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_D 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 0.000 176.900 176.870 0.050 0.000 1.165 1 L CA 0.000 54.862 54.840 0.038 0.000 0.813 1 L CB 0.000 42.081 42.059 0.036 0.000 0.961 2 K N 0.663 121.094 120.400 0.051 0.000 2.336 2 K HA 0.462 4.780 4.320 -0.003 0.000 0.262 2 K C 0.841 177.502 176.600 0.102 0.000 0.992 2 K CA -0.012 56.312 56.287 0.062 0.000 0.927 2 K CB 1.202 33.730 32.500 0.048 0.000 0.956 2 K HN 0.624 nan 8.250 nan 0.000 0.495 3 F N 1.447 121.337 119.950 -0.101 0.000 2.187 3 F HA -0.173 4.352 4.527 -0.003 0.000 0.295 3 F C 2.720 178.477 175.800 -0.070 0.000 1.091 3 F CA 1.458 59.378 58.000 -0.133 0.000 1.308 3 F CB -0.437 38.401 39.000 -0.270 0.000 1.030 3 F HN 0.873 nan 8.300 nan 0.000 0.487 4 S N 0.443 116.190 115.700 0.079 0.000 2.434 4 S HA -0.320 4.148 4.470 -0.003 0.000 0.240 4 S C 2.104 176.775 174.600 0.118 0.000 1.052 4 S CA 2.136 60.491 58.200 0.258 0.000 1.198 4 S CB -0.813 62.544 63.200 0.262 0.000 1.124 4 S HN 0.524 nan 8.310 nan 0.000 0.426 5 E N 0.666 120.974 120.200 0.180 0.000 2.136 5 E HA -0.257 4.091 4.350 -0.003 0.000 0.202 5 E C 2.162 178.711 176.600 -0.085 0.000 1.019 5 E CA 1.615 58.094 56.400 0.132 0.000 0.819 5 E CB -0.598 29.175 29.700 0.122 0.000 0.739 5 E HN 0.815 nan 8.360 nan 0.000 0.458 6 E N 0.092 120.201 120.200 -0.151 0.000 2.209 6 E HA -0.182 4.166 4.350 -0.003 0.000 0.196 6 E C 1.873 178.277 176.600 -0.326 0.000 0.993 6 E CA 1.076 57.340 56.400 -0.228 0.000 0.819 6 E CB 0.039 29.577 29.700 -0.271 0.000 0.745 6 E HN 0.244 nan 8.360 nan 0.000 0.477 7 C N -0.113 118.920 119.300 -0.444 0.000 2.485 7 C HA 0.108 4.566 4.460 -0.003 0.000 0.278 7 C C 2.566 177.362 174.990 -0.324 0.000 1.356 7 C CA 0.116 58.860 59.018 -0.457 0.000 1.747 7 C CB -0.860 26.370 27.740 -0.849 0.000 2.001 7 C HN 0.443 nan 8.230 nan 0.000 0.501 8 R N 1.254 121.462 120.500 -0.487 0.000 2.152 8 R HA -0.115 4.223 4.340 -0.003 0.000 0.232 8 R C 1.906 177.889 176.300 -0.528 0.000 1.117 8 R CA 1.574 57.163 56.100 -0.853 0.000 0.981 8 R CB -0.064 29.595 30.300 -1.068 0.000 0.870 8 R HN 0.473 nan 8.270 nan 0.000 0.451 9 S N 0.124 115.655 115.700 -0.282 0.000 2.388 9 S HA 0.020 4.488 4.470 -0.003 0.000 0.223 9 S C 1.938 176.482 174.600 -0.093 0.000 1.034 9 S CA 0.732 58.836 58.200 -0.159 0.000 0.963 9 S CB 0.059 63.192 63.200 -0.111 0.000 0.827 9 S HN 0.513 nan 8.310 nan 0.000 0.481 10 A N 1.437 124.218 122.820 -0.065 0.000 1.978 10 A HA 0.085 4.403 4.320 -0.003 0.000 0.220 10 A C 1.970 179.639 177.584 0.142 0.000 1.170 10 A CA 1.661 53.717 52.037 0.032 0.000 0.636 10 A CB -0.667 18.360 19.000 0.045 0.000 0.810 10 A HN 0.512 nan 8.150 nan 0.000 0.448 11 A N -1.041 121.868 122.820 0.149 0.000 2.415 11 A HA 0.606 4.924 4.320 -0.003 0.000 0.248 11 A C 1.912 179.637 177.584 0.235 0.000 1.299 11 A CA 1.041 53.296 52.037 0.364 0.000 0.899 11 A CB -0.755 18.506 19.000 0.435 0.000 0.997 11 A HN 0.871 nan 8.150 nan 0.000 0.506 12 A N 0.801 123.627 122.820 0.009 0.000 1.863 12 A HA -0.307 4.011 4.320 -0.003 0.000 0.218 12 A C 1.904 179.427 177.584 -0.102 0.000 1.233 12 A CA 2.089 54.113 52.037 -0.020 0.000 0.655 12 A CB -0.906 18.046 19.000 -0.081 0.000 0.839 12 A HN 0.650 nan 8.150 nan 0.000 0.454 13 E N -1.285 118.663 120.200 -0.420 0.000 2.132 13 E HA -0.278 4.070 4.350 -0.003 0.000 0.218 13 E C 1.894 178.085 176.600 -0.681 0.000 1.058 13 E CA 2.196 58.154 56.400 -0.737 0.000 0.882 13 E CB -0.281 28.589 29.700 -1.382 0.000 0.774 13 E HN 0.827 nan 8.360 nan 0.000 0.467 14 W N -1.180 120.115 121.300 -0.008 0.000 2.476 14 W HA -0.077 4.582 4.660 -0.002 0.000 0.281 14 W C 1.867 178.401 176.519 0.025 0.000 1.230 14 W CA -0.125 57.211 57.345 -0.014 0.000 1.287 14 W CB -1.135 28.343 29.460 0.031 0.000 1.108 14 W HN 0.307 nan 8.180 nan 0.000 0.567 15 W N 1.145 122.446 121.300 0.003 0.000 2.355 15 W HA -0.186 4.472 4.660 -0.004 0.000 0.309 15 W C 2.504 178.751 176.519 -0.453 0.000 1.206 15 W CA 1.896 59.149 57.345 -0.153 0.000 1.284 15 W CB -0.994 28.436 29.460 -0.051 0.000 1.145 15 W HN -0.170 nan 8.180 nan 0.000 0.502 16 E N -0.682 119.534 120.200 0.026 0.000 2.072 16 E HA -0.050 4.298 4.350 -0.003 0.000 0.190 16 E C 2.433 179.018 176.600 -0.025 0.000 0.982 16 E CA 1.648 58.103 56.400 0.091 0.000 0.803 16 E CB -0.984 28.816 29.700 0.166 0.000 0.755 16 E HN 0.101 nan 8.360 nan 0.000 0.453 17 G N -0.595 108.186 108.800 -0.032 0.000 2.498 17 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.219 17 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.219 17 G C 1.637 176.673 174.900 0.228 0.000 1.119 17 G CA 0.947 46.115 45.100 0.113 0.000 0.766 17 G HN 0.254 nan 8.290 nan 0.000 0.552 18 S N 0.659 116.349 115.700 -0.017 0.000 2.387 18 S HA 0.004 4.472 4.470 -0.003 0.000 0.226 18 S C 1.903 176.283 174.600 -0.367 0.000 1.026 18 S CA 0.721 58.795 58.200 -0.209 0.000 0.972 18 S CB -0.297 62.782 63.200 -0.202 0.000 0.814 18 S HN 0.326 nan 8.310 nan 0.000 0.477 19 F N 1.708 121.634 119.950 -0.041 0.000 2.075 19 F HA -0.047 4.477 4.527 -0.004 0.000 0.297 19 F C 2.444 178.195 175.800 -0.083 0.000 1.113 19 F CA 0.667 58.620 58.000 -0.079 0.000 1.218 19 F CB -1.411 37.574 39.000 -0.026 0.000 0.984 19 F HN 0.156 nan 8.300 nan 0.000 0.472 20 V N -2.091 117.909 119.914 0.142 0.000 3.573 20 V HA 0.009 4.127 4.120 -0.003 0.000 0.270 20 V C 0.964 177.044 176.094 -0.024 0.000 1.221 20 V CA 0.260 62.590 62.300 0.049 0.000 1.163 20 V CB -1.605 30.245 31.823 0.045 0.000 0.847 20 V HN 0.319 nan 8.190 nan 0.000 0.468 21 H N 2.037 121.024 119.070 -0.137 0.000 2.928 21 H HA 0.163 4.717 4.556 -0.003 0.000 0.338 21 H C -1.756 173.440 175.328 -0.220 0.000 1.047 21 H CA -1.062 54.860 56.048 -0.210 0.000 1.435 21 H CB 1.867 31.401 29.762 -0.380 0.000 1.428 21 H HN 0.161 nan 8.280 nan 0.000 0.590 22 P HA -0.163 nan 4.420 nan 0.000 0.219 22 P C 1.228 178.604 177.300 0.127 0.000 1.146 22 P CA 1.050 63.927 63.100 -0.372 0.000 0.808 22 P CB -0.111 30.977 31.700 -1.019 0.000 0.779 23 F N -0.467 119.669 119.950 0.311 0.000 2.234 23 F HA -0.111 4.414 4.527 -0.004 0.000 0.296 23 F C 1.920 177.658 175.800 -0.102 0.000 1.089 23 F CA 1.029 59.199 58.000 0.284 0.000 1.343 23 F CB -0.458 38.701 39.000 0.266 0.000 1.040 23 F HN -0.313 nan 8.300 nan 0.000 0.498 24 V N 0.258 120.086 119.914 -0.144 0.000 2.307 24 V HA -0.287 3.831 4.120 -0.003 0.000 0.245 24 V C 2.191 178.154 176.094 -0.219 0.000 1.045 24 V CA 2.135 64.221 62.300 -0.356 0.000 1.024 24 V CB -0.805 30.745 31.823 -0.455 0.000 0.651 24 V HN 0.340 nan 8.190 nan 0.000 0.449 25 Q N 0.319 120.042 119.800 -0.128 0.000 2.079 25 Q HA -0.086 4.252 4.340 -0.003 0.000 0.200 25 Q C 2.353 178.309 176.000 -0.072 0.000 0.974 25 Q CA 1.497 57.253 55.803 -0.077 0.000 0.840 25 Q CB -0.592 28.113 28.738 -0.054 0.000 0.898 25 Q HN 0.692 nan 8.270 nan 0.000 0.430 26 G N 0.504 109.254 108.800 -0.082 0.000 2.527 26 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.219 26 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.219 26 G C 1.273 176.135 174.900 -0.064 0.000 1.117 26 G CA 0.498 45.554 45.100 -0.074 0.000 0.759 26 G HN 0.234 nan 8.290 nan 0.000 0.556 27 I N 0.026 120.488 120.570 -0.179 0.000 2.685 27 I HA 