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 1w9s_1_B DATA FIRST_RESID 7 DATA SEQUENCE DLKNPYERIQ AEAYDAMSGI QTEGTDDDGG GDNIGWINDG DWVKYERVHF DATA SEQUENCE ERDASSIEVR VASDTPGGRI EIRTGSPTGT LLGDVQVPNT GGWQQWQTVT DATA SEQUENCE GNVQIQPGTY DVYLVFKGSP EYDLMNVNWF VFRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.310 176.300 0.016 0.000 2.045 7 D CA 0.000 54.004 54.000 0.007 0.000 0.868 7 D CB 0.000 40.806 40.800 0.011 0.000 0.688 8 L N 0.417 121.645 121.223 0.008 0.000 2.439 8 L HA 0.451 4.787 4.340 -0.006 0.000 0.261 8 L C 0.731 177.614 176.870 0.022 0.000 1.153 8 L CA -0.389 54.464 54.840 0.023 0.000 0.808 8 L CB 0.899 42.964 42.059 0.010 0.000 1.126 8 L HN -0.187 nan 8.230 nan 0.000 0.460 9 K N 1.280 121.698 120.400 0.030 0.000 2.156 9 K HA 0.282 4.599 4.320 -0.006 0.000 0.254 9 K C -0.676 175.894 176.600 -0.050 0.000 0.950 9 K CA -0.842 55.446 56.287 0.001 0.000 0.849 9 K CB 1.334 33.855 32.500 0.035 0.000 1.100 9 K HN 0.322 nan 8.250 nan 0.000 0.434 10 N N 3.264 121.916 118.700 -0.080 0.000 2.485 10 N HA 0.158 4.894 4.740 -0.006 0.000 0.243 10 N C -1.945 173.438 175.510 -0.212 0.000 0.987 10 N CA -2.300 50.681 53.050 -0.115 0.000 0.940 10 N CB 1.093 39.553 38.487 -0.045 0.000 1.122 10 N HN 0.287 nan 8.380 nan 0.000 0.509 11 P HA -0.046 nan 4.420 nan 0.000 0.233 11 P C 0.136 177.236 177.300 -0.333 0.000 1.167 11 P CA 0.861 63.667 63.100 -0.490 0.000 0.770 11 P CB 0.096 30.946 31.700 -1.416 0.000 0.837 12 Y N -0.330 119.950 120.300 -0.034 0.000 2.468 12 Y HA 0.232 4.778 4.550 -0.006 0.000 0.268 12 Y C 1.102 176.993 175.900 -0.015 0.000 1.177 12 Y CA -0.149 57.968 58.100 0.028 0.000 1.265 12 Y CB 0.087 38.557 38.460 0.018 0.000 1.103 12 Y HN -0.075 nan 8.280 nan 0.000 0.522 13 E N 0.073 120.289 120.200 0.027 0.000 2.299 13 E HA 0.356 4.703 4.350 -0.006 0.000 0.265 13 E C -0.356 176.155 176.600 -0.149 0.000 0.911 13 E CA -1.049 55.314 56.400 -0.061 0.000 0.789 13 E CB 1.430 31.085 29.700 -0.075 0.000 1.246 13 E HN 0.128 nan 8.360 nan 0.000 0.427 14 R N 0.886 121.239 120.500 -0.245 0.000 2.585 14 R HA 0.170 4.507 4.340 -0.006 0.000 0.275 14 R C 0.094 176.203 176.300 -0.319 0.000 1.018 14 R CA 0.420 56.321 56.100 -0.332 0.000 1.072 14 R CB 0.109 30.073 30.300 -0.561 0.000 0.953 14 R HN 0.343 nan 8.270 nan 0.000 0.419 15 I N 3.484 123.767 120.570 -0.478 0.000 2.339 15 I HA 0.090 4.256 4.170 -0.006 0.000 0.290 15 I C 0.142 175.990 176.117 -0.450 0.000 0.994 15 I CA -0.796 60.172 61.300 -0.554 0.000 1.191 15 I CB 1.662 39.103 38.000 -0.933 0.000 1.343 