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 1to9_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXKFSEECR SAAAEWWEGS FVHPFVQGIG DGTLPIDRFK YYVLQDSYYL DATA SEQUENCE THFAKVQSFG AAYAKDLYTT GRXASHAQGT YEAEXALHRE FAELLEISEE DATA SEQUENCE ERKAFKPSPT AYSYTSHXYR SVLSGNFAEI LAALLPCYWL YYEVGEKLLH DATA SEQUENCE XDPGHPIYQK WIGTYGGDWF RQQVEEQINR FDELAENSTE EVRAKXKENF DATA SEQUENCE VISSYYEYQF WGXAYRKEGW SDS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.522 175.510 0.020 0.000 1.280 -1 N CA 0.000 53.064 53.050 0.024 0.000 0.885 -1 N CB 0.000 38.511 38.487 0.039 0.000 1.341 3 F N 1.997 121.998 119.950 0.085 0.000 2.269 3 F HA -0.242 4.288 4.527 0.004 0.000 0.301 3 F C 2.235 178.148 175.800 0.189 0.000 1.082 3 F CA 2.211 60.277 58.000 0.111 0.000 1.360 3 F CB 0.384 39.437 39.000 0.089 0.000 1.041 3 F HN 0.678 nan 8.300 nan 0.000 0.512 4 S N -0.440 115.438 115.700 0.298 0.000 2.382 4 S HA -0.187 4.286 4.470 0.004 0.000 0.228 4 S C 1.790 176.404 174.600 0.024 0.000 1.027 4 S CA 1.161 59.421 58.200 0.100 0.000 0.991 4 S CB -0.510 62.740 63.200 0.084 0.000 0.823 4 S HN 0.385 nan 8.310 nan 0.000 0.469 5 E N 1.533 121.781 120.200 0.079 0.000 2.106 5 E HA -0.121 4.232 4.350 0.004 0.000 0.192 5 E C 2.071 178.568 176.600 -0.171 0.000 0.984 5 E CA 1.217 57.629 56.400 0.020 0.000 0.806 5 E CB -0.456 29.278 29.700 0.056 0.000 0.750 5 E HN 0.853 nan 8.360 nan 0.000 0.458 6 E N 0.269 120.348 120.200 -0.202 0.000 2.077 6 E HA -0.173 4.179 4.350 0.004 0.000 0.193 6 E C 2.054 178.390 176.600 -0.439 0.000 0.989 6 E CA 1.529 57.764 56.400 -0.275 0.000 0.800 6 E CB 0.014 29.555 29.700 -0.265 0.000 0.746 6 E HN 0.190 nan 8.360 nan 0.000 0.452 7 C N 0.677 119.563 119.300 -0.689 0.000 2.446 7 C HA -0.021 4.442 4.460 0.004 0.000 0.277 7 C C 2.737 177.229 174.990 -0.829 0.000 1.275 7 C CA 0.630 59.108 59.018 -0.899 0.000 1.727 7 C CB -1.081 25.764 27.740 -1.491 0.000 2.010 7 C HN 0.473 nan 8.230 nan 0.000 0.486 8 R N 1.028 121.030 120.500 -0.830 0.000 2.083 8 R HA -0.149 4.194 4.340 0.004 0.000 0.237 8 R C 2.307 178.241 176.300 -0.611 0.000 1.137 8 R CA 1.863 57.444 56.100 -0.864 0.000 0.951 8 R CB -0.470 29.213 30.300 -1.028 0.000 0.851 8 R HN 0.443 nan 8.270 nan 0.000 0.434 9 S N 0.071 115.526 115.700 -0.407 0.000 2.359 9 S HA -0.138 4.334 4.470 0.004 0.000 0.224 9 S C 1.888 176.368 174.600 -0.199 0.000 1.035 9 S CA 1.310 59.353 58.200 -0.261 0.000 1.018 9 S CB -0.184 62.904 63.200 -0.185 0.000 0.876 9 S HN 0.577 nan 8.310 nan 0.000 0.448 10 A N 0.630 123.340 122.820 -0.184 0.000 2.019 10 A HA 0.195 4.517 4.320 0.004 0.000 0.219 10 A C 1.941 179.550 177.584 0.041 0.000 1.164 10 A CA 1.536 53.528 52.037 -0.075 0.000 0.644 10 A CB -0.532 18.427 19.000 -0.068 0.000 0.805 10 A HN 0.517 nan 8.150 nan 0.000 0.449 11 A N -0.934 121.920 122.820 0.056 0.000 2.345 11 A HA 0.579 4.902 4.320 0.004 0.000 0.225 11 A C 1.999 179.687 177.584 0.173 0.000 1.243 11 A CA 0.999 53.240 52.037 0.341 0.000 0.875 11 A CB -0.648 18.679 19.000 0.545 0.000 0.929 11 A HN 0.847 nan 8.150 nan 0.000 0.502 12 A N 0.936 123.702 122.820 -0.090 0.000 1.903 12 A HA -0.297 4.026 4.320 0.004 0.000 0.219 12 A C 1.928 179.406 177.584 -0.177 0.000 1.191 12 A CA 2.095 54.049 52.037 -0.138 0.000 0.638 12 A CB -0.614 18.289 19.000 -0.162 0.000 0.823 12 A HN 0.713 nan 8.150 nan 0.000 0.451 13 E N -1.329 118.619 120.200 -0.421 0.000 2.114 13 E HA -0.236 4.117 4.350 0.004 0.000 0.199 13 E C 1.696 177.869 176.600 -0.712 0.000 1.008 13 E CA 1.750 57.715 56.400 -0.725 0.000 0.810 13 E CB -0.229 28.703 29.700 -1.279 0.000 0.739 13 E HN 0.830 nan 8.360 nan 0.000 0.456 14 W N -1.225 120.035 121.300 -0.067 0.000 2.942 14 W HA 0.043 4.707 4.660 0.007 0.000 0.263 14 W C 1.304 177.845 176.519 0.036 0.000 1.296 14 W CA -0.397 56.890 57.345 -0.097 0.000 1.504 14 W CB -0.621 28.833 29.460 -0.010 0.000 1.096 14 W HN 0.256 nan 8.180 nan 0.000 0.639 15 W N 1.197 122.454 121.300 -0.071 0.000 2.488 15 W HA -0.034 4.628 4.660 0.004 0.000 0.304 15 W C 2.318 178.360 176.519 -0.795 0.000 1.175 15 W CA 1.049 58.211 57.345 -0.305 0.000 1.365 15 W CB -0.979 28.330 29.460 -0.252 0.000 1.131 15 W HN -0.144 nan 8.180 nan 0.000 0.520 16 E N -0.442 119.555 120.200 -0.337 0.000 2.118 16 E HA -0.157 4.196 4.350 0.004 0.000 0.195 16 E C 2.426 178.890 176.600 -0.226 0.000 0.992 16 E CA 1.444 57.629 56.400 -0.359 0.000 0.804 16 E CB -0.771 28.876 29.700 -0.087 0.000 0.741 16 E HN 0.289 nan 8.360 nan 0.000 0.458 17 G N 0.330 109.049 108.800 -0.134 0.000 2.442 17 G HA2 -0.293 3.669 3.960 0.004 0.000 0.219 17 G HA3 -0.293 3.669 3.960 0.004 0.000 0.219 17 G C 1.666 176.731 174.900 0.274 0.000 1.141 17 G CA 0.989 46.132 45.100 0.071 0.000 0.763 17 G HN 0.176 nan 8.290 nan 0.000 0.554 18 S N 0.538 116.331 115.700 0.156 0.000 2.368 18 S HA -0.039 4.434 4.470 0.004 0.000 0.225 18 S C 1.968 176.527 174.600 -0.069 0.000 1.030 18 S CA 0.911 59.140 58.200 0.049 0.000 0.999 18 S CB -0.456 62.814 63.200 0.118 0.000 0.844 18 S HN 0.495 nan 8.310 nan 0.000 0.459 19 F N 1.210 121.160 119.950 -0.000 0.000 2.202 19 F HA -0.101 4.429 4.527 0.005 0.000 0.301 19 F C 2.028 177.784 175.800 -0.072 0.000 1.082 19 F CA 0.724 58.695 58.000 -0.049 0.000 1.313 19 F CB -0.211 38.793 39.000 0.006 0.000 1.024 19 F HN 0.185 nan 8.300 nan 0.000 0.495 20 V N -3.725 116.267 119.914 0.130 0.000 3.427 20 V HA 0.175 4.297 4.120 0.004 0.000 0.305 20 V C 0.597 176.672 176.094 -0.032 0.000 1.412 20 V CA -0.345 61.976 62.300 0.035 0.000 1.086 20 V CB -1.057 30.787 31.823 0.035 0.000 0.964 20 V HN 0.189 nan 8.190 nan 0.000 0.439 21 H N 3.363 122.350 119.070 -0.138 0.000 2.848 21 H HA 0.223 4.782 4.556 0.005 0.000 0.341 21 H C -1.500 173.639 175.328 -0.315 0.000 1.060 21 H CA -0.967 54.949 56.048 -0.219 0.000 1.444 21 H CB 2.141 31.707 29.762 -0.327 0.000 1.446 21 H HN 0.171 nan 8.280 nan 0.000 0.583 22 P HA -0.207 nan 4.420 nan 0.000 0.216 22 P C 1.626 178.697 177.300 -0.382 0.000 1.150 22 P CA 1.087 63.895 63.100 -0.487 0.000 0.837 22 P CB -0.131 31.090 31.700 -0.798 0.000 0.786 23 F N 0.945 120.704 119.950 -0.319 0.000 2.102 23 F HA -0.185 4.346 4.527 0.005 0.000 0.298 23 F C 2.196 177.737 175.800 -0.430 0.000 1.105 23 F CA 1.405 59.254 58.000 -0.252 0.000 1.239 23 F CB -0.744 38.170 39.000 -0.142 0.000 0.991 23 F HN -0.321 nan 8.300 nan 0.000 0.474 24 V N 0.239 119.925 119.914 -0.381 0.000 2.343 24 V HA -0.284 3.839 4.120 0.004 0.000 0.247 24 V C 2.389 178.218 176.094 -0.442 0.000 1.051 24 V CA 1.814 63.762 62.300 -0.588 0.000 1.036 24 V CB -0.708 30.715 31.823 -0.667 0.000 0.654 24 V HN 0.351 nan 8.190 nan 0.000 0.451 25 Q N 0.259 119.867 119.800 -0.320 0.000 2.170 25 Q HA -0.112 4.231 4.340 0.004 0.000 0.203 25 Q C 2.404 178.223 176.000 -0.302 0.000 0.976 25 Q CA 1.768 57.421 55.803 -0.250 0.000 0.858 25 Q CB -0.831 27.798 28.738 -0.182 0.000 0.907 25 Q HN 0.685 nan 8.270 nan 0.000 0.433 26 G N 0.706 109.279 108.800 -0.379 0.000 2.408 26 G HA2 -0.178 3.785 3.960 0.004 0.000 0.217 26 G HA3 -0.178 3.785 3.960 0.004 0.000 0.217 26 G C 1.569 176.090 174.900 -0.633 0.000 