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 2vo9_1_C DATA FIRST_RESID 0 DATA SEQUENCE AMALTEAWLI EKANRKLNAG GMYKITSDKT RNVIKKMAKE GIYLCVAQGY DATA SEQUENCE RSTAEQNALY AQGRTKPGAI VTNAKGGQSN HNYGVAVDLC LYTNDGKDVI DATA SEQUENCE WESTTSRWKK VVAAMKAEGF KWGGDWKSFK DYPHFELCDA VSGEKIPAA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.564 177.584 -0.034 0.000 1.274 0 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 0 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 1 M N 1.820 121.392 119.600 -0.047 0.000 1.999 1 M HA 0.541 5.023 4.480 0.003 0.000 0.299 1 M C -0.084 176.147 176.300 -0.116 0.000 0.900 1 M CA -0.197 55.050 55.300 -0.087 0.000 0.904 1 M CB 1.008 33.547 32.600 -0.102 0.000 1.477 1 M HN 0.927 nan 8.290 nan 0.000 0.403 2 A N 3.778 126.530 122.820 -0.113 0.000 2.324 2 A HA 0.850 5.172 4.320 0.003 0.000 0.330 2 A C -0.288 177.121 177.584 -0.291 0.000 1.165 2 A CA -0.671 51.293 52.037 -0.121 0.000 0.813 2 A CB 0.976 19.996 19.000 0.034 0.000 1.197 2 A HN 0.843 nan 8.150 nan 0.000 0.484 3 L N 2.305 123.180 121.223 -0.581 0.000 2.455 3 L HA 0.215 4.557 4.340 0.003 0.000 0.272 3 L C 1.394 178.123 176.870 -0.234 0.000 1.174 3 L CA -0.156 54.292 54.840 -0.653 0.000 0.869 3 L CB 0.516 41.971 42.059 -1.007 0.000 1.130 3 L HN 0.921 nan 8.230 nan 0.000 0.474 4 T N -1.466 113.015 114.554 -0.122 0.000 2.828 4 T HA 0.059 4.411 4.350 0.003 0.000 0.290 4 T C 0.934 175.711 174.700 0.128 0.000 1.019 4 T CA -0.547 61.570 62.100 0.028 0.000 1.031 4 T CB 1.345 70.235 68.868 0.036 0.000 1.001 4 T HN 0.760 nan 8.240 nan 0.000 0.531 5 E N 0.886 121.154 120.200 0.114 0.000 2.077 5 E HA -0.138 4.214 4.350 0.003 0.000 0.193 5 E C 2.326 179.003 176.600 0.129 0.000 0.989 5 E CA 1.069 57.544 56.400 0.126 0.000 0.800 5 E CB -0.585 29.167 29.700 0.087 0.000 0.746 5 E HN 0.836 nan 8.360 nan 0.000 0.452 6 A N 0.717 123.604 122.820 0.111 0.000 1.917 6 A HA -0.220 4.102 4.320 0.003 0.000 0.219 6 A C 1.886 179.542 177.584 0.120 0.000 1.182 6 A CA 1.561 53.655 52.037 0.095 0.000 0.633 6 A CB -1.267 17.779 19.000 0.077 0.000 0.819 6 A HN 0.698 nan 8.150 nan 0.000 0.448 7 W N 0.279 121.555 121.300 -0.040 0.000 2.381 7 W HA -0.088 4.577 4.660 0.008 0.000 0.301 7 W C 1.779 178.260 176.519 -0.064 0.000 1.205 7 W CA 1.737 59.040 57.345 -0.071 0.000 1.285 7 W CB -0.161 29.227 29.460 -0.121 0.000 1.133 7 W HN 0.253 nan 8.180 nan 0.000 0.521 8 L N -0.108 121.297 121.223 0.303 0.000 2.109 8 L HA -0.232 4.110 4.340 0.003 0.000 0.207 8 L C 2.304 179.210 176.870 0.060 0.000 1.086 8 L CA 0.593 55.568 54.840 0.225 0.000 0.760 8 L CB -0.774 41.475 42.059 0.317 0.000 0.910 8 L HN -0.002 nan 8.230 nan 0.000 0.437 9 I N -0.295 120.306 120.570 0.050 0.000 2.163 9 I HA -0.229 3.943 4.170 0.003 0.000 0.240 9 I C 2.637 178.734 176.117 -0.034 0.000 1.081 9 I CA 1.272 62.584 61.300 0.020 0.000 1.353 9 I CB -1.118 36.901 38.000 0.031 0.000 1.054 9 I HN 0.345 nan 8.210 nan 0.000 0.407 10 E N 1.397 121.551 120.200 -0.077 0.000 2.070 10 E HA -0.250 4.102 4.350 0.003 0.000 0.197 10 E C 2.051 178.542 176.600 -0.181 0.000 1.004 10 E CA 1.438 57.763 56.400 -0.126 0.000 0.805 10 E CB 0.083 29.692 29.700 -0.153 0.000 0.744 10 E HN 0.292 nan 8.360 nan 0.000 0.451 11 K N 0.086 120.308 120.400 -0.297 0.000 2.057 11 K HA -0.051 4.271 4.320 0.003 0.000 0.207 11 K C 2.108 178.660 176.600 -0.081 0.000 1.049 11 K CA 1.085 57.210 56.287 -0.270 0.000 0.931 11 K CB -0.640 31.614 32.500 -0.409 0.000 0.714 11 K HN 0.169 nan 8.250 nan 0.000 0.440 12 A N 1.951 124.753 122.820 -0.029 0.000 1.972 12 A HA -0.173 4.149 4.320 0.003 0.000 0.219 12 A C 1.845 179.437 177.584 0.014 0.000 1.169 12 A CA 1.611 53.660 52.037 0.020 0.000 0.635 12 A CB -0.404 18.619 19.000 0.039 0.000 0.810 12 A HN 0.264 nan 8.150 nan 0.000 0.446 13 N N -0.211 118.485 118.700 -0.007 0.000 2.396 13 N HA -0.059 4.683 4.740 0.003 0.000 0.180 13 N C 1.670 177.182 175.510 0.003 0.000 1.028 13 N CA 0.675 53.726 53.050 0.002 0.000 0.893 13 N CB -0.366 38.116 38.487 -0.008 0.000 0.967 13 N HN 0.540 nan 8.380 nan 0.000 0.440 14 R N 0.594 121.089 120.500 -0.010 0.000 2.117 14 R HA -0.057 4.285 4.340 0.003 0.000 0.243 14 R C 1.512 177.829 176.300 0.028 0.000 1.143 14 R CA 1.037 57.136 56.100 -0.001 0.000 0.968 14 R CB 0.007 30.298 30.300 -0.015 0.000 0.863 14 R HN 0.202 nan 8.270 nan 0.000 0.444 15 K N 0.178 120.604 120.400 0.043 0.000 2.287 15 K HA 0.146 4.468 4.320 0.003 0.000 0.199 15 K C 2.120 178.772 176.600 0.085 0.000 1.061 15 K CA 0.269 56.601 56.287 0.075 0.000 0.976 15 K CB 0.208 32.760 32.500 0.086 0.000 0.898 15 K HN 0.135 nan 8.250 nan 0.000 0.492 16 L N 1.506 122.770 121.223 0.069 0.000 2.275 16 L HA -0.103 4.239 4.340 0.003 0.000 0.215 16 L C 0.924 177.828 176.870 0.055 0.000 1.119 16 L CA 0.823 55.708 54.840 0.074 0.000 0.790 16 L CB -0.240 41.858 42.059 0.064 0.000 0.919 16 L HN 0.101 nan 8.230 nan 0.000 0.443 17 N N 0.425 119.147 118.700 0.037 0.000 2.276 17 N HA 0.159 4.901 4.740 0.003 0.000 0.212 17 N C 0.397 175.910 175.510 0.006 0.000 1.127 17 N CA 0.043 53.104 53.050 0.017 0.000 0.834 17 N CB 0.186 38.678 38.487 0.009 0.000 1.014 17 N HN 0.098 nan 8.380 nan 0.000 0.491 18 A N -0.130 122.705 122.820 0.024 