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 1tyh_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKFSEECRSA AAEWWEGSFV HPFVQGIGDG TLPIDRFKYY VLQDSYYLTH DATA SEQUENCE FAKVQSFGAA YAKDLYTTGR XASHAQGTYE AEXALHREFA ELLEISEEER DATA SEQUENCE KAFKPSPTAY SYTSHXYRSV LSGNFAEILA ALLPCYWLYY EVGEKLLHCD DATA SEQUENCE PGHPIYQKWI GTYGGDWFRQ QVEEQINRFD ELAENSTEEV RAKXKENFVI DATA SEQUENCE SSYYEYQFWG XAYRKEGWSD S 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.920 176.870 0.083 0.000 1.165 1 L CA 0.000 54.877 54.840 0.061 0.000 0.813 1 L CB 0.000 42.091 42.059 0.054 0.000 0.961 2 K N 2.406 122.868 120.400 0.102 0.000 2.267 2 K HA 0.798 5.117 4.320 -0.001 0.000 0.246 2 K C 0.666 177.389 176.600 0.205 0.000 0.954 2 K CA -0.725 55.651 56.287 0.147 0.000 0.824 2 K CB 2.271 34.851 32.500 0.132 0.000 1.167 2 K HN 0.502 nan 8.250 nan 0.000 0.431 3 F N 2.180 122.179 119.950 0.082 0.000 2.161 3 F HA -0.261 4.265 4.527 -0.001 0.000 0.300 3 F C 2.236 178.131 175.800 0.158 0.000 1.089 3 F CA 2.116 60.178 58.000 0.104 0.000 1.282 3 F CB -0.236 38.814 39.000 0.084 0.000 1.010 3 F HN 0.752 nan 8.300 nan 0.000 0.485 4 S N -0.160 115.708 115.700 0.279 0.000 2.359 4 S HA -0.246 4.223 4.470 -0.001 0.000 0.223 4 S C 1.894 176.512 174.600 0.031 0.000 1.039 4 S CA 1.481 59.747 58.200 0.111 0.000 1.042 4 S CB -0.857 62.426 63.200 0.139 0.000 0.915 4 S HN 0.505 nan 8.310 nan 0.000 0.439 5 E N 1.420 121.687 120.200 0.112 0.000 2.077 5 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 5 E C 2.195 178.694 176.600 -0.168 0.000 0.989 5 E CA 1.328 57.746 56.400 0.031 0.000 0.800 5 E CB -0.438 29.304 29.700 0.070 0.000 0.746 5 E HN 0.843 nan 8.360 nan 0.000 0.452 6 E N 0.550 120.639 120.200 -0.185 0.000 2.058 6 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 6 E C 2.151 178.517 176.600 -0.389 0.000 0.997 6 E CA 1.566 57.816 56.400 -0.251 0.000 0.801 6 E CB -0.031 29.519 29.700 -0.250 0.000 0.746 6 E HN 0.197 nan 8.360 nan 0.000 0.450 7 C N 0.534 119.468 119.300 -0.610 0.000 2.425 7 C HA -0.040 4.420 4.460 -0.001 0.000 0.277 7 C C 2.753 177.403 174.990 -0.567 0.000 1.280 7 C CA 0.771 59.365 59.018 -0.707 0.000 1.744 7 C CB -1.125 25.882 27.740 -1.221 0.000 1.989 7 C HN 0.473 nan 8.230 nan 0.000 0.491 8 R N 0.950 121.056 120.500 -0.658 0.000 2.096 8 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 8 R C 2.205 178.162 176.300 -0.572 0.000 1.127 8 R CA 1.745 57.343 56.100 -0.836 0.000 0.968 8 R CB -0.245 29.410 30.300 -1.074 0.000 0.861 8 R HN 0.448 nan 8.270 nan 0.000 0.440 9 S N 0.182 115.665 115.700 -0.361 0.000 2.383 9 S HA -0.093 4.377 4.470 -0.001 0.000 0.227 9 S C 1.868 176.370 174.600 -0.163 0.000 1.026 9 S CA 1.106 59.169 58.200 -0.228 0.000 0.981 9 S CB -0.062 63.043 63.200 -0.159 0.000 0.818 9 S HN 0.553 nan 8.310 nan 0.000 0.472 10 A N 0.838 123.578 122.820 -0.132 0.000 2.015 10 A HA 0.276 4.596 4.320 -0.001 0.000 0.219 10 A C 1.976 179.617 177.584 0.095 0.000 1.163 10 A CA 1.387 53.411 52.037 -0.023 0.000 0.646 10 A CB -0.484 18.514 19.000 -0.004 0.000 0.806 10 A HN 0.487 nan 8.150 nan 0.000 0.448 11 A N -0.969 121.902 122.820 0.085 0.000 2.308 11 A HA 0.575 4.894 4.320 -0.001 0.000 0.217 11 A C 2.035 179.696 177.584 0.128 0.000 1.216 11 A CA 1.054 53.294 52.037 0.339 0.000 0.864 11 A CB -0.639 18.591 19.000 0.384 0.000 0.902 11 A HN 0.888 nan 8.150 nan 0.000 0.499 12 A N 0.711 123.464 122.820 -0.111 0.000 1.909 12 A HA -0.333 3.987 4.320 -0.001 0.000 0.221 12 A C 1.932 179.399 177.584 -0.195 0.000 1.223 12 A CA 2.148 54.104 52.037 -0.135 0.000 0.658 12 A CB -0.741 18.167 19.000 -0.155 0.000 0.831 12 A HN 0.622 nan 8.150 nan 0.000 0.462 13 E N -1.319 118.580 120.200 -0.501 0.000 2.086 13 E HA -0.238 4.112 4.350 -0.001 0.000 0.200 13 E C 1.814 177.949 176.600 -0.775 0.000 1.012 13 E CA 1.752 57.672 56.400 -0.800 0.000 0.812 13 E CB -0.195 28.671 29.700 -1.390 0.000 0.743 13 E HN 0.892 nan 8.360 nan 0.000 0.453 14 W N -1.346 119.908 121.300 -0.076 0.000 2.658 14 W HA -0.056 4.604 4.660 -0.000 0.000 0.263 14 W C 1.580 178.139 176.519 0.066 0.000 1.274 14 W CA -0.308 56.988 57.345 -0.081 0.000 1.343 14 W CB -0.829 28.649 29.460 0.031 0.000 1.106 14 W HN 0.260 nan 8.180 nan 0.000 0.615 15 W N 1.301 122.562 121.300 -0.065 0.000 2.452 15 W HA -0.059 4.600 4.660 -0.001 0.000 0.313 15 W C 2.361 178.485 176.519 -0.659 0.000 1.176 15 W CA 1.206 58.394 57.345 -0.262 0.000 1.350 15 W CB -0.941 28.414 29.460 -0.175 0.000 1.148 15 W HN -0.113 nan 8.180 nan 0.000 0.498 16 E N -0.709 119.407 120.200 -0.140 0.000 2.110 16 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 16 E C 2.392 178.922 176.600 -0.116 0.000 0.988 16 E CA 1.255 57.601 56.400 -0.090 0.000 0.804 16 E CB -0.777 28.963 29.700 0.067 0.000 0.745 16 E HN 0.294 nan 8.360 nan 0.000 0.458 17 G N 0.583 109.316 108.800 -0.112 0.000 2.462 17 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.220 17 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.220 17 G C 1.639 176.697 174.900 0.264 0.000 1.121 17 G CA 0.831 45.944 45.100 0.021 0.000 0.758 17 G HN 0.156 nan 8.290 nan 0.000 0.559 18 S N 0.540 116.291 115.700 0.086 0.000 2.406 18 S HA 0.020 4.490 4.470 -0.001 0.000 0.228 18 S C 1.748 176.241 174.600 -0.177 0.000 1.020 18 S CA 0.485 58.662 58.200 -0.038 0.000 0.965 18 S CB -0.273 62.909 63.200 -0.031 0.000 0.798 18 S HN 0.328 nan 8.310 nan 0.000 0.488 19 F N 1.242 121.191 119.950 -0.002 0.000 2.641 19 F HA 0.069 4.595 4.527 -0.001 0.000 0.298 19 F C 1.758 177.516 175.800 -0.070 0.000 1.146 19 F CA -0.115 57.852 58.000 -0.056 0.000 1.464 19 F CB -0.636 38.361 39.000 -0.005 0.000 1.101 19 F HN 0.149 nan 8.300 nan 0.000 0.585 20 V N -4.447 115.526 119.914 0.098 0.000 3.330 20 V HA 0.241 4.361 4.120 -0.001 0.000 0.309 20 V C 0.569 176.636 176.094 -0.045 0.000 1.481 20 V CA -0.428 61.884 62.300 0.021 0.000 1.068 20 V CB -0.899 30.942 31.823 0.030 0.000 0.935 20 V HN 0.184 nan 8.190 nan 0.000 0.453 21 H N 2.638 121.619 119.070 -0.149 0.000 2.848 21 H HA 0.257 4.813 4.556 -0.001 0.000 0.341 21 H C -1.835 173.291 175.328 -0.337 0.000 1.060 21 H CA -0.968 54.944 56.048 -0.227 0.000 1.444 21 H CB 2.126 31.692 29.762 -0.327 0.000 1.446 21 H HN 0.085 nan 8.280 nan 0.000 0.583 22 P HA -0.222 nan 4.420 nan 0.000 0.216 22 P C 1.468 178.522 177.300 -0.410 0.000 1.157 22 P CA 1.331 64.079 63.100 -0.586 0.000 0.880 22 P CB -0.168 30.873 31.700 -1.099 0.000 0.791 23 F N 0.106 119.894 119.950 -0.270 0.000 2.095 23 F HA -0.225 4.302 4.527 -0.001 0.000 0.298 23 F C 2.003 177.554 175.800 -0.414 0.000 1.104 23 F CA 1.467 59.350 58.000 -0.194 0.000 1.232 23 F CB -0.875 38.060 39.000 -0.109 0.000 0.987 23 F HN -0.289 nan 8.300 nan 0.000 0.475 24 V N 0.438 120.065 119.914 -0.478 0.000 2.261 24 V HA -0.351 3.769 4.120 -0.001 0.000 0.246 24 V C 2.363 178.150 176.094 -0.512 0.000 1.047 24 V CA 2.323 64.217 62.300 -0.676 0.000 1.015 24 V CB -1.004 30.397 31.823 -0.703 0.000 0.642 24 V HN 0.383 nan 8.190 nan 0.000 0.446 25 Q N 0.104 119.687 119.800 -0.361 0.000 2.077 25 Q HA -0.222 4.118 4.340 -0.001 0.000 0.206 25 Q C 2.378 178.186 176.000 -0.320 0.000 0.989 25 Q CA 1.912 57.550 55.803 -0.275 0.000 0.853 25 Q CB -0.698 27.914 28.738 -0.210 0.000 0.907 25 Q HN 0.743 nan 8.270 nan 0.000 0.418 26 G N 0.777 109.347 108.800 -0.383 0.000 2.450 26 