1.150 26 G CA 0.371 45.227 45.100 -0.407 0.000 0.776 26 G HN 0.295 nan 8.290 nan 0.000 0.542 27 I N 1.157 121.206 120.570 -0.869 0.000 2.252 27 I HA -0.071 4.102 4.170 0.004 0.000 0.245 27 I C 3.052 178.829 176.117 -0.567 0.000 1.102 27 I CA 0.996 61.633 61.300 -1.107 0.000 1.385 27 I CB -0.403 36.949 38.000 -1.080 0.000 1.064 27 I HN 0.245 nan 8.210 nan 0.000 0.414 28 G N 1.421 109.995 108.800 -0.376 0.000 2.414 28 G HA2 -0.273 3.689 3.960 0.004 0.000 0.215 28 G HA3 -0.273 3.689 3.960 0.004 0.000 0.215 28 G C 1.117 175.916 174.900 -0.168 0.000 1.188 28 G CA 1.225 46.197 45.100 -0.213 0.000 0.783 28 G HN 0.553 nan 8.290 nan 0.000 0.537 29 D N -1.178 119.121 120.400 -0.168 0.000 2.339 29 D HA 0.254 4.896 4.640 0.004 0.000 0.217 29 D C 1.712 177.981 176.300 -0.053 0.000 1.050 29 D CA 0.767 54.703 54.000 -0.106 0.000 0.856 29 D CB -0.368 40.375 40.800 -0.094 0.000 0.922 29 D HN 0.555 nan 8.370 nan 0.000 0.518 30 G N 0.017 108.780 108.800 -0.061 0.000 2.179 30 G HA2 -0.338 3.625 3.960 0.004 0.000 0.260 30 G HA3 -0.338 3.625 3.960 0.004 0.000 0.260 30 G C 1.115 176.096 174.900 0.136 0.000 0.977 30 G CA 0.882 46.077 45.100 0.158 0.000 0.641 30 G HN 0.625 nan 8.290 nan 0.000 0.533 31 T N -1.726 112.819 114.554 -0.015 0.000 3.100 31 T HA 0.464 4.817 4.350 0.004 0.000 0.253 31 T C 1.183 175.857 174.700 -0.044 0.000 1.118 31 T CA 0.573 62.669 62.100 -0.006 0.000 1.058 31 T CB 0.435 69.289 68.868 -0.024 0.000 0.953 31 T HN 0.985 nan 8.240 nan 0.000 0.515 32 L N 4.527 125.667 121.223 -0.137 0.000 2.534 32 L HA 0.293 4.636 4.340 0.004 0.000 0.271 32 L C -2.299 174.544 176.870 -0.047 0.000 1.178 32 L CA -1.741 53.005 54.840 -0.156 0.000 0.907 32 L CB -0.019 41.761 42.059 -0.465 0.000 1.164 32 L HN -0.040 nan 8.230 nan 0.000 0.482 33 P HA -0.060 nan 4.420 nan 0.000 0.263 33 P C 0.850 178.172 177.300 0.036 0.000 1.195 33 P CA 0.030 63.120 63.100 -0.016 0.000 0.762 33 P CB 0.683 32.361 31.700 -0.035 0.000 0.799 34 I N 3.539 124.114 120.570 0.007 0.000 2.423 34 I HA -0.245 3.927 4.170 0.004 0.000 0.254 34 I C 1.748 177.959 176.117 0.156 0.000 1.151 34 I CA 1.615 62.944 61.300 0.048 0.000 1.421 34 I CB -0.552 37.392 38.000 -0.093 0.000 1.079 34 I HN 0.383 nan 8.210 nan 0.000 0.431 35 D N 0.090 120.556 120.400 0.110 0.000 2.178 35 D HA -0.234 4.408 4.640 0.004 0.000 0.202 35 D C 1.995 178.420 176.300 0.208 0.000 0.974 35 D CA 1.002 55.085 54.000 0.139 0.000 0.841 35 D CB -0.538 40.309 40.800 0.078 0.000 0.953 35 D HN 0.405 nan 8.370 nan 0.000 0.478 36 R N -0.576 120.041 120.500 0.195 0.000 2.092 36 R HA -0.030 4.312 4.340 0.004 0.000 0.231 36 R C 2.333 178.942 176.300 0.515 0.000 1.119 36 R CA 0.822 57.087 56.100 0.276 0.000 0.970 36 R CB -0.549 29.865 30.300 0.189 0.000 0.864 36 R HN 0.208 nan 8.270 nan 0.000 0.440 37 F N 2.225 122.371 119.950 0.326 0.000 2.186 37 F HA -0.151 4.379 4.527 0.006 0.000 0.299 37 F C 2.482 178.573 175.800 0.486 0.000 1.090 37 F CA 1.428 59.681 58.000 0.423 0.000 1.307 37 F CB 0.030 39.201 39.000 0.285 0.000 1.019 37 F HN -0.181 nan 8.300 nan 0.000 0.489 38 K N -0.655 120.005 120.400 0.433 0.000 2.026 38 K HA -0.298 4.025 4.320 0.004 0.000 0.208 38 K C 2.243 178.995 176.600 0.253 0.000 1.048 38 K CA 1.931 58.397 56.287 0.298 0.000 0.929 38 K CB -0.818 31.828 32.500 0.244 0.000 0.713 38 K HN 0.408 nan 8.250 nan 0.000 0.439 39 Y N 0.494 120.898 120.300 0.175 0.000 2.151 39 Y HA -0.344 4.209 4.550 0.006 0.000 0.284 39 Y C 2.113 178.086 175.900 0.123 0.000 1.166 39 Y CA 2.102 60.286 58.100 0.141 0.000 1.163 39 Y CB -0.795 37.730 38.460 0.109 0.000 0.974 39 Y HN 0.287 nan 8.280 nan 0.000 0.511 40 Y N 0.010 120.456 120.300 0.242 0.000 2.114 40 Y HA -0.264 4.289 4.550 0.006 0.000 0.282 40 Y C 2.271 178.173 175.900 0.003 0.000 1.165 40 Y CA 2.245 60.388 58.100 0.071 0.000 1.148 40 Y CB -0.863 37.671 38.460 0.123 0.000 0.972 40 Y HN 0.003 nan 8.280 nan 0.000 0.504 41 V N 0.594 120.424 119.914 -0.141 0.000 2.343 41 V HA -0.310 3.812 4.120 0.004 0.000 0.247 41 V C 2.482 178.482 176.094 -0.158 0.000 1.051 41 V CA 2.012 64.211 62.300 -0.168 0.000 1.036 41 V CB -0.684 31.208 31.823 0.114 0.000 0.654 41 V HN 0.477 nan 8.190 nan 0.000 0.451 42 L N -0.655 120.492 121.223 -0.128 0.000 2.027 42 L HA -0.169 4.173 4.340 0.004 0.000 0.206 42 L C 2.789 179.527 176.870 -0.220 0.000 1.074 42 L CA 1.311 56.016 54.840 -0.224 0.000 0.745 42 L CB -0.718 41.272 42.059 -0.115 0.000 0.898 42 L HN 0.299 nan 8.230 nan 0.000 0.433 43 Q N -0.286 119.477 119.800 -0.061 0.000 2.135 43 Q HA -0.271 4.072 4.340 0.004 0.000 0.204 43 Q C 1.689 177.830 176.000 0.235 0.000 0.981 43 Q CA 1.760 57.626 55.803 0.105 0.000 0.856 43 Q CB -0.469 28.150 28.738 -0.198 0.000 0.902 43 Q HN 0.471 nan 8.270 nan 0.000 0.425 44 D N -0.212 120.187 120.400 -0.002 0.000 2.269 44 D HA -0.060 4.583 4.640 0.004 0.000 0.208 44 D C 1.906 178.235 176.300 0.048 0.000 0.963 44 D CA 0.778 54.773 54.000 -0.007 0.000 0.864 44 D CB 0.147 40.716 40.800 -0.384 0.000 0.936 44 D HN 0.064 nan 8.370 nan 0.000 0.505 45 S N -1.386 114.307 115.700 -0.011 0.000 2.345 45 S HA -0.186 4.287 4.470 0.004 0.000 0.219 45 S C 1.962 176.593 174.600 0.053 0.000 1.031 45 S CA 0.780 58.964 58.200 -0.027 0.000 0.984 45 S CB -0.654 62.477 63.200 -0.115 0.000 0.874 45 S HN 0.445 nan 8.310 nan 0.000 0.451 46 Y N 0.946 121.226 120.300 -0.034 0.000 2.069 46 Y HA -0.298 4.255 4.550 0.004 0.000 0.278 46 Y C 2.156 178.210 175.900 0.255 0.000 1.175 46 Y CA 2.429 60.629 58.100 0.165 0.000 1.134 46 Y CB -0.997 37.692 38.460 0.381 0.000 0.965 46 Y HN 0.501 nan 8.280 nan 0.000 0.498 47 Y N 0.337 120.802 120.300 0.274 0.000 2.165 47 Y HA -0.291 4.264 4.550 0.008 0.000 0.286 47 Y C 2.051 177.899 175.900 -0.086 0.000 1.155 47 Y CA 2.166 60.297 58.100 0.052 0.000 1.164 47 Y CB -0.584 37.835 38.460 -0.068 0.000 0.978 47 Y HN 0.220 nan 8.280 nan 0.000 0.513 48 L N -1.055 120.105 121.223 -0.104 0.000 2.141 48 L HA -0.199 4.144 4.340 0.004 0.000 0.209 48 L C 2.390 179.164 176.870 -0.159 0.000 1.094 48 L CA 1.567 56.306 54.840 -0.169 0.000 0.763 48 L CB -0.822 41.200 42.059 -0.062 0.000 0.908 48 L HN 0.196 nan 8.230 nan 0.000 0.437 49 T N -1.513 112.928 114.554 -0.188 0.000 2.684 49 T HA -0.235 4.117 4.350 0.004 0.000 0.267 49 T C 1.697 176.154 174.700 -0.405 0.000 1.036 49 T CA 1.734 63.669 62.100 -0.277 0.000 1.148 49 T CB -0.265 68.392 68.868 -0.352 0.000 0.863 49 T HN 0.436 nan 8.240 nan 0.000 0.436 50 H N -0.764 118.112 119.070 -0.323 0.000 2.436 50 H HA 0.163 4.718 4.556 -0.002 0.000 0.294 50 H C 1.748 176.830 175.328 -0.409 0.000 1.048 50 H CA 0.908 56.758 56.048 -0.329 0.000 1.353 50 H CB -0.251 29.260 29.762 -0.417 0.000 1.414 50 H HN 0.318 nan 8.280 nan 0.000 0.536 51 F N 1.342 120.947 119.950 -0.575 0.000 2.134 51 F HA -0.179 4.351 4.527 0.006 0.000 0.299 51 F C 2.426 178.053 175.800 -0.288 0.000 1.097 51 F CA 1.153 58.812 58.000 -0.568 0.000 1.264 51 F CB -0.407 38.162 39.000 -0.718 0.000 1.001 51 F HN 0.142 nan 8.300 nan 0.000 0.479 52 A N 0.250 123.011 122.820 -0.098 0.000 1.933 52 A HA -0.203 4.120 4.320 0.004 0.000 0.218 52 