 0.000 0.253 14 V C 2.060 178.158 176.094 0.006 0.000 1.069 14 V CA 2.389 64.691 62.300 0.004 0.000 1.082 14 V CB -1.132 30.693 31.823 0.003 0.000 0.680 14 V HN 0.851 nan 8.190 nan 0.000 0.469 15 A N -0.031 122.793 122.820 0.007 0.000 1.898 15 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 15 A C 2.187 179.777 177.584 0.010 0.000 1.181 15 A CA 2.124 54.166 52.037 0.008 0.000 0.620 15 A CB -0.555 18.449 19.000 0.008 0.000 0.819 15 A HN 0.531 nan 8.150 nan 0.000 0.442 16 K N 0.224 120.630 120.400 0.010 0.000 2.057 16 K HA 0.028 4.348 4.320 -0.000 0.000 0.206 16 K C 1.692 178.300 176.600 0.012 0.000 1.050 16 K CA 1.378 57.672 56.287 0.011 0.000 0.935 16 K CB -0.622 31.884 32.500 0.010 0.000 0.715 16 K HN 0.448 nan 8.250 nan 0.000 0.439 17 L N -0.235 120.993 121.223 0.009 0.000 2.131 17 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 17 L C 2.163 179.038 176.870 0.009 0.000 1.092 17 L CA 1.305 56.150 54.840 0.008 0.000 0.759 17 L CB -0.388 41.673 42.059 0.004 0.000 0.903 17 L HN 0.272 nan 8.230 nan 0.000 0.435 18 A N -1.175 121.652 122.820 0.011 0.000 2.267 18 A HA 0.003 4.322 4.320 -0.000 0.000 0.213 18 A C 0.963 178.559 177.584 0.021 0.000 1.192 18 A CA -0.291 51.753 52.037 0.013 0.000 0.851 18 A CB -0.195 18.811 19.000 0.010 0.000 0.881 18 A HN 0.326 nan 8.150 nan 0.000 0.494 19 E N 1.262 121.476 120.200 0.023 0.000 2.529 19 E HA 0.028 4.378 4.350 -0.000 0.000 0.259 19 E C -0.608 176.019 176.600 0.046 0.000 0.966 19 E CA 0.371 56.789 56.400 0.031 0.000 0.937 19 E CB 0.272 29.988 29.700 0.027 0.000 0.923 19 E HN 0.327 nan 8.360 nan 0.000 0.468 20 Q N 1.674 121.508 119.800 0.057 0.000 2.365 20 Q HA 0.485 4.825 4.340 -0.000 0.000 0.269 20 Q C -0.914 175.142 176.000 0.093 0.000 1.061 20 Q CA -0.761 55.096 55.803 0.091 0.000 0.816 20 Q CB 2.123 30.922 28.738 0.101 0.000 1.325 20 Q HN 0.625 nan 8.270 nan 0.000 0.446 21 A N 3.313 126.209 122.820 0.125 0.000 2.354 21 A HA 0.513 4.833 4.320 -0.000 0.000 0.269 21 A C -1.908 175.723 177.584 0.080 0.000 1.109 21 A CA -1.164 50.925 52.037 0.087 0.000 0.800 21 A CB -0.123 18.929 19.000 0.086 0.000 1.045 21 A HN 0.436 nan 8.150 nan 0.000 0.489 22 P HA 0.260 nan 4.420 nan 0.000 0.256 22 P C -0.937 176.341 177.300 -0.037 0.000 1.688 22 P CA 0.258 63.365 63.100 0.011 0.000 1.162 22 P CB -0.008 31.691 31.700 -0.002 0.000 1.870 23 V N 2.856 122.731 119.914 -0.065 0.000 2.680 23 V HA 0.221 4.340 4.120 -0.000 0.000 0.309 23 V C 0.260 176.226 176.094 -0.213 0.000 1.052 23 V CA -0.864 61.282 62.300 -0.256 0.000 0.908 23 V CB 2.013 33.471 31.823 -0.608 0.000 1.001 23 V HN 0.484 nan 8.190 nan 0.000 0.431 24 H N 3.593 122.484 119.070 -0.299 0.000 2.908 24 H HA 0.235 4.791 4.556 -0.000 0.000 0.269 24 H C -1.016 174.216 175.328 -0.160 0.000 1.303 24 H CA -0.650 55.311 56.048 -0.146 0.000 1.341 24 H CB 0.235 29.950 29.762 -0.078 0.000 1.519 24 H HN 0.646 nan 8.280 nan 0.000 0.505 25 W N 5.308 126.749 121.300 0.234 0.000 2.313 25 W HA 0.348 5.008 4.660 -0.000 0.000 0.328 25 W C -0.358 176.229 176.519 0.113 0.000 1.197 25 W CA -0.456 56.959 57.345 0.116 0.000 1.235 25 W CB 1.132 30.642 29.460 0.085 0.000 1.158 25 W HN 0.304 nan 8.180 nan 0.000 0.578 26 V N -0.278 119.819 119.914 0.305 0.000 3.159 26 V HA 0.821 4.940 4.120 -0.000 0.000 0.308 26 V C -0.311 175.874 176.094 0.152 0.000 1.190 26 V CA -1.162 61.242 62.300 0.174 0.000 1.037 26 V CB 1.307 33.159 31.823 0.050 0.000 1.060 26 V HN 0.565 nan 8.190 nan 0.000 0.437 27 S N 0.509 116.270 115.700 0.101 0.000 2.704 27 S HA 0.656 5.126 4.470 -0.000 0.000 0.305 27 S C 0.720 175.350 174.600 0.050 0.000 1.107 27 S CA -0.103 58.137 58.200 0.066 0.000 0.993 27 S CB 1.502 64.730 63.200 0.045 0.000 1.110 27 S HN 1.048 nan 8.310 nan 0.000 0.534 28 V N 1.226 121.155 119.914 0.026 0.000 2.407 28 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 28 V C 2.935 179.032 176.094 0.004 0.000 1.055 28 V CA 2.320 64.626 62.300 0.010 0.000 1.049 28 V CB -1.679 30.135 31.823 -0.015 0.000 0.662 28 V HN 0.994 nan 8.190 nan 0.000 0.455 29 A N -0.700 122.125 122.820 0.008 0.000 1.902 29 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 29 A C 2.188 179.782 177.584 0.016 0.000 1.181 29 A CA 1.907 53.948 52.037 0.006 0.000 0.623 29 A CB -0.439 18.566 19.000 0.009 0.000 0.818 29 A HN 0.619 nan 8.150 nan 0.000 0.443 30 Q N -0.623 119.196 119.800 0.032 0.000 2.119 30 Q HA -0.053 4.287 4.340 -0.000 0.000 0.201 30 Q C 2.008 178.031 176.000 0.038 0.000 0.972 30 Q CA 1.361 57.190 55.803 0.042 0.000 0.847 30 Q CB -0.276 28.500 28.738 0.065 0.000 0.903 30 Q HN 0.740 nan 8.270 nan 0.000 0.433 31 I N 0.737 121.330 120.570 0.039 0.000 2.179 31 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 31 I C 2.524 178.651 176.117 0.017 0.000 1.088 31 I CA 1.208 62.534 61.300 0.042 0.000 1.357 31 I CB -0.282 37.766 38.000 0.080 0.000 1.051 31 I HN 0.304 nan 8.210 nan 0.000 0.409 32 E N 1.306 121.499 120.200 -0.011 0.000 2.085 32 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 32 E C 2.041 178.637 176.600 -0.007 0.000 0.994 32 E CA 1.429 57.809 56.400 -0.034 0.000 0.801 32 E CB -0.199 29.474 29.700 -0.045 0.000 0.743 32 E HN 0.440 nan 8.360 nan 0.000 0.453 33 N N 0.360 119.063 118.700 0.006 0.000 2.166 33 N HA -0.159 4.580 4.740 -0.000 0.000 0.186 33 N C 1.924 177.445 175.510 0.018 0.000 1.019 33 N CA 1.652 54.709 53.050 0.013 0.000 0.856 33 N CB -0.087 38.411 38.487 0.019 0.000 0.993 33 N HN 0.197 nan 8.380 nan 0.000 0.426 34 S N 0.091 115.805 115.700 0.023 0.000 2.474 34 S HA 0.008 4.478 4.470 -0.000 0.000 0.235 34 S C 1.811 176.426 174.600 0.024 0.000 0.997 34 S CA 0.366 58.582 58.200 0.027 0.000 0.949 34 S CB -0.225 62.993 63.200 0.031 0.000 0.766 34 S HN 0.348 nan 8.310 nan 0.000 0.517 35 L N 1.332 122.568 121.223 0.023 0.000 2.640 35 L HA 0.210 4.550 4.340 -0.000 0.000 0.230 35 L C 0.259 177.142 176.870 0.022 0.000 1.123 35 L CA -0.249 54.607 54.840 0.027 0.000 0.900 35 L CB -0.521 41.560 42.059 0.037 0.000 1.146 35 L HN 0.142 nan 8.230 nan 0.000 0.484 36 T N 1.121 115.685 114.554 0.016 0.000 2.849 36 T HA 0.174 4.524 4.350 -0.000 0.000 0.289 36 T C 1.301 176.011 174.700 0.016 0.000 1.010 36 T CA 1.201 63.310 62.100 0.014 0.000 1.161 36 T CB 0.687 69.562 68.868 0.013 0.000 0.989 36 T HN 0.629 nan 8.240 nan 0.000 0.523 37 G N 3.339 112.148 108.800 0.016 0.000 2.179 37 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 37 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 37 G C 0.221 175.133 174.900 0.019 0.000 0.977 37 G CA -0.234 44.876 45.100 0.016 0.000 0.641 37 G HN 0.722 nan 8.290 nan 0.000 0.533 38 R N 0.990 121.504 120.500 0.023 0.000 2.357 38 R HA 0.440 4.780 4.340 -0.000 0.000 0.296 38 R C -2.207 174.112 176.300 0.032 0.000 1.052 38 R CA -1.492 54.624 56.100 0.027 0.000 0.988 38 R CB 0.611 30.930 30.300 0.032 0.000 1.025 38 R HN 0.136 nan 8.270 nan 0.000 0.469 39 P HA 0.100 nan 4.420 nan 0.000 0.270 39 P C -2.392 174.933 177.300 0.042 0.000 1.223 39 P CA -1.067 62.052 63.100 0.032 0.000 0.785 39 P CB -0.086 31.630 31.700 0.027 