0.000 2.520 18 A HA 0.350 4.672 4.320 0.003 0.000 0.235 18 A C 1.712 179.242 177.584 -0.090 0.000 1.065 18 A CA 0.440 52.484 52.037 0.013 0.000 0.764 18 A CB -0.006 19.058 19.000 0.107 0.000 1.002 18 A HN 0.299 nan 8.150 nan 0.000 0.502 19 G N 1.744 110.465 108.800 -0.132 0.000 2.469 19 G HA2 -0.083 3.879 3.960 0.003 0.000 0.219 19 G HA3 -0.083 3.879 3.960 0.003 0.000 0.219 19 G C 1.310 175.961 174.900 -0.415 0.000 1.150 19 G CA 1.249 46.222 45.100 -0.211 0.000 0.763 19 G HN 1.292 nan 8.290 nan 0.000 0.561 20 G N -0.417 107.927 108.800 -0.760 0.000 2.744 20 G HA2 0.137 4.099 3.960 0.003 0.000 0.211 20 G HA3 0.137 4.099 3.960 0.003 0.000 0.211 20 G C 0.787 175.199 174.900 -0.814 0.000 1.143 20 G CA -0.107 44.166 45.100 -1.379 0.000 0.788 20 G HN 0.251 nan 8.290 nan 0.000 0.534 21 M N 1.191 120.564 119.600 -0.379 0.000 2.146 21 M HA 0.307 4.789 4.480 0.003 0.000 0.352 21 M C -0.678 175.544 176.300 -0.130 0.000 1.343 21 M CA -1.296 53.943 55.300 -0.101 0.000 1.115 21 M CB 0.464 33.090 32.600 0.044 0.000 1.657 21 M HN 0.068 nan 8.290 nan 0.000 0.471 22 Y N 1.886 122.201 120.300 0.025 0.000 2.597 22 Y HA -0.088 4.468 4.550 0.010 0.000 0.336 22 Y C 1.519 177.433 175.900 0.025 0.000 1.216 22 Y CA 0.547 58.657 58.100 0.017 0.000 1.463 22 Y CB 0.293 38.771 38.460 0.030 0.000 1.303 22 Y HN 0.620 nan 8.280 nan 0.000 0.576 23 K N 2.645 123.154 120.400 0.182 0.000 2.074 23 K HA -0.222 4.100 4.320 0.003 0.000 0.209 23 K C 1.872 178.532 176.600 0.100 0.000 1.048 23 K CA 1.752 58.103 56.287 0.107 0.000 0.926 23 K CB -0.322 32.223 32.500 0.076 0.000 0.713 23 K HN 0.875 nan 8.250 nan 0.000 0.444 24 I N 0.604 121.231 120.570 0.096 0.000 2.194 24 I HA -0.332 3.840 4.170 0.003 0.000 0.246 24 I C 1.423 177.576 176.117 0.059 0.000 1.093 24 I CA 1.923 63.248 61.300 0.041 0.000 1.355 24 I CB -0.198 37.788 38.000 -0.024 0.000 1.046 24 I HN 0.326 nan 8.210 nan 0.000 0.413 25 T N -0.129 114.498 114.554 0.122 0.000 2.777 25 T HA -0.132 4.220 4.350 0.003 0.000 0.266 25 T C 2.000 176.843 174.700 0.238 0.000 1.040 25 T CA 1.708 63.927 62.100 0.198 0.000 1.141 25 T CB -0.196 68.831 68.868 0.264 0.000 0.868 25 T HN 0.356 nan 8.240 nan 0.000 0.444 26 S N 1.180 116.980 115.700 0.165 0.000 2.357 26 S HA -0.095 4.377 4.470 0.003 0.000 0.221 26 S C 1.888 176.549 174.600 0.102 0.000 1.031 26 S CA 0.888 59.164 58.200 0.127 0.000 0.982 26 S CB -0.397 62.859 63.200 0.093 0.000 0.853 26 S HN 0.436 nan 8.310 nan 0.000 0.458 27 D N 1.425 121.876 120.400 0.086 0.000 2.104 27 D HA -0.075 4.567 4.640 0.003 0.000 0.194 27 D C 1.919 178.264 176.300 0.074 0.000 0.994 27 D CA 1.148 55.186 54.000 0.063 0.000 0.830 27 D CB -0.196 40.630 40.800 0.045 0.000 0.959 27 D HN 0.337 nan 8.370 nan 0.000 0.452 28 K N -0.147 120.317 120.400 0.107 0.000 2.097 28 K HA -0.043 4.279 4.320 0.003 0.000 0.205 28 K C 2.137 178.844 176.600 0.179 0.000 1.050 28 K CA 1.149 57.526 56.287 0.150 0.000 0.938 28 K CB -0.070 32.535 32.500 0.175 0.000 0.718 28 K HN 0.055 nan 8.250 nan 0.000 0.442 29 T N 0.792 115.455 114.554 0.183 0.000 2.821 29 T HA -0.090 4.262 4.350 0.003 0.000 0.267 29 T C 1.765 176.463 174.700 -0.004 0.000 1.046 29 T CA 1.073 63.190 62.100 0.029 0.000 1.139 29 T CB -0.083 68.794 68.868 0.016 0.000 0.871 29 T HN 0.217 nan 8.240 nan 0.000 0.454 30 R N 1.117 121.637 120.500 0.033 0.000 2.081 30 R HA -0.036 4.306 4.340 0.003 0.000 0.235 30 R C 2.426 178.734 176.300 0.014 0.000 1.131 30 R CA 1.258 57.373 56.100 0.025 0.000 0.960 30 R CB -0.283 30.038 30.300 0.035 0.000 0.856 30 R HN 0.312 nan 8.270 nan 0.000 0.436 31 N N 0.320 119.031 118.700 0.018 0.000 2.061 31 N HA -0.149 4.593 4.740 0.003 0.000 0.193 31 N C 1.811 177.308 175.510 -0.022 0.000 1.030 31 N CA 1.266 54.319 53.050 0.005 0.000 0.856 31 N CB -0.431 38.064 38.487 0.013 0.000 1.023 31 N HN 0.023 nan 8.380 nan 0.000 0.424 32 V N 1.292 121.177 119.914 -0.048 0.000 2.453 32 V HA -0.100 4.022 4.120 0.003 0.000 0.247 32 V C 2.198 178.230 176.094 -0.104 0.000 1.048 32 V CA 0.922 63.156 62.300 -0.111 0.000 1.049 32 V CB -0.350 31.348 31.823 -0.208 0.000 0.672 32 V HN 0.215 nan 8.190 nan 0.000 0.457 33 I N -0.254 120.277 120.570 -0.064 0.000 2.179 33 I HA -0.254 3.918 4.170 0.003 0.000 0.242 33 I C 2.509 178.636 176.117 0.017 0.000 1.088 33 I CA 1.655 62.947 61.300 -0.012 0.000 1.357 33 I CB -0.364 37.655 38.000 0.031 0.000 1.051 33 I HN 0.241 nan 8.210 nan 0.000 0.409 34 K N 0.577 120.986 120.400 0.015 0.000 2.097 34 K HA -0.212 4.110 4.320 0.003 0.000 0.206 34 K C 2.179 178.779 176.600 -0.001 0.000 1.049 34 K CA 1.169 57.470 56.287 0.023 0.000 0.933 34 K CB -0.130 32.382 32.500 0.019 0.000 0.717 34 K HN 0.215 nan 8.250 nan 0.000 0.442 35 K N 0.372 120.755 120.400 -0.028 0.000 2.062 35 K HA -0.071 4.251 4.320 0.003 0.000 0.205 35 K C 2.010 178.569 176.600 -0.069 0.000 1.051 35 K CA 0.984 57.243 56.287 -0.048 0.000 0.941 35 K CB 0.165 32.627 32.500 -0.062 0.000 0.719 35 K HN -0.001 nan 8.250 nan 0.000 0.440 36 M N 0.405 119.954 119.600 -0.085 0.000 2.254 36 M HA 0.002 4.484 4.480 0.003 0.000 0.265 36 M C 2.321 178.540 176.300 -0.134 0.000 1.066 36 M CA 1.126 56.355 55.300 -0.119 0.000 1.123 36 M CB -1.023 31.491 32.600 -0.144 0.000 1.388 