A C 2.225 179.724 177.584 -0.141 0.000 1.175 52 A CA 1.875 53.862 52.037 -0.083 0.000 0.628 52 A CB -0.659 18.334 19.000 -0.011 0.000 0.814 52 A HN 0.471 nan 8.150 nan 0.000 0.444 53 K N -0.475 119.842 120.400 -0.138 0.000 2.057 53 K HA -0.063 4.259 4.320 0.004 0.000 0.207 53 K C 1.826 178.423 176.600 -0.005 0.000 1.049 53 K CA 1.424 57.660 56.287 -0.086 0.000 0.931 53 K CB -0.363 32.173 32.500 0.059 0.000 0.714 53 K HN 0.298 nan 8.250 nan 0.000 0.440 54 V N 1.774 121.653 119.914 -0.057 0.000 2.407 54 V HA -0.261 3.861 4.120 0.004 0.000 0.248 54 V C 2.247 178.318 176.094 -0.039 0.000 1.055 54 V CA 1.641 63.940 62.300 -0.001 0.000 1.049 54 V CB -0.527 31.108 31.823 -0.313 0.000 0.662 54 V HN 0.344 nan 8.190 nan 0.000 0.455 55 Q N -0.101 119.564 119.800 -0.226 0.000 2.096 55 Q HA -0.202 4.141 4.340 0.004 0.000 0.204 55 Q C 2.531 178.523 176.000 -0.014 0.000 0.982 55 Q CA 2.118 57.839 55.803 -0.137 0.000 0.850 55 Q CB -0.235 28.401 28.738 -0.169 0.000 0.901 55 Q HN 0.649 nan 8.270 nan 0.000 0.422 56 S N 0.266 115.928 115.700 -0.064 0.000 2.355 56 S HA -0.119 4.354 4.470 0.004 0.000 0.222 56 S C 1.573 176.134 174.600 -0.065 0.000 1.031 56 S CA 0.956 59.091 58.200 -0.108 0.000 0.993 56 S CB -0.360 62.711 63.200 -0.214 0.000 0.859 56 S HN 0.256 nan 8.310 nan 0.000 0.453 57 F N 2.204 122.163 119.950 0.015 0.000 2.120 57 F HA -0.113 4.405 4.527 -0.015 0.000 0.300 57 F C 2.628 178.523 175.800 0.158 0.000 1.095 57 F CA 1.032 59.084 58.000 0.088 0.000 1.249 57 F CB -1.286 37.817 39.000 0.172 0.000 0.995 57 F HN 0.300 nan 8.300 nan 0.000 0.480 58 G N -0.889 108.119 108.800 0.348 0.000 2.418 58 G HA2 -0.195 3.767 3.960 0.004 0.000 0.217 58 G HA3 -0.195 3.767 3.960 0.004 0.000 0.217 58 G C 1.901 176.846 174.900 0.075 0.000 1.158 58 G CA 0.913 46.239 45.100 0.376 0.000 0.771 58 G HN 0.502 nan 8.290 nan 0.000 0.545 59 A N 1.264 124.074 122.820 -0.015 0.000 1.902 59 A HA 0.241 4.564 4.320 0.004 0.000 0.217 59 A C 2.835 180.325 177.584 -0.157 0.000 1.181 59 A CA 2.305 54.253 52.037 -0.147 0.000 0.623 59 A CB -0.865 18.067 19.000 -0.113 0.000 0.818 59 A HN 0.852 nan 8.150 nan 0.000 0.443 60 A N -1.875 120.874 122.820 -0.117 0.000 1.978 60 A HA -0.105 4.217 4.320 0.004 0.000 0.220 60 A C 1.948 179.395 177.584 -0.227 0.000 1.170 60 A CA 1.677 53.598 52.037 -0.194 0.000 0.636 60 A CB -0.646 18.205 19.000 -0.248 0.000 0.810 60 A HN 0.602 nan 8.150 nan 0.000 0.448 61 Y N -0.617 119.681 120.300 -0.004 0.000 2.462 61 Y HA 0.477 5.028 4.550 0.001 0.000 0.261 61 Y C 1.572 177.429 175.900 -0.073 0.000 1.146 61 Y CA -0.479 57.633 58.100 0.020 0.000 1.283 61 Y CB -0.368 38.166 38.460 0.125 0.000 1.090 61 Y HN 0.299 nan 8.280 nan 0.000 0.526 62 A N 0.767 123.468 122.820 -0.198 0.000 2.540 62 A HA 0.024 4.347 4.320 0.004 0.000 0.239 62 A C 1.222 178.717 177.584 -0.149 0.000 1.061 62 A CA -0.004 51.767 52.037 -0.444 0.000 0.758 62 A CB 0.305 18.900 19.000 -0.674 0.000 0.991 62 A HN 0.134 nan 8.150 nan 0.000 0.502 63 K N 1.518 121.878 120.400 -0.068 0.000 2.520 63 K HA 0.081 4.403 4.320 0.004 0.000 0.205 63 K C -0.406 176.185 176.600 -0.014 0.000 1.035 63 K CA 0.331 56.615 56.287 -0.005 0.000 1.188 63 K CB -0.146 32.380 32.500 0.043 0.000 0.894 63 K HN 0.930 nan 8.250 nan 0.000 0.497 64 D N -1.319 119.054 120.400 -0.046 0.000 2.837 64 D HA -0.023 4.619 4.640 0.004 0.000 0.220 64 D C 0.594 176.878 176.300 -0.027 0.000 1.236 64 D CA -0.638 53.355 54.000 -0.011 0.000 0.838 64 D CB 0.952 41.771 40.800 0.032 0.000 1.647 64 D HN -0.240 nan 8.370 nan 0.000 0.486 65 L N 2.130 123.355 121.223 0.003 0.000 2.131 65 L HA -0.101 4.242 4.340 0.004 0.000 0.210 65 L C 2.120 179.011 176.870 0.035 0.000 1.092 65 L CA 1.511 56.349 54.840 -0.003 0.000 0.759 65 L CB -1.046 41.017 42.059 0.007 0.000 0.903 65 L HN 0.694 nan 8.230 nan 0.000 0.435 66 Y N -0.617 119.648 120.300 -0.059 0.000 2.128 66 Y HA -0.321 4.232 4.550 0.005 0.000 0.284 66 Y C 2.271 178.130 175.900 -0.069 0.000 1.154 66 Y CA 2.072 60.140 58.100 -0.053 0.000 1.149 66 Y CB -0.116 38.323 38.460 -0.035 0.000 0.976 66 Y HN 0.155 nan 8.280 nan 0.000 0.505 67 T N -0.482 113.912 114.554 -0.267 0.000 2.904 67 T HA -0.139 4.214 4.350 0.004 0.000 0.267 67 T C 1.646 176.145 174.700 -0.335 0.000 1.059 67 T CA 1.682 63.544 62.100 -0.397 0.000 1.137 67 T CB -0.432 68.246 68.868 -0.318 0.000 0.879 67 T HN 0.424 nan 8.240 nan 0.000 0.467 68 T N 1.218 115.622 114.554 -0.249 0.000 2.684 68 T HA -0.094 4.259 4.350 0.004 0.000 0.267 68 T C 2.230 176.827 174.700 -0.171 0.000 1.036 68 T CA 1.475 63.451 62.100 -0.207 0.000 1.148 68 T CB -0.873 67.907 68.868 -0.147 0.000 0.863 68 T HN 0.516 nan 8.240 nan 0.000 0.436 69 G N 2.179 110.894 108.800 -0.143 0.000 2.446 69 G HA2 -0.145 3.818 3.960 0.004 0.000 0.217 69 G HA3 -0.145 3.818 3.960 0.004 0.000 0.217 69 G C 0.983 175.773 174.900 -0.182 0.000 1.168 69 G CA 0.250 45.280 45.100 -0.118 0.000 0.771 69 G HN 0.379 nan 8.290 nan 0.000 0.551 73 S N 0.319 115.944 115.700 -0.125 0.000 2.368 73 S HA -0.229 4.244 4.470 0.004 0.000 0.225 73 S C 1.733 176.322 174.600 -0.018 0.000 1.030 73 S CA 1.607 59.746 58.200 -0.101 0.000 0.999 73 S CB -0.902 62.198 63.200 -0.167 0.000 0.844 73 S HN 0.602 nan 8.310 nan 0.000 0.459 74 H N 2.103 121.211 119.070 0.064 0.000 2.387 74 H HA 0.139 4.697 4.556 0.003 0.000 0.299 74 H C 2.604 178.015 175.328 0.138 0.000 1.099 74 H CA 1.305 57.427 56.048 0.123 0.000 1.315 74 H CB -0.940 28.904 29.762 0.136 0.000 1.380 74 H HN 0.615 nan 8.280 nan 0.000 0.513 75 A N 0.787 123.720 122.820 0.187 0.000 1.898 75 A HA -0.190 4.132 4.320 0.004 0.000 0.216 75 A C 2.431 180.087 177.584 0.120 0.000 1.181 75 A CA 1.568 53.672 52.037 0.112 0.000 0.620 75 A CB -0.525 18.487 19.000 0.019 0.000 0.819 75 A HN 0.444 nan 8.150 nan 0.000 0.442 76 Q N -0.629 119.232 119.800 0.102 0.000 2.084 76 Q HA -0.135 4.208 4.340 0.004 0.000 0.202 76 Q C 2.030 178.158 176.000 0.214 0.000 0.978 76 Q CA 1.593 57.473 55.803 0.128 0.000 0.844 76 Q CB -0.492 28.293 28.738 0.079 0.000 0.898 76 Q HN 0.591 nan 8.270 nan 0.000 0.426 77 G N -0.729 108.201 108.800 0.217 0.000 2.471 77 G HA2 -0.195 3.768 3.960 0.004 0.000 0.219 77 G HA3 -0.195 3.768 3.960 0.004 0.000 0.219 77 G C 1.257 176.319 174.900 0.269 0.000 1.125 77 G CA 1.151 46.410 45.100 0.265 0.000 0.775 77 G HN 0.334 nan 8.290 nan 0.000 0.548 78 T N -0.456 114.251 114.554 0.255 0.000 2.857 78 T HA -0.106 4.247 4.350 0.004 0.000 0.266 78 T C 1.885 176.679 174.700 0.156 0.000 1.048 78 T CA 1.071 63.301 62.100 0.216 0.000 1.139 78 T CB -0.270 68.740 68.868 0.237 0.000 0.874 78 T HN 0.459 nan 8.240 nan 0.000 0.455 79 Y N 1.893 122.224 120.300 0.052 0.000 2.181 79 Y HA -0.127 4.427 4.550 0.006 0.000 0.288 79 Y C 2.267 178.170 175.900 0.005 0.000 1.146 79 Y CA 1.475 59.578 58.100 0.005 0.000 1.164 79 Y CB -0.095 38.357 38.460 -0.014 0.000 0.982 79 Y HN 0.238 nan 8.280 nan 0.000 0.515 80 E N 0.371 120.491 120.200 -0.132 0.000 2.150 80 E HA -0.174 4.179 4.350 0.004 0.000 0.193 80 E C 2.322 178.808 176.600 -0.190 0.000 0.985 80 E CA 0.724 56.988 56.400 -0.227 0.000 0.814 