0.110 4.278 4.170 -0.003 0.000 0.251 27 I C 2.601 178.751 176.117 0.056 0.000 1.102 27 I CA 0.561 61.760 61.300 -0.169 0.000 1.442 27 I CB -0.040 37.626 38.000 -0.557 0.000 1.194 27 I HN 0.178 nan 8.210 nan 0.000 0.448 28 G N 1.239 110.031 108.800 -0.013 0.000 2.959 28 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.203 28 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.203 28 G C -0.067 174.857 174.900 0.039 0.000 1.176 28 G CA 0.951 46.073 45.100 0.036 0.000 0.860 28 G HN 0.661 nan 8.290 nan 0.000 0.507 29 D N -4.284 116.143 120.400 0.045 0.000 3.486 29 D HA 0.155 4.793 4.640 -0.003 0.000 0.294 29 D C 1.300 177.586 176.300 -0.023 0.000 1.593 29 D CA 0.261 54.268 54.000 0.011 0.000 0.776 29 D CB -0.854 39.943 40.800 -0.005 0.000 1.353 29 D HN 0.239 nan 8.370 nan 0.000 0.608 30 G N 0.533 109.298 108.800 -0.058 0.000 2.335 30 G HA2 -0.499 3.459 3.960 -0.003 0.000 0.264 30 G HA3 -0.499 3.459 3.960 -0.003 0.000 0.264 30 G C 1.438 176.206 174.900 -0.220 0.000 0.990 30 G CA 2.486 47.431 45.100 -0.258 0.000 0.647 30 G HN 0.926 nan 8.290 nan 0.000 0.561 31 T N -0.713 113.785 114.554 -0.094 0.000 2.595 31 T HA -0.075 4.273 4.350 -0.003 0.000 0.264 31 T C 1.541 176.183 174.700 -0.097 0.000 1.058 31 T CA 1.311 63.364 62.100 -0.078 0.000 1.166 31 T CB -0.514 68.331 68.868 -0.039 0.000 0.863 31 T HN 1.531 nan 8.240 nan 0.000 0.415 32 L N 4.232 125.417 121.223 -0.062 0.000 3.176 32 L HA 0.046 4.384 4.340 -0.003 0.000 0.334 32 L C -2.463 174.351 176.870 -0.093 0.000 1.074 32 L CA -0.809 53.976 54.840 -0.093 0.000 0.865 32 L CB -1.015 40.966 42.059 -0.131 0.000 1.320 32 L HN 0.131 nan 8.230 nan 0.000 0.553 33 P HA -0.094 nan 4.420 nan 0.000 0.266 33 P C 0.817 178.096 177.300 -0.036 0.000 1.180 33 P CA 0.068 63.113 63.100 -0.091 0.000 0.765 33 P CB 0.514 32.151 31.700 -0.105 0.000 0.806 34 I N 3.351 123.901 120.570 -0.033 0.000 2.133 34 I HA -0.230 3.938 4.170 -0.003 0.000 0.238 34 I C 1.914 178.110 176.117 0.132 0.000 1.074 34 I CA 1.744 63.072 61.300 0.048 0.000 1.342 34 I CB -0.918 37.081 38.000 -0.002 0.000 1.053 34 I HN 0.546 nan 8.210 nan 0.000 0.404 35 D N 0.949 121.398 120.400 0.081 0.000 2.242 35 D HA -0.351 4.287 4.640 -0.003 0.000 0.190 35 D C 2.038 178.420 176.300 0.136 0.000 1.012 35 D CA 2.133 56.190 54.000 0.096 0.000 0.875 35 D CB -0.839 39.987 40.800 0.042 0.000 0.922 35 D HN 0.467 nan 8.370 nan 0.000 0.448 36 R N -0.403 120.158 120.500 0.103 0.000 2.088 36 R HA -0.112 4.226 4.340 -0.003 0.000 0.232 36 R C 2.601 179.097 176.300 0.326 0.000 1.136 36 R CA 1.466 57.654 56.100 0.147 0.000 0.926 36 R CB -0.963 29.379 30.300 0.070 0.000 0.837 36 R HN 0.218 nan 8.270 nan 0.000 0.429 37 F N 2.660 122.715 119.950 0.175 0.000 2.184 37 F HA -0.307 4.217 4.527 -0.004 0.000 0.301 37 F C 2.382 178.332 175.800 0.249 0.000 1.076 37 F CA 1.605 59.710 58.000 0.175 0.000 1.295 37 F CB -0.085 38.891 39.000 -0.040 0.000 1.026 37 F HN -0.114 nan 8.300 nan 0.000 0.494 38 K N -0.021 120.505 120.400 0.210 0.000 1.985 38 K HA -0.285 4.033 4.320 -0.003 0.000 0.210 38 K C 2.227 178.880 176.600 0.089 0.000 1.047 38 K CA 2.083 58.447 56.287 0.129 0.000 0.932 38 K CB -1.481 31.127 32.500 0.181 0.000 0.716 38 K HN 0.433 nan 8.250 nan 0.000 0.439 39 Y N 0.701 121.017 120.300 0.027 0.000 2.096 39 Y HA -0.385 4.163 4.550 -0.003 0.000 0.278 39 Y C 2.396 178.255 175.900 -0.068 0.000 1.192 39 Y CA 2.649 60.752 58.100 0.006 0.000 1.143 39 Y CB -0.886 37.579 38.460 0.009 0.000 0.963 39 Y HN 0.308 nan 8.280 nan 0.000 0.505 40 Y N -0.239 120.061 120.300 -0.001 0.000 2.151 40 Y HA -0.289 4.259 4.550 -0.004 0.000 0.284 40 Y C 2.329 178.055 175.900 -0.289 0.000 1.166 40 Y CA 2.083 60.043 58.100 -0.233 0.000 1.163 40 Y CB -0.785 37.527 38.460 -0.247 0.000 0.974 40 Y HN 0.060 nan 8.280 nan 0.000 0.511 41 V N 0.380 120.111 119.914 -0.306 0.000 2.427 41 V HA -0.285 3.833 4.120 -0.003 0.000 0.248 41 V C 2.267 178.204 176.094 -0.262 0.000 1.051 41 V CA 2.031 64.150 62.300 -0.301 0.000 1.048 41 V CB -0.486 31.213 31.823 -0.205 0.000 0.666 41 V HN 0.477 nan 8.190 nan 0.000 0.456 42 L N -0.917 120.169 121.223 -0.228 0.000 2.217 42 L HA -0.119 4.218 4.340 -0.003 0.000 0.211 42 L C 2.587 179.290 176.870 -0.279 0.000 1.107 42 L CA 0.988 55.667 54.840 -0.269 0.000 0.783 42 L CB -0.538 41.438 42.059 -0.138 0.000 0.919 42 L HN 0.315 nan 8.230 nan 0.000 0.442 43 Q N 0.115 119.782 119.800 -0.220 0.000 1.937 43 Q HA -0.214 4.124 4.340 -0.003 0.000 0.198 43 Q C 1.761 177.793 176.000 0.053 0.000 0.977 43 Q CA 1.780 57.538 55.803 -0.075 0.000 0.836 43 Q CB -0.542 27.951 28.738 -0.409 0.000 0.899 43 Q HN 0.392 nan 8.270 nan 0.000 0.437 44 D N 0.305 120.588 120.400 -0.194 0.000 2.322 44 D HA -0.162 4.476 4.640 -0.003 0.000 0.210 44 D C 1.891 178.208 176.300 0.028 0.000 0.983 44 D CA 1.372 55.326 54.000 -0.078 0.000 0.902 44 D CB 0.059 40.496 40.800 -0.605 0.000 0.905 44 D HN 0.147 nan 8.370 nan 0.000 0.483 45 S N -1.551 114.129 115.700 -0.034 0.000 2.388 45 S HA -0.181 4.287 4.470 -0.003 0.000 0.223 45 S C 1.944 176.561 174.600 0.029 0.000 1.034 45 S CA 0.639 58.823 58.200 -0.027 0.000 0.963 45 S CB -0.685 62.449 63.200 -0.111 0.000 0.827 45 S HN 0.550 nan 8.310 nan 0.000 0.481 46 Y N 0.711 120.975 120.300 -0.060 0.000 2.274 46 Y HA -0.109 4.439 4.550 -0.004 0.000 0.290 46 Y C 1.989 177.986 175.900 0.161 0.000 1.145 46 Y CA 1.725 59.856 58.100 0.052 0.000 1.203 46 Y CB -0.682 37.919 38.460 0.236 0.000 0.984 46 Y HN 0.464 nan 8.280 nan 0.000 0.533 47 Y N 0.629 120.978 120.300 0.082 0.000 2.070 47 Y HA -0.273 4.275 4.550 -0.003 0.000 0.279 47 Y C 2.135 177.925 175.900 -0.184 0.000 1.134 47 Y CA 2.258 60.298 58.100 -0.099 0.000 1.113 47 Y CB -0.797 37.564 38.460 -0.165 0.000 0.981 47 Y HN 0.139 nan 8.280 nan 0.000 0.487 48 L N -0.404 120.760 121.223 -0.098 0.000 2.089 48 L HA -0.329 4.009 4.340 -0.003 0.000 0.213 48 L C 2.308 179.099 176.870 -0.132 0.000 1.079 48 L CA 1.948 56.722 54.840 -0.111 0.000 0.758 48 L CB -1.114 40.954 42.059 0.014 0.000 0.891 48 L HN 0.320 nan 8.230 nan 0.000 0.433 49 T N -1.980 112.449 114.554 -0.208 0.000 2.635 49 T HA -0.224 4.124 4.350 -0.003 0.000 0.267 49 T C 1.780 176.262 174.700 -0.364 0.000 1.040 49 T CA 1.506 63.435 62.100 -0.284 0.000 1.156 49 T CB -0.379 68.227 68.868 -0.436 0.000 0.863 49 T HN 0.396 nan 8.240 nan 0.000 0.430 50 H N -0.687 118.206 119.070 -0.295 0.000 2.495 50 H HA 0.116 4.670 4.556 -0.003 0.000 0.287 50 H C 2.027 177.098 175.328 -0.427 0.000 1.033 50 H CA 0.560 56.432 56.048 -0.293 0.000 1.307 50 H CB -0.412 29.118 29.762 -0.387 0.000 1.401 50 H HN 0.311 nan 8.280 nan 0.000 0.555 51 F N 1.625 121.237 119.950 -0.564 0.000 2.146 51 F HA -0.086 4.439 4.527 -0.003 0.000 0.298 51 F C 2.543 178.149 175.800 -0.324 0.000 1.096 51 F CA 1.012 58.648 58.000 -0.607 0.000 1.275 51 F CB -0.254 38.304 39.000 -0.737 0.000 1.008 51 F HN 0.095 nan 8.300 nan 0.000 0.480 52 A N 0.102 122.827 122.820 -0.159 0.000 1.873 52 A HA -0.197 4.121 4.320 -0.003 0.000 0.215 52 A C 2.261 179.750 177.584 -0.160 0.000 1.186 52 A CA 1.791 53.757 52.037 -0.119 0.000 0.616 52 A CB -0.694 18.296 19.000 -0.016 0.000 0.823 52 A HN 0.392 nan 8.150 nan 0.000 0.442 53 K N -0.457 119.865 120.400 -0.130 0.000 2.044 