0.000 0.923 40 P HA 0.069 nan 4.420 nan 0.000 0.266 40 P C -0.330 177.004 177.300 0.056 0.000 1.193 40 P CA 0.704 63.837 63.100 0.056 0.000 0.770 40 P CB 0.185 31.914 31.700 0.048 0.000 0.836 41 M N 0.109 119.750 119.600 0.067 0.000 2.843 41 M HA 0.822 5.302 4.480 -0.000 0.000 0.273 41 M C -1.598 174.745 176.300 0.071 0.000 1.286 41 M CA -1.336 54.001 55.300 0.061 0.000 0.807 41 M CB 1.850 34.480 32.600 0.049 0.000 1.684 41 M HN 0.171 nan 8.290 nan 0.000 0.458 42 A N 1.423 124.294 122.820 0.084 0.000 2.305 42 A HA 0.789 5.109 4.320 -0.000 0.000 0.322 42 A C -0.449 177.174 177.584 0.066 0.000 1.187 42 A CA -0.573 51.554 52.037 0.151 0.000 0.825 42 A CB 0.816 19.964 19.000 0.247 0.000 1.164 42 A HN 1.331 nan 8.150 nan 0.000 0.498 43 V N -0.179 119.762 119.914 0.045 0.000 2.925 43 V HA 0.983 5.103 4.120 -0.000 0.000 0.311 43 V C 0.011 176.095 176.094 -0.017 0.000 1.104 43 V CA -0.039 62.197 62.300 -0.106 0.000 0.954 43 V CB 1.503 33.092 31.823 -0.391 0.000 1.022 43 V HN 1.437 nan 8.190 nan 0.000 0.427 44 G N 1.957 110.727 108.800 -0.050 0.000 2.481 44 G HA2 0.788 4.747 3.960 -0.000 0.000 0.315 44 G HA3 0.788 4.747 3.960 -0.000 0.000 0.315 44 G C -1.798 172.931 174.900 -0.285 0.000 1.231 44 G CA -0.689 44.472 45.100 0.101 0.000 0.968 44 G HN 0.605 nan 8.290 nan 0.000 0.482 45 F N 0.033 119.870 119.950 -0.188 0.000 2.540 45 F HA 0.366 4.893 4.527 -0.000 0.000 0.317 45 F C 0.226 175.955 175.800 -0.120 0.000 1.104 45 F CA -0.831 57.007 58.000 -0.270 0.000 0.913 45 F CB 2.458 41.370 39.000 -0.146 0.000 1.170 45 F HN 0.535 nan 8.300 nan 0.000 0.450 46 D N 1.541 121.882 120.400 -0.098 0.000 2.360 46 D HA 0.292 4.931 4.640 -0.000 0.000 0.242 46 D C 0.632 177.069 176.300 0.227 0.000 1.184 46 D CA 0.214 54.294 54.000 0.134 0.000 0.930 46 D CB 0.869 41.717 40.800 0.081 0.000 1.161 46 D HN 0.469 nan 8.370 nan 0.000 0.447 47 I N -0.321 120.373 120.570 0.207 0.000 2.962 47 I HA 0.040 4.210 4.170 -0.000 0.000 0.246 47 I C 0.213 176.431 176.117 0.168 0.000 1.091 47 I CA -0.176 61.231 61.300 0.178 0.000 1.469 47 I CB -0.084 37.986 38.000 0.117 0.000 1.324 47 I HN 0.317 nan 8.210 nan 0.000 0.461 48 D N 2.850 123.351 120.400 0.168 0.000 2.401 48 D HA -0.018 4.622 4.640 -0.000 0.000 0.254 48 D C -0.132 176.250 176.300 0.136 0.000 1.192 48 D CA 0.777 54.861 54.000 0.140 0.000 0.885 48 D CB 0.764 41.617 40.800 0.087 0.000 1.147 48 D HN 0.236 nan 8.370 nan 0.000 0.478 49 D N 1.130 121.617 120.400 0.144 0.000 3.046 49 D HA -0.155 4.485 4.640 -0.000 0.000 0.210 49 D C 0.936 177.341 176.300 0.175 0.000 1.124 49 D CA 1.328 55.435 54.000 0.178 0.000 0.986 49 D CB -0.833 40.066 40.800 0.165 0.000 1.118 49 D HN 0.405 nan 8.370 nan 0.000 0.416 50 T N -1.420 113.234 114.554 0.166 0.000 3.151 50 T HA 0.116 4.465 4.350 -0.000 0.000 0.239 50 T C 1.913 176.703 174.700 0.150 0.000 0.979 50 T CA 1.189 63.380 62.100 0.151 0.000 1.194 50 T CB 0.494 69.450 68.868 0.146 0.000 0.982 50 T HN 0.130 nan 8.240 nan 0.000 0.428 51 V N -1.275 118.731 119.914 0.154 0.000 3.523 51 V HA 0.539 4.659 4.120 -0.000 0.000 0.255 51 V C 0.255 176.513 176.094 0.273 0.000 1.226 51 V CA 0.039 62.412 62.300 0.121 0.000 1.092 51 V CB -0.152 31.631 31.823 -0.066 0.000 0.817 51 V HN 0.207 nan 8.190 nan 0.000 0.458 52 L N 0.555 121.922 121.223 0.239 0.000 2.386 52 L HA 0.529 4.869 4.340 -0.000 0.000 0.271 52 L C -1.083 175.952 176.870 0.276 0.000 0.993 52 L CA -0.715 54.281 54.840 0.260 0.000 0.819 52 L CB 2.514 44.700 42.059 0.212 0.000 1.294 52 L HN 0.197 nan 8.230 nan 0.000 0.414 53 F N 2.390 122.438 119.950 0.162 0.000 2.515 53 F HA 0.148 4.675 4.527 -0.000 0.000 0.353 53 F C 1.188 177.104 175.800 0.193 0.000 1.213 53 F CA -0.472 57.622 58.000 0.156 0.000 1.194 53 F CB 0.613 39.693 39.000 0.133 0.000 1.488 53 F HN 0.499 nan 8.300 nan 0.000 0.619 54 S N 0.548 116.216 115.700 -0.053 0.000 2.575 54 S HA -0.026 4.444 4.470 -0.000 0.000 0.215 54 S C 1.884 176.555 174.600 0.119 0.000 0.966 54 S CA 0.347 58.624 58.200 0.128 0.000 0.911 54 S CB -0.162 63.246 63.200 0.347 0.000 0.780 54 S HN 0.514 nan 8.310 nan 0.000 0.514 55 S N 3.528 118.997 115.700 -0.385 0.000 2.402 55 S HA -0.030 4.440 4.470 -0.000 0.000 0.233 55 S C -0.779 173.877 174.600 0.093 0.000 1.030 55 S CA 1.537 59.612 58.200 -0.207 0.000 1.003 55 S CB -1.267 61.580 63.200 -0.589 0.000 0.813 55 S HN 0.505 nan 8.310 nan 0.000 0.477 56 P HA -0.080 nan 4.420 nan 0.000 0.215 56 P C 1.700 179.054 177.300 0.090 0.000 1.157 56 P CA 1.382 64.554 63.100 0.121 0.000 0.874 56 P CB -0.400 31.386 31.700 0.143 0.000 0.790 57 G N -1.603 107.299 108.800 0.170 0.000 2.402 57 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 57 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 57 G C 1.170 176.242 174.900 0.285 0.000 1.162 57 G CA 0.338 45.542 45.100 0.174 0.000 0.777 57 G HN 0.156 nan 8.290 nan 0.000 0.539 58 F N -0.462 119.666 119.950 0.297 0.000 2.234 58 F HA 0.086 4.612 4.527 -0.000 0.000 0.299 58 F C 2.352 178.145 175.800 -0.012 0.000 1.087 58 F CA 0.583 58.742 58.000 0.265 0.000 1.340 58 F CB -0.286 38.870 39.000 0.260 0.000 1.031 58 F HN 0.282 nan 8.300 nan 0.000 0.500 59 W N 1.585 122.898 121.300 0.022 0.000 2.379 59 W HA -0.207 4.453 4.660 -0.000 0.000 0.307 59 W C 2.488 178.858 176.519 -0.249 0.000 1.200 59 W CA 1.591 58.859 57.345 -0.129 0.000 1.297 59 W CB -0.549 28.858 29.460 -0.088 0.000 1.140 59 W HN -0.023 nan 8.180 nan 0.000 0.507 60 R N 0.553 120.854 120.500 -0.331 0.000 2.096 60 R HA -0.115 4.224 4.340 -0.000 0.000 0.235 60 R C 2.529 178.581 176.300 -0.413 0.000 1.127 60 R CA 2.009 57.783 56.100 -0.542 0.000 0.968 60 R CB -1.009 28.841 30.300 -0.751 0.000 0.861 60 R HN 0.247 nan 8.270 nan 0.000 0.440 61 G N 1.019 109.724 108.800 -0.158 0.000 2.446 61 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.217 61 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.217 61 G C 1.359 175.846 174.900 -0.688 0.000 1.168 61 G CA 0.943 46.005 45.100 -0.062 0.000 0.771 61 G HN 0.336 nan 8.290 nan 0.000 0.551 62 K N 0.138 119.749 120.400 -1.316 0.000 2.002 62 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 62 K C 2.500 178.654 176.600 -0.742 0.000 1.048 62 K CA 1.223 56.698 56.287 -1.353 0.000 0.930 62 K CB -0.112 31.714 32.500 -1.123 0.000 0.714 62 K HN -0.012 nan 8.250 nan 0.000 0.438 63 K N 0.216 120.121 120.400 -0.825 0.000 2.103 63 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 63 K C 2.081 178.399 176.600 -0.470 0.000 1.048 63 K CA 1.672 57.551 56.287 -0.681 0.000 0.930 63 K CB -0.354 31.646 32.500 -0.834 0.000 0.716 63 K HN 0.291 nan 8.250 nan 0.000 0.444 64 T N -0.213 114.052 114.554 -0.482 0.000 2.809 64 T HA -0.059 4.291 4.350 -0.000 0.000 0.260 64 T C 1.524 175.870 174.700 -0.589 0.000 1.039 64 T CA 1.172 62.949 62.100 -0.540 0.000 1.141 64 T CB -0.165 68.299 68.868 -0.672 0.000 0.869 64 T HN 0.176 nan 8.240 nan 0.000 0.437 65 Y N 1.390 121.601 120.300 -0.149 0.000 2.507 65 Y HA 0.294 4.844 4.550 -0.000 0.000 0.263 65 Y C 1.207 177.068 175.900 -0.064 0.000 1.093 65 Y CA -0.318 57.738 