80 E CB -0.246 29.454 29.700 -0.000 0.000 0.752 80 E HN 0.626 nan 8.360 nan 0.000 0.466 81 A N 1.716 124.499 122.820 -0.062 0.000 1.834 81 A HA -0.203 4.120 4.320 0.004 0.000 0.216 81 A C 1.213 178.723 177.584 -0.124 0.000 1.203 81 A CA 0.994 53.007 52.037 -0.041 0.000 0.621 81 A CB -0.552 18.490 19.000 0.071 0.000 0.841 81 A HN 0.155 nan 8.150 nan 0.000 0.446 85 L N -1.199 119.994 121.223 -0.050 0.000 2.805 85 L HA 0.596 4.939 4.340 0.004 0.000 0.237 85 L C 1.118 177.999 176.870 0.019 0.000 1.252 85 L CA 0.619 55.464 54.840 0.008 0.000 1.064 85 L CB -0.559 41.432 42.059 -0.113 0.000 1.361 85 L HN 0.523 nan 8.230 nan 0.000 0.474 86 H N 0.433 119.482 119.070 -0.034 0.000 2.361 86 H HA 0.084 4.643 4.556 0.005 0.000 0.308 86 H C 2.428 177.802 175.328 0.078 0.000 1.053 86 H CA 1.351 57.396 56.048 -0.006 0.000 1.377 86 H CB 0.336 30.065 29.762 -0.055 0.000 1.434 86 H HN 0.378 nan 8.280 nan 0.000 0.548 87 R N 0.502 121.091 120.500 0.147 0.000 2.081 87 R HA -0.161 4.182 4.340 0.004 0.000 0.235 87 R C 2.246 178.595 176.300 0.082 0.000 1.131 87 R CA 1.924 58.079 56.100 0.092 0.000 0.960 87 R CB -0.095 30.259 30.300 0.091 0.000 0.856 87 R HN 0.492 nan 8.270 nan 0.000 0.436 88 E N -0.474 119.809 120.200 0.139 0.000 2.017 88 E HA -0.202 4.151 4.350 0.004 0.000 0.193 88 E C 1.617 178.326 176.600 0.181 0.000 0.997 88 E CA 1.569 58.063 56.400 0.157 0.000 0.804 88 E CB -0.191 29.636 29.700 0.212 0.000 0.757 88 E HN 0.294 nan 8.360 nan 0.000 0.448 89 F N 0.685 120.651 119.950 0.025 0.000 2.216 89 F HA -0.059 4.472 4.527 0.006 0.000 0.300 89 F C 2.292 178.092 175.800 0.001 0.000 1.085 89 F CA 1.108 59.147 58.000 0.064 0.000 1.326 89 F CB -0.717 38.349 39.000 0.110 0.000 1.027 89 F HN 0.168 nan 8.300 nan 0.000 0.497 90 A N -0.397 122.472 122.820 0.082 0.000 1.930 90 A HA -0.154 4.169 4.320 0.004 0.000 0.217 90 A C 2.100 179.693 177.584 0.015 0.000 1.175 90 A CA 1.576 53.605 52.037 -0.015 0.000 0.627 90 A CB -0.592 18.333 19.000 -0.124 0.000 0.815 90 A HN 0.415 nan 8.150 nan 0.000 0.443 91 E N -0.584 119.629 120.200 0.021 0.000 2.299 91 E HA 0.080 4.433 4.350 0.004 0.000 0.193 91 E C 1.294 177.890 176.600 -0.007 0.000 0.998 91 E CA 0.361 56.767 56.400 0.010 0.000 0.851 91 E CB -0.037 29.671 29.700 0.013 0.000 0.795 91 E HN 0.561 nan 8.360 nan 0.000 0.492 92 L N 0.771 121.981 121.223 -0.023 0.000 2.592 92 L HA 0.208 4.551 4.340 0.004 0.000 0.227 92 L C 0.157 176.999 176.870 -0.048 0.000 1.127 92 L CA 0.073 54.874 54.840 -0.066 0.000 0.884 92 L CB 0.321 42.294 42.059 -0.143 0.000 1.065 92 L HN -0.007 nan 8.230 nan 0.000 0.457 93 L N -0.992 120.234 121.223 0.004 0.000 2.371 93 L HA 0.326 4.668 4.340 0.004 0.000 0.262 93 L C 0.170 177.063 176.870 0.038 0.000 1.006 93 L CA -0.720 54.144 54.840 0.039 0.000 0.818 93 L CB 2.064 44.184 42.059 0.103 0.000 1.354 93 L HN -0.121 nan 8.230 nan 0.000 0.415 94 E N 2.718 122.943 120.200 0.043 0.000 2.594 94 E HA 0.176 4.529 4.350 0.004 0.000 0.300 94 E C -0.185 176.443 176.600 0.047 0.000 1.568 94 E CA 0.042 56.465 56.400 0.038 0.000 1.811 94 E CB -0.141 29.581 29.700 0.036 0.000 1.458 94 E HN 0.415 nan 8.360 nan 0.000 0.470 95 I N 2.587 123.185 120.570 0.046 0.000 2.349 95 I HA -0.072 4.101 4.170 0.004 0.000 0.302 95 I C 1.178 177.319 176.117 0.039 0.000 1.180 95 I CA -0.066 61.261 61.300 0.046 0.000 1.405 95 I CB -0.206 37.814 38.000 0.033 0.000 1.474 95 I HN 0.054 nan 8.210 nan 0.000 0.632 96 S N 3.312 119.040 115.700 0.047 0.000 2.589 96 S HA 0.058 4.530 4.470 0.004 0.000 0.265 96 S C 0.941 175.571 174.600 0.050 0.000 1.342 96 S CA -0.398 57.829 58.200 0.045 0.000 1.005 96 S CB 1.480 64.708 63.200 0.046 0.000 0.909 96 S HN 0.580 nan 8.310 nan 0.000 0.555 97 E N 0.103 120.333 120.200 0.050 0.000 2.371 97 E HA 0.015 4.368 4.350 0.004 0.000 0.194 97 E C 1.843 178.478 176.600 0.057 0.000 1.012 97 E CA 0.902 57.335 56.400 0.056 0.000 0.860 97 E CB -0.113 29.619 29.700 0.053 0.000 0.811 97 E HN 0.860 nan 8.360 nan 0.000 0.502 98 E N 0.618 120.850 120.200 0.054 0.000 2.047 98 E HA -0.214 4.139 4.350 0.004 0.000 0.191 98 E C 1.585 178.227 176.600 0.070 0.000 0.987 98 E CA 1.343 57.777 56.400 0.056 0.000 0.799 98 E CB 0.009 29.738 29.700 0.048 0.000 0.752 98 E HN 0.262 nan 8.360 nan 0.000 0.449 99 E N 0.219 120.464 120.200 0.075 0.000 2.085 99 E HA -0.177 4.175 4.350 0.004 0.000 0.194 99 E C 2.199 178.874 176.600 0.125 0.000 0.994 99 E CA 1.034 57.492 56.400 0.096 0.000 0.801 99 E CB -0.049 29.706 29.700 0.092 0.000 0.743 99 E HN 0.197 nan 8.360 nan 0.000 0.453 100 R N 0.579 121.138 120.500 0.098 0.000 2.249 100 R HA -0.126 4.217 4.340 0.004 0.000 0.230 100 R C 1.930 178.316 176.300 0.142 0.000 1.121 100 R CA 0.975 57.132 56.100 0.095 0.000 0.997 100 R CB -0.009 30.326 30.300 0.057 0.000 0.867 100 R HN 0.094 nan 8.270 nan 0.000 0.465 101 K N -0.201 120.275 120.400 0.126 0.000 2.099 101 K HA 0.090 4.413 4.320 0.004 0.000 0.203 101 K C 1.723 178.401 176.600 0.130 0.000 1.047 101 K CA 0.841 57.200 56.287 0.119 0.000 0.963 101 K CB 0.192 32.740 32.500 0.080 0.000 0.759 101 K HN 0.034 nan 8.250 nan 0.000 0.451 102 A N 1.180 124.069 122.820 0.116 0.000 2.252 102 A HA -0.006 4.317 4.320 0.004 0.000 0.207 102 A C 0.304 177.947 177.584 0.099 0.000 1.194 102 A CA -0.121 51.967 52.037 0.086 0.000 0.809 102 A CB -0.726 18.314 19.000 0.066 0.000 0.814 102 A HN 0.304 nan 8.150 nan 0.000 0.482 103 F N 1.532 121.498 119.950 0.027 0.000 2.506 103 F HA 0.380 4.907 4.527 0.001 0.000 0.371 103 F C 0.189 175.996 175.800 0.013 0.000 1.078 103 F CA 0.064 58.073 58.000 0.015 0.000 1.195 103 F CB 0.437 39.451 39.000 0.022 0.000 1.099 103 F HN -0.032 nan 8.300 nan 0.000 0.548 104 K N 8.154 128.027 120.400 -0.879 0.000 2.324 104 K HA 0.391 4.714 4.320 0.004 0.000 0.253 104 K C -2.621 173.310 176.600 -1.116 0.000 0.932 104 K CA -2.019 53.807 56.287 -0.768 0.000 0.799 104 K CB 1.810 34.117 32.500 -0.321 0.000 1.154 104 K HN 0.375 nan 8.250 nan 0.000 0.425 105 P HA -0.045 nan 4.420 nan 0.000 0.271 105 P C -0.160 177.046 177.300 -0.156 0.000 1.216 105 P CA -0.112 62.554 63.100 -0.723 0.000 0.771 105 P CB 0.830 31.840 31.700 -1.151 0.000 0.864 106 S N 3.573 119.149 115.700 -0.206 0.000 2.596 106 S HA 0.181 4.654 4.470 0.004 0.000 0.260 106 S C -1.591 172.734 174.600 -0.457 0.000 1.336 106 S CA -0.826 57.209 58.200 -0.274 0.000 0.993 106 S CB -0.510 62.566 63.200 -0.208 0.000 0.923 106 S HN 0.260 nan 8.310 nan 0.000 0.567 107 P HA -0.027 nan 4.420 nan 0.000 0.215 107 P C 1.481 178.623 177.300 -0.264 0.000 1.153 107 P CA 1.416 63.946 63.100 -0.951 0.000 0.853 107 P CB -0.410 30.693 31.700 -0.995 0.000 0.788 108 T N -0.466 113.967 114.554 -0.202 0.000 2.746 108 T HA -0.131 4.222 4.350 0.004 0.000 0.267 108 T C 1.915 176.679 174.700 0.106 0.000 1.039 108 T CA 1.725 63.809 62.100 -0.026 0.000 1.142 108 T CB -0.947 67.875 68.868 -0.076 0.000 0.866 108 T HN 0.050 nan 8.240 nan 0.000 0.444 109 A N 0.278 123.159 122.820 0.103 0.000 1.902 109 A HA -0.078 4.244 4.320 0.004 0.000 0.217 109 A C 2.103 179.897 177.584 0.349 0.000 1.181 109 A CA 1.418 53.651 52.037 