15 I HN 0.297 nan 8.210 nan 0.000 0.458 16 Q N 4.392 124.104 119.800 -0.147 0.000 2.304 16 Q HA 0.210 4.546 4.340 -0.006 0.000 0.260 16 Q C 0.890 176.996 176.000 0.175 0.000 0.965 16 Q CA -0.109 55.725 55.803 0.050 0.000 0.898 16 Q CB 1.562 30.338 28.738 0.064 0.000 1.196 16 Q HN 0.847 nan 8.270 nan 0.000 0.402 17 A N 3.462 126.462 122.820 0.300 0.000 2.015 17 A HA -0.176 4.140 4.320 -0.006 0.000 0.219 17 A C 1.600 179.550 177.584 0.610 0.000 1.163 17 A CA 1.417 53.781 52.037 0.545 0.000 0.646 17 A CB -0.134 19.166 19.000 0.498 0.000 0.806 17 A HN 0.758 nan 8.150 nan 0.000 0.448 18 E N 0.489 120.925 120.200 0.394 0.000 2.418 18 E HA 0.054 4.400 4.350 -0.006 0.000 0.197 18 E C 1.008 177.678 176.600 0.116 0.000 1.026 18 E CA 0.902 57.495 56.400 0.322 0.000 0.862 18 E CB -0.436 29.375 29.700 0.185 0.000 0.799 18 E HN 0.438 nan 8.360 nan 0.000 0.518 19 A N 1.447 124.397 122.820 0.216 0.000 2.840 19 A HA 0.246 4.562 4.320 -0.006 0.000 0.269 19 A C -0.136 177.570 177.584 0.202 0.000 1.439 19 A CA -0.739 51.362 52.037 0.108 0.000 1.083 19 A CB -1.348 17.729 19.000 0.129 0.000 1.019 19 A HN 0.371 nan 8.150 nan 0.000 0.607 20 Y N -2.443 117.952 120.300 0.158 0.000 2.300 20 Y HA 0.505 5.052 4.550 -0.005 0.000 0.328 20 Y C 0.395 176.241 175.900 -0.090 0.000 1.270 20 Y CA -1.122 56.871 58.100 -0.178 0.000 1.352 20 Y CB 0.732 39.030 38.460 -0.271 0.000 1.286 20 Y HN 0.171 nan 8.280 nan 0.000 0.536 21 D N 0.945 121.382 120.400 0.062 0.000 2.355 21 D HA 0.308 4.944 4.640 -0.006 0.000 0.206 21 D C 0.064 176.470 176.300 0.177 0.000 1.010 21 D CA 0.815 54.863 54.000 0.080 0.000 0.875 21 D CB 0.687 41.511 40.800 0.039 0.000 0.966 21 D HN 0.667 nan 8.370 nan 0.000 0.512 22 A N 0.280 123.243 122.820 0.238 0.000 2.609 22 A HA 0.714 5.030 4.320 -0.006 0.000 0.291 22 A C -1.276 176.358 177.584 0.084 0.000 1.096 22 A CA -0.671 51.512 52.037 0.245 0.000 0.684 22 A CB 1.781 20.960 19.000 0.298 0.000 1.282 22 A HN 0.056 nan 8.150 nan 0.000 0.412 23 M N -0.859 118.607 119.600 -0.223 0.000 2.813 23 M HA 0.853 5.330 4.480 -0.006 0.000 0.270 23 M C -0.663 175.008 176.300 -1.049 0.000 1.267 23 M CA -0.510 54.371 55.300 -0.699 0.000 0.822 23 M CB 1.477 33.556 32.600 -0.868 0.000 1.671 23 M HN 1.258 nan 8.290 nan 0.000 0.468 24 S N -0.400 114.549 115.700 -1.252 0.000 2.736 24 S HA 0.687 5.154 4.470 -0.006 0.000 0.285 24 S C 0.360 174.641 174.600 -0.532 0.000 1.163 24 S CA 0.480 58.102 58.200 -0.963 0.000 1.025 24 S CB 0.643 63.025 63.200 -1.364 0.000 1.030 24 S HN 2.376 nan 8.310 nan 0.000 