53 K HA -0.133 4.185 4.320 -0.003 0.000 0.210 53 K C 1.798 178.377 176.600 -0.036 0.000 1.049 53 K CA 1.696 57.941 56.287 -0.070 0.000 0.927 53 K CB -0.415 32.158 32.500 0.121 0.000 0.713 53 K HN 0.311 nan 8.250 nan 0.000 0.443 54 V N 1.150 120.991 119.914 -0.122 0.000 2.626 54 V HA -0.227 3.891 4.120 -0.003 0.000 0.252 54 V C 2.212 178.229 176.094 -0.128 0.000 1.067 54 V CA 1.540 63.785 62.300 -0.092 0.000 1.081 54 V CB -0.440 31.107 31.823 -0.460 0.000 0.686 54 V HN 0.336 nan 8.190 nan 0.000 0.468 55 Q N -0.068 119.562 119.800 -0.282 0.000 2.119 55 Q HA -0.155 4.183 4.340 -0.003 0.000 0.201 55 Q C 2.500 178.465 176.000 -0.059 0.000 0.972 55 Q CA 1.906 57.590 55.803 -0.199 0.000 0.847 55 Q CB -0.102 28.503 28.738 -0.221 0.000 0.903 55 Q HN 0.676 nan 8.270 nan 0.000 0.433 56 S N 0.086 115.729 115.700 -0.094 0.000 2.368 56 S HA -0.126 4.342 4.470 -0.003 0.000 0.225 56 S C 1.528 176.084 174.600 -0.072 0.000 1.030 56 S CA 0.970 59.098 58.200 -0.120 0.000 0.999 56 S CB -0.392 62.676 63.200 -0.219 0.000 0.844 56 S HN 0.321 nan 8.310 nan 0.000 0.459 57 F N 2.026 121.986 119.950 0.018 0.000 2.095 57 F HA -0.112 4.413 4.527 -0.003 0.000 0.298 57 F C 2.755 178.691 175.800 0.226 0.000 1.104 57 F CA 0.992 59.062 58.000 0.116 0.000 1.232 57 F CB -0.781 38.309 39.000 0.150 0.000 0.987 57 F HN 0.339 nan 8.300 nan 0.000 0.475 58 G N -0.704 108.321 108.800 0.375 0.000 2.432 58 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.219 58 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.219 58 G C 1.782 176.922 174.900 0.401 0.000 1.135 58 G CA 0.769 46.133 45.100 0.439 0.000 0.767 58 G HN 0.466 nan 8.290 nan 0.000 0.550 59 A N 1.324 124.250 122.820 0.176 0.000 1.877 59 A HA 0.296 4.614 4.320 -0.003 0.000 0.216 59 A C 2.780 180.342 177.584 -0.037 0.000 1.186 59 A CA 2.144 54.192 52.037 0.018 0.000 0.620 59 A CB -0.854 18.119 19.000 -0.046 0.000 0.822 59 A HN 0.835 nan 8.150 nan 0.000 0.443 60 A N -2.386 120.403 122.820 -0.051 0.000 2.178 60 A HA 0.003 4.321 4.320 -0.003 0.000 0.218 60 A C 1.806 179.208 177.584 -0.303 0.000 1.157 60 A CA 1.377 53.302 52.037 -0.187 0.000 0.689 60 A CB -0.596 18.259 19.000 -0.242 0.000 0.787 60 A HN 0.608 nan 8.150 nan 0.000 0.465 61 Y N -0.805 119.543 120.300 0.080 0.000 2.481 61 Y HA 0.465 5.013 4.550 -0.003 0.000 0.258 61 Y C 1.653 177.544 175.900 -0.014 0.000 1.103 61 Y CA -0.429 57.722 58.100 0.085 0.000 1.287 61 Y CB -0.271 38.297 38.460 0.180 0.000 1.108 61 Y HN 0.272 nan 8.280 nan 0.000 0.529 62 A N 0.714 123.492 122.820 -0.070 0.000 2.587 62 A HA -0.076 4.242 4.320 -0.003 0.000 0.233 62 A C 1.304 178.755 177.584 -0.222 0.000 1.049 62 A CA 0.124 51.900 52.037 -0.435 0.000 0.754 62 A CB 0.269 18.938 19.000 -0.551 0.000 0.977 62 A HN 0.363 nan 8.150 nan 0.000 0.509 63 K N 0.110 120.378 120.400 -0.221 0.000 2.418 63 K HA 0.056 4.374 4.320 -0.003 0.000 0.195 63 K C -0.289 176.255 176.600 -0.093 0.000 1.035 63 K CA 1.267 57.492 56.287 -0.103 0.000 1.003 63 K CB 0.089 32.553 32.500 -0.060 0.000 0.793 63 K HN 0.963 nan 8.250 nan 0.000 0.494 64 D N -2.420 117.904 120.400 -0.128 0.000 2.732 64 D HA 0.081 4.718 4.640 -0.003 0.000 0.229 64 D C 0.487 176.743 176.300 -0.074 0.000 1.152 64 D CA -0.778 53.180 54.000 -0.071 0.000 0.854 64 D CB 0.979 41.762 40.800 -0.029 0.000 1.590 64 D HN -0.194 nan 8.370 nan 0.000 0.468 65 L N 2.108 123.313 121.223 -0.030 0.000 2.043 65 L HA -0.119 4.219 4.340 -0.003 0.000 0.212 65 L C 1.824 178.707 176.870 0.020 0.000 1.075 65 L CA 1.667 56.495 54.840 -0.020 0.000 0.752 65 L CB -0.877 41.179 42.059 -0.004 0.000 0.891 65 L HN 0.755 nan 8.230 nan 0.000 0.432 66 Y N -0.368 119.880 120.300 -0.086 0.000 2.114 66 Y HA -0.367 4.181 4.550 -0.003 0.000 0.282 66 Y C 2.256 178.093 175.900 -0.106 0.000 1.165 66 Y CA 2.166 60.218 58.100 -0.081 0.000 1.148 66 Y CB -0.299 38.119 38.460 -0.069 0.000 0.972 66 Y HN 0.248 nan 8.280 nan 0.000 0.504 67 T N -0.499 113.848 114.554 -0.345 0.000 2.777 67 T HA -0.161 4.187 4.350 -0.003 0.000 0.266 67 T C 1.639 176.133 174.700 -0.344 0.000 1.040 67 T CA 1.781 63.580 62.100 -0.501 0.000 1.141 67 T CB -0.594 67.976 68.868 -0.496 0.000 0.868 67 T HN 0.424 nan 8.240 nan 0.000 0.444 68 T N 1.287 115.697 114.554 -0.240 0.000 2.737 68 T HA -0.109 4.239 4.350 -0.003 0.000 0.269 68 T C 2.208 176.817 174.700 -0.151 0.000 1.040 68 T CA 1.414 63.410 62.100 -0.174 0.000 1.142 68 T CB -0.826 67.967 68.868 -0.125 0.000 0.861 68 T HN 0.546 nan 8.240 nan 0.000 0.456 69 G N 1.992 110.714 108.800 -0.130 0.000 2.421 69 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.216 69 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.216 69 G C 1.091 175.899 174.900 -0.154 0.000 1.171 69 G CA 0.176 45.224 45.100 -0.087 0.000 0.775 69 G HN 0.280 nan 8.290 nan 0.000 0.543 73 S N 0.149 115.811 115.700 -0.064 0.000 2.354 73 S HA -0.253 4.215 4.470 -0.003 0.000 0.219 73 S C 1.729 176.417 174.600 0.147 0.000 1.035 73 S CA 2.242 60.459 58.200 0.028 0.000 1.037 73 S CB -0.727 62.476 63.200 0.004 0.000 0.956 73 S HN 0.724 nan 8.310 nan 0.000 0.428 74 H N 0.723 119.813 119.070 0.033 0.000 2.353 74 H HA -0.104 4.450 4.556 -0.003 0.000 0.298 74 H C 2.526 177.911 175.328 0.095 0.000 1.103 74 H CA 0.909 56.996 56.048 0.065 0.000 1.293 74 H CB -0.338 29.465 29.762 0.068 0.000 1.372 74 H HN 0.556 nan 8.280 nan 0.000 0.501 75 A N 1.106 124.025 122.820 0.166 0.000 1.892 75 A HA -0.327 3.991 4.320 -0.003 0.000 0.218 75 A C 2.282 179.949 177.584 0.139 0.000 1.188 75 A CA 2.134 54.227 52.037 0.093 0.000 0.631 75 A CB -0.801 18.204 19.000 0.008 0.000 0.822 75 A HN 0.529 nan 8.150 nan 0.000 0.447 76 Q N -0.772 119.113 119.800 0.141 0.000 2.119 76 Q HA -0.038 4.300 4.340 -0.003 0.000 0.201 76 Q C 2.021 178.191 176.000 0.284 0.000 0.972 76 Q CA 1.560 57.480 55.803 0.194 0.000 0.847 76 Q CB -0.583 28.241 28.738 0.144 0.000 0.903 76 Q HN 0.572 nan 8.270 nan 0.000 0.433 77 G N -0.019 108.940 108.800 0.266 0.000 2.514 77 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.217 77 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.217 77 G C 1.381 176.463 174.900 0.304 0.000 1.198 77 G CA 1.400 46.688 45.100 0.313 0.000 0.780 77 G HN 0.417 nan 8.290 nan 0.000 0.565 78 T N 0.140 114.861 114.554 0.277 0.000 2.721 78 T HA -0.277 4.071 4.350 -0.003 0.000 0.268 78 T C 1.930 176.750 174.700 0.200 0.000 1.038 78 T CA 1.737 63.989 62.100 0.253 0.000 1.145 78 T CB -0.366 68.653 68.868 0.252 0.000 0.858 78 T HN 0.447 nan 8.240 nan 0.000 0.459 79 Y N 1.969 122.340 120.300 0.118 0.000 2.145 79 Y HA -0.117 4.431 4.550 -0.003 0.000 0.286 79 Y C 2.223 178.183 175.900 0.101 0.000 1.145 79 Y CA 1.440 59.587 58.100 0.080 0.000 1.148 79 Y CB -0.430 38.062 38.460 0.053 0.000 0.981 79 Y HN 0.296 nan 8.280 nan 0.000 0.507 80 E N 0.336 120.449 120.200 -0.144 0.000 2.110 80 E HA -0.200 4.148 4.350 -0.003 0.000 0.193 80 E C 2.393 178.928 176.600 -0.109 0.000 0.988 80 E CA 0.967 57.247 56.400 -0.200 0.000 0.804 80 E CB -0.348 29.397 29.700 0.076 0.000 0.745 80 E HN 0.601 nan 8.360 nan 0.000 0.458 81 A N 1.681 124.536 122.820 0.059 0.000 1.865 81 A HA -0.197 4.121 4.320 -0.003 0.000 0.217 81 A C 1.504 179.117 177.584 0.048 0.000 1.191 81 A CA 1.259 53.372 52.037 0.127 0.000 