0.327 0.000 0.623 109 A CB -0.949 18.182 19.000 0.218 0.000 0.818 109 A HN 0.583 nan 8.150 nan 0.000 0.443 110 Y N 0.973 121.359 120.300 0.143 0.000 2.200 110 Y HA -0.144 4.405 4.550 -0.002 0.000 0.290 110 Y C 2.769 178.754 175.900 0.141 0.000 1.137 110 Y CA 1.728 59.957 58.100 0.214 0.000 1.163 110 Y CB -0.277 38.351 38.460 0.280 0.000 0.988 110 Y HN 0.299 nan 8.280 nan 0.000 0.518 111 S N -0.537 115.228 115.700 0.109 0.000 2.368 111 S HA -0.190 4.282 4.470 0.004 0.000 0.224 111 S C 1.717 176.091 174.600 -0.377 0.000 1.029 111 S CA 1.196 59.360 58.200 -0.060 0.000 0.988 111 S CB -0.732 62.482 63.200 0.023 0.000 0.838 111 S HN 0.593 nan 8.310 nan 0.000 0.462 112 Y N 3.158 123.111 120.300 -0.578 0.000 2.114 112 Y HA -0.177 4.376 4.550 0.005 0.000 0.284 112 Y C 2.873 178.653 175.900 -0.201 0.000 1.143 112 Y CA 1.747 59.475 58.100 -0.619 0.000 1.135 112 Y CB -1.453 36.881 38.460 -0.210 0.000 0.980 112 Y HN 0.417 nan 8.280 nan 0.000 0.499 113 T N -2.442 112.097 114.554 -0.026 0.000 2.759 113 T HA -0.173 4.179 4.350 0.004 0.000 0.269 113 T C 2.177 176.776 174.700 -0.168 0.000 1.042 113 T CA 1.701 63.677 62.100 -0.207 0.000 1.140 113 T CB -0.847 67.869 68.868 -0.253 0.000 0.864 113 T HN 0.245 nan 8.240 nan 0.000 0.455 114 S N 0.681 116.282 115.700 -0.165 0.000 2.382 114 S HA -0.020 4.453 4.470 0.004 0.000 0.228 114 S C 1.071 175.693 174.600 0.036 0.000 1.027 114 S CA 0.815 58.965 58.200 -0.082 0.000 0.991 114 S CB -0.553 62.536 63.200 -0.184 0.000 0.823 114 S HN 0.886 nan 8.310 nan 0.000 0.469 118 R N 1.317 121.817 120.500 -0.000 0.000 2.127 118 R HA -0.144 4.198 4.340 0.004 0.000 0.238 118 R C 1.982 178.233 176.300 -0.081 0.000 1.134 118 R CA 1.975 58.062 56.100 -0.021 0.000 0.975 118 R CB -0.083 30.237 30.300 0.034 0.000 0.865 118 R HN 0.436 nan 8.270 nan 0.000 0.447 119 S N -0.503 115.108 115.700 -0.149 0.000 2.423 119 S HA -0.070 4.403 4.470 0.004 0.000 0.231 119 S C 2.012 176.520 174.600 -0.155 0.000 1.014 119 S CA 1.198 59.312 58.200 -0.143 0.000 0.965 119 S CB -0.313 62.781 63.200 -0.177 0.000 0.785 119 S HN 0.148 nan 8.310 nan 0.000 0.495 120 V N 1.450 121.257 119.914 -0.179 0.000 2.407 120 V HA -0.062 4.061 4.120 0.004 0.000 0.248 120 V C 2.427 178.351 176.094 -0.283 0.000 1.055 120 V CA 1.295 63.445 62.300 -0.250 0.000 1.049 120 V CB -0.839 30.721 31.823 -0.440 0.000 0.662 120 V HN 0.389 nan 8.190 nan 0.000 0.455 121 L N 1.129 122.231 121.223 -0.202 0.000 2.353 121 L HA -0.110 4.233 4.340 0.004 0.000 0.220 121 L C 2.636 179.410 176.870 -0.159 0.000 1.133 121 L CA 2.049 56.798 54.840 -0.151 0.000 0.798 121 L CB -0.974 41.032 42.059 -0.087 0.000 0.922 121 L HN 0.582 nan 8.230 nan 0.000 0.445 122 S N -1.128 114.464 115.700 -0.181 0.000 2.474 122 S HA 0.005 4.477 4.470 0.004 0.000 0.235 122 S C 1.781 176.223 174.600 -0.262 0.000 0.997 122 S CA 0.585 58.684 58.200 -0.167 0.000 0.949 122 S CB -0.630 62.491 63.200 -0.132 0.000 0.766 122 S HN 0.541 nan 8.310 nan 0.000 0.517 123 G N 1.409 109.901 108.800 -0.513 0.000 2.180 123 G HA2 -0.298 3.665 3.960 0.004 0.000 0.263 123 G HA3 -0.298 3.665 3.960 0.004 0.000 0.263 123 G C -0.095 174.452 174.900 -0.588 0.000 0.989 123 G CA 0.373 44.929 45.100 -0.907 0.000 0.692 123 G HN 0.750 nan 8.290 nan 0.000 0.526 124 N N -0.421 118.071 118.700 -0.347 0.000 2.479 124 N HA 0.461 5.203 4.740 0.004 0.000 0.261 124 N C 0.744 176.242 175.510 -0.020 0.000 0.979 124 N CA -1.018 51.963 53.050 -0.116 0.000 0.930 124 N CB 0.661 39.099 38.487 -0.082 0.000 1.172 124 N HN 0.018 nan 8.380 nan 0.000 0.499 125 F N 4.482 124.406 119.950 -0.043 0.000 2.161 125 F HA -0.083 4.445 4.527 0.002 0.000 0.300 125 F C 1.849 177.657 175.800 0.014 0.000 1.089 125 F CA 1.870 59.884 58.000 0.023 0.000 1.282 125 F CB -0.332 38.709 39.000 0.067 0.000 1.010 125 F HN 0.611 nan 8.300 nan 0.000 0.485 126 A N -0.045 122.648 122.820 -0.212 0.000 1.933 126 A HA -0.200 4.123 4.320 0.004 0.000 0.218 126 A C 2.172 179.630 177.584 -0.210 0.000 1.175 126 A CA 1.853 53.698 52.037 -0.319 0.000 0.628 126 A CB -0.815 18.067 19.000 -0.197 0.000 0.814 126 A HN 0.563 nan 8.150 nan 0.000 0.444 127 E N -0.535 119.595 120.200 -0.118 0.000 2.152 127 E HA -0.062 4.291 4.350 0.004 0.000 0.192 127 E C 1.821 178.402 176.600 -0.032 0.000 0.983 127 E CA 0.871 57.247 56.400 -0.040 0.000 0.818 127 E CB -0.191 29.485 29.700 -0.039 0.000 0.758 127 E HN 0.712 nan 8.360 nan 0.000 0.467 128 I N 0.653 121.176 120.570 -0.079 0.000 2.202 128 I HA -0.234 3.939 4.170 0.004 0.000 0.242 128 I C 2.381 178.468 176.117 -0.049 0.000 1.091 128 I CA 0.495 61.765 61.300 -0.050 0.000 1.368 128 I CB -0.100 37.921 38.000 0.035 0.000 1.058 128 I HN 0.137 nan 8.210 nan 0.000 0.410 129 L N 1.316 122.422 121.223 -0.195 0.000 2.046 129 L HA -0.146 4.196 4.340 0.004 0.000 0.208 129 L C 2.551 179.516 176.870 0.158 0.000 1.077 129 L CA 2.066 56.823 54.840 -0.139 0.000 0.747 129 L CB -0.780 40.982 42.059 -0.496 0.000 0.896 129 L HN 0.196 nan 8.230 nan 0.000 0.432 130 A N -0.651 122.318 122.820 0.248 0.000 1.978 130 A HA -0.112 4.211 4.320 0.004 0.000 0.220 130 A C 2.404 180.233 177.584 0.408 0.000 1.170 130 A CA 1.698 54.072 52.037 0.562 0.000 0.636 130 A CB -1.019 18.293 19.000 0.520 0.000 0.810 130 A HN 0.562 nan 8.150 nan 0.000 0.448 131 A N -0.690 122.276 122.820 0.243 0.000 2.014 131 A HA 0.159 4.482 4.320 0.004 0.000 0.218 131 A C 1.997 179.721 177.584 0.232 0.000 1.163 131 A CA 1.184 53.351 52.037 0.216 0.000 0.652 131 A CB -0.357 18.648 19.000 0.009 0.000 0.808 131 A HN 0.465 nan 8.150 nan 0.000 0.449 132 L N -1.086 120.262 121.223 0.207 0.000 2.416 132 L HA 0.045 4.387 4.340 0.004 0.000 0.216 132 L C 2.281 179.396 176.870 0.409 0.000 1.098 132 L CA 0.093 55.114 54.840 0.303 0.000 0.840 132 L CB -0.289 41.895 42.059 0.208 0.000 0.981 132 L HN 0.386 nan 8.230 nan 0.000 0.462 133 L N 1.607 123.016 121.223 0.310 0.000 2.017 133 L HA -0.060 4.283 4.340 0.004 0.000 0.208 133 L C -0.519 176.531 176.870 0.301 0.000 1.073 133 L CA 2.178 57.201 54.840 0.305 0.000 0.745 133 L CB -1.431 40.752 42.059 0.207 0.000 0.894 133 L HN 0.054 nan 8.230 nan 0.000 0.432 134 P HA -0.149 nan 4.420 nan 0.000 0.218 134 P C 2.163 179.492 177.300 0.050 0.000 1.149 134 P CA 1.423 64.486 63.100 -0.061 0.000 0.817 134 P CB -0.327 31.159 31.700 -0.356 0.000 0.785 135 C N -1.804 117.565 119.300 0.116 0.000 2.401 135 C HA -0.215 4.247 4.460 0.004 0.000 0.276 135 C C 2.371 177.323 174.990 -0.063 0.000 1.233 135 C CA 1.052 60.045 59.018 -0.042 0.000 1.753 135 C CB -1.899 25.840 27.740 -0.003 0.000 2.029 135 C HN 0.141 nan 8.230 nan 0.000 0.478 136 Y N -1.381 118.999 120.300 0.134 0.000 2.153 136 Y HA -0.058 4.494 4.550 0.004 0.000 0.289 136 Y C 2.441 178.566 175.900 0.375 0.000 1.119 136 Y CA 2.115 60.325 58.100 0.183 0.000 1.116 136 Y CB -0.912 37.547 38.460 -0.002 0.000 1.004 136 Y HN 0.436 nan 8.280 nan 0.000 0.501 137 W N 0.600 122.109 121.300 0.348 0.000 2.388 137 W HA -0.153 4.509 4.660 0.003 0.000 0.294 137 W C 2.140 178.861 176.519 0.336 0.000 1.212 137 W CA 1.114 58.710 57.345 0.418 0.000 1.271 137 W CB -0.828 