58.100 -0.073 0.000 1.285 65 Y CB 0.579 39.031 38.460 -0.013 0.000 1.115 65 Y HN 0.131 nan 8.280 nan 0.000 0.533 66 S N -1.230 114.472 115.700 0.003 0.000 2.787 66 S HA 0.196 4.666 4.470 -0.000 0.000 0.140 66 S C -2.464 172.084 174.600 -0.087 0.000 1.240 66 S CA -0.941 57.265 58.200 0.011 0.000 1.163 66 S CB 0.710 63.987 63.200 0.127 0.000 1.652 66 S HN -0.086 nan 8.310 nan 0.000 0.443 67 P HA -0.117 nan 4.420 nan 0.000 0.219 67 P C 0.087 177.326 177.300 -0.101 0.000 1.144 67 P CA 1.330 64.315 63.100 -0.193 0.000 0.806 67 P CB -0.002 31.592 31.700 -0.178 0.000 0.771 68 D N -0.771 119.604 120.400 -0.041 0.000 2.402 68 D HA 0.110 4.750 4.640 -0.000 0.000 0.216 68 D C 0.956 177.276 176.300 0.032 0.000 1.128 68 D CA 0.351 54.351 54.000 -0.000 0.000 0.833 68 D CB 0.777 41.580 40.800 0.004 0.000 0.971 68 D HN 0.314 nan 8.370 nan 0.000 0.503 69 S N -0.974 114.756 115.700 0.050 0.000 2.724 69 S HA 0.228 4.698 4.470 -0.000 0.000 0.278 69 S C -0.856 173.849 174.600 0.174 0.000 1.190 69 S CA -0.730 57.525 58.200 0.092 0.000 0.860 69 S CB 1.625 64.869 63.200 0.072 0.000 1.206 69 S HN -0.228 nan 8.310 nan 0.000 0.507 70 D N 0.392 120.885 120.400 0.156 0.000 2.424 70 D HA 0.223 4.863 4.640 -0.000 0.000 0.220 70 D C -0.077 176.193 176.300 -0.049 0.000 1.150 70 D CA 0.008 54.091 54.000 0.140 0.000 0.831 70 D CB 0.068 40.899 40.800 0.052 0.000 0.981 70 D HN 0.424 nan 8.370 nan 0.000 0.500 71 D N 0.339 120.772 120.400 0.055 0.000 2.263 71 D HA -0.173 4.467 4.640 -0.000 0.000 0.208 71 D C 1.922 178.197 176.300 -0.043 0.000 0.971 71 D CA 0.658 54.663 54.000 0.009 0.000 0.867 71 D CB -0.222 40.608 40.800 0.049 0.000 0.929 71 D HN 0.521 nan 8.370 nan 0.000 0.492 72 Y N -0.203 120.026 120.300 -0.120 0.000 2.403 72 Y HA 0.008 4.558 4.550 -0.000 0.000 0.291 72 Y C 1.815 177.503 175.900 -0.352 0.000 1.143 72 Y CA 0.454 58.403 58.100 -0.251 0.000 1.257 72 Y CB -0.959 37.287 38.460 -0.358 0.000 0.984 72 Y HN -0.063 nan 8.280 nan 0.000 0.550 73 L N 0.471 121.120 121.223 -0.958 0.000 2.456 73 L HA -0.056 4.284 4.340 -0.000 0.000 0.224 73 L C 1.446 178.403 176.870 0.146 0.000 1.148 73 L CA 1.231 55.761 54.840 -0.515 0.000 0.825 73 L CB -0.297 41.542 42.059 -0.367 0.000 0.937 73 L HN 0.241 nan 8.230 nan 0.000 0.450 74 K N -0.605 119.820 120.400 0.042 0.000 2.455 74 K HA 0.126 4.446 4.320 -0.000 0.000 0.206 74 K C 0.126 176.797 176.600 0.118 0.000 1.027 74 K CA -0.192 56.189 56.287 0.156 0.000 1.113 74 K CB 0.276 32.820 32.500 0.072 0.000 0.850 74 K HN 0.032 nan 8.250 nan 0.000 0.503 75 N N 1.899 120.632 118.700 0.054 0.000 2.437 75 N HA 0.140 4.880 4.740 -0.000 0.000 0.259 75 N C -2.248 173.269 175.510 0.012 0.000 0.983 75 N CA -2.026 50.998 53.050 -0.043 0.000 0.937 75 N CB 1.748 40.090 38.487 -0.242 0.000 1.122 75 N HN -0.187 nan 8.380 nan 0.000 0.499 76 P HA -0.085 nan 4.420 nan 0.000 0.218 76 P C 0.815 178.082 177.300 -0.055 0.000 1.148 76 P CA 1.174 64.309 63.100 0.058 0.000 0.822 76 P CB 0.313 32.020 31.700 0.012 0.000 0.784 77 A N -1.097 121.620 122.820 -0.172 0.000 1.933 77 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 77 A C 2.052 179.431 177.584 -0.341 0.000 1.175 77 A CA 1.286 53.190 52.037 -0.222 0.000 0.628 77 A CB -1.748 17.138 19.000 -0.189 0.000 0.814 77 A HN 0.174 nan 8.150 nan 0.000 0.444 78 F N -0.577 118.946 119.950 -0.712 0.000 2.075 78 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 78 F C 1.946 177.431 175.800 -0.524 0.000 1.113 78 F CA 1.514 59.116 58.000 -0.662 0.000 1.218 78 F CB -0.849 37.716 39.000 -0.725 0.000 0.984 78 F HN 0.372 nan 8.300 nan 0.000 0.472 79 W N 1.017 121.933 121.300 -0.640 0.000 2.350 79 W HA -0.144 4.516 4.660 -0.000 0.000 0.289 79 W C 2.375 178.568 176.519 -0.542 0.000 1.215 79 W CA 0.849 57.786 57.345 -0.680 0.000 1.236 79 W CB -0.352 28.913 29.460 -0.325 0.000 1.130 79 W HN 0.009 nan 8.180 nan 0.000 0.541 80 E N 0.738 120.799 120.200 -0.232 0.000 2.077 80 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 80 E C 1.771 178.154 176.600 -0.361 0.000 0.989 80 E CA 1.394 57.656 56.400 -0.231 0.000 0.800 80 E CB -0.394 29.199 29.700 -0.180 0.000 0.746 80 E HN 0.417 nan 8.360 nan 0.000 0.452 81 K N -0.156 119.879 120.400 -0.607 0.000 2.116 81 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 81 K C 2.134 178.129 176.600 -1.008 0.000 1.052 81 K CA 0.764 56.484 56.287 -0.944 0.000 0.952 81 K CB -0.128 31.461 32.500 -1.518 0.000 0.729 81 K HN -0.028 nan 8.250 nan 0.000 0.446 82 M N 1.840 120.861 119.600 -0.966 0.000 2.086 82 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 82 M C 1.071 177.268 176.300 -0.172 0.000 1.067 82 M CA 1.735 56.709 55.300 -0.545 0.000 1.116 82 M CB -0.176 31.827 32.600 -0.995 0.000 1.348 82 M HN -0.013 nan 8.290 nan 0.000 0.407 83 N N 0.200 118.818 118.700 -0.136 0.000 2.467 83 N HA 0.026 4.766 4.740 -0.000 0.000 0.184 83 N C -0.093 175.408 175.510 -0.015 0.000 1.106 83 N CA 0.510 53.569 53.050 0.014 0.000 0.892 83 N CB -0.206 38.309 38.487 0.047 0.000 0.969 83 N HN 0.474 nan 8.380 nan 0.000 0.454 84 N N -0.575 118.071 118.700 -0.090 0.000 2.497 84 N HA 0.248 4.988 4.740 -0.000 0.000 0.284 84 N C 0.582 176.077 175.510 -0.025 0.000 1.459 84 N CA 0.142 53.157 53.050 -0.060 0.000 0.899 84 N CB 1.601 40.032 38.487 -0.093 0.000 1.316 84 N HN 0.245 nan 8.380 nan 0.000 0.500 85 G N -0.410 108.415 108.800 0.043 0.000 3.382 85 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.214 85 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.214 85 G C 0.438 175.543 174.900 0.343 0.000 1.025 85 G CA -0.455 44.730 45.100 0.142 0.000 0.869 85 G HN 0.205 nan 8.290 nan 0.000 0.458 86 W N 2.535 123.898 121.300 0.105 0.000 2.525 86 W HA 0.237 4.897 4.660 -0.000 0.000 0.259 86 W C 1.354 178.015 176.519 0.237 0.000 1.253 86 W CA 0.865 58.331 57.345 0.201 0.000 1.262 86 W CB -0.142 29.371 29.460 0.087 0.000 1.122 86 W HN 0.205 nan 8.180 nan 0.000 0.607 87 D N -0.049 120.555 120.400 0.340 0.000 2.363 87 D HA -0.095 4.545 4.640 -0.000 0.000 0.226 87 D C 1.577 177.966 176.300 0.149 0.000 1.020 87 D CA 0.641 54.784 54.000 0.238 0.000 0.892 87 D CB 0.053 40.953 40.800 0.166 0.000 0.900 87 D HN 0.190 nan 8.370 nan 0.000 0.531 88 E N -0.388 119.879 120.200 0.112 0.000 2.347 88 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 88 E C 1.037 177.501 176.600 -0.227 0.000 1.008 88 E CA 0.371 56.710 56.400 -0.103 0.000 0.852 88 E CB -0.036 29.538 29.700 -0.211 0.000 0.783 88 E HN 0.408 nan 8.360 nan 0.000 0.505 89 F N 0.146 120.142 119.950 0.077 0.000 2.695 89 F HA 0.150 4.677 4.527 -0.000 0.000 0.303 89 F C 0.844 176.709 175.800 0.108 0.000 1.091 89 F CA -0.106 57.933 58.000 0.066 0.000 1.300 89 F CB 0.522 39.538 39.000 0.027 0.000 1.071 89 F HN -0.332 nan 8.300 nan 0.000 0.578 90 S N 1.553 117.405 115.700 0.253 0.000 2.499 90 S HA 0.376 4.846 4.470 -0.000 0.000 0.275 90 S C 0.089 174.802 174.600 0.189 0.000 1.257 90 S CA -0.326 58.016 58.200 0.237 0.000 1.050 90 S CB 0.358 63.685 63.200 0.212 0.000 0.937 90 S HN 0.038 nan 8.310 nan 0.000 0.490 91 I N 6.536 127.266 