0.623 81 A CB -0.491 18.666 19.000 0.262 0.000 0.826 81 A HN 0.244 nan 8.150 nan 0.000 0.444 85 L N -0.010 121.338 121.223 0.209 0.000 2.362 85 L HA 0.299 4.637 4.340 -0.003 0.000 0.219 85 L C 2.324 179.407 176.870 0.356 0.000 1.134 85 L CA 3.106 58.157 54.840 0.352 0.000 0.807 85 L CB -2.696 39.464 42.059 0.169 0.000 0.927 85 L HN 1.387 nan 8.230 nan 0.000 0.447 86 H N -1.819 117.367 119.070 0.193 0.000 2.551 86 H HA 0.589 5.143 4.556 -0.003 0.000 0.271 86 H C 2.335 177.746 175.328 0.138 0.000 0.984 86 H CA 1.786 57.922 56.048 0.147 0.000 1.164 86 H CB -0.243 29.558 29.762 0.064 0.000 1.437 86 H HN 0.810 nan 8.280 nan 0.000 0.550 87 R N 1.123 121.709 120.500 0.144 0.000 2.056 87 R HA 0.037 4.375 4.340 -0.003 0.000 0.215 87 R C 2.188 178.535 176.300 0.078 0.000 1.205 87 R CA 1.213 57.364 56.100 0.086 0.000 1.020 87 R CB -0.884 29.444 30.300 0.047 0.000 0.911 87 R HN 0.778 nan 8.270 nan 0.000 0.451 88 E N 0.387 120.625 120.200 0.063 0.000 1.999 88 E HA -0.102 4.246 4.350 -0.003 0.000 0.194 88 E C 1.806 178.375 176.600 -0.052 0.000 0.995 88 E CA 1.205 57.549 56.400 -0.093 0.000 0.825 88 E CB -0.554 28.939 29.700 -0.345 0.000 0.777 88 E HN 0.447 nan 8.360 nan 0.000 0.459 89 F N 1.847 121.899 119.950 0.169 0.000 2.529 89 F HA -0.039 4.486 4.527 -0.003 0.000 0.297 89 F C 2.350 178.249 175.800 0.166 0.000 1.114 89 F CA 0.619 58.755 58.000 0.226 0.000 1.467 89 F CB -0.593 38.609 39.000 0.337 0.000 1.096 89 F HN 0.151 nan 8.300 nan 0.000 0.586 90 A N 0.845 123.821 122.820 0.260 0.000 1.825 90 A HA -0.134 4.184 4.320 -0.003 0.000 0.214 90 A C 2.317 179.981 177.584 0.134 0.000 1.206 90 A CA 2.134 54.274 52.037 0.171 0.000 0.609 90 A CB -1.352 17.719 19.000 0.118 0.000 0.851 90 A HN 0.344 nan 8.150 nan 0.000 0.445 91 E N -0.170 120.087 120.200 0.094 0.000 2.077 91 E HA -0.070 4.278 4.350 -0.003 0.000 0.193 91 E C 1.850 178.501 176.600 0.084 0.000 0.989 91 E CA 1.461 57.903 56.400 0.070 0.000 0.800 91 E CB -0.935 28.788 29.700 0.039 0.000 0.746 91 E HN 0.589 nan 8.360 nan 0.000 0.452 92 L N -1.180 120.100 121.223 0.095 0.000 2.552 92 L HA 0.143 4.481 4.340 -0.003 0.000 0.227 92 L C 1.912 178.898 176.870 0.193 0.000 1.146 92 L CA 0.291 55.200 54.840 0.116 0.000 0.858 92 L CB 0.352 42.455 42.059 0.074 0.000 0.969 92 L HN 0.240 nan 8.230 nan 0.000 0.451 93 L N -1.157 120.202 121.223 0.226 0.000 2.966 93 L HA 0.313 4.651 4.340 -0.003 0.000 0.262 93 L C 1.198 178.172 176.870 0.173 0.000 1.165 93 L CA 1.196 56.189 54.840 0.255 0.000 0.978 93 L CB -0.184 42.085 42.059 0.351 0.000 1.337 93 L HN 0.270 nan 8.230 nan 0.000 0.563 94 E N 0.229 120.510 120.200 0.134 0.000 3.045 94 E HA -0.311 4.037 4.350 -0.003 0.000 0.350 94 E C 0.736 177.393 176.600 0.095 0.000 1.445 94 E CA 1.274 57.734 56.400 0.100 0.000 1.442 94 E CB -1.766 27.987 29.700 0.089 0.000 1.762 94 E HN 0.433 nan 8.360 nan 0.000 0.524 95 I N -1.209 119.412 120.570 0.086 0.000 8.913 95 I HA 0.039 4.207 4.170 -0.003 0.000 0.213 95 I C 0.330 176.484 176.117 0.062 0.000 1.865 95 I CA 0.730 62.075 61.300 0.075 0.000 2.037 95 I CB -0.715 37.328 38.000 0.072 0.000 3.921 95 I HN 1.846 nan 8.210 nan 0.000 0.169 96 S N 1.626 117.361 115.700 0.057 0.000 2.704 96 S HA 0.709 5.177 4.470 -0.003 0.000 0.296 96 S C 0.237 174.865 174.600 0.047 0.000 1.138 96 S CA -0.091 58.138 58.200 0.050 0.000 0.875 96 S CB 2.024 65.253 63.200 0.049 0.000 1.151 96 S HN 0.832 nan 8.310 nan 0.000 0.500 97 E N 0.005 120.230 120.200 0.042 0.000 2.435 97 E HA 0.105 4.453 4.350 -0.003 0.000 0.195 97 E C 1.298 177.925 176.600 0.044 0.000 1.029 97 E CA 0.805 57.229 56.400 0.039 0.000 0.865 97 E CB -0.236 29.484 29.700 0.034 0.000 0.833 97 E HN 0.718 nan 8.360 nan 0.000 0.510 98 E N 0.756 120.983 120.200 0.045 0.000 2.072 98 E HA -0.148 4.200 4.350 -0.003 0.000 0.190 98 E C 1.647 178.282 176.600 0.059 0.000 0.982 98 E CA 1.097 57.524 56.400 0.046 0.000 0.803 98 E CB 0.129 29.855 29.700 0.042 0.000 0.755 98 E HN 0.428 nan 8.360 nan 0.000 0.453 99 E N -0.172 120.069 120.200 0.068 0.000 2.028 99 E HA -0.205 4.143 4.350 -0.003 0.000 0.190 99 E C 2.485 179.154 176.600 0.116 0.000 0.984 99 E CA 1.126 57.582 56.400 0.094 0.000 0.800 99 E CB -0.388 29.371 29.700 0.097 0.000 0.758 99 E HN 0.167 nan 8.360 nan 0.000 0.448 100 R N 1.406 121.957 120.500 0.085 0.000 2.165 100 R HA -0.298 4.040 4.340 -0.003 0.000 0.254 100 R C 2.396 178.759 176.300 0.105 0.000 1.153 100 R CA 3.045 59.189 56.100 0.074 0.000 0.971 100 R CB -2.063 28.262 30.300 0.041 0.000 0.878 100 R HN 0.355 nan 8.270 nan 0.000 0.449 101 K N -0.421 120.030 120.400 0.084 0.000 2.097 101 K HA 0.436 4.754 4.320 -0.003 0.000 0.205 101 K C 2.399 179.049 176.600 0.084 0.000 1.050 101 K CA 1.553 57.885 56.287 0.075 0.000 0.938 101 K CB -0.648 31.884 32.500 0.052 0.000 0.718 101 K HN 1.026 nan 8.250 nan 0.000 0.442 102 A N -0.366 122.508 122.820 0.090 0.000 2.337 102 A HA 0.489 4.807 4.320 -0.003 0.000 0.227 102 A C 0.386 178.017 177.584 0.079 0.000 1.259 102 A CA -0.584 51.492 52.037 0.066 0.000 0.870 102 A CB -0.603 18.426 19.000 0.049 0.000 0.927 102 A HN 0.527 nan 8.150 nan 0.000 0.497 103 F N 1.273 121.220 119.950 -0.005 0.000 2.459 103 F HA 0.460 4.985 4.527 -0.004 0.000 0.346 103 F C 0.012 175.790 175.800 -0.036 0.000 1.128 103 F CA 0.213 58.199 58.000 -0.022 0.000 1.268 103 F CB 0.704 39.692 39.000 -0.020 0.000 1.161 103 F HN -0.117 nan 8.300 nan 0.000 0.583 104 K N 6.738 126.333 120.400 -1.343 0.000 2.553 104 K HA 0.302 4.620 4.320 -0.003 0.000 0.250 104 K C -2.840 172.985 176.600 -1.291 0.000 0.953 104 K CA -1.752 53.962 56.287 -0.955 0.000 0.800 104 K CB 1.951 34.193 32.500 -0.429 0.000 1.243 104 K HN 0.355 nan 8.250 nan 0.000 0.435 105 P HA 0.027 nan 4.420 nan 0.000 0.271 105 P C -0.044 177.193 177.300 -0.105 0.000 1.218 105 P CA -0.139 62.569 63.100 -0.653 0.000 0.780 105 P CB 0.720 31.768 31.700 -1.087 0.000 0.901 106 S N 2.290 117.941 115.700 -0.082 0.000 2.617 106 S HA 0.299 4.767 4.470 -0.003 0.000 0.269 106 S C -1.488 172.979 174.600 -0.222 0.000 1.292 106 S CA -1.180 56.957 58.200 -0.105 0.000 1.010 106 S CB 0.322 63.443 63.200 -0.131 0.000 0.944 106 S HN 0.307 nan 8.310 nan 0.000 0.536 107 P HA -0.185 nan 4.420 nan 0.000 0.216 107 P C 1.464 178.667 177.300 -0.161 0.000 1.167 107 P CA 1.953 64.509 63.100 -0.905 0.000 0.914 107 P CB -0.819 30.248 31.700 -1.055 0.000 0.793 108 T N 0.511 115.009 114.554 -0.093 0.000 2.607 108 T HA -0.194 4.154 4.350 -0.003 0.000 0.267 108 T C 2.085 176.937 174.700 0.253 0.000 1.049 108 T CA 2.210 64.373 62.100 0.106 0.000 1.162 108 T CB -1.205 67.698 68.868 0.058 0.000 0.863 108 T HN 0.141 nan 8.240 nan 0.000 0.424 109 A N 0.674 123.673 122.820 0.299 0.000 1.873 109 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 109 A C 2.134 179.980 177.584 0.436 0.000 1.193 109 A CA 2.172 54.512 52.037 0.505 0.000 0.629 109 A CB -1.305 17.995 19.000 0.500 0.000 0.826 109 A HN 0.604 nan 8.150 nan 0.000 0.447 110 Y N 1.688 122.159 120.300 0.284 0.000 2.165 110 Y HA -0.246 4.302 4.550 -0.004 0.000 0.286 110 Y C 2.786 178.792 175.900 0.176 0.000 1.155 110 Y CA 2.007 60.280 58.100 0.289 0.000 1.164 110 Y CB -0.331 38.332 38.460 0.339 0.000 0.978 110 Y HN 0.353 nan 8.280 nan 0.000 0.513 111 