28.947 29.460 0.524 0.000 1.126 137 W HN 0.155 nan 8.180 nan 0.000 0.535 138 L N -0.527 120.689 121.223 -0.013 0.000 2.056 138 L HA -0.254 4.089 4.340 0.004 0.000 0.207 138 L C 2.467 179.375 176.870 0.064 0.000 1.078 138 L CA 1.693 56.175 54.840 -0.595 0.000 0.749 138 L CB -0.915 40.566 42.059 -0.962 0.000 0.901 138 L HN -0.166 nan 8.230 nan 0.000 0.433 139 Y N -1.183 119.150 120.300 0.055 0.000 2.207 139 Y HA -0.325 4.229 4.550 0.006 0.000 0.287 139 Y C 2.450 178.495 175.900 0.243 0.000 1.156 139 Y CA 2.012 60.136 58.100 0.041 0.000 1.182 139 Y CB -0.801 37.464 38.460 -0.325 0.000 0.979 139 Y HN 0.343 nan 8.280 nan 0.000 0.521 140 Y N 0.815 121.460 120.300 0.574 0.000 2.163 140 Y HA -0.198 4.354 4.550 0.004 0.000 0.288 140 Y C 2.200 178.349 175.900 0.414 0.000 1.136 140 Y CA 1.917 60.363 58.100 0.577 0.000 1.147 140 Y CB -0.480 38.335 38.460 0.591 0.000 0.987 140 Y HN 0.148 nan 8.280 nan 0.000 0.509 141 E N -0.654 119.692 120.200 0.244 0.000 2.077 141 E HA -0.172 4.180 4.350 0.004 0.000 0.193 141 E C 2.276 178.887 176.600 0.019 0.000 0.989 141 E CA 1.513 57.986 56.400 0.121 0.000 0.800 141 E CB -0.215 29.769 29.700 0.474 0.000 0.746 141 E HN 0.359 nan 8.360 nan 0.000 0.452 142 V N 0.671 120.685 119.914 0.166 0.000 2.295 142 V HA -0.215 3.908 4.120 0.004 0.000 0.246 142 V C 2.340 178.462 176.094 0.047 0.000 1.049 142 V CA 2.051 64.433 62.300 0.137 0.000 1.024 142 V CB -0.894 31.007 31.823 0.130 0.000 0.648 142 V HN 0.400 nan 8.190 nan 0.000 0.447 143 G N -0.302 108.521 108.800 0.038 0.000 2.418 143 G HA2 -0.287 3.675 3.960 0.004 0.000 0.217 143 G HA3 -0.287 3.675 3.960 0.004 0.000 0.217 143 G C 1.535 176.437 174.900 0.004 0.000 1.158 143 G CA 0.899 46.042 45.100 0.073 0.000 0.771 143 G HN 0.605 nan 8.290 nan 0.000 0.545 144 E N 0.693 120.790 120.200 -0.172 0.000 2.110 144 E HA -0.180 4.173 4.350 0.004 0.000 0.193 144 E C 2.235 178.790 176.600 -0.075 0.000 0.988 144 E CA 1.272 57.567 56.400 -0.175 0.000 0.804 144 E CB -0.262 29.189 29.700 -0.415 0.000 0.745 144 E HN 0.389 nan 8.360 nan 0.000 0.458 145 K N -0.034 120.298 120.400 -0.114 0.000 2.288 145 K HA 0.049 4.371 4.320 0.004 0.000 0.201 145 K C 1.841 178.486 176.600 0.074 0.000 1.048 145 K CA 0.632 56.853 56.287 -0.110 0.000 0.956 145 K CB 0.138 32.465 32.500 -0.289 0.000 0.746 145 K HN 0.208 nan 8.250 nan 0.000 0.461 146 L N 0.423 121.697 121.223 0.085 0.000 2.640 146 L HA 0.109 4.451 4.340 0.004 0.000 0.230 146 L C 1.399 178.319 176.870 0.084 0.000 1.123 146 L CA -0.115 54.783 54.840 0.097 0.000 0.900 146 L CB 0.074 42.175 42.059 0.070 0.000 1.146 146 L HN 0.137 nan 8.230 nan 0.000 0.484 147 L N -0.069 121.230 121.223 0.127 0.000 2.046 147 L HA -0.151 4.191 4.340 0.004 0.000 0.208 147 L C 1.901 178.824 176.870 0.087 0.000 1.077 147 L CA 0.753 55.656 54.840 0.105 0.000 0.747 147 L CB -0.481 41.644 42.059 0.110 0.000 0.896 147 L HN 0.482 nan 8.230 nan 0.000 0.432 151 P HA 0.401 nan 4.420 nan 0.000 0.287 151 P C 0.676 177.962 177.300 -0.023 0.000 1.281 151 P CA -0.419 62.698 63.100 0.029 0.000 0.781 151 P CB 1.532 33.306 31.700 0.122 0.000 0.903 152 G N 2.898 111.609 108.800 -0.148 0.000 3.455 152 G HA2 0.109 4.072 3.960 0.004 0.000 0.250 152 G HA3 0.109 4.072 3.960 0.004 0.000 0.250 152 G C -0.087 174.451 174.900 -0.603 0.000 1.071 152 G CA -0.168 44.745 45.100 -0.311 0.000 1.812 152 G HN 0.603 nan 8.290 nan 0.000 0.643 153 H N -0.137 118.858 119.070 -0.126 0.000 3.018 153 H HA 0.155 4.714 4.556 0.005 0.000 0.334 153 H C -2.140 173.038 175.328 -0.251 0.000 0.983 153 H CA -1.438 54.456 56.048 -0.258 0.000 1.363 153 H CB 2.670 32.129 29.762 -0.505 0.000 1.668 153 H HN -0.001 nan 8.280 nan 0.000 0.513 154 P HA -0.161 nan 4.420 nan 0.000 0.216 154 P C 1.663 178.866 177.300 -0.163 0.000 1.150 154 P CA 0.701 63.737 63.100 -0.107 0.000 0.843 154 P CB 0.470 32.111 31.700 -0.099 0.000 0.787 155 I N -1.749 118.620 120.570 -0.335 0.000 2.226 155 I HA -0.251 3.922 4.170 0.004 0.000 0.245 155 I C 1.891 177.800 176.117 -0.348 0.000 1.100 155 I CA 1.678 62.670 61.300 -0.512 0.000 1.374 155 I CB -0.883 36.666 38.000 -0.752 0.000 1.057 155 I HN -0.100 nan 8.210 nan 0.000 0.413 156 Y N 0.486 120.592 120.300 -0.324 0.000 2.263 156 Y HA -0.119 4.433 4.550 0.004 0.000 0.292 156 Y C 2.603 178.507 175.900 0.006 0.000 1.130 156 Y CA 0.907 58.861 58.100 -0.243 0.000 1.179 156 Y CB -1.353 36.935 38.460 -0.287 0.000 0.998 156 Y HN 0.318 nan 8.280 nan 0.000 0.532 157 Q N 0.023 119.901 119.800 0.131 0.000 2.084 157 Q HA -0.225 4.118 4.340 0.004 0.000 0.202 157 Q C 2.198 178.293 176.000 0.159 0.000 0.978 157 Q CA 1.867 57.740 55.803 0.117 0.000 0.844 157 Q CB -0.154 28.612 28.738 0.047 0.000 0.898 157 Q HN 0.153 nan 8.270 nan 0.000 0.426 158 K N 0.119 120.611 120.400 0.154 0.000 2.097 158 K HA -0.178 4.145 4.320 0.004 0.000 0.205 158 K C 1.449 178.230 176.600 0.302 0.000 1.050 158 K CA 1.140 57.542 56.287 0.192 0.000 0.938 158 K CB -0.416 32.203 32.500 0.198 0.000 0.718 158 K HN 0.324 nan 8.250 nan 0.000 0.442 159 W N 0.695 122.143 121.300 0.247 0.000 2.355 159 W HA -0.109 4.553 4.660 0.003 0.000 0.309 159 W C 1.527 178.202 176.519 0.261 0.000 1.206 159 W CA 1.890 59.461 57.345 0.378 0.000 1.284 159 W CB -0.142 29.631 29.460 0.521 0.000 1.145 159 W HN 0.014 nan 8.180 nan 0.000 0.502 160 I N 0.290 121.200 120.570 0.567 0.000 2.226 160 I HA -0.204 3.969 4.170 0.004 0.000 0.245 160 I C 2.601 178.816 176.117 0.162 0.000 1.100 160 I CA 1.556 63.076 61.300 0.367 0.000 1.374 160 I CB -1.210 36.966 38.000 0.292 0.000 1.057 160 I HN 0.172 nan 8.210 nan 0.000 0.413 161 G N -0.001 108.878 108.800 0.132 0.000 2.422 161 G HA2 -0.178 3.785 3.960 0.004 0.000 0.218 161 G HA3 -0.178 3.785 3.960 0.004 0.000 0.218 161 G C 1.637 176.565 174.900 0.046 0.000 1.140 161 G CA 1.212 46.368 45.100 0.093 0.000 0.775 161 G HN 0.287 nan 8.290 nan 0.000 0.545 162 T N 0.334 114.831 114.554 -0.096 0.000 2.668 162 T HA -0.093 4.260 4.350 0.004 0.000 0.262 162 T C 2.053 176.594 174.700 -0.265 0.000 1.045 162 T CA 1.217 63.159 62.100 -0.263 0.000 1.152 162 T CB -0.326 68.146 68.868 -0.660 0.000 0.864 162 T HN 0.317 nan 8.240 nan 0.000 0.419 163 Y N 0.980 121.169 120.300 -0.186 0.000 2.475 163 Y HA 0.299 4.851 4.550 0.004 0.000 0.289 163 Y C 2.586 178.610 175.900 0.207 0.000 1.121 163 Y CA -0.041 57.910 58.100 -0.250 0.000 1.257 163 Y CB -0.629 37.534 38.460 -0.496 0.000 1.026 163 Y HN 0.277 nan 8.280 nan 0.000 0.555 164 G N -0.508 108.447 108.800 0.258 0.000 2.939 164 G HA2 0.190 4.153 3.960 0.004 0.000 0.210 164 G HA3 0.190 4.153 3.960 0.004 0.000 0.210 164 G C 0.993 176.119 174.900 0.376 0.000 1.160 164 G CA 0.388 45.631 45.100 0.239 0.000 0.770 164 G HN 0.421 nan 8.290 nan 0.000 0.543 165 G N -0.267 108.762 108.800 0.382 0.000 2.562 165 G HA2 0.316 4.278 3.960 0.004 0.000 0.275 165 G HA3 0.316 4.278 3.960 0.004 0.000 0.275 165 G C 0.249 175.392 174.900 0.405 0.000 1.196 165 G CA 0.026 45.339 45.100 0.354 0.000 0.908 165 G HN 0.105 nan 8.290 nan 0.000 0.524 166 D N -0.937 119.652 120.400 0.314 0.000 2.149 166 D HA -0.121 4.522 4.640 0.004 