36 M HN 0.201 nan 8.290 nan 0.000 0.425 37 A N 0.922 123.702 122.820 -0.067 0.000 1.940 37 A HA -0.184 4.138 4.320 0.003 0.000 0.219 37 A C 2.130 179.672 177.584 -0.071 0.000 1.176 37 A CA 1.558 53.566 52.037 -0.048 0.000 0.631 37 A CB -0.642 18.446 19.000 0.146 0.000 0.814 37 A HN 0.534 nan 8.150 nan 0.000 0.446 38 K N -0.208 120.166 120.400 -0.044 0.000 2.519 38 K HA -0.088 4.234 4.320 0.003 0.000 0.196 38 K C 0.504 177.063 176.600 -0.069 0.000 1.041 38 K CA 1.195 57.459 56.287 -0.038 0.000 0.954 38 K CB -0.050 32.435 32.500 -0.025 0.000 0.774 38 K HN 0.636 nan 8.250 nan 0.000 0.480 39 E N -0.429 119.701 120.200 -0.116 0.000 2.603 39 E HA 0.102 4.454 4.350 0.003 0.000 0.211 39 E C 0.364 176.849 176.600 -0.193 0.000 0.995 39 E CA -0.046 56.279 56.400 -0.126 0.000 0.990 39 E CB 1.113 30.743 29.700 -0.117 0.000 1.036 39 E HN 0.363 nan 8.360 nan 0.000 0.475 40 G N 1.878 110.495 108.800 -0.304 0.000 2.143 40 G HA2 -0.290 3.672 3.960 0.003 0.000 0.248 40 G HA3 -0.290 3.672 3.960 0.003 0.000 0.248 40 G C 0.149 174.591 174.900 -0.763 0.000 0.991 40 G CA 0.025 44.820 45.100 -0.508 0.000 0.689 40 G HN 0.282 nan 8.290 nan 0.000 0.522 41 I N 0.592 120.803 120.570 -0.599 0.000 2.312 41 I HA 0.393 4.565 4.170 0.003 0.000 0.290 41 I C -0.253 175.643 176.117 -0.369 0.000 1.008 41 I CA -0.964 60.099 61.300 -0.395 0.000 1.226 41 I CB 0.892 38.778 38.000 -0.189 0.000 1.371 41 I HN 0.093 nan 8.210 nan 0.000 0.468 42 Y N 6.833 127.190 120.300 0.095 0.000 2.417 42 Y HA 0.460 5.012 4.550 0.003 0.000 0.336 42 Y C -0.071 175.950 175.900 0.203 0.000 0.961 42 Y CA -0.802 57.395 58.100 0.162 0.000 1.215 42 Y CB 0.999 39.572 38.460 0.188 0.000 1.120 42 Y HN 0.350 nan 8.280 nan 0.000 0.499 43 L N 3.760 125.163 121.223 0.300 0.000 2.312 43 L HA 0.413 4.755 4.340 0.003 0.000 0.281 43 L C -0.160 176.788 176.870 0.130 0.000 1.070 43 L CA -0.625 54.316 54.840 0.168 0.000 0.805 43 L CB 1.058 43.151 42.059 0.057 0.000 1.174 43 L HN 0.666 nan 8.230 nan 0.000 0.434 44 C N 3.860 123.069 119.300 -0.151 0.000 2.351 44 C HA 0.570 5.032 4.460 0.003 0.000 0.326 44 C C 0.187 175.086 174.990 -0.151 0.000 1.272 44 C CA -0.599 58.172 59.018 -0.411 0.000 1.650 44 C CB 0.970 28.067 27.740 -1.071 0.000 2.257 44 C HN 0.545 nan 8.230 nan 0.000 0.505 45 V N 7.859 127.740 119.914 -0.055 0.000 2.356 45 V HA 0.321 4.443 4.120 0.003 0.000 0.258 45 V C 1.212 177.320 176.094 0.024 0.000 1.065 45 V CA 0.796 63.108 62.300 0.020 0.000 0.935 45 V CB 0.215 32.069 31.823 0.051 0.000 1.061 45 V HN 1.109 nan 8.190 nan 0.000 0.484 46 A N 4.393 127.247 122.820 0.057 0.000 1.898 46 A HA 0.080 4.402 4.320 0.003 0.000 0.214 46 A C 0.984 178.652 177.584 0.141 0.000 1.183 46 A CA 0.950 53.053 52.037 0.110 0.000 0.622 46 A CB 0.125 19.269 19.000 0.241 0.000 0.824 46 A HN 0.648 nan 8.150 nan 0.000 0.444 47 Q N -2.220 117.683 119.800 0.172 0.000 2.345 47 Q HA 0.543 4.885 4.340 0.003 0.000 0.275 47 Q C 0.050 176.190 176.000 0.234 0.000 1.063 47 Q CA 0.237 56.121 55.803 0.135 0.000 0.819 47 Q CB 1.827 30.573 28.738 0.015 0.000 1.356 47 Q HN 0.287 nan 8.270 nan 0.000 0.418 48 G N 0.422 109.362 108.800 0.233 0.000 2.890 48 G HA2 0.154 4.116 3.960 0.003 0.000 0.199 48 G HA3 0.154 4.116 3.960 0.003 0.000 0.199 48 G C -1.232 173.909 174.900 0.401 0.000 1.729 48 G CA -0.005 45.288 45.100 0.322 0.000 0.767 48 G HN 0.420 nan 8.290 nan 0.000 0.804 49 Y N 2.791 123.202 120.300 0.185 0.000 2.299 49 Y HA 0.660 5.209 4.550 -0.002 0.000 0.326 49 Y C 0.421 176.385 175.900 0.107 0.000 1.164 49 Y CA -0.882 57.309 58.100 0.151 0.000 1.234 49 Y CB 0.797 39.298 38.460 0.069 0.000 1.219 49 Y HN 0.574 nan 8.280 nan 0.000 0.497 50 R N 3.429 123.402 120.500 -0.879 0.000 2.698 50 R HA 0.612 4.954 4.340 0.003 0.000 0.275 50 R C -0.981 174.684 176.300 -1.058 0.000 1.001 50 R CA -0.657 54.923 56.100 -0.866 0.000 0.896 50 R CB 1.240 31.345 30.300 -0.325 0.000 1.218 50 R HN 0.773 nan 8.270 nan 0.000 0.462 51 S N 0.509 115.826 115.700 -0.638 0.000 2.596 51 S HA -0.038 4.434 4.470 0.003 0.000 0.260 51 S C 1.319 175.809 174.600 -0.183 0.000 1.336 51 S CA 0.190 58.234 58.200 -0.260 0.000 0.993 51 S CB 1.045 64.219 63.200 -0.043 0.000 0.923 51 S HN 0.793 nan 8.310 nan 0.000 0.567 52 T N -1.312 113.176 114.554 -0.110 0.000 2.867 52 T HA -0.028 4.324 4.350 0.003 0.000 0.268 52 T C 1.949 176.609 174.700 -0.067 0.000 1.057 52 T CA 0.986 63.030 62.100 -0.093 0.000 1.136 52 T CB -1.001 67.820 68.868 -0.080 0.000 0.874 52 T HN 0.895 nan 8.240 nan 0.000 0.466 53 A N 2.101 124.890 122.820 -0.051 0.000 1.902 53 A HA -0.075 4.247 4.320 0.003 0.000 0.217 53 A C 2.305 179.869 177.584 -0.033 0.000 1.181 53 A CA 1.550 53.567 52.037 -0.033 0.000 0.623 53 A CB -0.658 18.330 19.000 -0.020 0.000 0.818 53 A HN 0.662 nan 8.150 nan 0.000 0.443 54 E N -1.023 119.145 120.200 -0.053 0.000 2.150 54 E HA -0.228 4.124 4.350 0.003 0.000 0.193 54 E C 2.196 178.770 176.600 -0.042 0.000 0.985 54 E CA 1.251 57.620 56.400 -0.051 0.000 0.814 54 E CB -0.100 29.552 29.700 -0.080 0.000 0.752 54 E HN 0.672 nan 8.360 nan 0.000 0.466 55 Q N 1.103 120.870 119.800 -0.056 0.000 2.079 55 Q HA -0.125 4.217 4.340 0.003 0.000 0.200 55 Q C 1.720 177.732 176.000 0.021 0.000 0.974 55 Q CA 