S N -0.662 115.139 115.700 0.167 0.000 2.383 111 S HA -0.192 4.276 4.470 -0.003 0.000 0.227 111 S C 1.737 176.138 174.600 -0.331 0.000 1.026 111 S CA 1.074 59.292 58.200 0.029 0.000 0.981 111 S CB -0.871 62.474 63.200 0.241 0.000 0.818 111 S HN 0.596 nan 8.310 nan 0.000 0.472 112 Y N 3.561 123.514 120.300 -0.579 0.000 2.114 112 Y HA -0.190 4.358 4.550 -0.003 0.000 0.284 112 Y C 2.854 178.514 175.900 -0.400 0.000 1.143 112 Y CA 1.641 59.237 58.100 -0.839 0.000 1.135 112 Y CB -1.476 36.760 38.460 -0.373 0.000 0.980 112 Y HN 0.434 nan 8.280 nan 0.000 0.499 113 T N -2.600 111.829 114.554 -0.208 0.000 2.833 113 T HA -0.150 4.198 4.350 -0.003 0.000 0.269 113 T C 2.173 176.683 174.700 -0.317 0.000 1.054 113 T CA 1.580 63.454 62.100 -0.376 0.000 1.135 113 T CB -0.831 67.833 68.868 -0.339 0.000 0.869 113 T HN 0.249 nan 8.240 nan 0.000 0.466 114 S N 0.658 116.198 115.700 -0.267 0.000 2.382 114 S HA -0.035 4.433 4.470 -0.003 0.000 0.228 114 S C 1.077 175.629 174.600 -0.080 0.000 1.027 114 S CA 0.856 58.953 58.200 -0.172 0.000 0.991 114 S CB -0.574 62.495 63.200 -0.219 0.000 0.823 114 S HN 0.874 nan 8.310 nan 0.000 0.469 118 R N 1.313 121.758 120.500 -0.093 0.000 2.091 118 R HA -0.157 4.181 4.340 -0.003 0.000 0.238 118 R C 2.072 178.286 176.300 -0.144 0.000 1.136 118 R CA 2.231 58.277 56.100 -0.091 0.000 0.959 118 R CB -0.063 30.218 30.300 -0.032 0.000 0.856 118 R HN 0.411 nan 8.270 nan 0.000 0.437 119 S N -0.187 115.380 115.700 -0.222 0.000 2.356 119 S HA -0.111 4.357 4.470 -0.003 0.000 0.223 119 S C 2.078 176.538 174.600 -0.233 0.000 1.032 119 S CA 1.367 59.442 58.200 -0.209 0.000 1.005 119 S CB -0.757 62.292 63.200 -0.251 0.000 0.867 119 S HN 0.165 nan 8.310 nan 0.000 0.449 120 V N 2.138 121.883 119.914 -0.282 0.000 2.313 120 V HA -0.221 3.897 4.120 -0.003 0.000 0.253 120 V C 2.577 178.440 176.094 -0.384 0.000 1.070 120 V CA 1.955 64.031 62.300 -0.374 0.000 1.057 120 V CB -1.140 30.334 31.823 -0.582 0.000 0.653 120 V HN 0.371 nan 8.190 nan 0.000 0.450 121 L N 1.172 122.231 121.223 -0.273 0.000 2.051 121 L HA -0.225 4.113 4.340 -0.003 0.000 0.214 121 L C 2.771 179.527 176.870 -0.191 0.000 1.076 121 L CA 2.510 57.232 54.840 -0.197 0.000 0.758 121 L CB -0.960 41.024 42.059 -0.126 0.000 0.890 121 L HN 0.633 nan 8.230 nan 0.000 0.433 122 S N -0.843 114.742 115.700 -0.192 0.000 2.440 122 S HA -0.049 4.419 4.470 -0.003 0.000 0.238 122 S C 1.735 176.197 174.600 -0.230 0.000 1.010 122 S CA 0.780 58.884 58.200 -0.160 0.000 0.972 122 S CB -0.880 62.248 63.200 -0.121 0.000 0.774 122 S HN 0.686 nan 8.310 nan 0.000 0.501 123 G N 1.528 110.060 108.800 -0.447 0.000 2.168 123 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.257 123 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.257 123 G C -0.121 174.491 174.900 -0.480 0.000 0.997 123 G CA 0.310 44.968 45.100 -0.738 0.000 0.708 123 G HN 0.760 nan 8.290 nan 0.000 0.520 124 N N -0.291 118.233 118.700 -0.294 0.000 2.446 124 N HA 0.405 5.142 4.740 -0.003 0.000 0.265 124 N C 1.016 176.527 175.510 0.002 0.000 0.975 124 N CA -0.597 52.407 53.050 -0.077 0.000 0.928 124 N CB 0.806 39.267 38.487 -0.043 0.000 1.160 124 N HN -0.006 nan 8.380 nan 0.000 0.495 125 F N 4.841 124.784 119.950 -0.012 0.000 2.065 125 F HA -0.204 4.322 4.527 -0.003 0.000 0.298 125 F C 2.088 177.922 175.800 0.057 0.000 1.112 125 F CA 2.234 60.261 58.000 0.044 0.000 1.212 125 F CB -0.486 38.557 39.000 0.071 0.000 0.975 125 F HN 0.659 nan 8.300 nan 0.000 0.476 126 A N 0.284 123.135 122.820 0.051 0.000 1.859 126 A HA -0.306 4.012 4.320 -0.003 0.000 0.218 126 A C 2.158 179.743 177.584 0.002 0.000 1.209 126 A CA 2.265 54.307 52.037 0.008 0.000 0.639 126 A CB -1.303 17.745 19.000 0.081 0.000 0.835 126 A HN 0.590 nan 8.150 nan 0.000 0.450 127 E N -0.580 119.630 120.200 0.017 0.000 2.130 127 E HA -0.201 4.147 4.350 -0.003 0.000 0.196 127 E C 1.956 178.530 176.600 -0.044 0.000 0.998 127 E CA 1.346 57.762 56.400 0.026 0.000 0.806 127 E CB -0.360 29.339 29.700 -0.002 0.000 0.738 127 E HN 0.737 nan 8.360 nan 0.000 0.459 128 I N 0.469 120.959 120.570 -0.133 0.000 2.202 128 I HA -0.246 3.922 4.170 -0.003 0.000 0.242 128 I C 2.486 178.483 176.117 -0.200 0.000 1.091 128 I CA 0.571 61.764 61.300 -0.180 0.000 1.368 128 I CB -0.169 37.733 38.000 -0.164 0.000 1.058 128 I HN 0.130 nan 8.210 nan 0.000 0.410 129 L N 1.363 122.398 121.223 -0.313 0.000 2.083 129 L HA -0.127 4.211 4.340 -0.003 0.000 0.209 129 L C 2.576 179.384 176.870 -0.103 0.000 1.083 129 L CA 1.920 56.596 54.840 -0.272 0.000 0.752 129 L CB -0.711 41.068 42.059 -0.467 0.000 0.899 129 L HN 0.187 nan 8.230 nan 0.000 0.433 130 A N -0.746 122.079 122.820 0.009 0.000 2.032 130 A HA -0.132 4.186 4.320 -0.003 0.000 0.221 130 A C 2.296 179.972 177.584 0.153 0.000 1.165 130 A CA 1.689 53.789 52.037 0.105 0.000 0.645 130 A CB -0.897 18.328 19.000 0.374 0.000 0.807 130 A HN 0.539 nan 8.150 nan 0.000 0.453 131 A N -1.357 121.503 122.820 0.066 0.000 2.178 131 A HA 0.414 4.732 4.320 -0.003 0.000 0.211 131 A C 1.862 179.490 177.584 0.073 0.000 1.157 131 A CA 0.621 52.703 52.037 0.075 0.000 0.780 131 A CB -0.203 18.709 19.000 -0.146 0.000 0.828 131 A HN 0.431 nan 8.150 nan 0.000 0.476 132 L N -1.456 119.796 121.223 0.049 0.000 2.357 132 L HA 0.089 4.426 4.340 -0.003 0.000 0.211 132 L C 2.207 179.254 176.870 0.295 0.000 1.075 132 L CA 0.059 54.971 54.840 0.121 0.000 0.830 132 L CB -0.313 41.755 42.059 0.016 0.000 0.996 132 L HN 0.341 nan 8.230 nan 0.000 0.467 133 L N 1.280 122.675 121.223 0.287 0.000 1.978 133 L HA -0.168 4.170 4.340 -0.003 0.000 0.218 133 L C -0.462 176.698 176.870 0.483 0.000 1.075 133 L CA 2.498 57.591 54.840 0.422 0.000 0.767 133 L CB -1.511 40.700 42.059 0.254 0.000 0.890 133 L HN 0.065 nan 8.230 nan 0.000 0.434 134 P HA -0.243 nan 4.420 nan 0.000 0.218 134 P C 2.129 179.494 177.300 0.107 0.000 1.154 134 P CA 2.009 65.153 63.100 0.073 0.000 0.872 134 P CB -0.326 31.191 31.700 -0.305 0.000 0.790 135 C N -2.522 116.814 119.300 0.059 0.000 2.413 135 C HA -0.204 4.254 4.460 -0.003 0.000 0.276 135 C C 2.336 177.280 174.990 -0.075 0.000 1.236 135 C CA 0.882 59.800 59.018 -0.166 0.000 1.735 135 C CB -1.888 25.602 27.740 -0.417 0.000 2.031 135 C HN 0.100 nan 8.230 nan 0.000 0.474 136 Y N -0.439 119.918 120.300 0.096 0.000 2.232 136 Y HA -0.086 4.461 4.550 -0.004 0.000 0.256 136 Y C 2.401 178.511 175.900 0.350 0.000 1.061 136 Y CA 2.206 60.367 58.100 0.102 0.000 1.059 136 Y CB -1.566 36.911 38.460 0.028 0.000 1.011 136 Y HN 0.436 nan 8.280 nan 0.000 0.472 137 W N 1.061 122.614 121.300 0.422 0.000 2.286 137 W HA -0.355 4.304 4.660 -0.003 0.000 0.341 137 W C 2.480 179.271 176.519 0.453 0.000 1.359 137 W CA 2.156 59.800 57.345 0.499 0.000 1.269 137 W CB -1.242 28.612 29.460 0.657 0.000 1.123 137 W HN 0.303 nan 8.180 nan 0.000 0.467 138 L N -0.683 120.726 121.223 0.311 0.000 2.187 138 L HA -0.294 4.044 4.340 -0.003 0.000 0.213 138 L C 2.487 179.440 176.870 0.137 0.000 1.100 138 L CA 1.707 56.358 54.840 -0.315 0.000 0.765 138 L CB -0.719 40.868 42.059 -0.785 0.000 0.904 138 L HN -0.007 nan 8.230 nan 0.000 0.437 139 Y N -1.259 119.148 120.300 0.178 0.000 2.153 139 Y HA -0.283 4.265 4.550 -0.003 0.000 0.289 139 Y C 2.402 178.514 175.900 