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.220 26 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.220 26 G C 1.375 175.928 174.900 -0.577 0.000 1.130 26 G CA 0.690 45.555 45.100 -0.392 0.000 0.760 26 G HN 0.246 nan 8.290 nan 0.000 0.557 27 I N 0.909 120.998 120.570 -0.801 0.000 2.233 27 I HA -0.028 4.142 4.170 -0.001 0.000 0.243 27 I C 3.112 178.953 176.117 -0.460 0.000 1.093 27 I CA 0.858 61.576 61.300 -0.970 0.000 1.380 27 I CB -0.569 36.835 38.000 -0.993 0.000 1.067 27 I HN 0.241 nan 8.210 nan 0.000 0.413 28 G N 1.748 110.342 108.800 -0.343 0.000 2.491 28 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.218 28 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.218 28 G C 1.079 175.878 174.900 -0.168 0.000 1.180 28 G CA 1.548 46.520 45.100 -0.212 0.000 0.774 28 G HN 0.585 nan 8.290 nan 0.000 0.562 29 D N -1.402 118.903 120.400 -0.158 0.000 2.339 29 D HA 0.283 4.922 4.640 -0.001 0.000 0.217 29 D C 1.727 178.004 176.300 -0.039 0.000 1.050 29 D CA 0.822 54.763 54.000 -0.099 0.000 0.856 29 D CB -0.352 40.395 40.800 -0.088 0.000 0.922 29 D HN 0.585 nan 8.370 nan 0.000 0.518 30 G N 0.166 108.953 108.800 -0.022 0.000 2.162 30 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.260 30 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.260 30 G C 1.068 176.088 174.900 0.200 0.000 0.976 30 G CA 0.936 46.163 45.100 0.212 0.000 0.655 30 G HN 0.671 nan 8.290 nan 0.000 0.533 31 T N -1.872 112.702 114.554 0.033 0.000 3.144 31 T HA 0.514 4.864 4.350 -0.001 0.000 0.249 31 T C 1.017 175.718 174.700 0.003 0.000 1.089 31 T CA 0.438 62.558 62.100 0.033 0.000 0.989 31 T CB 0.483 69.351 68.868 -0.000 0.000 0.992 31 T HN 0.887 nan 8.240 nan 0.000 0.540 32 L N 2.887 124.077 121.223 -0.056 0.000 2.410 32 L HA 0.407 4.747 4.340 -0.001 0.000 0.273 32 L C -2.586 174.297 176.870 0.021 0.000 1.144 32 L CA -1.860 52.924 54.840 -0.094 0.000 0.863 32 L CB 0.290 42.101 42.059 -0.413 0.000 1.140 32 L HN -0.098 nan 8.230 nan 0.000 0.463 33 P HA -0.003 nan 4.420 nan 0.000 0.264 33 P C 0.660 178.007 177.300 0.078 0.000 1.193 33 P CA 0.028 63.138 63.100 0.017 0.000 0.763 33 P CB 0.582 32.274 31.700 -0.013 0.000 0.810 34 I N 3.910 124.497 120.570 0.027 0.000 2.530 34 I HA -0.235 3.934 4.170 -0.001 0.000 0.257 34 I C 1.612 177.832 176.117 0.172 0.000 1.179 34 I CA 1.628 62.969 61.300 0.069 0.000 1.440 34 I CB -0.489 37.465 38.000 -0.076 0.000 1.087 34 I HN 0.404 nan 8.210 nan 0.000 0.440 35 D N -0.225 120.246 120.400 0.118 0.000 2.269 35 D HA -0.197 4.442 4.640 -0.001 0.000 0.208 35 D C 1.984 178.396 176.300 0.186 0.000 0.963 35 D CA 0.819 54.897 54.000 0.131 0.000 0.864 35 D CB -0.353 40.487 40.800 0.067 0.000 0.936 35 D HN 0.392 nan 8.370 nan 0.000 0.505 36 R N -0.991 119.633 120.500 0.206 0.000 2.161 36 R HA 0.078 4.418 4.340 -0.001 0.000 0.213 36 R C 1.912 178.510 176.300 0.497 0.000 1.055 36 R CA 0.332 56.590 56.100 0.264 0.000 0.996 36 R CB -0.301 30.113 30.300 0.190 0.000 0.901 36 R HN 0.126 nan 8.270 nan 0.000 0.456 37 F N 2.099 122.256 119.950 0.346 0.000 2.367 37 F HA -0.029 4.498 4.527 -0.001 0.000 0.298 37 F C 2.293 178.350 175.800 0.428 0.000 1.094 37 F CA 1.051 59.318 58.000 0.446 0.000 1.409 37 F CB 0.169 39.403 39.000 0.390 0.000 1.064 37 F HN -0.248 nan 8.300 nan 0.000 0.528 38 K N -0.038 120.598 120.400 0.394 0.000 2.025 38 K HA -0.250 4.069 4.320 -0.001 0.000 0.207 38 K C 2.168 178.860 176.600 0.153 0.000 1.049 38 K CA 1.774 58.206 56.287 0.242 0.000 0.933 38 K CB -1.169 31.455 32.500 0.206 0.000 0.714 38 K HN 0.403 nan 8.250 nan 0.000 0.438 39 Y N 0.669 121.018 120.300 0.081 0.000 2.081 39 Y HA -0.361 4.189 4.550 -0.001 0.000 0.280 39 Y C 2.381 178.260 175.900 -0.035 0.000 1.163 39 Y CA 2.481 60.598 58.100 0.027 0.000 1.135 39 Y CB -0.866 37.617 38.460 0.037 0.000 0.970 39 Y HN 0.231 nan 8.280 nan 0.000 0.498 40 Y N 0.224 120.530 120.300 0.010 0.000 2.114 40 Y HA -0.303 4.247 4.550 -0.001 0.000 0.282 40 Y C 2.279 178.023 175.900 -0.261 0.000 1.165 40 Y CA 2.277 60.252 58.100 -0.208 0.000 1.148 40 Y CB -0.892 37.458 38.460 -0.184 0.000 0.972 40 Y HN 0.033 nan 8.280 nan 0.000 0.504 41 V N 0.540 120.257 119.914 -0.328 0.000 2.407 41 V HA -0.326 3.794 4.120 -0.001 0.000 0.248 41 V C 2.473 178.348 176.094 -0.365 0.000 1.055 41 V CA 2.009 64.089 62.300 -0.367 0.000 1.049 41 V CB -0.805 30.921 31.823 -0.161 0.000 0.662 41 V HN 0.457 nan 8.190 nan 0.000 0.455 42 L N -0.649 120.336 121.223 -0.396 0.000 1.976 42 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 42 L C 2.806 179.328 176.870 -0.580 0.000 1.071 42 L CA 1.496 55.961 54.840 -0.625 0.000 0.746 42 L CB -0.828 40.786 42.059 -0.741 0.000 0.890 42 L HN 0.258 nan 8.230 nan 0.000 0.432 43 Q N -0.224 119.319 119.800 -0.429 0.000 2.135 43 Q HA -0.269 4.070 4.340 -0.001 0.000 0.204 43 Q C 1.830 177.898 176.000 0.114 0.000 0.981 43 Q CA 1.889 57.635 55.803 -0.095 0.000 0.856 43 Q CB -0.509 28.008 28.738 -0.368 0.000 0.902 43 Q HN 0.486 nan 8.270 nan 0.000 0.425 44 D N -0.138 120.175 120.400 -0.145 0.000 2.144 44 D HA -0.089 4.550 4.640 -0.001 0.000 0.200 44 D C 1.988 178.266 176.300 -0.036 0.000 0.978 44 D CA 1.176 55.111 54.000 -0.107 0.000 0.833 44 D CB 0.017 40.520 40.800 -0.494 0.000 0.961 44 D HN 0.062 nan 8.370 nan 0.000 0.470 45 S N -1.486 114.153 115.700 -0.102 0.000 2.356 45 S HA -0.233 4.237 4.470 -0.001 0.000 0.223 45 S C 1.922 176.542 174.600 0.034 0.000 1.032 45 S CA 1.141 59.298 58.200 -0.072 0.000 1.005 45 S CB -0.646 62.476 63.200 -0.130 0.000 0.867 45 S HN 0.477 nan 8.310 nan 0.000 0.449 46 Y N 0.812 121.126 120.300 0.023 0.000 2.081 46 Y HA -0.260 4.290 4.550 -0.001 0.000 0.280 46 Y C 2.126 178.123 175.900 0.162 0.000 1.163 46 Y CA 2.308 60.511 58.100 0.173 0.000 1.135 46 Y CB -1.082 37.629 38.460 0.419 0.000 0.970 46 Y HN 0.449 nan 8.280 nan 0.000 0.498 47 Y N 0.557 120.936 120.300 0.132 0.000 2.081 47 Y HA -0.335 4.215 4.550 -0.000 0.000 0.280 47 Y C 2.189 177.972 175.900 -0.195 0.000 1.163 47 Y CA 2.349 60.393 58.100 -0.094 0.000 1.135 47 Y CB -0.786 37.515 38.460 -0.265 0.000 0.970 47 Y HN 0.208 nan 8.280 nan 0.000 0.498 48 L N -0.847 120.305 121.223 -0.119 0.000 2.127 48 L HA -0.281 4.058 4.340 -0.001 0.000 0.211 48 L C 2.345 179.109 176.870 -0.177 0.000 1.089 48 L CA 1.800 56.534 54.840 -0.176 0.000 0.757 48 L CB -0.981 41.019 42.059 -0.099 0.000 0.899 48 L HN 0.263 nan 8.230 nan 0.000 0.434 49 T N -1.984 112.423 114.554 -0.244 0.000 2.746 49 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 49 T C 1.827 176.305 174.700 -0.371 0.000 1.039 49 T CA 1.236 63.155 62.100 -0.302 0.000 1.142 49 T CB -0.249 68.363 68.868 -0.427 0.000 0.866 49 T HN 0.374 nan 8.240 nan 0.000 0.444 50 H N -0.463 118.427 119.070 -0.300 0.000 2.363 50 H HA 0.082 4.638 4.556 -0.001 0.000 0.301 50 H C 2.092 177.185 175.328 -0.393 0.000 1.074 50 H CA 0.796 56.655 56.048 -0.315 0.000 1.354 50 H CB -0.692 28.814 29.762 -0.427 0.000 1.397 50 H HN 0.314 nan 8.280 nan 0.000 0.516 51 F N 1.726 121.328 119.950 -0.581 0.000 2.120 51 F HA -0.251 4.276 4.527 -0.001 0.000 0.300 51 F C 2.581 178.205 175.800 -0.293 0.000 1.095 51 F CA 1.343 58.993 58.000 -0.583 0.000 1.249 51 F CB -0.244 38.338 39.000 -0.697 0.000 0.995 51 F HN 0.127 nan 8.300 nan 0.000 0.480 52 A N -0.270 122.511 122.820 -0.064 0.000 1.898 52 A HA -0.188 