1.375 57.162 55.803 -0.026 0.000 0.840 55 Q CB 0.001 28.712 28.738 -0.044 0.000 0.898 55 Q HN 0.131 nan 8.270 nan 0.000 0.430 56 N N -0.069 118.631 118.700 0.000 0.000 2.166 56 N HA -0.131 4.611 4.740 0.003 0.000 0.186 56 N C 1.425 176.983 175.510 0.080 0.000 1.019 56 N CA 1.444 54.513 53.050 0.032 0.000 0.856 56 N CB -0.455 38.026 38.487 -0.009 0.000 0.993 56 N HN 0.393 nan 8.380 nan 0.000 0.426 57 A N 0.608 123.451 122.820 0.038 0.000 1.969 57 A HA -0.047 4.275 4.320 0.003 0.000 0.218 57 A C 2.200 179.805 177.584 0.035 0.000 1.169 57 A CA 0.767 52.823 52.037 0.031 0.000 0.635 57 A CB -0.503 18.503 19.000 0.009 0.000 0.810 57 A HN 0.178 nan 8.150 nan 0.000 0.445 58 L N -1.846 119.399 121.223 0.037 0.000 2.056 58 L HA -0.064 4.278 4.340 0.003 0.000 0.207 58 L C 2.249 179.147 176.870 0.047 0.000 1.078 58 L CA 1.907 56.763 54.840 0.026 0.000 0.749 58 L CB -0.938 41.129 42.059 0.014 0.000 0.901 58 L HN 0.550 nan 8.230 nan 0.000 0.433 59 Y N -0.130 120.152 120.300 -0.031 0.000 2.274 59 Y HA -0.221 4.330 4.550 0.002 0.000 0.290 59 Y C 2.328 178.214 175.900 -0.024 0.000 1.145 59 Y CA 1.467 59.550 58.100 -0.028 0.000 1.203 59 Y CB -0.230 38.213 38.460 -0.029 0.000 0.984 59 Y HN 0.236 nan 8.280 nan 0.000 0.533 60 A N 0.147 123.012 122.820 0.075 0.000 1.972 60 A HA -0.175 4.147 4.320 0.003 0.000 0.219 60 A C 1.248 178.790 177.584 -0.069 0.000 1.169 60 A CA 0.726 52.768 52.037 0.009 0.000 0.635 60 A CB -0.635 18.385 19.000 0.035 0.000 0.810 60 A HN 0.544 nan 8.150 nan 0.000 0.446 61 Q N -1.174 118.583 119.800 -0.071 0.000 2.263 61 Q HA 0.288 4.630 4.340 0.003 0.000 0.289 61 Q C 1.144 177.078 176.000 -0.111 0.000 1.061 61 Q CA 0.689 56.447 55.803 -0.076 0.000 0.927 61 Q CB 0.102 28.801 28.738 -0.065 0.000 1.154 61 Q HN 0.836 nan 8.270 nan 0.000 0.378 62 G N 2.923 111.673 108.800 -0.085 0.000 2.189 62 G HA2 -0.346 3.616 3.960 0.003 0.000 0.267 62 G HA3 -0.346 3.616 3.960 0.003 0.000 0.267 62 G C 0.788 175.628 174.900 -0.101 0.000 0.975 62 G CA 0.876 45.923 45.100 -0.087 0.000 0.644 62 G HN 0.664 nan 8.290 nan 0.000 0.537 63 R N -1.204 119.228 120.500 -0.112 0.000 2.207 63 R HA 0.213 4.555 4.340 0.003 0.000 0.180 63 R C 2.320 178.590 176.300 -0.051 0.000 1.445 63 R CA 1.100 57.139 56.100 -0.102 0.000 1.217 63 R CB -0.356 29.844 30.300 -0.167 0.000 1.135 63 R HN 0.450 nan 8.270 nan 0.000 0.481 64 T N 0.128 114.661 114.554 -0.035 0.000 3.134 64 T HA 0.252 4.604 4.350 0.003 0.000 0.260 64 T C 0.032 174.723 174.700 -0.014 0.000 1.027 64 T CA -0.423 61.670 62.100 -0.012 0.000 0.913 64 T CB -0.108 68.764 68.868 0.007 0.000 1.046 64 T HN 0.199 nan 8.240 nan 0.000 0.553 65 K N -0.609 119.776 120.400 -0.025 0.000 2.587 65 K HA 0.552 4.874 4.320 0.003 0.000 0.276 65 K C -3.592 172.990 176.600 -0.030 0.000 0.956 65 K CA -2.235 54.039 56.287 -0.022 0.000 0.857 65 K CB 0.536 33.027 32.500 -0.016 0.000 1.431 65 K HN -0.271 nan 8.250 nan 0.000 0.420 66 P HA 0.099 nan 4.420 nan 0.000 0.264 66 P C -0.058 177.223 177.300 -0.031 0.000 1.173 66 P CA 1.304 64.388 63.100 -0.026 0.000 0.761 66 P CB 0.336 32.024 31.700 -0.019 0.000 0.794 67 G N 0.626 109.405 108.800 -0.035 0.000 2.355 67 G HA2 0.354 4.316 3.960 0.003 0.000 0.619 67 G HA3 0.354 4.316 3.960 0.003 0.000 0.619 67 G C -1.060 173.811 174.900 -0.049 0.000 1.337 67 G CA -0.401 44.675 45.100 -0.039 0.000 0.993 67 G HN 0.501 nan 8.290 nan 0.000 0.599 68 A N 0.146 122.935 122.820 -0.051 0.000 2.407 68 A HA 0.574 4.896 4.320 0.003 0.000 0.248 68 A C 0.898 178.440 177.584 -0.071 0.000 1.082 68 A CA -0.299 51.703 52.037 -0.058 0.000 0.785 68 A CB 0.063 19.027 19.000 -0.060 0.000 1.020 68 A HN 1.132 nan 8.150 nan 0.000 0.489 69 I N 3.072 123.597 120.570 -0.076 0.000 2.742 69 I HA -0.035 4.137 4.170 0.003 0.000 0.287 69 I C 1.373 177.445 176.117 -0.074 0.000 1.186 69 I CA 0.652 61.896 61.300 -0.094 0.000 1.417 69 I CB 0.338 38.285 38.000 -0.088 0.000 1.377 69 I HN 0.581 nan 8.210 nan 0.000 0.556 70 V N 2.692 122.561 119.914 -0.076 0.000 3.645 70 V HA 0.315 4.437 4.120 0.003 0.000 0.275 70 V C 0.614 176.691 176.094 -0.029 0.000 1.356 70 V CA 0.227 62.493 62.300 -0.056 0.000 1.051 70 V CB 0.577 32.364 31.823 -0.060 0.000 0.828 70 V HN 0.775 nan 8.190 nan 0.000 0.441 71 T N 0.072 114.609 114.554 -0.029 0.000 2.889 71 T HA 0.423 4.775 4.350 0.003 0.000 0.315 71 T C -0.616 174.101 174.700 0.030 0.000 1.291 71 T CA -0.351 61.764 62.100 0.024 0.000 1.028 71 T CB 1.970 70.880 68.868 0.069 0.000 1.235 71 T HN 0.159 nan 8.240 nan 0.000 0.491 72 N N 1.194 119.939 118.700 0.075 0.000 2.187 72 N HA 0.278 5.020 4.740 0.003 0.000 0.212 72 N C -0.134 175.494 175.510 0.198 0.000 1.152 72 N CA -0.074 53.054 53.050 0.129 0.000 0.872 72 N CB 1.124 39.581 38.487 -0.049 0.000 1.025 72 N HN 0.679 nan 8.380 nan 0.000 0.514 73 A N 1.243 124.164 122.820 0.169 0.000 2.260 73 A HA 0.362 4.684 4.320 0.003 0.000 0.308 73 A C 0.404 177.983 177.584 -0.009 0.000 1.254 73 A CA -0.391 51.680 52.037 0.056 0.000 0.874 73 A CB 0.815 19.844 19.000 0.048 0.000 1.153 73 A HN 0.011 nan 8.150 nan 0.000 0.527 74 K N 1.540 121.758 120.400 -0.303 0.000 2.120 74 K HA 0.382 4.704 4.320 0.003 0.000 0.245 74 K C 0.931 177.435 176.600 -0.161 0.000 1.024 74 K