0.353 0.000 1.127 139 Y CA 1.647 59.865 58.100 0.196 0.000 1.131 139 Y CB -0.890 37.607 38.460 0.062 0.000 0.995 139 Y HN 0.274 nan 8.280 nan 0.000 0.505 140 Y N 1.357 122.048 120.300 0.651 0.000 1.956 140 Y HA -0.380 4.168 4.550 -0.003 0.000 0.258 140 Y C 2.272 178.426 175.900 0.423 0.000 1.152 140 Y CA 2.276 60.749 58.100 0.622 0.000 1.093 140 Y CB -1.067 37.777 38.460 0.639 0.000 0.945 140 Y HN 0.244 nan 8.280 nan 0.000 0.488 141 E N -0.428 119.813 120.200 0.069 0.000 2.086 141 E HA -0.288 4.060 4.350 -0.003 0.000 0.205 141 E C 2.248 178.892 176.600 0.073 0.000 1.027 141 E CA 2.343 58.698 56.400 -0.075 0.000 0.830 141 E CB -0.553 29.269 29.700 0.204 0.000 0.751 141 E HN 0.413 nan 8.360 nan 0.000 0.456 142 V N 0.547 120.601 119.914 0.234 0.000 2.278 142 V HA -0.298 3.820 4.120 -0.003 0.000 0.251 142 V C 2.299 178.485 176.094 0.152 0.000 1.062 142 V CA 2.177 64.624 62.300 0.245 0.000 1.038 142 V CB -0.992 30.942 31.823 0.184 0.000 0.646 142 V HN 0.493 nan 8.190 nan 0.000 0.447 143 G N -1.195 107.690 108.800 0.141 0.000 2.422 143 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.218 143 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.218 143 G C 1.452 176.431 174.900 0.131 0.000 1.140 143 G CA 0.852 46.038 45.100 0.143 0.000 0.775 143 G HN 0.524 nan 8.290 nan 0.000 0.545 144 E N 1.203 121.434 120.200 0.053 0.000 2.118 144 E HA -0.150 4.198 4.350 -0.003 0.000 0.195 144 E C 2.331 178.983 176.600 0.087 0.000 0.992 144 E CA 1.302 57.707 56.400 0.009 0.000 0.804 144 E CB -0.021 29.530 29.700 -0.247 0.000 0.741 144 E HN 0.556 nan 8.360 nan 0.000 0.458 145 K N -0.210 120.209 120.400 0.031 0.000 2.417 145 K HA 0.053 4.371 4.320 -0.003 0.000 0.196 145 K C 1.015 177.664 176.600 0.080 0.000 1.023 145 K CA 0.258 56.543 56.287 -0.002 0.000 1.122 145 K CB 0.392 32.814 32.500 -0.130 0.000 0.850 145 K HN 0.223 nan 8.250 nan 0.000 0.521 146 L N 0.356 121.665 121.223 0.143 0.000 2.731 146 L HA 0.161 4.499 4.340 -0.003 0.000 0.240 146 L C 1.410 178.384 176.870 0.173 0.000 1.120 146 L CA -0.176 54.755 54.840 0.151 0.000 0.913 146 L CB 0.152 42.318 42.059 0.178 0.000 1.213 146 L HN 0.005 nan 8.230 nan 0.000 0.515 147 L N -0.563 120.789 121.223 0.214 0.000 2.622 147 L HA -0.069 4.269 4.340 -0.003 0.000 0.233 147 L C 1.871 178.725 176.870 -0.026 0.000 1.156 147 L CA 1.669 56.585 54.840 0.126 0.000 0.866 147 L CB -0.652 41.489 42.059 0.137 0.000 0.980 147 L HN 0.315 nan 8.230 nan 0.000 0.448 148 H N -3.607 115.486 119.070 0.039 0.000 3.091 148 H HA 0.235 4.789 4.556 -0.003 0.000 0.249 148 H C 0.765 176.107 175.328 0.024 0.000 0.985 148 H CA -0.042 56.022 56.048 0.027 0.000 1.177 148 H CB 0.158 29.929 29.762 0.015 0.000 1.456 148 H HN 0.200 nan 8.280 nan 0.000 0.467 149 C N 2.438 121.830 119.300 0.152 0.000 2.676 149 C HA 0.077 4.535 4.460 -0.003 0.000 0.416 149 C C 0.920 175.950 174.990 0.066 0.000 1.299 149 C CA -0.238 58.834 59.018 0.089 0.000 2.048 149 C CB 0.045 27.831 27.740 0.076 0.000 2.713 149 C HN 0.482 nan 8.230 nan 0.000 0.624 150 D N 2.638 123.062 120.400 0.041 0.000 2.472 150 D HA 0.313 4.951 4.640 -0.003 0.000 0.234 150 D C -0.818 175.488 176.300 0.010 0.000 1.088 150 D CA -1.332 52.681 54.000 0.022 0.000 0.882 150 D CB 0.862 41.665 40.800 0.005 0.000 1.037 150 D HN 0.323 nan 8.370 nan 0.000 0.520 151 P HA 0.120 nan 4.420 nan 0.000 0.213 151 P C 1.015 178.273 177.300 -0.069 0.000 1.169 151 P CA 1.726 64.826 63.100 0.001 0.000 0.885 151 P CB 0.337 32.080 31.700 0.071 0.000 0.779 152 G N -1.601 107.147 108.800 -0.086 0.000 2.376 152 G HA2 -0.153 3.804 3.960 -0.003 0.000 0.208 152 G HA3 -0.153 3.804 3.960 -0.003 0.000 0.208 152 G C 0.267 175.006 174.900 -0.269 0.000 1.032 152 G CA -0.286 44.706 45.100 -0.179 0.000 0.641 152 G HN 0.440 nan 8.290 nan 0.000 0.503 153 H N 2.368 121.311 119.070 -0.211 0.000 2.782 153 H HA 0.287 4.841 4.556 -0.004 0.000 0.285 153 H C -1.361 173.904 175.328 -0.104 0.000 1.093 153 H CA -0.844 55.055 56.048 -0.248 0.000 1.410 153 H CB 1.635 31.055 29.762 -0.569 0.000 1.439 153 H HN 0.136 nan 8.280 nan 0.000 0.469 154 P HA -0.228 nan 4.420 nan 0.000 0.218 154 P C 1.827 179.181 177.300 0.089 0.000 1.154 154 P CA 1.044 64.161 63.100 0.028 0.000 0.872 154 P CB 0.256 31.945 31.700 -0.017 0.000 0.790 155 I N -2.661 117.987 120.570 0.130 0.000 2.381 155 I HA -0.321 3.847 4.170 -0.003 0.000 0.255 155 I C 1.549 177.926 176.117 0.433 0.000 1.140 155 I CA 1.804 63.243 61.300 0.233 0.000 1.404 155 I CB -0.097 38.057 38.000 0.257 0.000 1.075 155 I HN -0.059 nan 8.210 nan 0.000 0.433 156 Y N 0.830 121.119 120.300 -0.018 0.000 2.343 156 Y HA -0.051 4.497 4.550 -0.004 0.000 0.294 156 Y C 2.685 178.689 175.900 0.173 0.000 1.122 156 Y CA 0.712 58.801 58.100 -0.019 0.000 1.173 156 Y CB -0.922 37.465 38.460 -0.121 0.000 1.077 156 Y HN 0.303 nan 8.280 nan 0.000 0.542 157 Q N 0.608 120.573 119.800 0.276 0.000 2.046 157 Q HA -0.166 4.172 4.340 -0.003 0.000 0.200 157 Q C 1.806 177.919 176.000 0.188 0.000 0.975 157 Q CA 1.230 57.146 55.803 0.189 0.000 0.836 157 Q CB -0.542 28.255 28.738 0.098 0.000 0.896 157 Q HN 0.387 nan 8.270 nan 0.000 0.428 158 K N 0.419 120.917 120.400 0.163 0.000 2.059 158 K HA -0.222 4.096 4.320 -0.003 0.000 0.212 158 K C 1.731 178.517 176.600 0.309 0.000 1.050 158 K CA 1.932 58.285 56.287 0.109 0.000 0.927 158 K CB -0.364 32.047 32.500 -0.148 0.000 0.714 158 K HN 0.292 nan 8.250 nan 0.000 0.447 159 W N 1.749 123.290 121.300 0.402 0.000 2.354 159 W HA -0.154 4.504 4.660 -0.004 0.000 0.315 159 W C 1.809 178.410 176.519 0.137 0.000 1.206 159 W CA 1.434 59.004 57.345 0.373 0.000 1.290 159 W CB -0.306 29.339 29.460 0.308 0.000 1.152 159 W HN -0.053 nan 8.180 nan 0.000 0.489 160 I N 0.169 120.923 120.570 0.306 0.000 2.113 160 I HA -0.234 3.934 4.170 -0.003 0.000 0.238 160 I C 2.575 178.686 176.117 -0.010 0.000 1.070 160 I CA 1.694 63.081 61.300 0.144 0.000 1.332 160 I CB -1.530 36.601 38.000 0.219 0.000 1.044 160 I HN 0.154 nan 8.210 nan 0.000 0.402 161 G N 0.189 109.000 108.800 0.019 0.000 2.516 161 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.221 161 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.221 161 G C 1.547 176.399 174.900 -0.080 0.000 1.107 161 G CA 1.436 46.531 45.100 -0.008 0.000 0.747 161 G HN 0.363 nan 8.290 nan 0.000 0.567 162 T N -0.388 114.023 114.554 -0.239 0.000 2.937 162 T HA 0.000 4.348 4.350 -0.003 0.000 0.260 162 T C 1.691 176.053 174.700 -0.564 0.000 1.051 162 T CA 0.670 62.517 62.100 -0.422 0.000 1.141 162 T CB -0.174 68.295 68.868 -0.666 0.000 0.879 162 T HN 0.347 nan 8.240 nan 0.000 0.459 163 Y N 0.878 120.934 120.300 -0.406 0.000 2.466 163 Y HA 0.442 4.990 4.550 -0.003 0.000 0.272 163 Y C 2.246 178.136 175.900 -0.017 0.000 1.169 163 Y CA -0.787 56.921 58.100 -0.653 0.000 1.285 163 Y CB -0.212 37.764 38.460 -0.808 0.000 1.078 163 Y HN 0.259 nan 8.280 nan 0.000 0.523 164 G N -0.710 108.187 108.800 0.162 0.000 2.833 164 G HA2 0.143 4.101 3.960 -0.003 0.000 0.210 164 G HA3 0.143 4.101 3.960 -0.003 0.000 0.210 164 G C 1.037 176.116 174.900 0.298 0.000 1.139 164 G CA 0.209 45.480 45.100 0.286 0.000 0.771 164 G HN 0.401 nan 8.290 nan 0.000 0.535 165 G N 0.401 109.340 108.800 0.233 0.000 2.474 165 G HA2 0.158 4.116 3.960 -0.003 0.000 0.233 165 G HA3 0.158 4.116 3.960 -0.003 0.000 0.233 165 G C 0.363 175.455 174.900 0.320 0.000 1.278 165 G CA -0.214 45.030 45.100 0.240 0.000 0.861 165 G HN 0.106 nan 8.290 nan 0.000 0.567 166 D N 0.749 121.302 120.400 0.254 0.000 2.392 166 D HA -0.064 4.573 4.640 -0.003 0.000 0.228 166 D C 1.374 177.823 176.300 0.248 0.000 1.003 166 D CA 0.406 54.538 54.000 0.220 0.000 0.917 166 D CB 0.189 41.087 40.800 0.164 0.000 0.890 166 D HN 0.619 nan 8.370 nan 0.000 0.532 167 W N 0.630 121.999 121.300 0.116 0.000 2.423 167 W HA -0.140 4.518 4.660 -0.003 0.000 0.321 167 W C 1.933 178.526 176.519 0.123 0.000 1.180 167 W CA 0.608 58.017 57.345 0.107 0.000 1.322 167 W CB -1.000 28.537 29.460 0.128 0.000 1.174 167 W HN -0.155 nan 8.180 nan 0.000 0.470 168 F N 1.726 121.799 119.950 0.205 0.000 2.085 168 F HA -0.335 4.190 4.527 -0.004 0.000 0.299 168 F C 2.822 178.507 175.800 -0.191 0.000 1.096 168 F CA 2.922 60.927 58.000 0.008 0.000 1.227 168 F CB -0.969 38.199 39.000 0.279 0.000 0.983 168 F HN -0.058 nan 8.300 nan 0.000 0.482 169 R N 0.101 120.545 120.500 -0.094 0.000 2.096 169 R HA -0.242 4.096 4.340 -0.003 0.000 0.240 169 R C 2.256 178.328 176.300 -0.380 0.000 1.139 169 R CA 2.144 57.958 56.100 -0.478 0.000 0.952 169 R CB -0.428 29.729 30.300 -0.238 0.000 0.854 169 R HN 0.440 nan 8.270 nan 0.000 0.436 170 Q N -0.210 119.448 119.800 -0.236 0.000 2.029 170 Q HA -0.276 4.061 4.340 -0.003 0.000 0.209 170 Q C 2.228 178.021 176.000 -0.345 0.000 0.999 170 Q CA 2.067 57.735 55.803 -0.225 0.000 0.857 170 Q CB -0.224 28.413 28.738 -0.168 0.000 0.926 170 Q HN 0.455 nan 8.270 nan 0.000 0.415 171 Q N 0.207 119.703 119.800 -0.506 0.000 2.012 171 Q HA -0.200 4.138 4.340 -0.003 0.000 0.211 171 Q C 2.360 177.981 176.000 -0.633 0.000 1.009 171 Q CA 1.869 57.272 55.803 -0.667 0.000 0.866 171 Q CB -1.304 26.911 28.738 -0.871 0.000 0.945 171 Q HN 0.309 nan 8.270 nan 0.000 0.414 172 V N 1.923 121.465 119.914 -0.619 0.000 2.220 172 V HA -0.311 3.807 4.120 -0.003 0.000 0.250 172 V C 2.358 178.224 176.094 -0.380 0.000 1.056 172 V CA 2.408 64.413 62.300 -0.491 0.000 1.016 172 V CB -0.973 30.611 31.823 -0.399 0.000 0.639 172 V HN 0.408 nan 8.190 nan 0.000 0.446 173 E N -0.114 119.890 120.200 -0.327 0.000 2.113 173 E HA -0.376 3.972 4.350 -0.003 0.000 0.210 173 E C 2.234 178.722 176.600 -0.186 0.000 1.040 173 E CA 2.084 58.348 56.400 -0.226 0.000 0.847 173 E CB -0.294 29.307 29.700 -0.165 0.000 0.755 173 E HN 0.798 nan 8.360 nan 0.000 0.459 174 E N 0.553 120.636 120.200 -0.194 0.000 2.023 174 E HA -0.257 4.091 4.350 -0.003 0.000 0.196 174 E C 2.262 178.793 176.600 -0.113 0.000 1.003 174 E CA 1.297 57.621 56.400 -0.126 0.000 0.809 174 E CB 0.094 29.728 29.700 -0.110 0.000 0.755 174 E HN 0.165 nan 8.360 nan 0.000 0.449 175 Q N 0.259 119.931 119.800 -0.213 0.000 2.135 175 Q HA -0.178 4.160 4.340 -0.003 0.000 0.204 175 Q C 2.434 178.395 176.000 -0.066 0.000 0.981 175 Q CA 1.378 57.073 55.803 -0.179 0.000 0.856 175 Q CB -0.275 28.194 28.738 -0.447 0.000 0.902 175 Q HN 0.532 nan 8.270 nan 0.000 0.425 176 I N 1.108 121.601 120.570 -0.128 0.000 2.179 176 I HA -0.266 3.902 4.170 -0.003 0.000 0.242 176 I C 1.854 177.994 176.117 0.038 0.000 1.088 176 I CA 0.904 62.158 61.300 -0.078 0.000 1.357 176 I CB -0.464 37.349 38.000 -0.313 0.000 1.051 176 I HN 0.180 nan 8.210 nan 0.000 0.409 177 N N 1.024 119.716 118.700 -0.013 0.000 2.058 177 N HA -0.177 4.560 4.740 -0.003 0.000 0.191 177 N C 1.895 177.442 175.510 0.062 0.000 1.037 177 N CA 1.145 54.204 53.050 0.014 0.000 0.848 177 N CB -0.529 37.954 38.487 -0.007 0.000 1.021 177 N HN 0.252 nan 8.380 nan 0.000 0.422 178 R N -0.093 120.454 120.500 0.079 0.000 2.133 178 R HA -0.213 4.125 4.340 -0.003 0.000 0.245 178 R C 2.120 178.525 176.300 0.176 0.000 1.137 178 R CA 1.575 57.750 56.100 0.126 0.000 0.947 178 R CB -0.543 29.851 30.300 0.157 0.000 0.865 178 R HN 0.169 nan 8.270 nan 0.000 0.437 179 F N 2.186 122.153 119.950 0.029 0.000 2.027 179 F HA -0.312 4.213 4.527 -0.004 0.000 0.297 179 F C 1.983 177.815 175.800 0.053 0.000 1.129 179 F CA 2.116 60.141 58.000 0.042 0.000 1.195 179 F CB -0.770 38.259 39.000 0.048 0.000 0.960 179 F HN 0.115 nan 8.300 nan 0.000 0.485 180 D N -0.046 120.328 120.400 -0.042 0.000 2.133 180 D HA -0.232 4.406 4.640 -0.003 0.000 0.195 180 D C 2.238 178.467 176.300 -0.120 0.000 0.997 180 D CA 1.595 55.511 54.000 -0.139 0.000 0.840 180 D CB -0.409 40.376 40.800 -0.025 0.000 0.947 180 D HN 0.490 nan 8.370 nan 0.000 0.452 181 E N 1.300 121.473 120.200 -0.045 0.000 2.006 181 E HA -0.155 4.193 4.350 -0.003 0.000 0.192 181 E C 2.594 179.163 176.600 -0.053 0.000 0.993 181 E CA 0.550 56.932 56.400 -0.031 0.000 0.808 181 E CB -0.440 29.268 29.700 0.013 0.000 0.764 181 E HN 0.237 nan 8.360 nan 0.000 0.449 182 L N 1.022 122.238 121.223 -0.012 0.000 2.051 182 L HA -0.262 4.076 4.340 -0.003 0.000 0.214 182 L C 2.827 179.622 176.870 -0.125 0.000 1.076 182 L CA 1.807 56.646 54.840 -0.001 0.000 0.758 182 L CB -0.627 41.497 42.059 0.108 0.000 0.890 182 L HN 0.202 nan 8.230 nan 0.000 0.433 183 A N 0.508 123.166 122.820 -0.270 0.000 1.835 183 A HA -0.243 4.075 4.320 -0.003 0.000 0.215 183 A C 2.218 179.570 177.584 -0.387 0.000 1.199 183 A CA 1.808 53.576 52.037 -0.448 0.000 0.615 183 A CB -0.772 17.854 19.000 -0.624 0.000 0.838 183 A HN 0.606 nan 8.150 nan 0.000 0.444 184 E N -0.398 119.637 120.200 -0.274 0.000 2.333 184 E HA -0.182 4.166 4.350 -0.003 0.000 0.198 184 E C 0.219 176.730 176.600 -0.148 0.000 1.007 184 E CA 1.376 57.656 56.400 -0.200 0.000 0.845 184 E CB -0.427 29.201 29.700 -0.120 0.000 0.766 184 E HN 0.520 nan 8.360 nan 0.000 0.507 185 N N 0.644 119.266 118.700 -0.128 0.000 2.453 185 N HA 0.090 4.828 4.740 -0.003 0.000 0.270 185 N C -1.605 173.855 175.510 -0.082 0.000 1.195 185 N CA -0.107 52.893 53.050 -0.083 0.000 0.902 185 N CB 1.012 39.471 38.487 -0.048 0.000 1.186 185 N HN 0.182 nan 8.380 nan 0.000 0.510 186 S N -2.590 113.038 115.700 -0.120 0.000 2.567 186 S HA 0.356 4.824 4.470 -0.003 0.000 0.270 186 S C -0.043 174.485 174.600 -0.121 0.000 1.152 186 S CA -1.158 56.980 58.200 -0.103 0.000 0.835 186 S CB 0.600 63.744 63.200 -0.092 0.000 1.115 186 S HN 0.206 nan 8.310 nan 0.000 0.459 187 T N 0.076 114.582 114.554 -0.082 0.000 2.623 187 T HA 0.071 4.419 4.350 -0.003 0.000 0.359 187 T C 0.957 175.602 174.700 -0.092 0.000 1.077 187 T CA 0.280 62.337 62.100 -0.071 0.000 1.075 187 T CB -0.020 68.823 68.868 -0.042 0.000 0.999 187 T HN 0.636 nan 8.240 nan 0.000 0.548 188 E N 1.433 121.595 120.200 -0.064 0.000 2.006 188 E HA -0.099 4.249 4.350 -0.003 0.000 0.192 188 E C 2.224 178.807 176.600 -0.027 0.000 0.993 188 E CA 1.573 57.942 56.400 -0.052 0.000 0.808 188 E CB -0.722 28.964 29.700 -0.024 0.000 0.764 188 E HN 0.837 nan 8.360 nan 0.000 0.449 189 E N 0.966 121.160 120.200 -0.010 0.000 2.108 189 E HA -0.183 4.165 4.350 -0.003 0.000 0.203 189 E C 2.217 178.826 176.600 0.014 0.000 1.022 189 E CA 1.334 57.739 56.400 0.009 0.000 0.823 189 E CB -0.756 28.947 29.700 0.005 0.000 0.744 189 E HN 0.069 nan 8.360 nan 0.000 0.456 190 V N 0.551 120.459 119.914 -0.009 0.000 2.515 190 V HA -0.198 3.920 4.120 -0.003 0.000 0.250 190 V C 2.196 178.288 176.094 -0.004 0.000 1.058 190 V CA 1.838 64.135 62.300 -0.005 0.000 1.064 190 V CB -0.447 31.360 31.823 -0.025 0.000 0.675 190 V HN 0.174 nan 8.190 nan 0.000 0.461 191 R N 0.228 120.686 120.500 -0.071 0.000 2.075 191 R HA -0.061 4.277 4.340 -0.003 0.000 0.232 191 R C 2.481 178.890 176.300 0.183 0.000 1.126 191 R CA 1.447 57.459 56.100 -0.146 0.000 0.963 191 R CB -0.562 29.500 30.300 -0.396 0.000 0.858 191 R HN 0.522 nan 8.270 nan 0.000 0.435 192 A N 1.510 124.418 122.820 0.147 0.000 1.877 192 A HA -0.133 4.185 4.320 -0.003 0.000 0.216 192 A C 1.314 179.009 177.584 0.184 0.000 1.186 192 A CA 0.871 53.020 52.037 0.186 0.000 0.620 192 A CB -0.263 18.804 19.000 0.112 0.000 0.822 192 A HN 0.052 nan 8.150 nan 0.000 0.443 196 E N 1.151 121.494 120.200 0.237 0.000 2.065 196 E HA -0.243 4.104 4.350 -0.003 0.000 0.201 196 E C 1.111 177.849 176.600 0.229 0.000 1.016 196 E CA 2.144 58.655 56.400 0.185 0.000 0.818 196 E CB -0.015 29.771 29.700 0.144 0.000 0.749 196 E HN 0.270 nan 8.360 nan 0.000 0.453 197 N N -0.190 118.687 118.700 0.295 0.000 2.223 197 N HA -0.162 4.576 4.740 -0.003 0.000 0.185 197 N C 1.481 177.239 175.510 0.414 0.000 1.016 197 N CA 1.012 54.295 53.050 0.389 0.000 0.863 197 N CB -0.490 38.166 38.487 0.281 0.000 0.983 197 N HN 0.234 nan 8.380 nan 0.000 0.429 198 F N 1.444 121.531 119.950 0.227 0.000 2.084 198 F HA -0.135 4.390 4.527 -0.004 0.000 0.296 198 F C 2.075 177.992 175.800 0.195 0.000 1.111 198 F CA 0.916 59.041 58.000 0.208 0.000 1.224 198 F CB -0.389 38.727 39.000 0.192 0.000 0.991 198 F HN -0.206 nan 8.300 nan 0.000 0.471 199 V N 1.346 121.473 119.914 0.355 0.000 2.231 199 V HA -0.362 3.756 4.120 -0.003 0.000 0.248 199 V C 2.444 178.497 176.094 -0.067 0.000 1.054 199 V CA 2.375 64.789 62.300 0.190 0.000 1.015 199 V CB -0.940 30.995 31.823 0.187 0.000 0.638 199 V HN 0.403 nan 8.190 nan 0.000 0.444 200 I N 0.237 120.739 120.570 -0.113 0.000 2.194 200 I HA -0.270 3.898 4.170 -0.003 0.000 0.246 200 I C 2.656 178.659 176.117 -0.190 0.000 1.093 200 I CA 1.858 62.975 61.300 -0.305 0.000 1.355 200 I CB -0.528 37.226 38.000 -0.411 0.000 1.046 200 I HN 0.268 nan 8.210 nan 0.000 0.413 201 S N 0.208 115.907 115.700 -0.002 0.000 2.359 201 S HA -0.181 4.287 4.470 -0.003 0.000 0.224 201 S C 2.223 176.722 174.600 -0.168 0.000 1.035 201 S CA 1.689 59.965 58.200 0.128 0.000 1.018 201 S CB -0.206 63.158 63.200 0.273 0.000 0.876 201 S HN 0.389 nan 8.310 nan 0.000 0.448 202 S N 0.564 116.152 115.700 -0.187 0.000 2.359 202 S HA -0.195 4.273 4.470 -0.003 0.000 0.222 202 S C 1.639 176.111 174.600 -0.214 0.000 1.038 202 S CA 1.808 59.929 58.200 -0.132 0.000 1.051 202 S CB -0.700 62.597 63.200 0.161 0.000 0.944 202 S HN 0.675 nan 8.310 nan 0.000 0.433 203 Y N 1.062 120.990 120.300 -0.620 0.000 2.102 203 Y HA -0.332 4.215 4.550 -0.004 0.000 0.280 203 Y C 2.021 177.496 175.900 -0.708 0.000 1.178 203 Y CA 1.843 59.226 58.100 -1.196 0.000 1.146 203 Y CB -0.895 36.547 38.460 -1.698 0.000 0.968 203 Y HN 0.323 nan 8.280 nan 0.000 0.504 204 Y N 0.605 120.449 120.300 -0.760 0.000 2.256 204 Y HA -0.236 4.312 4.550 -0.003 0.000 0.288 204 Y C 2.562 177.863 175.900 -0.998 0.000 1.155 204 Y CA 1.363 58.888 58.100 -0.960 0.000 1.203 204 Y CB -0.125 37.635 38.460 -1.165 0.000 0.980 204 Y HN 0.215 nan 8.280 nan 0.000 0.530 205 E N -0.654 119.105 120.200 -0.736 0.000 2.072 205 E HA -0.252 4.096 4.350 -0.003 0.000 0.191 205 E C 1.917 178.155 176.600 -0.603 0.000 0.985 205 E CA 1.217 57.224 56.400 -0.655 0.000 0.801 205 E CB -0.661 28.769 29.700 -0.450 0.000 0.750 205 E HN 0.619 nan 8.360 nan 0.000 0.452 206 Y N 2.164 122.232 120.300 -0.387 0.000 2.224 206 Y HA -0.229 4.319 4.550 -0.003 0.000 0.289 206 Y C 2.227 178.016 175.900 -0.184 0.000 1.146 206 Y CA 1.719 59.776 58.100 -0.071 0.000 1.182 206 Y CB 0.065 38.613 38.460 0.146 0.000 0.983 206 Y HN -0.009 nan 8.280 nan 0.000 0.524 207 Q N -0.812 118.768 119.800 -0.367 0.000 2.123 207 Q HA -0.175 4.163 4.340 -0.003 0.000 0.199 207 Q C 2.199 178.028 176.000 -0.285 0.000 0.966 207 Q CA 1.261 56.861 55.803 -0.337 0.000 0.845 207 Q CB -0.924 27.566 28.738 -0.413 0.000 0.907 207 Q HN 0.563 nan 8.270 nan 0.000 0.439 208 F N 0.041 119.674 119.950 -0.529 0.000 2.161 208 F HA -0.202 4.322 4.527 -0.004 0.000 0.300 208 F C 1.738 177.233 175.800 -0.508 0.000 1.089 208 F CA 1.047 58.750 58.000 -0.494 0.000 1.282 208 F CB -0.344 38.279 39.000 -0.629 0.000 1.010 208 F HN 0.090 nan 8.300 nan 0.000 0.485 209 W N 0.320 121.338 121.300 -0.471 0.000 2.354 209 W HA -0.019 4.639 4.660 -0.004 0.000 0.315 209 W C 2.108 178.239 176.519 -0.648 0.000 1.206 209 W CA 0.388 57.237 57.345 -0.826 0.000 1.290 209 W CB -1.250 27.390 29.460 -1.365 0.000 1.152 209 W HN 0.028 nan 8.180 nan 0.000 0.489 213 Y N 2.546 122.851 120.300 0.008 0.000 2.081 213 Y HA -0.109 4.440 4.550 -0.003 0.000 0.280 213 Y C 1.388 177.281 175.900 -0.012 0.000 1.163 213 Y CA 2.546 60.746 58.100 0.167 0.000 1.135 213 Y CB 0.111 38.698 38.460 0.211 0.000 0.970 213 Y HN 0.407 nan 8.280 nan 0.000 0.498 214 R N 1.555 122.092 120.500 0.063 0.000 2.294 214 R HA 0.207 4.545 4.340 -0.003 0.000 0.319 214 R C -0.888 175.236 176.300 -0.294 0.000 0.984 214 R CA -0.549 55.503 56.100 -0.080 0.000 0.861 214 R CB 0.621 30.922 30.300 0.002 0.000 1.104 214 R HN 0.178 nan 8.270 nan 0.000 0.451 215 K N 3.145 123.257 120.400 -0.480 0.000 2.146 215 K HA -0.031 4.287 4.320 -0.003 0.000 0.220 215 K C 0.075 176.388 176.600 -0.478 0.000 1.227 215 K CA 0.285 55.973 56.287 -0.999 0.000 1.185 215 K CB -0.038 31.987 32.500 -0.792 0.000 1.333 215 K HN 0.597 nan 8.250 nan 0.000 0.242 216 E N 1.095 121.137 120.200 -0.263 0.000 2.604 216 E HA -0.060 4.288 4.350 -0.003 0.000 0.267 216 E C 0.086 176.697 176.600 0.019 0.000 0.970 216 E CA 0.107 56.468 56.400 -0.066 0.000 0.956 216 E CB 0.471 30.136 29.700 -0.057 0.000 0.939 216 E HN 0.587 nan 8.360 nan 0.000 0.465 217 G N 2.627 111.406 108.800 -0.035 0.000 2.730 217 G HA2 0.256 4.214 3.960 -0.003 0.000 0.289 217 G HA3 0.256 4.214 3.960 -0.003 0.000 0.289 217 G C -0.761 174.110 174.900 -0.049 0.000 1.341 217 G CA -0.747 44.365 45.100 0.019 0.000 0.932 217 G HN 0.751 nan 8.290 nan 0.000 0.481 218 W N -0.095 121.186 121.300 -0.032 0.000 2.576 218 W HA 0.127 4.786 4.660 -0.003 0.000 0.270 218 W C 2.574 179.079 176.519 -0.023 0.000 1.255 218 W CA 0.973 58.297 57.345 -0.035 0.000 1.314 218 W CB 0.217 29.638 29.460 -0.066 0.000 1.101 218 W HN 0.418 nan 8.180 nan 0.000 0.595 219 S N -0.429 115.381 115.700 0.183 0.000 2.515 219 S HA -0.088 4.380 4.470 -0.003 0.000 0.231 219 S C -0.092 174.545 174.600 0.061 0.000 0.987 219 S CA 0.422 58.685 58.200 0.105 0.000 0.936 219 S CB -0.574 62.670 63.200 0.073 0.000 0.766 219 S HN 0.067 nan 8.310 nan 0.000 0.528 220 D N 2.990 123.412 120.400 0.037 0.000 2.581 220 D HA 0.415 5.053 4.640 -0.003 0.000 0.238 220 D C 0.868 177.175 176.300 0.012 0.000 1.145 220 D CA 1.310 55.313 54.000 0.007 0.000 0.866 220 D CB -0.396 40.387 40.800 -0.029 0.000 1.151 220 D HN 0.457 nan 8.370 nan 0.000 0.500 221 S N 0.000 115.708 115.700 0.013 0.000 2.498 221 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 221 S CA 0.000 58.209 58.200 0.016 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