4.132 4.320 -0.001 0.000 0.216 52 A C 2.246 179.773 177.584 -0.095 0.000 1.181 52 A CA 1.728 53.739 52.037 -0.043 0.000 0.620 52 A CB -0.602 18.400 19.000 0.003 0.000 0.819 52 A HN 0.422 nan 8.150 nan 0.000 0.442 53 K N -0.425 119.920 120.400 -0.091 0.000 2.026 53 K HA -0.082 4.238 4.320 -0.001 0.000 0.208 53 K C 1.854 178.441 176.600 -0.022 0.000 1.048 53 K CA 1.516 57.772 56.287 -0.051 0.000 0.929 53 K CB -0.357 32.224 32.500 0.135 0.000 0.713 53 K HN 0.304 nan 8.250 nan 0.000 0.439 54 V N 1.525 121.401 119.914 -0.063 0.000 2.407 54 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 54 V C 2.242 178.311 176.094 -0.042 0.000 1.055 54 V CA 1.633 63.928 62.300 -0.009 0.000 1.049 54 V CB -0.510 31.110 31.823 -0.338 0.000 0.662 54 V HN 0.344 nan 8.190 nan 0.000 0.455 55 Q N -0.060 119.625 119.800 -0.192 0.000 2.096 55 Q HA -0.194 4.145 4.340 -0.001 0.000 0.204 55 Q C 2.525 178.522 176.000 -0.005 0.000 0.982 55 Q CA 2.049 57.786 55.803 -0.111 0.000 0.850 55 Q CB -0.208 28.468 28.738 -0.104 0.000 0.901 55 Q HN 0.647 nan 8.270 nan 0.000 0.422 56 S N 0.106 115.771 115.700 -0.057 0.000 2.368 56 S HA -0.113 4.356 4.470 -0.001 0.000 0.225 56 S C 1.532 176.087 174.600 -0.075 0.000 1.030 56 S CA 0.953 59.092 58.200 -0.102 0.000 0.999 56 S CB -0.335 62.739 63.200 -0.210 0.000 0.844 56 S HN 0.314 nan 8.310 nan 0.000 0.459 57 F N 1.971 121.929 119.950 0.015 0.000 2.126 57 F HA -0.102 4.425 4.527 -0.001 0.000 0.299 57 F C 2.704 178.589 175.800 0.142 0.000 1.096 57 F CA 0.860 58.897 58.000 0.060 0.000 1.255 57 F CB -0.802 38.272 39.000 0.123 0.000 0.997 57 F HN 0.324 nan 8.300 nan 0.000 0.479 58 G N -0.354 108.649 108.800 0.337 0.000 2.446 58 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.217 58 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.217 58 G C 1.837 176.987 174.900 0.417 0.000 1.168 58 G CA 0.909 46.269 45.100 0.432 0.000 0.771 58 G HN 0.463 nan 8.290 nan 0.000 0.551 59 A N 1.285 124.213 122.820 0.180 0.000 1.883 59 A HA 0.203 4.523 4.320 -0.001 0.000 0.217 59 A C 2.864 180.430 177.584 -0.030 0.000 1.186 59 A CA 2.480 54.526 52.037 0.016 0.000 0.624 59 A CB -0.970 18.009 19.000 -0.035 0.000 0.822 59 A HN 0.955 nan 8.150 nan 0.000 0.444 60 A N -1.830 120.968 122.820 -0.037 0.000 1.986 60 A HA -0.140 4.180 4.320 -0.001 0.000 0.220 60 A C 1.850 179.317 177.584 -0.194 0.000 1.171 60 A CA 1.735 53.677 52.037 -0.157 0.000 0.640 60 A CB -0.685 18.171 19.000 -0.240 0.000 0.811 60 A HN 0.613 nan 8.150 nan 0.000 0.451 61 Y N -0.608 119.760 120.300 0.113 0.000 2.468 61 Y HA 0.513 5.062 4.550 -0.001 0.000 0.268 61 Y C 1.405 177.311 175.900 0.010 0.000 1.177 61 Y CA -0.572 57.592 58.100 0.105 0.000 1.265 61 Y CB -0.497 38.073 38.460 0.184 0.000 1.103 61 Y HN 0.322 nan 8.280 nan 0.000 0.522 62 A N 0.243 123.019 122.820 -0.073 0.000 2.462 62 A HA 0.156 4.476 4.320 -0.001 0.000 0.243 62 A C 1.337 178.792 177.584 -0.216 0.000 1.076 62 A CA -0.299 51.462 52.037 -0.461 0.000 0.773 62 A CB 0.558 19.190 19.000 -0.613 0.000 1.010 62 A HN 0.223 nan 8.150 nan 0.000 0.493 63 K N 0.901 121.172 120.400 -0.214 0.000 2.007 63 K HA -0.042 4.278 4.320 -0.001 0.000 0.206 63 K C 0.640 177.184 176.600 -0.094 0.000 1.047 63 K CA 1.841 58.068 56.287 -0.099 0.000 0.937 63 K CB -0.049 32.409 32.500 -0.070 0.000 0.718 63 K HN 0.938 nan 8.250 nan 0.000 0.438 64 D N 0.008 120.336 120.400 -0.121 0.000 2.193 64 D HA -0.009 4.631 4.640 -0.001 0.000 0.249 64 D C 1.002 177.259 176.300 -0.071 0.000 1.034 64 D CA -0.396 53.564 54.000 -0.067 0.000 0.902 64 D CB 1.510 42.297 40.800 -0.022 0.000 1.182 64 D HN -0.137 nan 8.370 nan 0.000 0.436 65 L N 2.536 123.744 121.223 -0.025 0.000 2.079 65 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 65 L C 2.135 179.019 176.870 0.023 0.000 1.081 65 L CA 1.458 56.287 54.840 -0.017 0.000 0.752 65 L CB -1.022 41.036 42.059 -0.003 0.000 0.896 65 L HN 0.695 nan 8.230 nan 0.000 0.433 66 Y N -0.300 119.945 120.300 -0.093 0.000 2.053 66 Y HA -0.370 4.180 4.550 -0.001 0.000 0.277 66 Y C 2.346 178.176 175.900 -0.118 0.000 1.159 66 Y CA 2.174 60.220 58.100 -0.090 0.000 1.125 66 Y CB -0.303 38.111 38.460 -0.077 0.000 0.969 66 Y HN 0.228 nan 8.280 nan 0.000 0.492 67 T N -0.254 114.080 114.554 -0.366 0.000 2.684 67 T HA -0.222 4.128 4.350 -0.001 0.000 0.267 67 T C 1.617 176.101 174.700 -0.359 0.000 1.036 67 T CA 2.154 63.945 62.100 -0.515 0.000 1.148 67 T CB -0.833 67.722 68.868 -0.521 0.000 0.863 67 T HN 0.465 nan 8.240 nan 0.000 0.436 68 T N 1.270 115.666 114.554 -0.263 0.000 2.685 68 T HA -0.136 4.213 4.350 -0.001 0.000 0.268 68 T C 2.209 176.826 174.700 -0.138 0.000 1.034 68 T CA 1.468 63.461 62.100 -0.179 0.000 1.149 68 T CB -0.940 67.852 68.868 -0.127 0.000 0.860 68 T HN 0.564 nan 8.240 nan 0.000 0.449 69 G N 1.907 110.639 108.800 -0.114 0.000 2.404 69 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.215 69 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.215 69 G C 1.084 175.909 174.900 -0.124 0.000 1.174 69 G CA 0.057 45.118 45.100 -0.065 0.000 0.780 69 G HN 0.264 nan 8.290 nan 0.000 0.537 73 S N 0.318 116.010 115.700 -0.012 0.000 2.378 73 S HA -0.296 4.174 4.470 -0.001 0.000 0.221 73 S C 1.722 176.444 174.600 0.203 0.000 1.037 73 S CA 2.303 60.547 58.200 0.072 0.000 1.069 73 S CB -0.830 62.389 63.200 0.033 0.000 1.006 73 S HN 0.709 nan 8.310 nan 0.000 0.423 74 H N 0.706 119.829 119.070 0.088 0.000 2.394 74 H HA -0.129 4.427 4.556 -0.001 0.000 0.297 74 H C 2.475 177.892 175.328 0.148 0.000 1.113 74 H CA 0.917 57.047 56.048 0.137 0.000 1.277 74 H CB -0.308 29.542 29.762 0.148 0.000 1.370 74 H HN 0.569 nan 8.280 nan 0.000 0.506 75 A N 0.956 123.907 122.820 0.219 0.000 1.877 75 A HA -0.257 4.063 4.320 -0.001 0.000 0.216 75 A C 2.261 179.939 177.584 0.157 0.000 1.186 75 A CA 1.818 53.938 52.037 0.138 0.000 0.620 75 A CB -0.637 18.394 19.000 0.050 0.000 0.822 75 A HN 0.478 nan 8.150 nan 0.000 0.443 76 Q N -0.721 119.170 119.800 0.152 0.000 2.167 76 Q HA -0.077 4.263 4.340 -0.001 0.000 0.202 76 Q C 2.016 178.181 176.000 0.274 0.000 0.970 76 Q CA 1.266 57.180 55.803 0.185 0.000 0.855 76 Q CB -0.477 28.339 28.738 0.129 0.000 0.911 76 Q HN 0.608 nan 8.270 nan 0.000 0.438 77 G N -0.174 108.783 108.800 0.262 0.000 2.440 77 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.218 77 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.218 77 G C 1.344 176.403 174.900 0.264 0.000 1.154 77 G CA 1.342 46.614 45.100 0.286 0.000 0.767 77 G HN 0.363 nan 8.290 nan 0.000 0.552 78 T N -0.124 114.577 114.554 0.245 0.000 2.788 78 T HA -0.176 4.174 4.350 -0.001 0.000 0.268 78 T C 1.933 176.716 174.700 0.140 0.000 1.044 78 T CA 1.351 63.566 62.100 0.192 0.000 1.139 78 T CB -0.309 68.676 68.868 0.196 0.000 0.867 78 T HN 0.441 nan 8.240 nan 0.000 0.454 79 Y N 2.171 122.513 120.300 0.070 0.000 2.145 79 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 79 Y C 2.185 178.108 175.900 0.037 0.000 1.145 79 Y CA 1.475 59.596 58.100 0.036 0.000 1.148 79 Y CB -0.416 38.061 38.460 0.029 0.000 0.981 79 Y HN 0.274 nan 8.280 nan 0.000 0.507 80 E N 0.357 120.433 120.200 -0.207 0.000 2.118 80 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 80 E C 2.342 178.795 176.600 -0.245 0.000 0.992 80 E CA 0.999 57.223 56.400 -0.293 0.000 0.804 80 E CB -0.330 29.365 29.700 -0.008 0.000 0.741 