120.570 0.267 0.000 2.312 91 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 91 I C -1.867 174.359 176.117 0.181 0.000 1.031 91 I CA -2.319 59.097 61.300 0.193 0.000 1.293 91 I CB 0.913 39.038 38.000 0.208 0.000 1.403 91 I HN 0.339 nan 8.210 nan 0.000 0.484 92 P HA 0.073 nan 4.420 nan 0.000 0.269 92 P C -1.025 176.378 177.300 0.172 0.000 1.209 92 P CA -0.266 62.880 63.100 0.076 0.000 0.776 92 P CB 0.705 32.208 31.700 -0.329 0.000 0.876 93 K N 2.252 122.821 120.400 0.282 0.000 2.201 93 K HA 0.123 4.443 4.320 -0.000 0.000 0.278 93 K C 1.387 178.097 176.600 0.183 0.000 1.027 93 K CA -0.552 55.858 56.287 0.205 0.000 0.909 93 K CB 0.912 33.519 32.500 0.178 0.000 1.062 93 K HN 0.348 nan 8.250 nan 0.000 0.465 94 E N 1.745 122.009 120.200 0.106 0.000 2.118 94 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 94 E C 1.824 178.428 176.600 0.005 0.000 0.992 94 E CA 1.367 57.808 56.400 0.069 0.000 0.804 94 E CB -0.186 29.548 29.700 0.057 0.000 0.741 94 E HN 0.764 nan 8.360 nan 0.000 0.458 95 A N 1.362 124.134 122.820 -0.080 0.000 1.940 95 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 95 A C 2.405 179.962 177.584 -0.046 0.000 1.176 95 A CA 2.128 54.111 52.037 -0.089 0.000 0.631 95 A CB -0.514 18.417 19.000 -0.115 0.000 0.814 95 A HN 0.274 nan 8.150 nan 0.000 0.446 96 A N -0.572 122.239 122.820 -0.016 0.000 1.930 96 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 96 A C 2.223 179.721 177.584 -0.143 0.000 1.175 96 A CA 1.515 53.478 52.037 -0.123 0.000 0.627 96 A CB -0.474 18.428 19.000 -0.164 0.000 0.815 96 A HN 0.541 nan 8.150 nan 0.000 0.443 97 R N -0.342 120.230 120.500 0.119 0.000 2.091 97 R HA -0.201 4.139 4.340 -0.000 0.000 0.238 97 R C 2.304 178.648 176.300 0.075 0.000 1.136 97 R CA 1.988 58.225 56.100 0.230 0.000 0.959 97 R CB -0.264 30.206 30.300 0.283 0.000 0.856 97 R HN 0.707 nan 8.270 nan 0.000 0.437 98 Q N 0.017 119.833 119.800 0.026 0.000 2.079 98 Q HA -0.112 4.227 4.340 -0.000 0.000 0.200 98 Q C 2.291 178.276 176.000 -0.024 0.000 0.974 98 Q CA 1.336 57.139 55.803 -0.000 0.000 0.840 98 Q CB -0.020 28.709 28.738 -0.014 0.000 0.898 98 Q HN 0.366 nan 8.270 nan 0.000 0.430 99 L N 0.309 121.505 121.223 -0.046 0.000 2.017 99 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 99 L C 2.315 179.235 176.870 0.082 0.000 1.073 99 L CA 1.072 55.901 54.840 -0.018 0.000 0.745 99 L CB -0.340 41.672 42.059 -0.079 0.000 0.894 99 L HN 0.269 nan 8.230 nan 0.000 0.432 100 I N -0.329 120.213 120.570 -0.047 0.000 2.226 100 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 100 I C 2.092 178.228 176.117 0.032 0.000 1.100 100 I CA 1.164 62.422 61.300 -0.071 0.000 1.374 100 I CB -0.391 37.410 38.000 -0.331 0.000 1.057 100 I HN 0.267 nan 8.210 nan 0.000 0.413 101 D N 0.527 120.944 120.400 0.028 0.000 2.123 101 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 101 D C 2.100 178.412 176.300 0.020 0.000 0.992 101 D CA 1.156 55.179 54.000 0.039 0.000 0.833 101 D CB -0.275 40.547 40.800 0.036 0.000 0.954 101 D HN 0.198 nan 8.370 nan 0.000 0.455 102 M N 0.330 119.921 119.600 -0.015 0.000 2.080 102 M HA -0.187 4.293 4.480 -0.000 0.000 0.260 102 M C 1.856 178.101 176.300 -0.091 0.000 1.068 102 M CA 1.690 56.942 55.300 -0.079 0.000 1.109 102 M CB -0.522 31.986 32.600 -0.154 0.000 1.342 102 M HN 0.132 nan 8.290 nan 0.000 0.405 103 H N -0.764 118.340 119.070 0.057 0.000 2.423 103 H HA -0.023 4.533 4.556 -0.000 0.000 0.297 103 H C 2.298 177.652 175.328 0.043 0.000 1.075 103 H CA 1.558 57.649 56.048 0.071 0.000 1.342 103 H CB -0.360 29.479 29.762 0.128 0.000 1.395 103 H HN 0.271 nan 8.280 nan 0.000 0.530 104 V N 1.185 121.180 119.914 0.135 0.000 2.358 104 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 104 V C 2.516 178.645 176.094 0.058 0.000 1.047 104 V CA 1.429 63.777 62.300 0.081 0.000 1.035 104 V CB -0.307 31.554 31.823 0.063 0.000 0.658 104 V HN 0.348 nan 8.190 nan 0.000 0.452 105 R N -0.142 120.384 120.500 0.042 0.000 2.096 105 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 105 R C 2.416 178.733 176.300 0.029 0.000 1.127 105 R CA 1.259 57.374 56.100 0.026 0.000 0.968 105 R CB -0.320 29.985 30.300 0.009 0.000 0.861 105 R HN 0.465 nan 8.270 nan 0.000 0.440 106 R N -0.523 120.001 120.500 0.040 0.000 2.235 106 R HA -0.010 4.330 4.340 -0.000 0.000 0.213 106 R C 1.073 177.408 176.300 0.058 0.000 1.059 106 R CA 0.708 56.837 56.100 0.048 0.000 0.997 106 R CB 0.190 30.531 30.300 0.068 0.000 0.884 106 R HN 0.449 nan 8.270 nan 0.000 0.462 107 G N 1.491 110.328 108.800 0.061 0.000 2.136 107 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 107 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 107 G C -0.435 174.499 174.900 0.057 0.000 0.989 107 G CA 0.049 45.179 45.100 0.050 0.000 0.682 107 G HN 0.266 nan 8.290 nan 0.000 0.522 108 D N 0.462 120.915 120.400 0.088 0.000 2.357 108 D HA 0.435 5.075 4.640 -0.000 0.000 0.242 108 D C 0.521 176.837 176.300 0.026 0.000 1.153 108 D CA 0.394 54.444 54.000 0.083 0.000 0.918 108 D CB 1.031 41.919 40.800 0.147 0.000 1.181 108 D HN 0.107 nan 8.370 nan 0.000 0.435 109 S N 0.477 116.178 115.700 0.002 0.000 2.452 109 S HA 0.366 4.836 4.470 -0.000 0.000 0.284 109 S C 0.340 174.826 174.600 -0.190 0.000 1.171 109 S CA -0.570 57.567 58.200 -0.104 0.000 1.064 109 S CB 0.369 63.538 63.200 -0.051 0.000 0.967 109 S HN 0.205 nan 8.310 nan 0.000 0.484 110 I N 3.868 124.251 120.570 -0.311 0.000 2.336 110 I HA 0.376 4.546 4.170 -0.000 0.000 0.292 110 I C -1.040 174.723 176.117 -0.591 0.000 0.991 110 I CA -0.547 60.551 61.300 -0.337 0.000 1.227 110 I CB 0.792 38.610 38.000 -0.304 0.000 1.366 110 I HN 0.545 nan 8.210 nan 0.000 0.466 111 Y N 5.341 125.489 120.300 -0.255 0.000 2.446 111 Y HA 0.529 5.078 4.550 -0.000 0.000 0.345 111 Y C -0.683 175.029 175.900 -0.312 0.000 0.984 111 Y CA -0.686 57.292 58.100 -0.204 0.000 1.058 111 Y CB 1.739 40.155 38.460 -0.074 0.000 1.220 111 Y HN 0.286 nan 8.280 nan 0.000 0.455 112 F N 2.220 122.274 119.950 0.174 0.000 2.427 112 F HA 0.593 5.120 4.527 -0.000 0.000 0.348 112 F C -0.599 175.216 175.800 0.024 0.000 1.125 112 F CA -1.091 56.972 58.000 0.105 0.000 0.989 112 F CB 1.309 40.307 39.000 -0.004 0.000 1.165 112 F HN 0.049 nan 8.300 nan 0.000 0.442 113 V N 2.637 122.705 119.914 0.257 0.000 2.384 113 V HA 0.591 4.711 4.120 -0.000 0.000 0.287 113 V C -0.110 176.052 176.094 0.114 0.000 1.020 113 V CA -0.476 61.888 62.300 0.105 0.000 0.850 113 V CB 1.759 33.676 31.823 0.157 0.000 0.987 113 V HN 0.791 nan 8.190 nan 0.000 0.436 114 T N 2.686 117.198 114.554 -0.069 0.000 2.907 114 T HA 0.595 4.945 4.350 -0.000 0.000 0.292 114 T C 0.914 175.612 174.700 -0.004 0.000 1.043 114 T CA 0.286 62.365 62.100 -0.035 0.000 1.003 114 T CB 1.810 70.584 68.868 -0.157 0.000 1.084 114 T HN 0.803 nan 8.240 nan 0.000 0.483 115 G N 2.238 111.082 108.800 0.073 0.000 3.042 115 G HA2 0.159 4.119 3.960 -0.000 0.000 0.212 115 G HA3 0.159 4.119 3.960 -0.000 0.000 0.212 115 G C 0.575 175.490 174.900 0.026 0.000 1.166 115 G CA -0.270 44.873 45.100 0.073 0.000 0.767 