CA 0.141 56.191 56.287 -0.396 0.000 0.906 74 K CB 0.516 32.693 32.500 -0.539 0.000 1.051 74 K HN 0.802 nan 8.250 nan 0.000 0.491 75 G N -0.352 108.370 108.800 -0.129 0.000 2.287 75 G HA2 0.230 4.192 3.960 0.003 0.000 0.235 75 G HA3 0.230 4.192 3.960 0.003 0.000 0.235 75 G C 0.925 175.782 174.900 -0.071 0.000 1.258 75 G CA 0.349 45.396 45.100 -0.087 0.000 0.884 75 G HN 0.775 nan 8.290 nan 0.000 0.518 76 G N 1.423 110.188 108.800 -0.059 0.000 2.234 76 G HA2 -0.302 3.660 3.960 0.003 0.000 0.260 76 G HA3 -0.302 3.660 3.960 0.003 0.000 0.260 76 G C 0.972 175.950 174.900 0.130 0.000 0.987 76 G CA 0.814 45.924 45.100 0.016 0.000 0.625 76 G HN 0.785 nan 8.290 nan 0.000 0.532 77 Q N -0.244 119.588 119.800 0.053 0.000 2.282 77 Q HA 0.403 4.745 4.340 0.003 0.000 0.206 77 Q C 0.787 176.834 176.000 0.079 0.000 0.878 77 Q CA 0.635 56.466 55.803 0.046 0.000 0.944 77 Q CB 1.058 29.771 28.738 -0.041 0.000 1.100 77 Q HN 0.378 nan 8.270 nan 0.000 0.509 78 S N 0.341 116.122 115.700 0.136 0.000 2.472 78 S HA 0.251 4.723 4.470 0.003 0.000 0.303 78 S C 0.577 175.365 174.600 0.313 0.000 1.099 78 S CA -0.680 57.645 58.200 0.207 0.000 1.077 78 S CB 0.799 64.129 63.200 0.217 0.000 1.031 78 S HN 0.144 nan 8.310 nan 0.000 0.487 79 N N 2.920 121.818 118.700 0.329 0.000 2.453 79 N HA -0.074 4.668 4.740 0.003 0.000 0.183 79 N C 1.144 176.827 175.510 0.287 0.000 1.041 79 N CA 0.742 54.003 53.050 0.351 0.000 0.900 79 N CB -0.279 38.385 38.487 0.296 0.000 0.961 79 N HN 0.681 nan 8.380 nan 0.000 0.443 80 H N 0.532 119.791 119.070 0.314 0.000 2.489 80 H HA 0.015 4.573 4.556 0.002 0.000 0.293 80 H C 0.978 176.375 175.328 0.115 0.000 1.066 80 H CA 0.772 56.953 56.048 0.221 0.000 1.305 80 H CB -0.006 29.847 29.762 0.152 0.000 1.386 80 H HN 0.474 nan 8.280 nan 0.000 0.551 81 N N -0.273 118.524 118.700 0.162 0.000 2.463 81 N HA -0.071 4.671 4.740 0.003 0.000 0.181 81 N C 0.274 175.759 175.510 -0.041 0.000 1.078 81 N CA 0.208 53.215 53.050 -0.073 0.000 0.902 81 N CB 0.211 38.572 38.487 -0.210 0.000 0.970 81 N HN 0.307 nan 8.380 nan 0.000 0.451 82 Y N -0.389 120.077 120.300 0.276 0.000 2.636 82 Y HA 0.285 4.839 4.550 0.007 0.000 0.260 82 Y C 1.406 177.528 175.900 0.370 0.000 1.177 82 Y CA -0.463 57.816 58.100 0.299 0.000 1.209 82 Y CB 0.832 39.431 38.460 0.231 0.000 1.166 82 Y HN -0.006 nan 8.280 nan 0.000 0.531 83 G N 0.842 109.922 108.800 0.467 0.000 2.187 83 G HA2 -0.331 3.631 3.960 0.003 0.000 0.261 83 G HA3 -0.331 3.631 3.960 0.003 0.000 0.261 83 G C 0.676 175.830 174.900 0.424 0.000 1.000 83 G CA 0.911 46.228 45.100 0.363 0.000 0.718 83 G HN 0.613 nan 8.290 nan 0.000 0.519 84 V N -4.312 115.829 119.914 0.379 0.000 3.477 84 V HA 0.827 4.949 4.120 0.003 0.000 0.297 84 V C 0.804 177.055 176.094 0.261 0.000 1.433 84 V CA 0.697 63.172 62.300 0.293 0.000 1.052 84 V CB 0.246 32.198 31.823 0.214 0.000 0.895 84 V HN 1.638 nan 8.190 nan 0.000 0.438 85 A N 0.948 123.867 122.820 0.165 0.000 2.374 85 A HA 0.938 5.260 4.320 0.003 0.000 0.317 85 A C -0.589 176.994 177.584 -0.003 0.000 1.094 85 A CA -0.160 51.836 52.037 -0.069 0.000 0.765 85 A CB 2.233 20.910 19.000 -0.537 0.000 1.268 85 A HN 1.378 nan 8.150 nan 0.000 0.438 86 V N -0.934 119.005 119.914 0.041 0.000 2.841 86 V HA 0.694 4.816 4.120 0.003 0.000 0.310 86 V C -1.573 174.723 176.094 0.337 0.000 1.090 86 V CA -0.999 61.441 62.300 0.235 0.000 0.930 86 V CB 2.076 33.966 31.823 0.111 0.000 1.014 86 V HN 0.678 nan 8.190 nan 0.000 0.425 87 D N 3.842 124.514 120.400 0.454 0.000 2.233 87 D HA 0.718 5.360 4.640 0.003 0.000 0.240 87 D C -0.671 175.859 176.300 0.383 0.000 1.074 87 D CA -0.016 54.257 54.000 0.454 0.000 0.838 87 D CB 1.920 42.976 40.800 0.428 0.000 1.124 87 D HN 0.390 nan 8.370 nan 0.000 0.475 88 L N 2.109 123.625 121.223 0.489 0.000 2.330 88 L HA 0.577 4.919 4.340 0.003 0.000 0.271 88 L C 0.248 177.341 176.870 0.372 0.000 1.013 88 L CA -0.886 54.192 54.840 0.396 0.000 0.816 88 L CB 1.387 43.693 42.059 0.412 0.000 1.287 88 L HN 0.666 nan 8.230 nan 0.000 0.435 89 C N 0.275 119.591 119.300 0.026 0.000 3.307 89 C HA 0.759 5.221 4.460 0.003 0.000 0.350 89 C C -0.451 174.430 174.990 -0.181 0.000 1.549 89 C CA -1.347 57.441 59.018 -0.383 0.000 1.396 89 C CB 1.115 28.100 27.740 -1.258 0.000 1.970 89 C HN 0.590 nan 8.230 nan 0.000 0.441 90 L N 1.131 122.175 121.223 -0.298 0.000 2.307 90 L HA 0.430 4.772 4.340 0.003 0.000 0.282 90 L C -0.678 176.099 176.870 -0.156 0.000 1.051 90 L CA -0.388 54.418 54.840 -0.057 0.000 0.804 90 L CB 0.812 42.879 42.059 0.012 0.000 1.197 90 L HN 0.703 nan 8.230 nan 0.000 0.431 91 Y N 1.244 121.595 120.300 0.085 0.000 2.336 91 Y HA 0.050 4.601 4.550 0.002 0.000 0.331 91 Y C 1.238 177.184 175.900 0.076 0.000 1.211 91 Y CA 0.291 58.441 58.100 0.084 0.000 1.346 91 Y CB 1.364 39.928 38.460 0.173 0.000 1.271 91 Y HN 0.528 nan 8.280 nan 0.000 0.538 92 T N 0.846 115.534 114.554 0.223 0.000 2.701 92 T HA -0.033 4.319 4.350 0.003 0.000 0.303 92 T C 1.110 175.854 174.700 0.073 0.000 1.030 92 T CA 0.002 62.179 62.100 0.130 0.000 1.010 92 T CB 0.318 69.232 68.868 0.077 0.000 1.007 92 T HN 0.812 nan 8.240 nan 0.000 0.532 93 N N 0.232 118.939 118.700 0.013 0.000 2.309 93 N HA -0.074 4.668 4.740 0.003 0.000 