80 E HN 0.618 nan 8.360 nan 0.000 0.458 81 A N 1.485 124.236 122.820 -0.115 0.000 1.825 81 A HA -0.167 4.152 4.320 -0.001 0.000 0.214 81 A C 1.335 178.836 177.584 -0.138 0.000 1.206 81 A CA 0.845 52.827 52.037 -0.091 0.000 0.609 81 A CB -0.581 18.423 19.000 0.007 0.000 0.851 81 A HN 0.203 nan 8.150 nan 0.000 0.445 85 L N 0.049 121.300 121.223 0.046 0.000 2.127 85 L HA 0.120 4.460 4.340 -0.001 0.000 0.211 85 L C 2.551 179.484 176.870 0.105 0.000 1.089 85 L CA 3.504 58.358 54.840 0.023 0.000 0.757 85 L CB -2.739 39.110 42.059 -0.349 0.000 0.899 85 L HN 1.454 nan 8.230 nan 0.000 0.434 86 H N -1.572 117.515 119.070 0.027 0.000 2.543 86 H HA 0.593 5.149 4.556 -0.001 0.000 0.269 86 H C 2.277 177.651 175.328 0.077 0.000 1.005 86 H CA 2.001 58.072 56.048 0.038 0.000 1.146 86 H CB -0.432 29.319 29.762 -0.018 0.000 1.353 86 H HN 0.914 nan 8.280 nan 0.000 0.595 87 R N 0.263 120.831 120.500 0.113 0.000 2.055 87 R HA 0.233 4.573 4.340 -0.001 0.000 0.190 87 R C 2.022 178.390 176.300 0.114 0.000 1.443 87 R CA 0.964 57.116 56.100 0.086 0.000 1.188 87 R CB -0.880 29.450 30.300 0.049 0.000 1.068 87 R HN 0.590 nan 8.270 nan 0.000 0.475 88 E N -0.276 120.008 120.200 0.140 0.000 2.051 88 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 88 E C 1.742 178.376 176.600 0.056 0.000 0.991 88 E CA 1.775 58.212 56.400 0.062 0.000 0.799 88 E CB -0.224 29.478 29.700 0.003 0.000 0.748 88 E HN 0.520 nan 8.360 nan 0.000 0.449 89 F N 0.906 120.905 119.950 0.083 0.000 2.186 89 F HA -0.028 4.499 4.527 -0.001 0.000 0.299 89 F C 2.437 178.292 175.800 0.092 0.000 1.090 89 F CA 0.961 59.039 58.000 0.130 0.000 1.307 89 F CB -0.811 38.307 39.000 0.197 0.000 1.019 89 F HN 0.139 nan 8.300 nan 0.000 0.489 90 A N 0.590 123.560 122.820 0.251 0.000 1.873 90 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 90 A C 2.242 179.883 177.584 0.095 0.000 1.193 90 A CA 2.638 54.760 52.037 0.142 0.000 0.629 90 A CB -1.468 17.590 19.000 0.097 0.000 0.826 90 A HN 0.377 nan 8.150 nan 0.000 0.447 91 E N -0.359 119.882 120.200 0.069 0.000 2.118 91 E HA -0.090 4.260 4.350 -0.001 0.000 0.195 91 E C 1.761 178.374 176.600 0.022 0.000 0.992 91 E CA 1.533 57.953 56.400 0.034 0.000 0.804 91 E CB -0.833 28.876 29.700 0.015 0.000 0.741 91 E HN 0.639 nan 8.360 nan 0.000 0.458 92 L N -1.167 120.068 121.223 0.020 0.000 2.611 92 L HA 0.248 4.588 4.340 -0.001 0.000 0.229 92 L C 1.565 178.454 176.870 0.032 0.000 1.137 92 L CA 0.056 54.892 54.840 -0.007 0.000 0.901 92 L CB 0.616 42.630 42.059 -0.075 0.000 1.098 92 L HN 0.221 nan 8.230 nan 0.000 0.456 93 L N -1.257 120.016 121.223 0.083 0.000 3.076 93 L HA 0.313 4.653 4.340 -0.001 0.000 0.271 93 L C 1.292 178.213 176.870 0.085 0.000 1.152 93 L CA 1.356 56.264 54.840 0.113 0.000 0.996 93 L CB 0.074 42.258 42.059 0.209 0.000 1.453 93 L HN 0.246 nan 8.230 nan 0.000 0.571 94 E N -0.089 120.151 120.200 0.066 0.000 3.073 94 E HA -0.367 3.983 4.350 -0.001 0.000 0.365 94 E C 1.205 177.836 176.600 0.052 0.000 1.400 94 E CA 2.303 58.733 56.400 0.051 0.000 1.267 94 E CB -1.669 28.058 29.700 0.044 0.000 1.638 94 E HN 0.325 nan 8.360 nan 0.000 0.500 95 I N -2.248 118.352 120.570 0.051 0.000 4.806 95 I HA -0.252 3.918 4.170 -0.001 0.000 0.040 95 I C 0.742 176.880 176.117 0.036 0.000 0.633 95 I CA 2.603 63.927 61.300 0.041 0.000 0.565 95 I CB -1.729 36.287 38.000 0.026 0.000 0.553 95 I HN 2.721 nan 8.210 nan 0.000 0.152 96 S N 0.556 116.275 115.700 0.031 0.000 2.859 96 S HA 0.072 4.542 4.470 -0.001 0.000 0.857 96 S C 0.336 174.955 174.600 0.031 0.000 0.890 96 S CA 1.583 59.802 58.200 0.031 0.000 1.462 96 S CB -0.859 62.361 63.200 0.034 0.000 1.049 96 S HN 1.774 nan 8.310 nan 0.000 0.232 97 E N 2.565 122.783 120.200 0.030 0.000 2.097 97 E HA -0.082 4.267 4.350 -0.001 0.000 0.196 97 E C 2.318 178.944 176.600 0.043 0.000 1.000 97 E CA 3.165 59.585 56.400 0.034 0.000 0.804 97 E CB -2.050 27.669 29.700 0.031 0.000 0.740 97 E HN 2.073 nan 8.360 nan 0.000 0.454 98 E N 0.823 121.047 120.200 0.041 0.000 2.219 98 E HA -0.230 4.120 4.350 -0.001 0.000 0.198 98 E C 1.928 178.563 176.600 0.058 0.000 0.998 98 E CA 1.409 57.836 56.400 0.045 0.000 0.818 98 E CB -0.467 29.256 29.700 0.038 0.000 0.741 98 E HN 0.694 nan 8.360 nan 0.000 0.477 99 E N -1.328 118.907 120.200 0.058 0.000 2.318 99 E HA 0.002 4.351 4.350 -0.001 0.000 0.193 99 E C 2.575 179.229 176.600 0.089 0.000 0.998 99 E CA 0.913 57.357 56.400 0.072 0.000 0.859 99 E CB 0.269 30.002 29.700 0.056 0.000 0.812 99 E HN 0.589 nan 8.360 nan 0.000 0.492 100 R N 1.304 121.846 120.500 0.070 0.000 2.140 100 R HA 0.030 4.370 4.340 -0.001 0.000 0.213 100 R C 2.248 178.636 176.300 0.147 0.000 1.059 100 R CA 1.494 57.643 56.100 0.081 0.000 1.000 100 R CB -1.175 29.147 30.300 0.036 0.000 0.910 100 R HN 0.192 nan 8.270 nan 0.000 0.455 101 K N 0.180 120.645 120.400 0.108 0.000 2.062 101 K HA 0.397 4.717 4.320 -0.001 0.000 0.205 101 K C 2.247 178.911 176.600 0.105 0.000 1.051 101 K CA 1.294 57.640 56.287 0.098 0.000 0.941 101 K CB -0.710 31.829 32.500 0.065 0.000 0.719 101 K HN 0.753 nan 8.250 nan 0.000 0.440 102 A N 0.038 122.922 122.820 0.107 0.000 2.359 102 A HA 0.469 4.788 4.320 -0.001 0.000 0.240 102 A C 0.265 177.922 177.584 0.122 0.000 1.306 102 A CA -0.502 51.587 52.037 0.086 0.000 0.898 102 A CB -0.830 18.212 19.000 0.071 0.000 0.956 102 A HN 0.520 nan 8.150 nan 0.000 0.497 103 F N 1.199 121.160 119.950 0.017 0.000 2.412 103 F HA 0.512 5.038 4.527 -0.001 0.000 0.348 103 F C -0.069 175.733 175.800 0.003 0.000 1.102 103 F CA -0.550 57.454 58.000 0.007 0.000 1.196 103 F CB 0.738 39.739 39.000 0.003 0.000 1.144 103 F HN -0.121 nan 8.300 nan 0.000 0.541 104 K N 7.513 127.285 120.400 -1.046 0.000 2.427 104 K HA 0.375 4.695 4.320 -0.001 0.000 0.252 104 K C -2.841 173.074 176.600 -1.142 0.000 0.931 104 K CA -1.984 53.779 56.287 -0.874 0.000 0.793 104 K CB 2.120 34.430 32.500 -0.317 0.000 1.211 104 K HN 0.372 nan 8.250 nan 0.000 0.426 105 P HA 0.010 nan 4.420 nan 0.000 0.271 105 P C 0.024 177.242 177.300 -0.137 0.000 1.216 105 P CA -0.130 62.524 63.100 -0.743 0.000 0.776 105 P CB 0.692 31.629 31.700 -1.271 0.000 0.881 106 S N 3.533 119.164 115.700 -0.115 0.000 2.589 106 S HA 0.172 4.641 4.470 -0.001 0.000 0.265 106 S C -1.305 173.117 174.600 -0.296 0.000 1.342 106 S CA -0.880 57.230 58.200 -0.151 0.000 1.005 106 S CB -0.183 62.966 63.200 -0.084 0.000 0.909 106 S HN 0.388 nan 8.310 nan 0.000 0.555 107 P HA -0.025 nan 4.420 nan 0.000 0.223 107 P C 1.114 178.275 177.300 -0.231 0.000 1.151 107 P CA 1.073 63.567 63.100 -1.011 0.000 0.787 107 P CB -0.365 30.470 31.700 -1.442 0.000 0.788 108 T N 0.095 114.580 114.554 -0.116 0.000 2.851 108 T HA 0.053 4.402 4.350 -0.001 0.000 0.262 108 T C 2.091 176.936 174.700 0.242 0.000 1.043 108 T CA 1.341 63.494 62.100 0.088 0.000 1.140 108 T CB -0.647 68.256 68.868 0.058 0.000 0.872 108 T HN 0.056 nan 8.240 nan 0.000 0.446 109 A N 0.170 123.149 122.820 0.266 0.000 2.015 109 A HA -0.021 4.299 4.320 -0.001 0.000 0.219 109 A C 2.026 179.872 177.584 0.437 0.000 1.163 109 A CA 1.073 53.392 52.037 0.470 0.000 0.646 109 A CB -0.756 18.501 19.000 0.427 0.000 0.806 109 A HN 0.589 nan 8.150 nan 0.000 0.448 110 Y N 0.652 121.085 120.300 0.221 0.000 2.243 110 Y HA -0.080 4.470 4.550 -0.001 0.000 0.293 110 Y C 2.677 178.679 175.900 0.171 0.000 1.124 