115 G HN 0.638 nan 8.290 nan 0.000 0.546 116 R N 0.860 121.379 120.500 0.032 0.000 2.679 116 R HA 0.211 4.551 4.340 -0.000 0.000 0.268 116 R C 0.153 176.180 176.300 -0.455 0.000 1.044 116 R CA -0.058 55.912 56.100 -0.217 0.000 1.105 116 R CB 0.466 30.830 30.300 0.106 0.000 0.989 116 R HN 0.097 nan 8.270 nan 0.000 0.447 117 S N 1.876 116.754 115.700 -1.370 0.000 2.549 117 S HA -0.045 4.425 4.470 -0.000 0.000 0.286 117 S C 0.175 174.377 174.600 -0.664 0.000 1.314 117 S CA -0.246 57.360 58.200 -0.991 0.000 1.062 117 S CB 0.835 63.161 63.200 -1.456 0.000 0.865 117 S HN 0.423 nan 8.310 nan 0.000 0.498 118 Q N 1.831 121.329 119.800 -0.503 0.000 2.327 118 Q HA 0.328 4.668 4.340 -0.000 0.000 0.254 118 Q C -0.088 175.576 176.000 -0.560 0.000 0.952 118 Q CA -0.256 55.075 55.803 -0.787 0.000 0.884 118 Q CB 0.531 28.928 28.738 -0.569 0.000 1.224 118 Q HN 0.769 nan 8.270 nan 0.000 0.422 119 T N 0.330 114.528 114.554 -0.593 0.000 2.926 119 T HA 0.380 4.730 4.350 -0.000 0.000 0.289 119 T C 0.641 175.171 174.700 -0.282 0.000 1.054 119 T CA -1.055 60.848 62.100 -0.330 0.000 1.015 119 T CB 1.280 70.006 68.868 -0.236 0.000 1.167 119 T HN 0.485 nan 8.240 nan 0.000 0.526 120 K N 1.017 121.311 120.400 -0.178 0.000 2.020 120 K HA -0.029 4.291 4.320 -0.000 0.000 0.212 120 K C 1.455 177.983 176.600 -0.120 0.000 1.050 120 K CA 1.940 58.148 56.287 -0.130 0.000 0.929 120 K CB -0.770 31.676 32.500 -0.090 0.000 0.714 120 K HN 0.949 nan 8.250 nan 0.000 0.443 121 T N -0.418 114.069 114.554 -0.111 0.000 2.930 121 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 121 T C -0.887 173.767 174.700 -0.076 0.000 1.052 121 T CA -0.942 61.112 62.100 -0.077 0.000 1.017 121 T CB 2.567 71.404 68.868 -0.052 0.000 1.137 121 T HN 0.121 nan 8.240 nan 0.000 0.511 122 E N -0.955 119.233 120.200 -0.021 0.000 2.363 122 E HA 0.467 4.816 4.350 -0.000 0.000 0.281 122 E C -0.157 176.470 176.600 0.044 0.000 0.953 122 E CA -0.857 55.562 56.400 0.031 0.000 0.778 122 E CB 0.983 30.762 29.700 0.132 0.000 1.220 122 E HN 0.667 nan 8.360 nan 0.000 0.431 123 T N -1.361 113.218 114.554 0.042 0.000 3.085 123 T HA 0.180 4.530 4.350 -0.000 0.000 0.264 123 T C 1.152 175.869 174.700 0.028 0.000 1.019 123 T CA 0.341 62.457 62.100 0.027 0.000 0.910 123 T CB -0.127 68.750 68.868 0.015 0.000 1.059 123 T HN 0.225 nan 8.240 nan 0.000 0.542 124 V N 1.868 121.814 119.914 0.053 0.000 2.295 124 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 124 V C 2.893 178.962 176.094 -0.042 0.000 1.049 124 V CA 2.155 64.469 62.300 0.023 0.000 1.024 124 V CB -1.086 30.769 31.823 0.053 0.000 0.648 124 V HN 0.524 nan 8.190 nan 0.000 0.447 125 S N -0.153 115.535 115.700 -0.021 0.000 2.387 125 S HA -0.287 4.182 4.470 -0.000 0.000 0.230 125 S C 2.018 176.591 174.600 -0.045 0.000 1.035 125 S CA 2.130 60.304 58.200 -0.043 0.000 1.014 125 S CB -0.342 62.867 63.200 0.016 0.000 0.836 125 S HN 0.608 nan 8.310 nan 0.000 0.466 126 K N 1.371 121.756 120.400 -0.025 0.000 2.025 126 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 126 K C 2.036 178.603 176.600 -0.055 0.000 1.049 126 K CA 1.833 58.102 56.287 -0.029 0.000 0.933 126 K CB -0.944 31.546 32.500 -0.017 0.000 0.714 126 K HN 0.216 nan 8.250 nan 0.000 0.438 127 T N 1.511 116.031 114.554 -0.057 0.000 2.746 127 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 127 T C 1.708 176.343 174.700 -0.108 0.000 1.039 127 T CA 1.597 63.650 62.100 -0.077 0.000 1.142 127 T CB -0.229 68.611 68.868 -0.047 0.000 0.866 127 T HN 0.116 nan 8.240 nan 0.000 0.444 128 L N 0.757 121.910 121.223 -0.116 0.000 1.994 128 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 128 L C 3.114 179.981 176.870 -0.005 0.000 1.071 128 L CA 1.354 56.132 54.840 -0.104 0.000 0.745 128 L CB -0.779 41.001 42.059 -0.465 0.000 0.892 128 L HN 0.236 nan 8.230 nan 0.000 0.431 129 A N -0.010 122.786 122.820 -0.039 0.000 1.908 129 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 129 A C 1.902 179.449 177.584 -0.062 0.000 1.181 129 A CA 2.199 54.237 52.037 0.002 0.000 0.627 129 A CB -0.554 18.447 19.000 0.001 0.000 0.818 129 A HN 0.401 nan 8.150 nan 0.000 0.445 130 D N 0.014 120.339 120.400 -0.125 0.000 2.091 130 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 130 D C 1.732 177.768 176.300 -0.441 0.000 0.980 130 D CA 1.155 55.021 54.000 -0.224 0.000 0.831 130 D CB -0.537 40.163 40.800 -0.167 0.000 0.987 130 D HN 0.338 nan 8.370 nan 0.000 0.460 131 N N 0.126 118.584 118.700 -0.404 0.000 2.104 131 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 131 N C 1.207 176.283 175.510 -0.723 0.000 1.024 131 N CA 0.757 53.449 53.050 -0.596 0.000 0.853 131 N CB -0.297 37.778 38.487 -0.686 0.000 1.008 131 N HN 0.203 nan 8.380 nan 0.000 0.424 132 F N -0.273 119.543 119.950 -0.222 0.000 2.660 132 F HA 0.187 4.714 4.527 -0.000 0.000 0.302 132 F C 0.088 175.908 175.800 0.035 0.000 1.103 132 F CA -0.452 57.513 58.000 -0.059 0.000 1.340 132 F CB -0.776 38.200 39.000 -0.040 0.000 1.048 132 F HN 0.012 nan 8.300 nan 0.000 0.551 133 H N -0.259 118.864 119.070 0.088 0.000 2.527 133 H HA -0.195 4.361 4.556 -0.000 0.000 0.321 133 H C -0.019 175.356 175.328 0.078 0.000 1.092 133 H CA 0.150 56.233 56.048 0.059 0.000 1.118 133 H CB -2.056 27.728 29.762 0.036 0.000 1.536 133 H HN 0.262 nan 8.280 nan 0.000 0.407 134 I N 1.503 122.162 120.570 0.148 0.000 2.396 134 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 134 I C -1.509 174.657 176.117 0.081 0.000 1.056 134 I CA -1.852 59.520 61.300 0.119 0.000 1.365 134 I CB 0.769 38.843 38.000 0.124 0.000 1.407 134 I HN 0.046 nan 8.210 nan 0.000 0.509 135 P HA 0.029 nan 4.420 nan 0.000 0.267 135 P C 0.520 177.839 177.300 0.031 0.000 1.200 135 P CA -0.071 63.057 63.100 0.047 0.000 0.772 135 P CB 0.877 32.601 31.700 0.040 0.000 0.855 136 A N 3.289 126.124 122.820 0.026 0.000 1.917 136 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 136 A C 2.098 179.686 177.584 0.007 0.000 1.182 136 A CA 2.224 54.271 52.037 0.017 0.000 0.633 136 A CB -1.650 17.361 19.000 0.017 0.000 0.819 136 A HN 0.578 nan 8.150 nan 0.000 0.448 137 A N -0.335 122.490 122.820 0.008 0.000 2.070 137 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 137 A C 1.602 179.177 177.584 -0.016 0.000 1.159 137 A CA 1.825 53.863 52.037 0.002 0.000 0.656 137 A CB -0.544 18.462 19.000 0.010 0.000 0.800 137 A HN 0.693 nan 8.150 nan 0.000 0.453 138 N N -2.291 116.398 118.700 -0.019 0.000 2.273 138 N HA 0.231 4.970 4.740 -0.000 0.000 0.192 138 N C 0.268 175.719 175.510 -0.098 0.000 1.132 138 N CA -0.079 52.940 53.050 -0.052 0.000 0.887 138 N CB 0.085 38.560 38.487 -0.020 0.000 1.048 138 N HN 0.426 nan 8.380 nan 0.000 0.490 139 M N 1.155 120.725 119.600 -0.050 0.000 2.242 139 M HA 0.259 4.739 4.480 -0.000 0.000 0.344 139 M C -1.177 175.075 176.300 -0.081 0.000 1.140 139 M CA 0.081 55.363 55.300 -0.031 0.000 1.160 139 M CB 0.488 33.106 32.600 0.030 0.000 1.491 139 M HN 0.017 nan 8.290 nan 0.000 0.459 140 N N 3.965 122.625 118.700 -0.067 0.000 2.324 140 N HA 0.469 5.209 4.740 -0.000 0.000 0.285 