0.182 93 N C 0.720 176.058 175.510 -0.287 0.000 1.018 93 N CA 0.981 53.969 53.050 -0.102 0.000 0.876 93 N CB 0.061 38.535 38.487 -0.021 0.000 0.972 93 N HN 0.689 nan 8.380 nan 0.000 0.434 94 D N -1.110 119.159 120.400 -0.219 0.000 2.363 94 D HA 0.135 4.777 4.640 0.003 0.000 0.214 94 D C 1.064 177.162 176.300 -0.337 0.000 1.093 94 D CA -0.027 53.805 54.000 -0.280 0.000 0.837 94 D CB -0.109 40.600 40.800 -0.152 0.000 0.948 94 D HN 0.123 nan 8.370 nan 0.000 0.507 95 G N 1.045 109.647 108.800 -0.331 0.000 2.155 95 G HA2 -0.317 3.645 3.960 0.003 0.000 0.257 95 G HA3 -0.317 3.645 3.960 0.003 0.000 0.257 95 G C 0.952 175.918 174.900 0.109 0.000 0.983 95 G CA 0.332 45.269 45.100 -0.272 0.000 0.676 95 G HN 0.342 nan 8.290 nan 0.000 0.528 96 K N -0.118 120.332 120.400 0.084 0.000 2.358 96 K HA 0.253 4.575 4.320 0.003 0.000 0.200 96 K C 0.160 176.842 176.600 0.136 0.000 1.030 96 K CA 0.218 56.574 56.287 0.115 0.000 1.097 96 K CB 0.725 33.255 32.500 0.051 0.000 0.862 96 K HN 0.486 nan 8.250 nan 0.000 0.534 97 D N -0.443 120.060 120.400 0.171 0.000 2.665 97 D HA 0.274 4.916 4.640 0.003 0.000 0.287 97 D C -1.391 174.984 176.300 0.125 0.000 1.266 97 D CA -0.513 53.565 54.000 0.130 0.000 0.830 97 D CB 2.164 43.014 40.800 0.082 0.000 1.356 97 D HN -0.173 nan 8.370 nan 0.000 0.437 98 V N -1.350 118.573 119.914 0.016 0.000 3.040 98 V HA 0.796 4.918 4.120 0.003 0.000 0.312 98 V C -0.453 175.524 176.094 -0.195 0.000 1.115 98 V CA -0.748 61.451 62.300 -0.168 0.000 0.998 98 V CB 1.942 33.538 31.823 -0.379 0.000 1.042 98 V HN 0.501 nan 8.190 nan 0.000 0.433 99 I N 1.423 121.793 120.570 -0.335 0.000 2.533 99 I HA 0.512 4.684 4.170 0.003 0.000 0.290 99 I C -1.521 174.327 176.117 -0.448 0.000 1.056 99 I CA -0.137 61.025 61.300 -0.231 0.000 1.057 99 I CB 2.178 40.122 38.000 -0.094 0.000 1.240 99 I HN 0.691 nan 8.210 nan 0.000 0.423 100 W N 4.795 125.990 121.300 -0.175 0.000 2.329 100 W HA 0.564 5.225 4.660 0.001 0.000 0.312 100 W C -0.245 176.074 176.519 -0.334 0.000 1.054 100 W CA -0.387 56.780 57.345 -0.296 0.000 1.245 100 W CB 0.899 30.241 29.460 -0.198 0.000 1.255 100 W HN 0.286 nan 8.180 nan 0.000 0.436 101 E N 1.159 121.121 120.200 -0.398 0.000 2.199 101 E HA 0.265 4.617 4.350 0.003 0.000 0.269 101 E C 0.494 176.817 176.600 -0.462 0.000 0.899 101 E CA -0.306 55.902 56.400 -0.319 0.000 0.772 101 E CB 2.147 31.747 29.700 -0.168 0.000 1.155 101 E HN 0.414 nan 8.360 nan 0.000 0.408 102 S N 0.884 116.438 115.700 -0.243 0.000 2.438 102 S HA -0.060 4.412 4.470 0.003 0.000 0.220 102 S C 1.424 176.077 174.600 0.088 0.000 1.045 102 S CA 0.786 58.824 58.200 -0.271 0.000 0.940 102 S CB -0.030 62.621 63.200 -0.915 0.000 0.863 102 S HN 0.548 nan 8.310 nan 0.000 0.539 103 T N -0.640 113.919 114.554 0.008 0.000 3.339 103 T HA 0.329 4.681 4.350 0.003 0.000 0.292 103 T C 0.215 174.991 174.700 0.127 0.000 1.012 103 T CA -0.093 62.100 62.100 0.156 0.000 0.937 103 T CB 0.102 69.011 68.868 0.068 0.000 1.164 103 T HN 0.337 nan 8.240 nan 0.000 0.509 104 T N 1.381 116.014 114.554 0.131 0.000 2.726 104 T HA 0.266 4.618 4.350 0.003 0.000 0.294 104 T C 1.846 176.616 174.700 0.117 0.000 1.013 104 T CA 0.474 62.637 62.100 0.105 0.000 0.996 104 T CB 0.810 69.734 68.868 0.094 0.000 1.016 104 T HN 0.456 nan 8.240 nan 0.000 0.529 105 S N 2.023 117.768 115.700 0.074 0.000 2.368 105 S HA -0.126 4.346 4.470 0.003 0.000 0.224 105 S C 2.123 176.748 174.600 0.041 0.000 1.029 105 S CA 1.229 59.457 58.200 0.046 0.000 0.988 105 S CB -0.515 62.700 63.200 0.025 0.000 0.838 105 S HN 0.800 nan 8.310 nan 0.000 0.462 106 R N -0.093 120.448 120.500 0.069 0.000 2.081 106 R HA -0.080 4.262 4.340 0.003 0.000 0.235 106 R C 2.321 178.683 176.300 0.102 0.000 1.131 106 R CA 1.508 57.648 56.100 0.066 0.000 0.960 106 R CB -0.649 29.705 30.300 0.089 0.000 0.856 106 R HN 0.690 nan 8.270 nan 0.000 0.436 107 W N 1.606 122.879 121.300 -0.046 0.000 2.363 107 W HA -0.170 4.491 4.660 0.002 0.000 0.296 107 W C 1.533 177.971 176.519 -0.135 0.000 1.212 107 W CA 1.306 58.618 57.345 -0.055 0.000 1.260 107 W CB 0.034 29.501 29.460 0.012 0.000 1.131 107 W HN 0.165 nan 8.180 nan 0.000 0.530 108 K N 0.392 120.758 120.400 -0.057 0.000 2.097 108 K HA -0.191 4.131 4.320 0.003 0.000 0.206 108 K C 1.986 178.428 176.600 -0.263 0.000 1.049 108 K CA 1.572 57.742 56.287 -0.196 0.000 0.933 108 K CB -0.123 32.341 32.500 -0.059 0.000 0.717 108 K HN 0.026 nan 8.250 nan 0.000 0.442 109 K N 0.134 120.411 120.400 -0.206 0.000 2.057 109 K HA -0.124 4.198 4.320 0.003 0.000 0.207 109 K C 1.975 178.380 176.600 -0.324 0.000 1.049 109 K CA 1.376 57.536 56.287 -0.211 0.000 0.931 109 K CB -0.142 32.268 32.500 -0.150 0.000 0.714 109 K HN -0.058 nan 8.250 nan 0.000 0.440 110 V N 1.159 120.790 119.914 -0.471 0.000 2.287 110 V HA -0.247 3.875 4.120 0.003 0.000 0.248 110 V C 2.303 177.967 176.094 -0.718 0.000 1.053 110 V CA 1.627 63.515 62.300 -0.688 0.000 1.027 110 V CB -0.421 30.719 31.823 -1.138 0.000 0.646 110 V HN 0.095 nan 8.190 nan 0.000 0.447 111 V N 0.254 119.715 119.914 -0.756 0.000 2.343 111 V HA -0.273 3.849 4.120 0.003 0.000 0.247 111 V C 2.710 178.594 176.094 -0.351 0.000 1.051 111 V CA 2.091 64.019 62.300 -0.620 0.000 1.036 111 V CB -1.171 30.022 31.823 -1.050 0.000 0.654 111 V HN 0.569 nan 8.190 nan 0.000 0.451 112 A N -0.062 122.578 122.820 -0.301 0.000 1.902 112 A HA -0.127 4.195 4.320 0.003 0.000 0.217 112 A C 2.430 179.920 177.584 -0.156 0.000 1.181 112 A CA 2.138 54.072 52.037 -0.171 0.000 0.623 112 A CB -0.797 18.122 19.000 -0.135 0.000 0.818 112 A HN 0.578 nan 8.150 nan 0.000 0.443 113 A N -0.884 121.805 122.820 -0.217 0.000 1.902 113 A HA -0.124 4.198 4.320 0.003 0.000 0.217 113 A C 2.190 179.662 177.584 -0.186 0.000 1.181 113 A CA 1.961 53.882 52.037 -0.193 0.000 0.623 113 A CB -0.475 18.384 19.000 -0.235 0.000 0.818 113 A HN 0.432 nan 8.150 nan 0.000 0.443 114 M N -0.273 119.135 119.600 -0.320 0.000 2.132 114 M HA -0.105 4.376 4.480 0.003 0.000 0.263 114 M C 1.909 178.254 176.300 0.075 0.000 1.065 114 M CA 1.564 56.687 55.300 -0.295 0.000 1.122 114 M CB -1.065 30.993 32.600 -0.904 0.000 1.365 114 M HN 0.411 nan 8.290 nan 0.000 0.411 115 K N 0.006 120.433 120.400 0.045 0.000 2.148 115 K HA 0.001 4.323 4.320 0.003 0.000 0.204 115 K C 1.995 178.640 176.600 0.076 0.000 1.050 115 K CA 1.174 57.535 56.287 0.123 0.000 0.942 115 K CB -0.177 32.381 32.500 0.096 0.000 0.724 115 K HN 0.271 nan 8.250 nan 0.000 0.446 116 A N 1.445 124.280 122.820 0.025 0.000 2.067 116 A HA -0.132 4.190 4.320 0.003 0.000 0.219 116 A C 1.609 179.205 177.584 0.020 0.000 1.158 116 A CA 1.236 53.279 52.037 0.010 0.000 0.661 116 A CB -0.071 18.918 19.000 -0.019 0.000 0.801 116 A HN 0.134 nan 8.150 nan 0.000 0.452 117 E N -1.363 118.873 120.200 0.060 0.000 2.489 117 E HA 0.176 4.528 4.350 0.003 0.000 0.193 117 E C 1.162 177.742 176.600 -0.034 0.000 1.057 117 E CA 0.673 57.103 56.400 0.051 0.000 0.866 117 E CB 0.100 29.895 29.700 0.158 0.000 0.916 117 E HN 0.763 nan 8.360 nan 0.000 0.500 118 G N 0.964 109.765 108.800 0.003 0.000 2.159 118 G HA2 -0.245 3.717 3.960 0.003 0.000 0.227 118 G HA3 -0.245 3.717 3.960 0.003 0.000 0.227 118 G C 0.071 174.939 174.900 -0.055 0.000 0.986 118 G CA -0.296 44.771 45.100 -0.055 0.000 0.651 118 G HN 0.163 nan 8.290 nan 0.000 0.523 119 F N 1.177 121.157 119.950 0.049 0.000 2.406 119 F HA 0.589 5.117 4.527 0.002 0.000 0.327 119 F C 1.200 177.107 175.800 0.178 0.000 1.153 119 F CA 0.147 58.218 58.000 0.117 0.000 1.218 119 F CB 0.788 39.869 39.000 0.134 0.000 1.215 119 F HN -0.119 nan 8.300 nan 0.000 0.570 120 K N 0.669 121.331 120.400 0.436 0.000 2.166 120 K HA 0.292 4.614 4.320 0.003 0.000 0.245 120 K C -1.598 175.246 176.600 0.407 0.000 0.967 120 K CA -0.839 55.675 56.287 0.378 0.000 0.863 120 K CB 1.860 34.544 32.500 0.306 0.000 1.107 120 K HN 0.576 nan 8.250 nan 0.000 0.436 121 W N 0.744 122.045 121.300 0.003 0.000 2.587 121 W HA 0.360 5.021 4.660 0.002 0.000 0.324 121 W C 0.697 176.818 176.519 -0.662 0.000 1.040 121 W CA -0.958 56.180 57.345 -0.346 0.000 1.222 121 W CB 1.323 30.647 29.460 -0.226 0.000 1.381 121 W HN 0.808 nan 8.180 nan 0.000 0.483 122 G N 2.334 110.403 108.800 -1.218 0.000 2.470 122 G HA2 -0.160 3.802 3.960 0.003 0.000 0.220 122 G HA3 -0.160 3.802 3.960 0.003 0.000 0.220 122 G C 1.304 175.086 174.900 -1.863 0.000 1.121 122 G CA 0.884 44.654 45.100 -2.218 0.000 0.766 122 G HN 0.810 nan 8.290 nan 0.000 0.553 123 G N 0.058 107.421 108.800 -2.396 0.000 2.598 123 G HA2 -0.022 3.940 3.960 0.003 0.000 0.215 123 G HA3 -0.022 3.940 3.960 0.003 0.000 0.215 123 G C 1.192 175.326 174.900 -1.278 0.000 1.131 123 G CA 0.780 44.496 45.100 -2.306 0.000 0.785 123 G HN 0.327 nan 8.290 nan 0.000 0.539 124 D N -0.794 119.081 120.400 -0.875 0.000 2.350 124 D HA 0.046 4.688 4.640 0.003 0.000 0.213 124 D C 0.562 176.841 176.300 -0.036 0.000 1.031 124 D CA -0.383 53.479 54.000 -0.230 0.000 0.861 124 D CB 0.136 40.959 40.800 0.037 0.000 0.926 124 D HN 0.179 nan 8.370 nan 0.000 0.520 125 W N 1.817 122.993 121.300 -0.207 0.000 2.148 125 W HA 0.065 4.726 4.660 0.002 0.000 0.347 125 W C 1.610 178.071 176.519 -0.097 0.000 1.288 125 W CA -0.586 56.684 57.345 -0.125 0.000 1.252 125 W CB 0.274 29.650 29.460 -0.139 0.000 1.156 125 W HN -0.121 nan 8.180 nan 0.000 0.580 126 K N 0.580 121.093 120.400 0.188 0.000 2.243 126 K HA 0.035 4.357 4.320 0.003 0.000 0.201 126 K C 0.728 177.381 176.600 0.089 0.000 1.051 126 K CA 0.714 57.060 56.287 0.099 0.000 0.970 126 K CB 0.108 32.650 32.500 0.070 0.000 0.755 126 K HN 0.093 nan 8.250 nan 0.000 0.465 127 S N -0.597 115.189 115.700 0.144 0.000 2.599 127 S HA 0.428 4.900 4.470 0.003 0.000 0.287 127 S C -0.942 173.842 174.600 0.308 0.000 1.105 127 S CA -0.814 57.497 58.200 0.185 0.000 0.899 127 S CB 0.628 64.024 63.200 0.328 0.000 1.100 127 S HN 0.266 nan 8.310 nan 0.000 0.482 128 F N 0.351 120.300 119.950 -0.002 0.000 2.943 128 F HA -0.197 4.332 4.527 0.004 0.000 0.258 128 F C 0.528 176.346 175.800 0.029 0.000 0.995 128 F CA 0.328 58.330 58.000 0.003 0.000 0.896 128 F CB -1.441 37.556 39.000 -0.005 0.000 0.821 128 F HN 0.391 nan 8.300 nan 0.000 0.828 129 K N 0.692 121.081 120.400 -0.019 0.000 2.414 129 K HA 0.204 4.526 4.320 0.003 0.000 0.272 129 K C 0.247 176.560 176.600 -0.478 0.000 0.993 129 K CA -0.011 56.083 56.287 -0.323 0.000 0.964 129 K CB 0.432 32.537 32.500 -0.657 0.000 0.925 129 K HN 0.159 nan 8.250 nan 0.000 0.487 