110 Y CA 1.625 59.878 58.100 0.256 0.000 1.159 110 Y CB -0.120 38.524 38.460 0.307 0.000 1.008 110 Y HN 0.293 nan 8.280 nan 0.000 0.527 111 S N -0.343 115.465 115.700 0.180 0.000 2.383 111 S HA -0.194 4.276 4.470 -0.001 0.000 0.227 111 S C 1.680 176.055 174.600 -0.374 0.000 1.026 111 S CA 1.215 59.417 58.200 0.004 0.000 0.981 111 S CB -0.740 62.556 63.200 0.160 0.000 0.818 111 S HN 0.571 nan 8.310 nan 0.000 0.472 112 Y N 3.114 123.073 120.300 -0.569 0.000 2.114 112 Y HA -0.198 4.352 4.550 -0.001 0.000 0.284 112 Y C 2.936 178.682 175.900 -0.257 0.000 1.143 112 Y CA 1.638 59.360 58.100 -0.630 0.000 1.135 112 Y CB -1.363 36.971 38.460 -0.210 0.000 0.980 112 Y HN 0.429 nan 8.280 nan 0.000 0.499 113 T N -3.186 111.370 114.554 0.004 0.000 2.821 113 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 113 T C 2.226 176.823 174.700 -0.172 0.000 1.046 113 T CA 1.499 63.481 62.100 -0.197 0.000 1.139 113 T CB -0.848 67.865 68.868 -0.258 0.000 0.871 113 T HN 0.214 nan 8.240 nan 0.000 0.454 114 S N 0.695 116.282 115.700 -0.189 0.000 2.383 114 S HA -0.052 4.417 4.470 -0.001 0.000 0.229 114 S C 1.085 175.688 174.600 0.004 0.000 1.030 114 S CA 0.948 59.079 58.200 -0.115 0.000 1.002 114 S CB -0.598 62.507 63.200 -0.159 0.000 0.829 114 S HN 0.870 nan 8.310 nan 0.000 0.467 118 R N 1.270 121.752 120.500 -0.030 0.000 2.091 118 R HA -0.158 4.181 4.340 -0.001 0.000 0.238 118 R C 2.071 178.305 176.300 -0.111 0.000 1.136 118 R CA 2.193 58.261 56.100 -0.053 0.000 0.959 118 R CB -0.160 30.136 30.300 -0.007 0.000 0.856 118 R HN 0.389 nan 8.270 nan 0.000 0.437 119 S N -0.503 115.088 115.700 -0.182 0.000 2.442 119 S HA -0.073 4.397 4.470 -0.001 0.000 0.236 119 S C 1.934 176.431 174.600 -0.171 0.000 1.007 119 S CA 1.235 59.333 58.200 -0.171 0.000 0.965 119 S CB -0.208 62.867 63.200 -0.208 0.000 0.773 119 S HN 0.178 nan 8.310 nan 0.000 0.504 120 V N 1.278 121.077 119.914 -0.192 0.000 2.515 120 V HA -0.035 4.084 4.120 -0.001 0.000 0.250 120 V C 2.419 178.358 176.094 -0.258 0.000 1.058 120 V CA 1.090 63.245 62.300 -0.241 0.000 1.064 120 V CB -0.827 30.740 31.823 -0.427 0.000 0.675 120 V HN 0.379 nan 8.190 nan 0.000 0.461 121 L N 1.241 122.346 121.223 -0.197 0.000 2.187 121 L HA -0.141 4.199 4.340 -0.001 0.000 0.213 121 L C 2.671 179.440 176.870 -0.168 0.000 1.100 121 L CA 2.274 57.022 54.840 -0.153 0.000 0.765 121 L CB -1.062 40.939 42.059 -0.097 0.000 0.904 121 L HN 0.594 nan 8.230 nan 0.000 0.437 122 S N -1.056 114.532 115.700 -0.187 0.000 2.515 122 S HA 0.026 4.495 4.470 -0.001 0.000 0.231 122 S C 1.697 176.119 174.600 -0.297 0.000 0.987 122 S CA 0.494 58.584 58.200 -0.182 0.000 0.936 122 S CB -0.707 62.409 63.200 -0.140 0.000 0.766 122 S HN 0.555 nan 8.310 nan 0.000 0.528 123 G N 1.597 110.075 108.800 -0.537 0.000 2.233 123 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.270 123 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.270 123 G C -0.112 174.337 174.900 -0.751 0.000 1.011 123 G CA 0.397 44.835 45.100 -1.103 0.000 0.762 123 G HN 0.692 nan 8.290 nan 0.000 0.511 124 N N -0.519 117.932 118.700 -0.415 0.000 2.446 124 N HA 0.434 5.174 4.740 -0.001 0.000 0.265 124 N C 0.884 176.363 175.510 -0.051 0.000 0.975 124 N CA -0.861 52.091 53.050 -0.164 0.000 0.928 124 N CB 0.751 39.170 38.487 -0.113 0.000 1.160 124 N HN -0.029 nan 8.380 nan 0.000 0.495 125 F N 4.331 124.250 119.950 -0.051 0.000 2.091 125 F HA -0.148 4.378 4.527 -0.001 0.000 0.299 125 F C 2.036 177.840 175.800 0.007 0.000 1.103 125 F CA 2.076 60.086 58.000 0.018 0.000 1.228 125 F CB -0.254 38.769 39.000 0.039 0.000 0.984 125 F HN 0.656 nan 8.300 nan 0.000 0.477 126 A N -0.280 122.494 122.820 -0.077 0.000 1.940 126 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 126 A C 2.137 179.631 177.584 -0.149 0.000 1.176 126 A CA 2.002 53.942 52.037 -0.162 0.000 0.631 126 A CB -0.851 18.091 19.000 -0.096 0.000 0.814 126 A HN 0.566 nan 8.150 nan 0.000 0.446 127 E N -0.620 119.520 120.200 -0.101 0.000 2.158 127 E HA -0.032 4.318 4.350 -0.001 0.000 0.191 127 E C 1.816 178.385 176.600 -0.052 0.000 0.982 127 E CA 0.806 57.183 56.400 -0.038 0.000 0.823 127 E CB -0.170 29.504 29.700 -0.042 0.000 0.766 127 E HN 0.702 nan 8.360 nan 0.000 0.468 128 I N 0.646 121.131 120.570 -0.141 0.000 2.252 128 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 128 I C 2.318 178.350 176.117 -0.142 0.000 1.102 128 I CA 0.452 61.663 61.300 -0.147 0.000 1.385 128 I CB -0.044 37.876 38.000 -0.134 0.000 1.064 128 I HN 0.150 nan 8.210 nan 0.000 0.414 129 L N 1.228 122.294 121.223 -0.261 0.000 2.046 129 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 129 L C 2.553 179.555 176.870 0.220 0.000 1.077 129 L CA 2.044 56.808 54.840 -0.126 0.000 0.747 129 L CB -0.704 41.178 42.059 -0.294 0.000 0.896 129 L HN 0.183 nan 8.230 nan 0.000 0.432 130 A N -0.621 122.397 122.820 0.330 0.000 1.972 130 A HA -0.080 4.239 4.320 -0.001 0.000 0.219 130 A C 2.335 180.192 177.584 0.455 0.000 1.169 130 A CA 1.596 54.029 52.037 0.659 0.000 0.635 130 A CB -0.985 18.397 19.000 0.637 0.000 0.810 130 A HN 0.549 nan 8.150 nan 0.000 0.446 131 A N -1.097 121.875 122.820 0.253 0.000 2.169 131 A HA 0.323 4.642 4.320 -0.001 0.000 0.212 131 A C 1.939 179.650 177.584 0.212 0.000 1.153 131 A CA 0.765 52.931 52.037 0.215 0.000 0.756 131 A CB -0.282 18.712 19.000 -0.009 0.000 0.813 131 A HN 0.455 nan 8.150 nan 0.000 0.471 132 L N -1.462 119.876 121.223 0.192 0.000 2.253 132 L HA 0.038 4.378 4.340 -0.001 0.000 0.205 132 L C 2.302 179.438 176.870 0.443 0.000 1.078 132 L CA 0.183 55.166 54.840 0.238 0.000 0.805 132 L CB -0.338 41.780 42.059 0.099 0.000 0.963 132 L HN 0.378 nan 8.230 nan 0.000 0.459 133 L N 1.445 122.908 121.223 0.400 0.000 1.990 133 L HA -0.144 4.195 4.340 -0.001 0.000 0.213 133 L C -0.481 176.658 176.870 0.449 0.000 1.072 133 L CA 2.407 57.515 54.840 0.446 0.000 0.755 133 L CB -1.552 40.723 42.059 0.360 0.000 0.889 133 L HN 0.048 nan 8.230 nan 0.000 0.432 134 P HA -0.192 nan 4.420 nan 0.000 0.216 134 P C 2.144 179.555 177.300 0.186 0.000 1.150 134 P CA 1.670 64.796 63.100 0.043 0.000 0.843 134 P CB -0.283 31.220 31.700 -0.328 0.000 0.787 135 C N -1.861 117.561 119.300 0.204 0.000 2.393 135 C HA -0.230 4.230 4.460 -0.001 0.000 0.276 135 C C 2.397 177.424 174.990 0.061 0.000 1.215 135 C CA 1.025 60.046 59.018 0.005 0.000 1.743 135 C CB -1.911 25.757 27.740 -0.119 0.000 2.044 135 C HN 0.139 nan 8.230 nan 0.000 0.464 136 Y N -0.634 119.806 120.300 0.234 0.000 2.049 136 Y HA -0.193 4.357 4.550 -0.001 0.000 0.277 136 Y C 2.515 178.697 175.900 0.469 0.000 1.143 136 Y CA 2.589 60.866 58.100 0.294 0.000 1.115 136 Y CB -1.125 37.413 38.460 0.131 0.000 0.975 136 Y HN 0.481 nan 8.280 nan 0.000 0.487 137 W N 0.492 122.063 121.300 0.453 0.000 2.335 137 W HA -0.239 4.421 4.660 -0.001 0.000 0.311 137 W C 2.383 179.102 176.519 0.333 0.000 1.213 137 W CA 1.587 59.217 57.345 0.474 0.000 1.274 137 W CB -1.030 28.802 29.460 0.620 0.000 1.148 137 W HN 0.195 nan 8.180 nan 0.000 0.498 138 L N -0.801 120.493 121.223 0.119 0.000 2.056 138 L HA -0.258 4.082 4.340 -0.001 0.000 0.207 138 L C 2.483 179.426 176.870 0.122 0.000 1.078 138 L CA 1.629 56.211 54.840 -0.431 0.000 0.749 138 L CB -0.926 40.697 42.059 -0.726 0.000 0.901 138 L HN -0.160 nan 8.230 nan 0.000 0.433 139 Y N -1.432 118.938 120.300 