140 N C -2.909 172.636 175.510 0.058 0.000 1.076 140 N CA -0.960 52.053 53.050 -0.061 0.000 0.864 140 N CB 1.924 40.252 38.487 -0.266 0.000 1.632 140 N HN 0.485 nan 8.380 nan 0.000 0.478 141 P HA -0.001 nan 4.420 nan 0.000 0.266 141 P C 0.120 177.462 177.300 0.069 0.000 1.195 141 P CA -0.100 63.041 63.100 0.070 0.000 0.768 141 P CB 0.758 32.496 31.700 0.063 0.000 0.838 142 V N 4.273 124.214 119.914 0.046 0.000 2.814 142 V HA -0.086 4.034 4.120 -0.000 0.000 0.307 142 V C 1.083 177.082 176.094 -0.159 0.000 1.089 142 V CA 0.693 62.959 62.300 -0.057 0.000 1.212 142 V CB -0.375 31.323 31.823 -0.210 0.000 0.912 142 V HN 0.349 nan 8.190 nan 0.000 0.497 143 I N 5.009 125.410 120.570 -0.282 0.000 2.339 143 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 143 I C -0.683 175.161 176.117 -0.456 0.000 0.994 143 I CA -0.164 60.872 61.300 -0.440 0.000 1.191 143 I CB 1.088 38.647 38.000 -0.734 0.000 1.343 143 I HN 0.407 nan 8.210 nan 0.000 0.458 144 F N 5.443 125.275 119.950 -0.197 0.000 2.350 144 F HA 0.513 5.040 4.527 -0.000 0.000 0.365 144 F C 0.765 176.560 175.800 -0.008 0.000 1.122 144 F CA -0.442 57.505 58.000 -0.089 0.000 1.139 144 F CB 1.008 39.960 39.000 -0.080 0.000 1.220 144 F HN 0.424 nan 8.300 nan 0.000 0.499 145 A N 2.631 125.531 122.820 0.133 0.000 2.304 145 A HA 0.877 5.197 4.320 -0.000 0.000 0.301 145 A C 0.258 177.941 177.584 0.165 0.000 1.132 145 A CA 0.034 52.217 52.037 0.242 0.000 0.819 145 A CB 0.605 19.733 19.000 0.213 0.000 1.094 145 A HN 0.907 nan 8.150 nan 0.000 0.492 146 G N -0.220 108.671 108.800 0.150 0.000 2.601 146 G HA2 0.478 4.438 3.960 -0.000 0.000 0.291 146 G HA3 0.478 4.438 3.960 -0.000 0.000 0.291 146 G C -0.934 173.992 174.900 0.044 0.000 1.456 146 G CA -0.547 44.598 45.100 0.074 0.000 0.804 146 G HN 0.453 nan 8.290 nan 0.000 0.499 147 D N 0.320 120.732 120.400 0.020 0.000 2.352 147 D HA 0.092 4.732 4.640 -0.000 0.000 0.236 147 D C 0.323 176.621 176.300 -0.003 0.000 1.148 147 D CA 0.510 54.512 54.000 0.004 0.000 0.844 147 D CB 0.496 41.298 40.800 0.003 0.000 0.933 147 D HN 0.220 nan 8.370 nan 0.000 0.507 148 K N 0.795 121.195 120.400 0.000 0.000 2.183 148 K HA 0.218 4.538 4.320 -0.000 0.000 0.274 148 K C -1.780 174.813 176.600 -0.011 0.000 1.009 148 K CA -1.793 54.489 56.287 -0.007 0.000 0.888 148 K CB 1.807 34.301 32.500 -0.010 0.000 1.078 148 K HN -0.302 nan 8.250 nan 0.000 0.459 149 P HA -0.229 nan 4.420 nan 0.000 0.221 149 P C 0.300 177.587 177.300 -0.023 0.000 1.141 149 P CA 1.295 64.380 63.100 -0.025 0.000 0.794 149 P CB 0.304 31.991 31.700 -0.023 0.000 0.764 150 E N -1.194 118.999 120.200 -0.012 0.000 2.340 150 E HA 0.033 4.382 4.350 -0.000 0.000 0.194 150 E C 0.807 177.419 176.600 0.021 0.000 0.996 150 E CA 0.614 57.013 56.400 -0.002 0.000 0.869 150 E CB -0.124 29.574 29.700 -0.004 0.000 0.835 150 E HN 0.481 nan 8.360 nan 0.000 0.493 151 Q N 0.403 120.222 119.800 0.031 0.000 2.240 151 Q HA 0.436 4.776 4.340 -0.000 0.000 0.260 151 Q C -0.409 175.601 176.000 0.017 0.000 1.018 151 Q CA -0.525 55.332 55.803 0.090 0.000 0.898 151 Q CB 1.528 30.345 28.738 0.130 0.000 1.301 151 Q HN -0.018 nan 8.270 nan 0.000 0.469 152 N N -0.055 118.653 118.700 0.013 0.000 2.417 152 N HA 0.291 5.031 4.740 -0.000 0.000 0.300 152 N C -0.675 174.792 175.510 -0.070 0.000 1.102 152 N CA -0.429 52.467 53.050 -0.258 0.000 0.886 152 N CB 1.414 39.344 38.487 -0.929 0.000 1.203 152 N HN 0.561 nan 8.380 nan 0.000 0.496 153 T N -1.602 112.891 114.554 -0.101 0.000 2.766 153 T HA 0.063 4.413 4.350 -0.000 0.000 0.295 153 T C 1.300 176.034 174.700 0.056 0.000 1.024 153 T CA -0.283 61.812 62.100 -0.007 0.000 1.018 153 T CB 1.236 70.074 68.868 -0.050 0.000 1.002 153 T HN 0.554 nan 8.240 nan 0.000 0.532 154 R N -0.018 120.515 120.500 0.055 0.000 2.083 154 R HA -0.094 4.245 4.340 -0.000 0.000 0.237 154 R C 2.154 178.412 176.300 -0.070 0.000 1.137 154 R CA 1.733 57.844 56.100 0.019 0.000 0.951 154 R CB -0.880 29.374 30.300 -0.077 0.000 0.851 154 R HN 0.612 nan 8.270 nan 0.000 0.434 155 V N 1.396 121.244 119.914 -0.110 0.000 2.287 155 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 155 V C 2.412 178.425 176.094 -0.134 0.000 1.053 155 V CA 2.108 64.324 62.300 -0.140 0.000 1.027 155 V CB -0.613 31.136 31.823 -0.123 0.000 0.646 155 V HN 0.482 nan 8.190 nan 0.000 0.447 156 Q N -1.516 118.190 119.800 -0.158 0.000 2.096 156 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 156 Q C 2.155 178.009 176.000 -0.243 0.000 0.982 156 Q CA 2.267 57.926 55.803 -0.241 0.000 0.850 156 Q CB -0.285 28.239 28.738 -0.356 0.000 0.901 156 Q HN 0.752 nan 8.270 nan 0.000 0.422 157 W N 0.894 122.107 121.300 -0.144 0.000 2.358 157 W HA -0.129 4.531 4.660 -0.000 0.000 0.303 157 W C 1.969 178.357 176.519 -0.219 0.000 1.208 157 W CA 0.400 57.646 57.345 -0.165 0.000 1.274 157 W CB -0.083 29.289 29.460 -0.146 0.000 1.138 157 W HN 0.107 nan 8.180 nan 0.000 0.515 158 L N -0.146 121.072 121.223 -0.008 0.000 2.017 158 L HA -0.267 4.072 4.340 -0.000 0.000 0.208 158 L C 2.454 179.262 176.870 -0.103 0.000 1.073 158 L CA 1.419 56.188 54.840 -0.119 0.000 0.745 158 L CB -1.127 40.801 42.059 -0.219 0.000 0.894 158 L HN 0.118 nan 8.230 nan 0.000 0.432 159 Q N -0.344 119.395 119.800 -0.103 0.000 2.046 159 Q HA -0.245 4.095 4.340 -0.000 0.000 0.200 159 Q C 2.117 178.063 176.000 -0.089 0.000 0.975 159 Q CA 1.473 57.217 55.803 -0.098 0.000 0.836 159 Q CB -0.081 28.592 28.738 -0.108 0.000 0.896 159 Q HN 0.315 nan 8.270 nan 0.000 0.428 160 E N 1.348 121.490 120.200 -0.096 0.000 2.049 160 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 160 E C 1.194 177.763 176.600 -0.052 0.000 1.007 160 E CA 1.404 57.755 56.400 -0.082 0.000 0.809 160 E CB 0.124 29.756 29.700 -0.114 0.000 0.749 160 E HN -0.001 nan 8.360 nan 0.000 0.450 161 K N 0.551 120.901 120.400 -0.083 0.000 2.458 161 K HA 0.026 4.346 4.320 -0.000 0.000 0.194 161 K C 0.271 176.791 176.600 -0.133 0.000 1.024 161 K CA 0.450 56.617 56.287 -0.200 0.000 1.108 161 K CB -0.490 31.640 32.500 -0.616 0.000 0.846 161 K HN 0.199 nan 8.250 nan 0.000 0.518 162 N N 1.321 119.970 118.700 -0.085 0.000 2.714 162 N HA -0.198 4.542 4.740 -0.000 0.000 0.252 162 N C -0.833 174.649 175.510 -0.047 0.000 1.014 162 N CA 0.410 53.427 53.050 -0.055 0.000 0.735 162 N CB -1.323 37.148 38.487 -0.026 0.000 0.924 162 N HN 0.258 nan 8.380 nan 0.000 0.540 163 M N 0.308 119.865 119.600 -0.072 0.000 2.228 163 M HA 0.111 4.591 4.480 -0.000 0.000 0.351 163 M C 1.481 177.750 176.300 -0.052 0.000 1.233 163 M CA -0.057 55.215 55.300 -0.047 0.000 1.129 163 M CB 0.768 33.339 32.600 -0.048 0.000 1.604 163 M HN 0.074 nan 8.290 nan 0.000 0.457 164 R N 2.448 122.918 120.500 -0.050 0.000 2.282 164 R HA 0.446 4.786 4.340 -0.000 0.000 0.195 164 R C 0.010 176.249 176.300 -0.100 0.000 0.909 164 R CA 0.557 56.621 56.100 -0.060 0.000 1.039 164 R CB 0.080 30.359 30.300 -0.035 0.000 1.015 164 R HN 0.602 nan 8.270 nan 0.000 0.513 165 I N 0.062 120.540 120.570 -0.152 0.000 2.619 165 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 165 I C -1.416 174.506 176.117 -0.325 0.000 1.100 165 I CA -1.077 60.048 61.300 -0.292 0.000 1.043 165 I CB 2.717 40.461 38.000 -0.428 0.000 1.239 165 I HN -0.239 nan 8.210 nan 0.000 0.420 166 F N 6.002 125.627 119.950 -0.542 0.000 2.536 166 F HA 0.558 5.085 4.527 -0.000 0.000 0.322 166 F C -1.382 174.106 175.800 -0.519 0.000 1.144 166 F CA -0.693 57.029 58.000 -0.464 0.000 0.924 166 F CB 1.146 39.998 39.000 -0.247 0.000 1.181 166 F HN 0.190 nan 8.300 nan 0.000 0.438 167 Y N 3.569 123.273 120.300 -0.993 0.000 2.342 167 Y HA 0.721 5.271 4.550 -0.000 0.000 0.334 167 Y C 0.624 176.104 175.900 -0.700 0.000 1.067 167 Y CA -0.693 56.991 58.100 -0.693 0.000 1.128 167 Y CB 1.852 39.920 38.460 -0.654 0.000 1.200 167 Y HN 0.772 nan 8.280 nan 0.000 0.464 168 G N 1.130 109.834 108.800 -0.160 0.000 2.632 168 G HA2 0.227 4.187 3.960 -0.000 0.000 0.292 168 G HA3 0.227 4.187 3.960 -0.000 0.000 0.292 168 G C -0.742 174.188 174.900 0.051 0.000 1.465 168 G CA -0.769 44.297 45.100 -0.057 0.000 0.824 168 G HN 0.557 nan 8.290 nan 0.000 0.509 169 D N -0.839 119.614 120.400 0.089 0.000 2.366 169 D HA 0.079 4.719 4.640 -0.000 0.000 0.205 169 D C 0.756 177.109 176.300 0.089 0.000 1.022 169 D CA 0.241 54.297 54.000 0.093 0.000 0.868 169 D CB 0.460 41.324 40.800 0.106 0.000 0.953 169 D HN 0.176 nan 8.370 nan 0.000 0.514 170 S N 0.780 116.548 115.700 0.115 0.000 2.617 170 S HA 0.141 4.611 4.470 -0.000 0.000 0.283 170 S C 0.390 175.066 174.600 0.126 0.000 1.189 170 S CA -0.654 57.616 58.200 0.117 0.000 1.036 170 S CB 2.098 65.399 63.200 0.167 0.000 1.014 170 S HN -0.068 nan 8.310 nan 0.000 0.522 171 D N 2.344 122.832 120.400 0.146 0.000 2.123 171 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 171 D C 1.749 178.076 176.300 0.045 0.000 0.992 171 D CA 1.337 55.458 54.000 0.202 0.000 0.833 171 D CB -0.315 40.669 40.800 0.306 0.000 0.954 171 D HN 0.651 nan 8.370 nan 0.000 0.455 172 N N 0.570 119.313 118.700 0.072 0.000 2.459 172 N HA -0.134 4.605 4.740 -0.000 0.000 0.181 172 N C 0.881 176.407 175.510 0.027 0.000 1.046 172 N CA 0.851 53.916 53.050 0.025 0.000 0.904 172 N CB -0.250 38.275 38.487 0.063 0.000 0.964 172 N HN 0.089 nan 8.380 nan 0.000 0.444 173 D N 0.707 121.170 120.400 0.106 0.000 2.123 173 D HA -0.018 4.622 4.640 -0.000 0.000 0.200 173 D C 1.873 178.259 176.300 0.142 0.000 0.976 173 D CA 0.574 54.718 54.000 0.239 0.000 0.831 173 D CB 0.132 41.112 40.800 0.300 0.000 0.974 173 D HN 0.209 nan 8.370 nan 0.000 0.469 174 I N 1.375 121.941 120.570 -0.006 0.000 2.286 174 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 174 I C 2.605 178.548 176.117 -0.290 0.000 1.104 174 I CA 1.186 62.406 61.300 -0.133 0.000 1.397 174 I CB -1.683 36.205 38.000 -0.187 0.000 1.072 174 I HN 0.060 nan 8.210 nan 0.000 0.417 175 T N -0.277 114.025 114.554 -0.421 0.000 2.915 175 T HA -0.032 4.318 4.350 -0.000 0.000 0.269 175 T C 2.039 176.605 174.700 -0.223 0.000 1.071 175 T CA 1.087 62.945 62.100 -0.403 0.000 1.132 175 T CB -0.459 68.184 68.868 -0.374 0.000 0.878 175 T HN 0.263 nan 8.240 nan 0.000 0.479 176 A N 1.964 124.678 122.820 -0.177 0.000 1.877 176 A HA 0.337 4.657 4.320 -0.000 0.000 0.216 176 A C 2.848 180.319 177.584 -0.190 0.000 1.186 176 A CA 1.831 53.760 52.037 -0.181 0.000 0.620 176 A CB -1.426 17.436 19.000 -0.230 0.000 0.822 176 A HN 0.743 nan 8.150 nan 0.000 0.443 177 A N -0.328 122.395 122.820 -0.163 0.000 1.902 177 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 177 A C 2.225 179.737 177.584 -0.120 0.000 1.181 177 A CA 1.583 53.543 52.037 -0.127 0.000 0.623 177 A CB -0.445 18.524 19.000 -0.052 0.000 0.818 177 A HN 0.531 nan 8.150 nan 0.000 0.443 178 R N -0.251 120.168 120.500 -0.135 0.000 2.096 178 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 178 R C 1.443 177.683 176.300 -0.100 0.000 1.127 178 R CA 1.483 57.513 56.100 -0.116 0.000 0.968 178 R CB -0.281 29.930 30.300 -0.149 0.000 0.861 178 R HN 0.478 nan 8.270 nan 0.000 0.440 179 D N -0.323 120.009 120.400 -0.113 0.000 2.178 179 D HA -0.106 4.533 4.640 -0.000 0.000 0.202 179 D C 1.329 177.575 176.300 -0.089 0.000 0.974 179 D CA 0.956 54.900 54.000 -0.094 0.000 0.841 179 D CB -0.100 40.640 40.800 -0.100 0.000 0.953 179 D HN 0.276 nan 8.370 nan 0.000 0.478 180 C N -0.085 119.154 119.300 -0.103 0.000 2.626 180 C HA 0.351 4.811 4.460 -0.000 0.000 0.266 180 C C 1.743 176.686 174.990 -0.079 0.000 1.317 180 C CA 0.221 59.181 59.018 -0.096 0.000 1.716 180 C CB -0.833 26.837 27.740 -0.117 0.000 1.819 180 C HN 0.523 nan 8.230 nan 0.000 0.578 181 G N 1.834 110.590 108.800 -0.072 0.000 2.198 181 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 181 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 181 G C -0.006 174.859 174.900 -0.058 0.000 1.025 181 G CA 0.777 45.842 45.100 -0.058 0.000 0.769 181 G HN 0.763 nan 8.290 nan 0.000 0.507 182 I N -3.877 116.650 120.570 -0.071 0.000 3.217 182 I HA 0.814 4.984 4.170 -0.000 0.000 0.308 182 I C 0.491 176.562 176.117 -0.077 0.000 1.091 182 I CA -1.962 59.295 61.300 -0.072 0.000 1.013 182 I CB 1.315 39.267 38.000 -0.080 0.000 1.250 182 I HN -0.018 nan 8.210 nan 0.000 0.496 183 R N 1.441 121.887 120.500 -0.090 0.000 2.248 183 R HA 0.425 4.765 4.340 -0.000 0.000 0.337 183 R C -0.312 175.899 176.300 -0.149 0.000 1.085 183 R CA -0.130 55.904 56.100 -0.110 0.000 0.934 183 R CB 0.404 30.634 30.300 -0.116 0.000 1.034 183 R HN 0.967 nan 8.270 nan 0.000 0.465 184 G N 5.610 114.340 108.800 -0.116 0.000 2.335 184 G HA2 0.450 4.409 3.960 -0.000 0.000 0.314 184 G HA3 0.450 4.409 3.960 -0.000 0.000 0.314 184 G C -0.394 174.426 174.900 -0.132 0.000 1.129 184 G CA -0.616 44.419 45.100 -0.109 0.000 0.912 184 G HN 0.564 nan 8.290 nan 0.000 0.443 185 I N 1.752 122.205 120.570 -0.195 0.000 2.406 185 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 185 I C 0.186 176.298 176.117 -0.009 0.000 0.999 185 I CA -1.035 60.198 61.300 -0.111 0.000 1.124 185 I CB 2.187 40.115 38.000 -0.120 0.000 1.289 185 I HN 0.382 nan 8.210 nan 0.000 0.441 186 R N 6.319 126.826 120.500 0.013 0.000 2.357 186 R HA 0.500 4.840 4.340 -0.000 0.000 0.296 186 R C -1.041 175.306 176.300 0.078 0.000 1.052 186 R CA -0.123 56.001 56.100 0.040 0.000 0.988 186 R CB 0.596 30.905 30.300 0.015 0.000 1.025 186 R HN 0.452 nan 8.270 nan 0.000 0.469 187 I N 5.844 126.468 120.570 0.090 0.000 2.441 187 I HA 0.250 4.420 4.170 -0.000 0.000 0.295 187 I C -0.096 176.084 176.117 0.106 0.000 0.994 187 I CA -0.869 60.492 61.300 0.102 0.000 1.144 187 I CB 1.665 39.724 38.000 0.098 0.000 1.314 187 I HN 0.623 nan 8.210 nan 0.000 0.445 188 L N 5.561 126.859 121.223 0.126 0.000 2.360 188 L HA 0.291 4.631 4.340 -0.000 0.000 0.276 188 L C 0.847 177.795 176.870 0.130 0.000 1.121 188 L CA -0.241 54.681 54.840 0.136 0.000 0.845 188 L CB 0.238 42.402 42.059 0.174 0.000 1.143 188 L HN 0.510 nan 8.230 nan 0.000 0.452 189 R N 3.141 123.711 120.500 0.118 0.000 2.389 189 R HA 0.425 4.765 4.340 -0.000 0.000 0.295 189 R C -0.047 176.344 176.300 0.152 0.000 1.075 189 R CA -0.488 55.692 56.100 0.133 0.000 1.005 189 