0.000 0.201 166 D C 1.854 178.305 176.300 0.252 0.000 0.972 166 D CA 1.075 55.222 54.000 0.246 0.000 0.835 166 D CB -0.009 40.906 40.800 0.192 0.000 0.966 166 D HN 0.515 nan 8.370 nan 0.000 0.476 167 W N 0.157 121.540 121.300 0.138 0.000 2.335 167 W HA -0.246 4.415 4.660 0.003 0.000 0.311 167 W C 1.708 178.332 176.519 0.176 0.000 1.213 167 W CA 1.301 58.727 57.345 0.136 0.000 1.274 167 W CB -0.739 28.803 29.460 0.136 0.000 1.148 167 W HN 0.037 nan 8.180 nan 0.000 0.498 168 F N 1.350 121.300 119.950 -0.000 0.000 2.259 168 F HA -0.003 4.526 4.527 0.003 0.000 0.298 168 F C 2.673 178.377 175.800 -0.160 0.000 1.088 168 F CA 1.980 59.848 58.000 -0.220 0.000 1.358 168 F CB -0.679 38.420 39.000 0.165 0.000 1.040 168 F HN -0.187 nan 8.300 nan 0.000 0.505 169 R N 0.222 120.680 120.500 -0.069 0.000 2.105 169 R HA -0.199 4.143 4.340 0.004 0.000 0.239 169 R C 2.092 178.141 176.300 -0.418 0.000 1.135 169 R CA 1.906 57.738 56.100 -0.446 0.000 0.967 169 R CB -0.327 29.808 30.300 -0.276 0.000 0.861 169 R HN 0.413 nan 8.270 nan 0.000 0.442 170 Q N -0.332 119.293 119.800 -0.292 0.000 2.137 170 Q HA -0.133 4.210 4.340 0.004 0.000 0.198 170 Q C 2.162 177.965 176.000 -0.328 0.000 0.960 170 Q CA 1.284 56.939 55.803 -0.246 0.000 0.847 170 Q CB 0.168 28.824 28.738 -0.137 0.000 0.915 170 Q HN 0.460 nan 8.270 nan 0.000 0.448 171 Q N -0.401 119.122 119.800 -0.462 0.000 2.079 171 Q HA -0.135 4.207 4.340 0.004 0.000 0.200 171 Q C 2.174 177.800 176.000 -0.623 0.000 0.974 171 Q CA 1.406 56.891 55.803 -0.530 0.000 0.840 171 Q CB -0.002 28.366 28.738 -0.616 0.000 0.898 171 Q HN 0.190 nan 8.270 nan 0.000 0.430 172 V N 1.221 120.749 119.914 -0.643 0.000 2.332 172 V HA -0.298 3.825 4.120 0.004 0.000 0.248 172 V C 2.099 177.897 176.094 -0.493 0.000 1.055 172 V CA 2.047 64.022 62.300 -0.543 0.000 1.038 172 V CB -0.486 31.065 31.823 -0.454 0.000 0.651 172 V HN 0.384 nan 8.190 nan 0.000 0.450 173 E N -0.386 119.553 120.200 -0.434 0.000 2.077 173 E HA -0.274 4.078 4.350 0.004 0.000 0.193 173 E C 2.335 178.770 176.600 -0.276 0.000 0.989 173 E CA 1.469 57.667 56.400 -0.337 0.000 0.800 173 E CB -0.085 29.462 29.700 -0.255 0.000 0.746 173 E HN 0.704 nan 8.360 nan 0.000 0.452 174 E N 0.052 120.091 120.200 -0.268 0.000 2.058 174 E HA -0.252 4.101 4.350 0.004 0.000 0.194 174 E C 2.101 178.571 176.600 -0.217 0.000 0.997 174 E CA 1.133 57.416 56.400 -0.194 0.000 0.801 174 E CB 0.132 29.731 29.700 -0.167 0.000 0.746 174 E HN 0.200 nan 8.360 nan 0.000 0.450 175 Q N 0.159 119.740 119.800 -0.365 0.000 2.119 175 Q HA -0.110 4.233 4.340 0.004 0.000 0.201 175 Q C 2.381 178.265 176.000 -0.192 0.000 0.972 175 Q CA 0.946 56.542 55.803 -0.345 0.000 0.847 175 Q CB -0.142 28.190 28.738 -0.676 0.000 0.903 175 Q HN 0.480 nan 8.270 nan 0.000 0.433 176 I N 1.343 121.747 120.570 -0.278 0.000 2.252 176 I HA -0.265 3.907 4.170 0.004 0.000 0.245 176 I C 1.813 177.888 176.117 -0.070 0.000 1.102 176 I CA 0.842 61.981 61.300 -0.269 0.000 1.385 176 I CB -0.288 37.378 38.000 -0.557 0.000 1.064 176 I HN 0.174 nan 8.210 nan 0.000 0.414 177 N N 0.810 119.456 118.700 -0.089 0.000 2.142 177 N HA -0.186 4.556 4.740 0.004 0.000 0.186 177 N C 1.896 177.429 175.510 0.039 0.000 1.023 177 N CA 1.059 54.098 53.050 -0.019 0.000 0.852 177 N CB -0.458 38.006 38.487 -0.039 0.000 0.998 177 N HN 0.305 nan 8.380 nan 0.000 0.424 178 R N 0.173 120.693 120.500 0.034 0.000 2.103 178 R HA -0.141 4.202 4.340 0.004 0.000 0.242 178 R C 2.169 178.532 176.300 0.105 0.000 1.142 178 R CA 1.260 57.404 56.100 0.073 0.000 0.960 178 R CB -0.456 29.889 30.300 0.074 0.000 0.858 178 R HN 0.207 nan 8.270 nan 0.000 0.439 179 F N 1.352 121.284 119.950 -0.031 0.000 2.102 179 F HA -0.212 4.317 4.527 0.003 0.000 0.298 179 F C 1.734 177.558 175.800 0.041 0.000 1.105 179 F CA 1.823 59.826 58.000 0.005 0.000 1.239 179 F CB -0.101 38.934 39.000 0.057 0.000 0.991 179 F HN 0.069 nan 8.300 nan 0.000 0.474 180 D N 0.123 120.691 120.400 0.281 0.000 2.178 180 D HA -0.163 4.480 4.640 0.004 0.000 0.202 180 D C 2.051 178.365 176.300 0.025 0.000 0.974 180 D CA 1.214 55.308 54.000 0.157 0.000 0.841 180 D CB -0.276 40.625 40.800 0.168 0.000 0.953 180 D HN 0.388 nan 8.370 nan 0.000 0.478 181 E N 0.577 120.793 120.200 0.027 0.000 2.051 181 E HA -0.109 4.244 4.350 0.004 0.000 0.192 181 E C 2.254 178.834 176.600 -0.033 0.000 0.991 181 E CA 0.724 57.129 56.400 0.008 0.000 0.799 181 E CB -0.226 29.496 29.700 0.036 0.000 0.748 181 E HN 0.198 nan 8.360 nan 0.000 0.449 182 L N -0.284 120.902 121.223 -0.062 0.000 2.056 182 L HA -0.124 4.219 4.340 0.004 0.000 0.207 182 L C 2.456 179.210 176.870 -0.193 0.000 1.078 182 L CA 1.111 55.887 54.840 -0.106 0.000 0.749 182 L CB -0.479 41.493 42.059 -0.146 0.000 0.901 182 L HN 0.202 nan 8.230 nan 0.000 0.433 183 A N -0.317 122.330 122.820 -0.289 0.000 1.902 183 A HA -0.254 4.069 4.320 0.004 0.000 0.217 183 A C 2.193 179.594 177.584 -0.304 0.000 1.181 183 A CA 1.796 53.597 52.037 -0.393 0.000 0.623 183 A CB -0.484 18.255 19.000 -0.434 0.000 0.818 183 A HN 0.420 nan 8.150 nan 0.000 0.443 184 E N 0.396 120.489 120.200 -0.178 0.000 2.085 184 E HA -0.169 4.184 4.350 0.004 0.000 0.194 184 E C 0.608 177.138 176.600 -0.117 0.000 0.994 184 E CA 1.364 57.689 56.400 -0.124 0.000 0.801 184 E CB -0.134 29.530 29.700 -0.060 0.000 0.743 184 E HN 0.919 nan 8.360 nan 0.000 0.453 185 N N -0.223 118.415 118.700 -0.103 0.000 2.538 185 N HA 0.136 4.879 4.740 0.004 0.000 0.291 185 N C -0.827 174.627 175.510 -0.094 0.000 1.323 185 N CA -0.180 52.821 53.050 -0.081 0.000 0.934 185 N CB 1.325 39.785 38.487 -0.047 0.000 1.255 185 N HN -0.179 nan 8.380 nan 0.000 0.509 186 S N 0.713 116.328 115.700 -0.141 0.000 2.621 186 S HA 0.398 4.871 4.470 0.004 0.000 0.302 186 S C 0.499 175.018 174.600 -0.135 0.000 1.093 186 S CA -0.612 57.505 58.200 -0.139 0.000 1.017 186 S CB 1.812 64.899 63.200 -0.188 0.000 1.077 186 S HN 0.466 nan 8.310 nan 0.000 0.517 187 T N 0.379 114.872 114.554 -0.101 0.000 2.802 187 T HA 0.208 4.561 4.350 0.004 0.000 0.305 187 T C 1.015 175.652 174.700 -0.106 0.000 1.053 187 T CA -0.426 61.622 62.100 -0.086 0.000 1.058 187 T CB 0.320 69.153 68.868 -0.057 0.000 0.988 187 T HN 0.484 nan 8.240 nan 0.000 0.539 188 E N 0.550 120.699 120.200 -0.086 0.000 2.118 188 E HA -0.189 4.164 4.350 0.004 0.000 0.195 188 E C 1.907 178.477 176.600 -0.050 0.000 0.992 188 E CA 1.563 57.916 56.400 -0.077 0.000 0.804 188 E CB -0.303 29.369 29.700 -0.047 0.000 0.741 188 E HN 0.961 nan 8.360 nan 0.000 0.458 189 E N 0.453 120.631 120.200 -0.037 0.000 2.072 189 E HA -0.124 4.229 4.350 0.004 0.000 0.191 189 E C 2.071 178.660 176.600 -0.019 0.000 0.985 189 E CA 0.962 57.351 56.400 -0.018 0.000 0.801 189 E CB 0.231 29.922 29.700 -0.015 0.000 0.750 189 E HN 0.016 nan 8.360 nan 0.000 0.452 190 V N 0.898 120.785 119.914 -0.045 0.000 2.379 190 V HA -0.193 3.930 4.120 0.004 0.000 0.245 190 V C 2.346 178.406 176.094 -0.057 0.000 1.044 190 V CA 1.850 64.119 62.300 -0.051 0.000 1.036 190 V CB -0.440 31.339 31.823 -0.074 0.000 0.664 190 V HN 0.225 nan 8.190 nan 0.000 0.453 191 R N 0.456 