0.117 0.000 2.224 139 Y HA -0.300 4.250 4.550 -0.001 0.000 0.289 139 Y C 2.401 178.453 175.900 0.253 0.000 1.146 139 Y CA 1.716 59.859 58.100 0.073 0.000 1.182 139 Y CB -0.758 37.528 38.460 -0.290 0.000 0.983 139 Y HN 0.320 nan 8.280 nan 0.000 0.524 140 Y N 1.031 121.695 120.300 0.607 0.000 2.114 140 Y HA -0.224 4.325 4.550 -0.001 0.000 0.284 140 Y C 2.154 178.303 175.900 0.415 0.000 1.143 140 Y CA 1.998 60.463 58.100 0.608 0.000 1.135 140 Y CB -0.562 38.287 38.460 0.647 0.000 0.980 140 Y HN 0.166 nan 8.280 nan 0.000 0.499 141 E N -0.721 119.578 120.200 0.164 0.000 2.110 141 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 141 E C 2.281 178.915 176.600 0.057 0.000 0.988 141 E CA 1.405 57.833 56.400 0.047 0.000 0.804 141 E CB -0.210 29.704 29.700 0.356 0.000 0.745 141 E HN 0.352 nan 8.360 nan 0.000 0.458 142 V N 0.786 120.828 119.914 0.214 0.000 2.237 142 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 142 V C 2.399 178.546 176.094 0.087 0.000 1.046 142 V CA 2.137 64.566 62.300 0.215 0.000 1.007 142 V CB -1.068 30.849 31.823 0.156 0.000 0.638 142 V HN 0.421 nan 8.190 nan 0.000 0.445 143 G N -0.927 107.915 108.800 0.071 0.000 2.469 143 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.219 143 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.219 143 G C 1.508 176.416 174.900 0.015 0.000 1.150 143 G CA 1.120 46.267 45.100 0.078 0.000 0.763 143 G HN 0.598 nan 8.290 nan 0.000 0.561 144 E N 1.117 121.237 120.200 -0.133 0.000 2.065 144 E HA -0.237 4.113 4.350 -0.001 0.000 0.201 144 E C 2.239 178.802 176.600 -0.062 0.000 1.016 144 E CA 1.625 57.919 56.400 -0.177 0.000 0.818 144 E CB -0.140 29.310 29.700 -0.416 0.000 0.749 144 E HN 0.600 nan 8.360 nan 0.000 0.453 145 K N 0.009 120.357 120.400 -0.088 0.000 2.444 145 K HA 0.005 4.324 4.320 -0.001 0.000 0.193 145 K C 1.667 178.327 176.600 0.100 0.000 1.024 145 K CA 0.338 56.601 56.287 -0.040 0.000 1.077 145 K CB 0.271 32.653 32.500 -0.196 0.000 0.833 145 K HN 0.271 nan 8.250 nan 0.000 0.517 146 L N 0.449 121.713 121.223 0.068 0.000 2.590 146 L HA 0.082 4.422 4.340 -0.001 0.000 0.227 146 L C 1.600 178.477 176.870 0.011 0.000 1.099 146 L CA -0.213 54.642 54.840 0.025 0.000 0.872 146 L CB -0.071 42.012 42.059 0.041 0.000 1.088 146 L HN 0.043 nan 8.230 nan 0.000 0.479 147 L N 0.687 121.962 121.223 0.086 0.000 2.351 147 L HA -0.236 4.104 4.340 -0.001 0.000 0.220 147 L C 2.682 179.603 176.870 0.085 0.000 1.127 147 L CA 1.754 56.647 54.840 0.087 0.000 0.786 147 L CB -0.701 41.419 42.059 0.100 0.000 0.914 147 L HN 0.452 nan 8.230 nan 0.000 0.443 148 H N -3.556 115.518 119.070 0.007 0.000 2.582 148 H HA 0.153 4.708 4.556 -0.001 0.000 0.269 148 H C 1.143 176.470 175.328 -0.003 0.000 0.962 148 H CA 0.077 56.126 56.048 0.002 0.000 1.230 148 H CB -1.024 28.733 29.762 -0.009 0.000 1.445 148 H HN 0.258 nan 8.280 nan 0.000 0.528 149 C N 1.951 120.813 119.300 -0.730 0.000 2.758 149 C HA 0.139 4.599 4.460 -0.001 0.000 0.371 149 C C 0.748 175.614 174.990 -0.207 0.000 1.342 149 C CA 0.233 58.945 59.018 -0.510 0.000 2.257 149 C CB 0.089 27.597 27.740 -0.387 0.000 2.621 149 C HN 0.677 nan 8.230 nan 0.000 0.730 150 D N 0.192 120.504 120.400 -0.145 0.000 2.468 150 D HA 0.271 4.911 4.640 -0.001 0.000 0.272 150 D C -0.972 175.284 176.300 -0.074 0.000 1.221 150 D CA -1.061 52.888 54.000 -0.084 0.000 0.860 150 D CB 0.480 41.239 40.800 -0.068 0.000 1.190 150 D HN 0.288 nan 8.370 nan 0.000 0.509 151 P HA -0.023 nan 4.420 nan 0.000 0.217 151 P C 1.181 178.447 177.300 -0.056 0.000 1.148 151 P CA 1.886 64.990 63.100 0.006 0.000 0.828 151 P CB 0.317 32.082 31.700 0.108 0.000 0.783 152 G N -1.088 107.638 108.800 -0.123 0.000 2.358 152 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.224 152 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.224 152 G C 0.257 174.940 174.900 -0.362 0.000 1.073 152 G CA -0.066 44.873 45.100 -0.268 0.000 0.635 152 G HN 0.469 nan 8.290 nan 0.000 0.509 153 H N 1.906 120.901 119.070 -0.124 0.000 2.668 153 H HA 0.316 4.872 4.556 -0.001 0.000 0.303 153 H C -1.430 173.763 175.328 -0.225 0.000 1.074 153 H CA -1.034 54.863 56.048 -0.252 0.000 1.406 153 H CB 1.591 31.032 29.762 -0.535 0.000 1.442 153 H HN 0.119 nan 8.280 nan 0.000 0.482 154 P HA -0.184 nan 4.420 nan 0.000 0.216 154 P C 1.823 179.025 177.300 -0.163 0.000 1.153 154 P CA 1.004 64.033 63.100 -0.118 0.000 0.858 154 P CB 0.373 31.998 31.700 -0.126 0.000 0.789 155 I N -2.180 118.229 120.570 -0.269 0.000 2.264 155 I HA -0.292 3.878 4.170 -0.001 0.000 0.248 155 I C 1.790 177.845 176.117 -0.104 0.000 1.111 155 I CA 1.688 62.781 61.300 -0.344 0.000 1.382 155 I CB -0.153 37.606 38.000 -0.401 0.000 1.060 155 I HN -0.065 nan 8.210 nan 0.000 0.418 156 Y N 1.130 121.315 120.300 -0.191 0.000 2.337 156 Y HA -0.158 4.391 4.550 -0.001 0.000 0.293 156 Y C 2.624 178.555 175.900 0.052 0.000 1.123 156 Y CA 0.835 58.841 58.100 -0.157 0.000 1.201 156 Y CB -0.902 37.422 38.460 -0.227 0.000 1.011 156 Y HN 0.457 nan 8.280 nan 0.000 0.545 157 Q N -0.344 119.556 119.800 0.166 0.000 2.331 157 Q HA -0.082 4.257 4.340 -0.001 0.000 0.203 157 Q C 1.777 177.863 176.000 0.142 0.000 0.944 157 Q CA 0.996 56.878 55.803 0.131 0.000 0.892 157 Q CB -0.107 28.661 28.738 0.049 0.000 0.983 157 Q HN 0.142 nan 8.270 nan 0.000 0.482 158 K N 1.006 121.485 120.400 0.130 0.000 2.076 158 K HA -0.124 4.196 4.320 -0.001 0.000 0.204 158 K C 1.453 178.230 176.600 0.295 0.000 1.051 158 K CA 1.117 57.476 56.287 0.121 0.000 0.949 158 K CB -0.497 31.976 32.500 -0.045 0.000 0.726 158 K HN 0.373 nan 8.250 nan 0.000 0.443 159 W N 0.967 122.467 121.300 0.334 0.000 2.335 159 W HA -0.134 4.526 4.660 -0.001 0.000 0.311 159 W C 1.492 178.216 176.519 0.341 0.000 1.213 159 W CA 2.071 59.715 57.345 0.499 0.000 1.274 159 W CB -0.140 29.707 29.460 0.646 0.000 1.148 159 W HN 0.039 nan 8.180 nan 0.000 0.498 160 I N 0.154 121.026 120.570 0.502 0.000 2.252 160 I HA -0.178 3.992 4.170 -0.001 0.000 0.245 160 I C 2.606 178.797 176.117 0.123 0.000 1.102 160 I CA 1.523 63.005 61.300 0.304 0.000 1.385 160 I CB -1.295 36.866 38.000 0.268 0.000 1.064 160 I HN 0.158 nan 8.210 nan 0.000 0.414 161 G N 0.098 108.961 108.800 0.105 0.000 2.471 161 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.219 161 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.219 161 G C 1.616 176.529 174.900 0.022 0.000 1.125 161 G CA 1.236 46.377 45.100 0.069 0.000 0.775 161 G HN 0.300 nan 8.290 nan 0.000 0.548 162 T N 0.174 114.664 114.554 -0.107 0.000 2.770 162 T HA -0.052 4.298 4.350 -0.001 0.000 0.258 162 T C 2.017 176.505 174.700 -0.354 0.000 1.039 162 T CA 1.007 62.941 62.100 -0.277 0.000 1.143 162 T CB -0.320 68.204 68.868 -0.573 0.000 0.866 162 T HN 0.316 nan 8.240 nan 0.000 0.428 163 Y N 1.175 121.304 120.300 -0.286 0.000 2.457 163 Y HA 0.261 4.811 4.550 -0.001 0.000 0.292 163 Y C 2.571 178.562 175.900 0.150 0.000 1.125 163 Y CA 0.183 58.044 58.100 -0.399 0.000 1.254 163 Y CB -0.550 37.575 38.460 -0.559 0.000 1.012 163 Y HN 0.286 nan 8.280 nan 0.000 0.555 164 G N -0.555 108.389 108.800 0.240 0.000 2.838 164 G HA2 0.173 4.132 3.960 -0.001 0.000 0.210 164 G HA3 0.173 4.132 3.960 -0.001 0.000 0.210 164 G C 1.037 176.162 174.900 0.375 0.000 1.153 164 G CA 0.317 45.581 45.100 0.272 0.000 0.778 164 G HN 0.426 nan 8.290 nan 0.000 0.539 165 