R CB 0.934 31.284 30.300 0.083 0.000 0.987 189 R HN 0.748 nan 8.270 nan 0.000 0.452 190 A N 3.529 126.475 122.820 0.209 0.000 2.520 190 A HA 0.181 4.501 4.320 -0.000 0.000 0.235 190 A C 1.216 178.898 177.584 0.163 0.000 1.065 190 A CA 0.607 52.756 52.037 0.186 0.000 0.764 190 A CB 0.293 19.411 19.000 0.197 0.000 1.002 190 A HN 1.014 nan 8.150 nan 0.000 0.502 191 A N 1.835 124.717 122.820 0.104 0.000 2.067 191 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 191 A C 1.422 179.060 177.584 0.091 0.000 1.158 191 A CA 1.633 53.718 52.037 0.080 0.000 0.661 191 A CB -0.588 18.441 19.000 0.048 0.000 0.801 191 A HN 1.026 nan 8.150 nan 0.000 0.452 192 N N -0.363 118.406 118.700 0.115 0.000 2.268 192 N HA 0.069 4.808 4.740 -0.000 0.000 0.204 192 N C 0.289 175.991 175.510 0.320 0.000 1.124 192 N CA 0.548 53.684 53.050 0.143 0.000 0.838 192 N CB -0.535 37.988 38.487 0.059 0.000 0.994 192 N HN 0.171 nan 8.380 nan 0.000 0.489 193 S N 0.092 116.004 115.700 0.353 0.000 2.579 193 S HA 0.119 4.589 4.470 -0.000 0.000 0.275 193 S C 1.256 175.948 174.600 0.153 0.000 1.345 193 S CA 0.019 58.383 58.200 0.275 0.000 1.031 193 S CB 0.456 63.788 63.200 0.220 0.000 0.892 193 S HN 0.480 nan 8.310 nan 0.000 0.529 194 T N 1.591 116.210 114.554 0.107 0.000 3.107 194 T HA 0.097 4.447 4.350 -0.000 0.000 0.249 194 T C 0.270 175.111 174.700 0.235 0.000 1.096 194 T CA 0.038 62.234 62.100 0.160 0.000 1.012 194 T CB -0.291 68.708 68.868 0.219 0.000 0.977 194 T HN 0.594 nan 8.240 nan 0.000 0.527 195 Y N 3.334 123.653 120.300 0.031 0.000 2.650 195 Y HA 0.489 5.039 4.550 -0.000 0.000 0.343 195 Y C -0.333 175.599 175.900 0.053 0.000 1.078 195 Y CA -2.153 55.964 58.100 0.029 0.000 1.356 195 Y CB -0.260 38.176 38.460 -0.040 0.000 1.204 195 Y HN -0.040 nan 8.280 nan 0.000 0.508 196 K N 6.015 126.536 120.400 0.202 0.000 2.295 196 K HA 0.549 4.869 4.320 -0.000 0.000 0.239 196 K C -2.249 174.377 176.600 0.044 0.000 0.991 196 K CA -1.704 54.613 56.287 0.050 0.000 0.845 196 K CB 0.993 33.542 32.500 0.082 0.000 1.197 196 K HN 0.472 nan 8.250 nan 0.000 0.441 197 P HA 0.299 nan 4.420 nan 0.000 0.276 197 P C -0.260 176.986 177.300 -0.091 0.000 1.261 197 P CA -0.563 62.523 63.100 -0.023 0.000 0.800 197 P CB 0.605 32.303 31.700 -0.003 0.000 1.066 198 L N 1.597 122.789 121.223 -0.051 0.000 2.426 198 L HA 0.226 4.566 4.340 -0.000 0.000 0.271 198 L C -1.456 175.379 176.870 -0.059 0.000 1.169 198 L CA -1.649 53.156 54.840 -0.059 0.000 0.836 198 L CB -0.177 41.882 42.059 -0.001 0.000 1.112 198 L HN 0.374 nan 8.230 nan 0.000 0.465 199 P HA 0.085 nan 4.420 nan 0.000 0.276 199 P C -1.262 176.031 177.300 -0.012 0.000 1.252 199 P CA -0.629 62.449 63.100 -0.037 0.000 0.802 199 P CB 0.675 32.362 31.700 -0.022 0.000 1.035 200 Q N 0.217 120.005 119.800 -0.019 0.000 2.441 200 Q HA 0.402 4.742 4.340 -0.000 0.000 0.234 200 Q C -0.046 175.930 176.000 -0.038 0.000 1.078 200 Q CA -0.292 55.491 55.803 -0.034 0.000 0.907 200 Q CB 0.569 29.268 28.738 -0.064 0.000 1.269 200 Q HN 0.482 nan 8.270 nan 0.000 0.502 201 A N 0.965 123.768 122.820 -0.029 0.000 2.520 201 A HA 0.444 4.763 4.320 -0.000 0.000 0.245 201 A C 1.277 178.782 177.584 -0.132 0.000 1.072 201 A CA 0.907 52.911 52.037 -0.054 0.000 0.761 201 A CB -0.075 18.888 19.000 -0.061 0.000 1.004 201 A HN 0.934 nan 8.150 nan 0.000 0.499 202 G N 0.906 109.642 108.800 -0.106 0.000 2.194 202 G HA2 0.015 3.974 3.960 -0.000 0.000 0.236 202 G HA3 0.015 3.974 3.960 -0.000 0.000 0.236 202 G C 1.160 175.990 174.900 -0.117 0.000 0.987 202 G CA 0.824 45.841 45.100 -0.137 0.000 0.635 202 G HN 1.984 nan 8.290 nan 0.000 0.520 203 A N -0.503 122.218 122.820 -0.164 0.000 2.131 203 A HA 0.388 4.708 4.320 -0.000 0.000 0.220 203 A C 1.548 178.812 177.584 -0.533 0.000 1.158 203 A CA 1.873 53.699 52.037 -0.353 0.000 0.665 203 A CB -0.430 18.286 19.000 -0.473 0.000 0.795 203 A HN 0.801 nan 8.150 nan 0.000 0.460 204 F N -1.261 118.666 119.950 -0.038 0.000 2.654 204 F HA 0.398 4.925 4.527 -0.000 0.000 0.303 204 F C 1.645 177.427 175.800 -0.029 0.000 1.099 204 F CA 0.183 58.166 58.000 -0.028 0.000 1.270 204 F CB 0.181 39.167 39.000 -0.023 0.000 1.024 204 F HN 0.273 nan 8.300 nan 0.000 0.548 205 G N 0.841 109.673 108.800 0.055 0.000 2.168 205 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 205 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 205 G C 0.296 175.231 174.900 0.059 0.000 0.997 205 G CA 0.466 45.590 45.100 0.041 0.000 0.708 205 G HN 0.416 nan 8.290 nan 0.000 0.520 206 E N 0.782 121.014 120.200 0.053 0.000 2.345 206 E HA 0.410 4.759 4.350 -0.000 0.000 0.259 206 E C 0.058 176.602 176.600 -0.093 0.000 1.117 206 E CA -0.588 55.813 56.400 0.003 0.000 0.913 206 E CB 0.958 30.673 29.700 0.024 0.000 1.057 206 E HN 0.479 nan 8.360 nan 0.000 0.432 207 E N 0.193 120.283 120.200 -0.184 0.000 2.373 207 E HA 0.272 4.622 4.350 -0.000 0.000 0.267 207 E C -0.720 175.772 176.600 -0.180 0.000 1.032 207 E CA -0.311 55.892 56.400 -0.327 0.000 0.889 207 E CB 1.351 30.833 29.700 -0.363 0.000 0.984 207 E HN 0.245 nan 8.360 nan 0.000 0.425 208 V N 4.505 124.310 119.914 -0.182 0.000 2.531 208 V HA 0.268 4.388 4.120 -0.000 0.000 0.301 208 V C -0.059 176.120 176.094 0.142 0.000 1.034 208 V CA -0.715 61.523 62.300 -0.102 0.000 0.865 208 V CB 1.395 32.973 31.823 -0.409 0.000 0.995 208 V HN 0.568 nan 8.190 nan 0.000 0.424 209 I N 5.123 125.802 120.570 0.181 0.000 2.533 209 I HA 0.162 4.332 4.170 -0.000 0.000 0.284 209 I C 0.579 176.890 176.117 0.323 0.000 1.109 209 I CA -0.237 61.195 61.300 0.219 0.000 1.412 209 I CB 1.273 39.349 38.000 0.126 0.000 1.396 209 I HN 0.583 nan 8.210 nan 0.000 0.543 210 V N 4.590 124.670 119.914 0.278 0.000 2.843 210 V HA 0.103 4.223 4.120 -0.000 0.000 0.305 210 V C 0.879 176.969 176.094 -0.006 0.000 1.065 210 V CA -0.736 61.612 62.300 0.080 0.000 1.116 210 V CB 0.495 32.268 31.823 -0.083 0.000 0.968 210 V HN 0.997 nan 8.190 nan 0.000 0.487 211 N N 1.759 120.421 118.700 -0.063 0.000 2.696 211 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 211 N C 0.913 176.313 175.510 -0.183 0.000 1.090 211 N CA 1.378 54.388 53.050 -0.067 0.000 0.716 211 N CB -1.751 36.697 38.487 -0.065 0.000 1.020 211 N HN 1.273 nan 8.380 nan 0.000 0.548 212 S N -0.874 114.795 115.700 -0.052 0.000 2.660 212 S HA 0.015 4.485 4.470 -0.000 0.000 0.227 212 S C 1.344 175.930 174.600 -0.023 0.000 0.948 212 S CA -0.093 58.062 58.200 -0.075 0.000 0.948 212 S CB 0.279 63.496 63.200 0.028 0.000 0.779 212 S HN 0.456 nan 8.310 nan 0.000 0.487 213 E N 1.109 121.325 120.200 0.027 0.000 2.482 213 E HA -0.013 4.337 4.350 -0.000 0.000 0.196 213 E C 0.251 176.964 176.600 0.188 0.000 1.047 213 E CA 0.132 56.615 56.400 0.138 0.000 0.869 213 E CB -0.452 29.361 29.700 0.187 0.000 0.836 213 E HN 0.855 nan 8.360 nan 0.000 0.520 214 Y N 0.000 120.323 120.300 0.038 0.000 2.660 214 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 214 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 214 Y CB 0.000 38.444 38.460 -0.026 0.000 1.050 214 Y HN 0.000 nan 8.280 nan 0.000 0.758