130 D N 2.047 122.023 120.400 -0.707 0.000 2.389 130 D HA 0.133 4.775 4.640 0.003 0.000 0.256 130 D C -0.323 175.645 176.300 -0.553 0.000 1.239 130 D CA -0.392 53.323 54.000 -0.476 0.000 0.925 130 D CB 0.303 40.925 40.800 -0.297 0.000 1.145 130 D HN 0.377 nan 8.370 nan 0.000 0.542 131 Y N 2.029 122.252 120.300 -0.128 0.000 2.314 131 Y HA 0.093 4.645 4.550 0.003 0.000 0.293 131 Y C -0.721 175.430 175.900 0.418 0.000 1.129 131 Y CA 0.518 58.654 58.100 0.060 0.000 1.201 131 Y CB -0.960 37.581 38.460 0.134 0.000 0.999 131 Y HN 0.397 nan 8.280 nan 0.000 0.541 132 P HA -0.115 nan 4.420 nan 0.000 0.230 132 P C -0.190 177.385 177.300 0.458 0.000 1.158 132 P CA 1.277 64.720 63.100 0.572 0.000 0.769 132 P CB -0.115 31.908 31.700 0.539 0.000 0.807 133 H N -0.433 118.664 119.070 0.046 0.000 2.527 133 H HA 0.455 5.013 4.556 0.003 0.000 0.321 133 H C -0.856 174.286 175.328 -0.310 0.000 1.087 133 H CA -0.267 55.776 56.048 -0.009 0.000 1.337 133 H CB -0.009 29.701 29.762 -0.088 0.000 1.440 133 H HN -0.213 nan 8.280 nan 0.000 0.490 134 F N 2.503 122.233 119.950 -0.366 0.000 2.576 134 F HA 0.299 4.828 4.527 0.002 0.000 0.313 134 F C -0.611 175.043 175.800 -0.242 0.000 1.078 134 F CA -0.862 57.017 58.000 -0.201 0.000 0.921 134 F CB 2.026 40.850 39.000 -0.295 0.000 1.232 134 F HN 0.626 nan 8.300 nan 0.000 0.459 135 E N 2.042 122.443 120.200 0.336 0.000 2.292 135 E HA 0.393 4.745 4.350 0.003 0.000 0.272 135 E C -0.773 176.068 176.600 0.401 0.000 0.881 135 E CA -0.811 55.804 56.400 0.359 0.000 0.754 135 E CB 2.347 32.230 29.700 0.305 0.000 1.201 135 E HN 0.548 nan 8.360 nan 0.000 0.425 136 L N 1.778 123.096 121.223 0.158 0.000 2.217 136 L HA 0.112 4.454 4.340 0.003 0.000 0.211 136 L C 0.325 177.152 176.870 -0.071 0.000 1.107 136 L CA 1.140 55.842 54.840 -0.231 0.000 0.783 136 L CB -0.219 41.600 42.059 -0.400 0.000 0.919 136 L HN 0.907 nan 8.230 nan 0.000 0.442 137 C N -4.229 115.087 119.300 0.026 0.000 3.321 137 C HA 0.486 4.948 4.460 0.003 0.000 0.329 137 C C -0.377 174.656 174.990 0.072 0.000 1.394 137 C CA -1.408 57.626 59.018 0.027 0.000 1.291 137 C CB 0.927 28.646 27.740 -0.034 0.000 1.606 137 C HN 0.226 nan 8.230 nan 0.000 0.463 138 D N 0.628 121.057 120.400 0.048 0.000 2.564 138 D HA 0.499 5.141 4.640 0.003 0.000 0.226 138 D C 1.169 177.436 176.300 -0.056 0.000 1.149 138 D CA 0.418 54.441 54.000 0.039 0.000 0.994 138 D CB 0.996 41.817 40.800 0.036 0.000 1.029 138 D HN 0.835 nan 8.370 nan 0.000 0.517 139 A N 2.350 125.111 122.820 -0.099 0.000 1.908 139 A HA -0.156 4.166 4.320 0.003 0.000 0.218 139 A C 2.276 179.595 177.584 -0.440 0.000 1.181 139 A CA 1.285 53.129 52.037 -0.322 0.000 0.627 139 A CB -0.464 18.258 19.000 -0.462 0.000 0.818 139 A HN 0.430 nan 8.150 nan 0.000 0.445 140 V N -0.281 119.478 119.914 -0.259 0.000 2.324 140 V HA -0.245 3.877 4.120 0.003 0.000 0.250 140 V C 2.646 178.672 176.094 -0.114 0.000 1.060 140 V CA 2.403 64.628 62.300 -0.124 0.000 1.042 140 V CB -0.745 31.091 31.823 0.022 0.000 0.650 140 V HN 0.550 nan 8.190 nan 0.000 0.450 141 S N -1.006 114.631 115.700 -0.105 0.000 2.522 141 S HA 0.195 4.666 4.470 0.003 0.000 0.227 141 S C 1.520 176.067 174.600 -0.088 0.000 0.986 141 S CA 1.007 59.154 58.200 -0.089 0.000 0.929 141 S CB 0.433 63.586 63.200 -0.078 0.000 0.769 141 S HN 0.924 nan 8.310 nan 0.000 0.529 142 G N 0.955 109.685 108.800 -0.117 0.000 2.227 142 G HA2 -0.138 3.824 3.960 0.003 0.000 0.168 142 G HA3 -0.138 3.824 3.960 0.003 0.000 0.168 142 G C -0.357 174.481 174.900 -0.103 0.000 1.006 142 G CA -0.620 44.416 45.100 -0.107 0.000 0.684 142 G HN 0.479 nan 8.290 nan 0.000 0.489 143 E N 0.816 120.954 120.200 -0.103 0.000 2.398 143 E HA 0.380 4.732 4.350 0.003 0.000 0.263 143 E C 0.338 176.874 176.600 -0.108 0.000 1.046 143 E CA -0.015 56.334 56.400 -0.085 0.000 0.908 143 E CB 0.913 30.576 29.700 -0.061 0.000 0.963 143 E HN 0.245 nan 8.360 nan 0.000 0.431 144 K N 2.067 122.413 120.400 -0.089 0.000 2.295 144 K HA 0.091 4.413 4.320 0.003 0.000 0.270 144 K C -0.181 176.347 176.600 -0.120 0.000 1.011 144 K CA -0.561 55.669 56.287 -0.096 0.000 0.953 144 K CB 0.474 32.928 32.500 -0.076 0.000 0.956 144 K HN 0.313 nan 8.250 nan 0.000 0.477 145 I N 6.103 126.582 120.570 -0.152 0.000 2.668 145 I HA 0.025 4.197 4.170 0.003 0.000 0.285 145 I C -1.711 174.267 176.117 -0.231 0.000 1.168 145 I CA -2.138 59.016 61.300 -0.243 0.000 1.424 145 I CB -0.363 37.350 38.000 -0.479 0.000 1.377 145 I HN 0.579 nan 8.210 nan 0.000 0.560 146 P HA 0.281 nan 4.420 nan 0.000 0.275 146 P C -0.687 176.511 177.300 -0.172 0.000 1.228 146 P CA -0.485 62.516 63.100 -0.164 0.000 0.786 146 P CB 0.809 32.421 31.700 -0.148 0.000 0.927 147 A N 1.940 124.687 122.820 -0.121 0.000 2.304 147 A HA 0.633 4.955 4.320 0.003 0.000 0.301 147 A C 0.461 178.000 177.584 -0.075 0.000 1.132 147 A CA -0.370 51.610 52.037 -0.096 0.000 0.819 147 A CB 0.363 19.321 19.000 -0.070 0.000 1.094 147 A HN 0.666 nan 8.150 nan 0.000 0.492 148 A N 0.000 122.786 122.820 -0.056 0.000 2.254 148 A HA 0.000 4.322 4.320 0.003 0.000 0.244 148 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 148 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 148 A HN 0.000 nan 8.150 nan 0.000 0.486