G N -0.244 108.757 108.800 0.336 0.000 2.636 165 G HA2 0.218 4.178 3.960 -0.001 0.000 0.246 165 G HA3 0.218 4.178 3.960 -0.001 0.000 0.246 165 G C 0.532 175.655 174.900 0.373 0.000 1.216 165 G CA 0.039 45.331 45.100 0.319 0.000 0.854 165 G HN 0.034 nan 8.290 nan 0.000 0.572 166 D N -0.220 120.351 120.400 0.285 0.000 2.117 166 D HA -0.133 4.507 4.640 -0.001 0.000 0.198 166 D C 1.934 178.364 176.300 0.218 0.000 0.982 166 D CA 1.083 55.215 54.000 0.219 0.000 0.828 166 D CB -0.067 40.835 40.800 0.171 0.000 0.967 166 D HN 0.546 nan 8.370 nan 0.000 0.464 167 W N 0.917 122.287 121.300 0.117 0.000 2.301 167 W HA -0.303 4.356 4.660 -0.001 0.000 0.325 167 W C 2.128 178.726 176.519 0.131 0.000 1.250 167 W CA 1.956 59.365 57.345 0.106 0.000 1.261 167 W CB -1.105 28.420 29.460 0.108 0.000 1.157 167 W HN -0.028 nan 8.180 nan 0.000 0.473 168 F N 1.311 121.274 119.950 0.022 0.000 2.134 168 F HA -0.129 4.398 4.527 -0.001 0.000 0.299 168 F C 2.810 178.476 175.800 -0.224 0.000 1.097 168 F CA 2.562 60.446 58.000 -0.194 0.000 1.264 168 F CB -0.998 38.115 39.000 0.188 0.000 1.001 168 F HN -0.112 nan 8.300 nan 0.000 0.479 169 R N 0.230 120.664 120.500 -0.110 0.000 2.119 169 R HA -0.251 4.089 4.340 -0.001 0.000 0.246 169 R C 2.235 178.267 176.300 -0.446 0.000 1.146 169 R CA 2.206 58.022 56.100 -0.474 0.000 0.962 169 R CB -0.399 29.751 30.300 -0.250 0.000 0.863 169 R HN 0.436 nan 8.270 nan 0.000 0.442 170 Q N -0.506 119.101 119.800 -0.322 0.000 2.061 170 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 170 Q C 2.300 178.056 176.000 -0.406 0.000 0.984 170 Q CA 1.536 57.161 55.803 -0.296 0.000 0.846 170 Q CB -0.030 28.573 28.738 -0.225 0.000 0.902 170 Q HN 0.424 nan 8.270 nan 0.000 0.421 171 Q N -0.062 119.390 119.800 -0.581 0.000 2.030 171 Q HA -0.151 4.189 4.340 -0.001 0.000 0.204 171 Q C 2.334 177.933 176.000 -0.668 0.000 0.986 171 Q CA 1.415 56.817 55.803 -0.667 0.000 0.843 171 Q CB -0.543 27.683 28.738 -0.853 0.000 0.904 171 Q HN 0.287 nan 8.270 nan 0.000 0.420 172 V N 1.577 121.059 119.914 -0.720 0.000 2.332 172 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 172 V C 2.168 177.963 176.094 -0.498 0.000 1.055 172 V CA 2.000 63.947 62.300 -0.588 0.000 1.038 172 V CB -0.662 30.857 31.823 -0.507 0.000 0.651 172 V HN 0.386 nan 8.190 nan 0.000 0.450 173 E N -0.075 119.864 120.200 -0.435 0.000 2.077 173 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 173 E C 2.279 178.722 176.600 -0.261 0.000 0.989 173 E CA 1.379 57.585 56.400 -0.323 0.000 0.800 173 E CB -0.159 29.395 29.700 -0.243 0.000 0.746 173 E HN 0.717 nan 8.360 nan 0.000 0.452 174 E N 0.717 120.765 120.200 -0.254 0.000 2.033 174 E HA -0.257 4.093 4.350 -0.001 0.000 0.199 174 E C 2.221 178.723 176.600 -0.163 0.000 1.011 174 E CA 1.243 57.543 56.400 -0.166 0.000 0.815 174 E CB 0.154 29.780 29.700 -0.123 0.000 0.755 174 E HN 0.151 nan 8.360 nan 0.000 0.451 175 Q N 0.188 119.824 119.800 -0.274 0.000 2.096 175 Q HA -0.164 4.176 4.340 -0.001 0.000 0.204 175 Q C 2.402 178.324 176.000 -0.130 0.000 0.982 175 Q CA 1.166 56.827 55.803 -0.237 0.000 0.850 175 Q CB -0.332 28.086 28.738 -0.533 0.000 0.901 175 Q HN 0.485 nan 8.270 nan 0.000 0.422 176 I N 1.372 121.793 120.570 -0.250 0.000 2.226 176 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 176 I C 1.848 177.934 176.117 -0.051 0.000 1.100 176 I CA 0.947 62.092 61.300 -0.258 0.000 1.374 176 I CB -0.323 37.333 38.000 -0.574 0.000 1.057 176 I HN 0.195 nan 8.210 nan 0.000 0.413 177 N N 0.621 119.278 118.700 -0.071 0.000 2.188 177 N HA -0.166 4.574 4.740 -0.001 0.000 0.184 177 N C 1.892 177.431 175.510 0.048 0.000 1.018 177 N CA 0.968 54.014 53.050 -0.007 0.000 0.858 177 N CB -0.382 38.086 38.487 -0.032 0.000 0.989 177 N HN 0.330 nan 8.380 nan 0.000 0.426 178 R N 0.127 120.656 120.500 0.049 0.000 2.083 178 R HA -0.127 4.212 4.340 -0.001 0.000 0.237 178 R C 2.130 178.506 176.300 0.128 0.000 1.137 178 R CA 1.161 57.312 56.100 0.084 0.000 0.951 178 R CB -0.473 29.885 30.300 0.095 0.000 0.851 178 R HN 0.131 nan 8.270 nan 0.000 0.434 179 F N 1.906 121.865 119.950 0.014 0.000 2.063 179 F HA -0.312 4.215 4.527 -0.001 0.000 0.298 179 F C 1.906 177.744 175.800 0.063 0.000 1.109 179 F CA 2.143 60.172 58.000 0.048 0.000 1.212 179 F CB -0.260 38.781 39.000 0.069 0.000 0.973 179 F HN 0.110 nan 8.300 nan 0.000 0.480 180 D N -0.013 120.519 120.400 0.221 0.000 2.219 180 D HA -0.147 4.493 4.640 -0.001 0.000 0.205 180 D C 2.116 178.422 176.300 0.009 0.000 0.970 180 D CA 1.308 55.383 54.000 0.125 0.000 0.851 180 D CB -0.204 40.684 40.800 0.147 0.000 0.943 180 D HN 0.562 nan 8.370 nan 0.000 0.488 181 E N 0.316 120.523 120.200 0.011 0.000 2.046 181 E HA -0.069 4.280 4.350 -0.001 0.000 0.190 181 E C 2.395 178.969 176.600 -0.043 0.000 0.982 181 E CA 0.410 56.806 56.400 -0.006 0.000 0.800 181 E CB -0.038 29.672 29.700 0.016 0.000 0.756 181 E HN 0.265 nan 8.360 nan 0.000 0.449 182 L N 0.782 121.970 121.223 -0.058 0.000 2.201 182 L HA -0.107 4.232 4.340 -0.001 0.000 0.212 182 L C 2.534 179.289 176.870 -0.192 0.000 1.105 182 L CA 0.754 55.542 54.840 -0.086 0.000 0.775 182 L CB -0.400 41.625 42.059 -0.056 0.000 0.913 182 L HN 0.110 nan 8.230 nan 0.000 0.440 183 A N 0.909 123.562 122.820 -0.279 0.000 1.855 183 A HA -0.196 4.123 4.320 -0.001 0.000 0.215 183 A C 2.198 179.601 177.584 -0.302 0.000 1.191 183 A CA 1.641 53.448 52.037 -0.383 0.000 0.613 183 A CB -0.454 18.330 19.000 -0.361 0.000 0.829 183 A HN 0.582 nan 8.150 nan 0.000 0.442 184 E N -0.873 119.223 120.200 -0.173 0.000 2.427 184 E HA -0.064 4.286 4.350 -0.001 0.000 0.196 184 E C 0.490 177.025 176.600 -0.108 0.000 1.028 184 E CA 0.938 57.261 56.400 -0.129 0.000 0.864 184 E CB -0.297 29.366 29.700 -0.062 0.000 0.813 184 E HN 0.484 nan 8.360 nan 0.000 0.514 185 N N 0.826 119.463 118.700 -0.105 0.000 2.235 185 N HA 0.028 4.768 4.740 -0.001 0.000 0.209 185 N C -0.812 174.645 175.510 -0.089 0.000 1.122 185 N CA 0.087 53.091 53.050 -0.077 0.000 0.845 185 N CB 1.016 39.472 38.487 -0.052 0.000 1.004 185 N HN 0.248 nan 8.380 nan 0.000 0.499 186 S N -1.986 113.635 115.700 -0.131 0.000 2.671 186 S HA 0.525 4.995 4.470 -0.001 0.000 0.299 186 S C 0.110 174.628 174.600 -0.137 0.000 1.116 186 S CA -0.815 57.310 58.200 -0.125 0.000 0.912 186 S CB 1.045 64.163 63.200 -0.137 0.000 1.130 186 S HN 0.147 nan 8.310 nan 0.000 0.501 187 T N -0.466 114.024 114.554 -0.107 0.000 2.856 187 T HA 0.246 4.596 4.350 -0.001 0.000 0.306 187 T C 1.034 175.667 174.700 -0.113 0.000 1.062 187 T CA -0.280 61.764 62.100 -0.094 0.000 1.083 187 T CB 0.107 68.937 68.868 -0.063 0.000 0.984 187 T HN 0.643 nan 8.240 nan 0.000 0.542 188 E N 1.756 121.903 120.200 -0.088 0.000 2.033 188 E HA -0.207 4.143 4.350 -0.001 0.000 0.199 188 E C 2.023 178.589 176.600 -0.056 0.000 1.011 188 E CA 1.925 58.279 56.400 -0.078 0.000 0.815 188 E CB -0.333 29.341 29.700 -0.043 0.000 0.755 188 E HN 0.820 nan 8.360 nan 0.000 0.451 189 E N 0.660 120.838 120.200 -0.037 0.000 2.097 189 E HA -0.153 4.197 4.350 -0.001 0.000 0.196 189 E C 2.243 178.830 176.600 -0.020 0.000 1.000 189 E CA 0.864 57.254 56.400 -0.018 0.000 0.804 189 E CB -0.521 29.169 29.700 -0.017 0.000 0.740 189 E HN 0.062 nan 8.360 nan 0.000 0.454 190 V N 0.541 120.426 119.914 -0.049 0.000 2.379 190 V HA -0.209 3.911 4.120 -0.001 0.000 0.245 190 V