120.881 120.500 -0.124 0.000 2.091 191 R HA -0.134 4.209 4.340 0.004 0.000 0.238 191 R C 2.430 178.810 176.300 0.132 0.000 1.136 191 R CA 1.552 57.550 56.100 -0.169 0.000 0.959 191 R CB -0.684 29.290 30.300 -0.542 0.000 0.856 191 R HN 0.524 nan 8.270 nan 0.000 0.437 192 A N 1.438 124.314 122.820 0.094 0.000 1.908 192 A HA -0.141 4.182 4.320 0.004 0.000 0.218 192 A C 0.955 178.622 177.584 0.138 0.000 1.181 192 A CA 1.120 53.240 52.037 0.138 0.000 0.627 192 A CB -0.207 18.839 19.000 0.076 0.000 0.818 192 A HN 0.190 nan 8.150 nan 0.000 0.445 196 E N 1.290 121.608 120.200 0.196 0.000 2.085 196 E HA -0.150 4.202 4.350 0.004 0.000 0.194 196 E C 1.219 177.946 176.600 0.212 0.000 0.994 196 E CA 1.710 58.205 56.400 0.157 0.000 0.801 196 E CB -0.065 29.707 29.700 0.120 0.000 0.743 196 E HN 0.368 nan 8.360 nan 0.000 0.453 197 N N -0.573 118.304 118.700 0.295 0.000 2.216 197 N HA -0.134 4.609 4.740 0.004 0.000 0.183 197 N C 1.729 177.503 175.510 0.440 0.000 1.017 197 N CA 0.548 53.841 53.050 0.405 0.000 0.861 197 N CB -0.142 38.548 38.487 0.339 0.000 0.986 197 N HN 0.068 nan 8.380 nan 0.000 0.428 198 F N 1.976 122.089 119.950 0.273 0.000 2.075 198 F HA -0.155 4.375 4.527 0.005 0.000 0.297 198 F C 2.082 178.001 175.800 0.197 0.000 1.113 198 F CA 1.063 59.218 58.000 0.258 0.000 1.218 198 F CB -0.500 38.638 39.000 0.230 0.000 0.984 198 F HN -0.236 nan 8.300 nan 0.000 0.472 199 V N 0.841 121.050 119.914 0.493 0.000 2.343 199 V HA -0.314 3.808 4.120 0.004 0.000 0.247 199 V C 2.478 178.552 176.094 -0.033 0.000 1.051 199 V CA 2.088 64.564 62.300 0.293 0.000 1.036 199 V CB -0.620 31.327 31.823 0.207 0.000 0.654 199 V HN 0.380 nan 8.190 nan 0.000 0.451 200 I N -0.269 120.237 120.570 -0.105 0.000 2.226 200 I HA -0.215 3.957 4.170 0.004 0.000 0.245 200 I C 2.576 178.478 176.117 -0.359 0.000 1.100 200 I CA 1.550 62.619 61.300 -0.385 0.000 1.374 200 I CB -0.394 37.336 38.000 -0.449 0.000 1.057 200 I HN 0.252 nan 8.210 nan 0.000 0.413 201 S N 0.293 115.951 115.700 -0.071 0.000 2.382 201 S HA -0.156 4.317 4.470 0.004 0.000 0.228 201 S C 2.202 176.686 174.600 -0.194 0.000 1.027 201 S CA 1.602 59.816 58.200 0.022 0.000 0.991 201 S CB -0.128 63.246 63.200 0.290 0.000 0.823 201 S HN 0.397 nan 8.310 nan 0.000 0.469 202 S N 0.443 116.074 115.700 -0.116 0.000 2.368 202 S HA -0.114 4.359 4.470 0.004 0.000 0.225 202 S C 1.604 176.104 174.600 -0.167 0.000 1.030 202 S CA 1.239 59.407 58.200 -0.053 0.000 0.999 202 S CB -0.529 62.888 63.200 0.361 0.000 0.844 202 S HN 0.678 nan 8.310 nan 0.000 0.459 203 Y N 1.379 121.306 120.300 -0.621 0.000 2.081 203 Y HA -0.292 4.260 4.550 0.003 0.000 0.280 203 Y C 2.034 177.535 175.900 -0.664 0.000 1.163 203 Y CA 1.628 59.066 58.100 -1.104 0.000 1.135 203 Y CB -0.653 36.870 38.460 -1.561 0.000 0.970 203 Y HN 0.198 nan 8.280 nan 0.000 0.498 204 Y N 0.932 120.862 120.300 -0.617 0.000 2.274 204 Y HA -0.189 4.365 4.550 0.007 0.000 0.290 204 Y C 2.474 177.904 175.900 -0.783 0.000 1.145 204 Y CA 1.544 59.169 58.100 -0.791 0.000 1.203 204 Y CB -0.563 37.219 38.460 -1.130 0.000 0.984 204 Y HN 0.204 nan 8.280 nan 0.000 0.533 205 E N -0.874 118.963 120.200 -0.605 0.000 2.085 205 E HA -0.266 4.087 4.350 0.004 0.000 0.194 205 E C 2.072 178.303 176.600 -0.614 0.000 0.994 205 E CA 1.369 57.436 56.400 -0.555 0.000 0.801 205 E CB -0.826 28.634 29.700 -0.399 0.000 0.743 205 E HN 0.617 nan 8.360 nan 0.000 0.453 206 Y N 2.068 122.132 120.300 -0.393 0.000 2.145 206 Y HA -0.233 4.319 4.550 0.004 0.000 0.286 206 Y C 2.299 178.080 175.900 -0.198 0.000 1.145 206 Y CA 1.776 59.807 58.100 -0.114 0.000 1.148 206 Y CB -0.026 38.499 38.460 0.109 0.000 0.981 206 Y HN -0.021 nan 8.280 nan 0.000 0.507 207 Q N -0.592 119.013 119.800 -0.325 0.000 2.170 207 Q HA -0.208 4.134 4.340 0.004 0.000 0.203 207 Q C 2.255 178.096 176.000 -0.266 0.000 0.976 207 Q CA 1.592 57.215 55.803 -0.300 0.000 0.858 207 Q CB -0.907 27.650 28.738 -0.301 0.000 0.907 207 Q HN 0.608 nan 8.270 nan 0.000 0.433 208 F N -0.247 119.414 119.950 -0.482 0.000 2.095 208 F HA -0.249 4.280 4.527 0.003 0.000 0.298 208 F C 1.814 177.329 175.800 -0.476 0.000 1.104 208 F CA 1.416 59.147 58.000 -0.448 0.000 1.232 208 F CB -0.259 38.407 39.000 -0.556 0.000 0.987 208 F HN 0.106 nan 8.300 nan 0.000 0.475 209 W N 0.476 121.543 121.300 -0.388 0.000 2.335 209 W HA -0.050 4.614 4.660 0.007 0.000 0.311 209 W C 2.051 178.130 176.519 -0.735 0.000 1.213 209 W CA 0.287 57.121 57.345 -0.851 0.000 1.274 209 W CB -1.467 27.265 29.460 -1.213 0.000 1.148 209 W HN 0.032 nan 8.180 nan 0.000 0.498 213 Y N 1.843 122.100 120.300 -0.071 0.000 2.293 213 Y HA -0.001 4.551 4.550 0.004 0.000 0.291 213 Y C 2.099 177.976 175.900 -0.038 0.000 1.137 213 Y CA 2.212 60.377 58.100 0.110 0.000 1.202 213 Y CB -0.009 38.578 38.460 0.213 0.000 0.990 213 Y HN 0.358 nan 8.280 nan 0.000 0.537 214 R N -0.029 120.421 120.500 -0.083 0.000 2.317 214 R HA 0.039 4.382 4.340 0.004 0.000 0.208 214 R C 0.593 176.688 176.300 -0.341 0.000 0.914 214 R CA 0.146 56.136 56.100 -0.185 0.000 1.060 214 R CB 0.184 30.421 30.300 -0.104 0.000 1.015 214 R HN -0.104 nan 8.270 nan 0.000 0.498 215 K N 2.500 122.534 120.400 -0.611 0.000 3.077 215 K HA -0.195 4.127 4.320 0.004 0.000 0.264 215 K C -0.581 175.559 176.600 -0.767 0.000 1.008 215 K CA 0.574 56.173 56.287 -1.146 0.000 0.740 215 K CB -1.082 31.078 32.500 -0.568 0.000 1.273 215 K HN 0.574 nan 8.250 nan 0.000 0.477 216 E N -0.247 119.635 120.200 -0.530 0.000 2.481 216 E HA 0.174 4.526 4.350 0.004 0.000 0.263 216 E C 0.479 177.036 176.600 -0.071 0.000 0.992 216 E CA 0.745 57.021 56.400 -0.207 0.000 0.938 216 E CB 0.443 30.039 29.700 -0.173 0.000 0.933 216 E HN 0.409 nan 8.360 nan 0.000 0.453 217 G N 2.624 111.376 108.800 -0.081 0.000 3.042 217 G HA2 0.251 4.213 3.960 0.004 0.000 0.278 217 G HA3 0.251 4.213 3.960 0.004 0.000 0.278 217 G C -0.751 174.095 174.900 -0.090 0.000 1.371 217 G CA -0.787 44.306 45.100 -0.011 0.000 1.009 217 G HN 0.774 nan 8.290 nan 0.000 0.523 218 W N -0.336 120.942 121.300 -0.038 0.000 2.658 218 W HA 0.165 4.828 4.660 0.005 0.000 0.263 218 W C 2.597 179.099 176.519 -0.027 0.000 1.274 218 W CA 0.869 58.190 57.345 -0.039 0.000 1.343 218 W CB 0.198 29.620 29.460 -0.063 0.000 1.106 218 W HN 0.390 nan 8.180 nan 0.000 0.615 219 S N -0.093 115.708 115.700 0.168 0.000 2.446 219 S HA -0.134 4.339 4.470 0.004 0.000 0.225 219 S C 1.046 175.675 174.600 0.049 0.000 1.016 219 S CA 0.986 59.244 58.200 0.096 0.000 0.943 219 S CB -0.405 62.836 63.200 0.070 0.000 0.786 219 S HN 0.127 nan 8.310 nan 0.000 0.508 220 D N 2.192 122.605 120.400 0.022 0.000 3.348 220 D HA -0.193 4.449 4.640 0.004 0.000 0.303 220 D C 1.399 177.702 176.300 0.004 0.000 1.138 220 D CA 1.967 55.965 54.000 -0.004 0.000 1.017 220 D CB -0.882 39.897 40.800 -0.034 0.000 1.037 220 D HN 0.547 nan 8.370 nan 0.000 0.525 221 S N 0.000 115.705 115.700 0.008 0.000 2.498 221 S HA 0.000 4.473 4.470 0.004 0.000 0.327 221 S CA 0.000 58.208 58.200 0.014 0.000 1.107 221 S CB 0.000 63.210 63.200 0.016 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517