C 2.177 178.231 176.094 -0.066 0.000 1.044 190 V CA 1.783 64.050 62.300 -0.055 0.000 1.036 190 V CB -0.360 31.416 31.823 -0.078 0.000 0.664 190 V HN 0.160 nan 8.190 nan 0.000 0.453 191 R N 0.252 120.667 120.500 -0.141 0.000 2.073 191 R HA -0.130 4.210 4.340 -0.001 0.000 0.234 191 R C 2.437 178.787 176.300 0.083 0.000 1.134 191 R CA 1.554 57.506 56.100 -0.247 0.000 0.952 191 R CB -0.666 29.301 30.300 -0.555 0.000 0.850 191 R HN 0.522 nan 8.270 nan 0.000 0.433 192 A N 1.364 124.234 122.820 0.083 0.000 1.940 192 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 192 A C 1.370 179.048 177.584 0.157 0.000 1.176 192 A CA 1.074 53.203 52.037 0.152 0.000 0.631 192 A CB -0.238 18.813 19.000 0.085 0.000 0.814 192 A HN 0.086 nan 8.150 nan 0.000 0.446 196 E N 1.099 121.438 120.200 0.232 0.000 2.023 196 E HA -0.204 4.146 4.350 -0.001 0.000 0.196 196 E C 1.177 177.913 176.600 0.227 0.000 1.003 196 E CA 1.939 58.447 56.400 0.180 0.000 0.809 196 E CB 0.031 29.815 29.700 0.140 0.000 0.755 196 E HN 0.231 nan 8.360 nan 0.000 0.449 197 N N 0.095 118.976 118.700 0.303 0.000 2.104 197 N HA -0.185 4.554 4.740 -0.001 0.000 0.190 197 N C 1.583 177.348 175.510 0.425 0.000 1.024 197 N CA 1.025 54.321 53.050 0.410 0.000 0.853 197 N CB -0.595 38.085 38.487 0.321 0.000 1.008 197 N HN 0.193 nan 8.380 nan 0.000 0.424 198 F N 1.441 121.553 119.950 0.270 0.000 2.075 198 F HA -0.182 4.344 4.527 -0.001 0.000 0.297 198 F C 2.140 178.047 175.800 0.178 0.000 1.113 198 F CA 1.114 59.260 58.000 0.242 0.000 1.218 198 F CB -0.251 38.873 39.000 0.207 0.000 0.984 198 F HN -0.195 nan 8.300 nan 0.000 0.472 199 V N 0.874 121.032 119.914 0.406 0.000 2.343 199 V HA -0.319 3.801 4.120 -0.001 0.000 0.247 199 V C 2.362 178.406 176.094 -0.084 0.000 1.051 199 V CA 2.048 64.478 62.300 0.216 0.000 1.036 199 V CB -0.634 31.304 31.823 0.192 0.000 0.654 199 V HN 0.394 nan 8.190 nan 0.000 0.451 200 I N -0.084 120.413 120.570 -0.120 0.000 2.315 200 I HA -0.194 3.976 4.170 -0.001 0.000 0.248 200 I C 2.511 178.447 176.117 -0.303 0.000 1.117 200 I CA 1.365 62.452 61.300 -0.355 0.000 1.404 200 I CB -0.316 37.422 38.000 -0.436 0.000 1.071 200 I HN 0.265 nan 8.210 nan 0.000 0.419 201 S N 0.251 115.904 115.700 -0.078 0.000 2.383 201 S HA -0.137 4.333 4.470 -0.001 0.000 0.227 201 S C 2.201 176.697 174.600 -0.173 0.000 1.026 201 S CA 1.471 59.669 58.200 -0.004 0.000 0.981 201 S CB -0.099 63.220 63.200 0.199 0.000 0.818 201 S HN 0.397 nan 8.310 nan 0.000 0.472 202 S N 0.716 116.341 115.700 -0.124 0.000 2.356 202 S HA -0.127 4.343 4.470 -0.001 0.000 0.223 202 S C 1.615 176.124 174.600 -0.152 0.000 1.032 202 S CA 1.319 59.510 58.200 -0.016 0.000 1.005 202 S CB -0.583 62.802 63.200 0.309 0.000 0.867 202 S HN 0.653 nan 8.310 nan 0.000 0.449 203 Y N 1.439 121.359 120.300 -0.633 0.000 2.081 203 Y HA -0.321 4.228 4.550 -0.001 0.000 0.280 203 Y C 2.018 177.553 175.900 -0.607 0.000 1.163 203 Y CA 1.627 59.084 58.100 -1.073 0.000 1.135 203 Y CB -0.853 36.755 38.460 -1.421 0.000 0.970 203 Y HN 0.278 nan 8.280 nan 0.000 0.498 204 Y N 0.551 120.507 120.300 -0.573 0.000 2.207 204 Y HA -0.256 4.294 4.550 -0.001 0.000 0.287 204 Y C 2.563 178.060 175.900 -0.673 0.000 1.156 204 Y CA 1.354 59.018 58.100 -0.727 0.000 1.182 204 Y CB -0.189 37.592 38.460 -1.132 0.000 0.979 204 Y HN 0.201 nan 8.280 nan 0.000 0.521 205 E N -0.586 119.333 120.200 -0.468 0.000 2.077 205 E HA -0.267 4.082 4.350 -0.001 0.000 0.193 205 E C 1.945 178.244 176.600 -0.502 0.000 0.989 205 E CA 1.412 57.562 56.400 -0.417 0.000 0.800 205 E CB -0.736 28.797 29.700 -0.279 0.000 0.746 205 E HN 0.605 nan 8.360 nan 0.000 0.452 206 Y N 2.166 122.282 120.300 -0.307 0.000 2.224 206 Y HA -0.225 4.325 4.550 -0.001 0.000 0.289 206 Y C 2.279 178.097 175.900 -0.136 0.000 1.146 206 Y CA 1.639 59.708 58.100 -0.051 0.000 1.182 206 Y CB 0.046 38.598 38.460 0.152 0.000 0.983 206 Y HN -0.021 nan 8.280 nan 0.000 0.524 207 Q N -0.709 118.900 119.800 -0.318 0.000 2.079 207 Q HA -0.184 4.155 4.340 -0.001 0.000 0.200 207 Q C 2.238 178.107 176.000 -0.219 0.000 0.974 207 Q CA 1.442 57.075 55.803 -0.283 0.000 0.840 207 Q CB -1.082 27.490 28.738 -0.276 0.000 0.898 207 Q HN 0.569 nan 8.270 nan 0.000 0.430 208 F N 0.085 119.792 119.950 -0.406 0.000 2.120 208 F HA -0.241 4.285 4.527 -0.001 0.000 0.300 208 F C 1.822 177.373 175.800 -0.416 0.000 1.095 208 F CA 1.354 59.131 58.000 -0.372 0.000 1.249 208 F CB -0.403 38.324 39.000 -0.456 0.000 0.995 208 F HN 0.107 nan 8.300 nan 0.000 0.480 209 W N 0.351 121.424 121.300 -0.379 0.000 2.333 209 W HA -0.047 4.613 4.660 -0.000 0.000 0.316 209 W C 2.117 178.216 176.519 -0.701 0.000 1.215 209 W CA 0.347 57.220 57.345 -0.787 0.000 1.278 209 W CB -1.392 27.348 29.460 -1.200 0.000 1.154 209 W HN 0.070 nan 8.180 nan 0.000 0.486 213 Y N 3.065 123.304 120.300 -0.103 0.000 2.070 213 Y HA -0.067 4.483 4.550 -0.001 0.000 0.280 213 Y C 1.483 177.360 175.900 -0.039 0.000 1.148 213 Y CA 2.296 60.465 58.100 0.115 0.000 1.125 213 Y CB -0.158 38.429 38.460 0.211 0.000 0.975 213 Y HN 0.532 nan 8.280 nan 0.000 0.492 214 R N 0.857 121.321 120.500 -0.061 0.000 2.580 214 R HA 0.270 4.609 4.340 -0.001 0.000 0.267 214 R C -0.415 175.658 176.300 -0.379 0.000 1.125 214 R CA -0.563 55.417 56.100 -0.200 0.000 1.188 214 R CB 0.264 30.503 30.300 -0.101 0.000 1.155 214 R HN 0.075 nan 8.270 nan 0.000 0.586 215 K N 1.055 121.190 120.400 -0.441 0.000 3.045 215 K HA 0.076 4.395 4.320 -0.001 0.000 0.214 215 K C -0.673 175.589 176.600 -0.562 0.000 1.213 215 K CA -0.207 55.572 56.287 -0.847 0.000 1.111 215 K CB 0.604 32.751 32.500 -0.588 0.000 1.454 215 K HN 0.590 nan 8.250 nan 0.000 0.498 216 E N 1.128 121.101 120.200 -0.378 0.000 3.417 216 E HA -0.156 4.193 4.350 -0.001 0.000 0.279 216 E C -0.134 176.449 176.600 -0.029 0.000 0.851 216 E CA 0.320 56.635 56.400 -0.142 0.000 0.980 216 E CB 0.342 29.978 29.700 -0.107 0.000 0.934 216 E HN 0.559 nan 8.360 nan 0.000 0.541 217 G N 2.948 111.721 108.800 -0.045 0.000 2.816 217 G HA2 0.308 4.268 3.960 -0.001 0.000 0.288 217 G HA3 0.308 4.268 3.960 -0.001 0.000 0.288 217 G C -0.534 174.344 174.900 -0.038 0.000 1.334 217 G CA -0.667 44.453 45.100 0.032 0.000 0.978 217 G HN 0.705 nan 8.290 nan 0.000 0.493 218 W N -0.247 121.048 121.300 -0.008 0.000 2.480 218 W HA 0.109 4.769 4.660 -0.001 0.000 0.299 218 W C 2.793 179.307 176.519 -0.009 0.000 1.187 218 W CA 1.238 58.574 57.345 -0.015 0.000 1.347 218 W CB -0.424 29.011 29.460 -0.042 0.000 1.121 218 W HN 0.398 nan 8.180 nan 0.000 0.533 219 S N -0.023 115.806 115.700 0.215 0.000 2.488 219 S HA -0.154 4.316 4.470 -0.001 0.000 0.246 219 S C -0.128 174.516 174.600 0.074 0.000 0.992 219 S CA 0.894 59.165 58.200 0.119 0.000 0.963 219 S CB -0.911 62.338 63.200 0.083 0.000 0.754 219 S HN 0.142 nan 8.310 nan 0.000 0.519 220 D N 2.202 122.634 120.400 0.054 0.000 2.583 220 D HA 0.418 5.057 4.640 -0.001 0.000 0.232 220 D C 0.811 177.125 176.300 0.023 0.000 1.128 220 D CA 1.377 55.388 54.000 0.017 0.000 0.859 220 D CB -0.181 40.607 40.800 -0.019 0.000 1.169 220 D HN 0.458 nan 8.370 nan 0.000 0.481 221 S N 0.000 115.711 115.700 0.019 0.000 2.498 221 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 221 S CA 0.000 58.214 58.200 0.023 0.000 1.107 221 S CB 0.000 nan 63.200 nan 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517