0.486 25 G N 3.210 111.822 108.800 -0.314 0.000 2.176 25 G HA2 -0.202 3.755 3.960 -0.006 0.000 0.232 25 G HA3 -0.202 3.755 3.960 -0.006 0.000 0.232 25 G C -0.077 174.756 174.900 -0.112 0.000 0.986 25 G CA 0.462 45.460 45.100 -0.170 0.000 0.643 25 G HN 1.481 nan 8.290 nan 0.000 0.522 26 I N -2.385 118.097 120.570 -0.147 0.000 3.100 26 I HA 0.946 5.112 4.170 -0.006 0.000 0.312 26 I C -0.277 175.810 176.117 -0.051 0.000 1.063 26 I CA -1.709 59.554 61.300 -0.063 0.000 1.031 26 I CB 1.495 39.449 38.000 -0.077 0.000 1.243 26 I HN 0.126 nan 8.210 nan 0.000 0.483 27 Q N 0.105 119.940 119.800 0.059 0.000 2.501 27 Q HA 0.620 4.956 4.340 -0.006 0.000 0.288 27 Q C -1.244 174.861 176.000 0.174 0.000 1.051 27 Q CA -0.959 54.835 55.803 -0.014 0.000 0.788 27 Q CB 2.584 31.076 28.738 -0.411 0.000 1.469 27 Q HN 0.900 nan 8.270 nan 0.000 0.416 28 T N -1.924 112.708 114.554 0.131 0.000 2.952 28 T HA 0.737 5.083 4.350 -0.006 0.000 0.286 28 T C -0.614 174.212 174.700 0.209 0.000 1.024 28 T CA -0.725 61.503 62.100 0.214 0.000 1.029 28 T CB 1.740 70.719 68.868 0.186 0.000 1.094 28 T HN 0.702 nan 8.240 nan 0.000 0.515 29 E N -0.181 120.167 120.200 0.247 0.000 2.407 29 E HA 0.567 4.913 4.350 -0.006 0.000 0.279 29 E C -0.351 176.351 176.600 0.170 0.000 1.012 29 E CA -1.583 54.953 56.400 0.228 0.000 0.800 29 E CB 0.807 30.724 29.700 0.362 0.000 1.276 29 E HN 0.879 nan 8.360 nan 0.000 0.452 30 G N 0.387 109.268 108.800 0.135 0.000 2.442 30 G HA2 0.365 4.321 3.960 -0.006 0.000 0.249 30 G HA3 0.365 4.321 3.960 -0.006 0.000 0.249 30 G C -0.426 174.553 174.900 0.132 0.000 1.263 30 G CA 0.056 45.221 45.100 0.108 0.000 0.846 30 G HN 0.343 nan 8.290 nan 0.000 0.555 31 T N -0.110 114.507 114.554 0.104 0.000 2.902 31 T HA 0.315 4.661 4.350 -0.006 0.000 0.283 31 T C 0.455 175.219 174.700 0.106 0.000 1.009 31 T CA -0.713 61.464 62.100 0.128 0.000 1.051 31 T CB 1.143 69.997 68.868 -0.023 0.000 0.999 31 T HN 0.378 nan 8.240 nan 0.000 0.474 32 D N 2.067 122.587 120.400 0.200 0.000 2.339 32 D HA 0.110 4.746 4.640 -0.006 0.000 0.217 32 D C 0.337 176.706 176.300 0.115 0.000 1.050 32 D CA 0.059 54.158 54.000 0.166 0.000 0.856 32 D CB 0.153 41.079 40.800 0.210 0.000 0.922 32 D HN 0.543 nan 8.370 nan 0.000 0.518 33 D N 1.511 121.872 120.400 -0.065 0.000 2.363 33 D HA -0.013 4.623 4.640 -0.006 0.000 0.240 33 D C -0.304 175.934 176.300 -0.103 0.000 1.236 33 D CA -0.339 53.502 54.000 -0.265 0.000 0.927 33 D CB 0.765 40.982 40.800 -0.971 0.000 1.150 33 D HN -0.036 nan 8.370 nan 0.000 0.458 34 D N -0.579 119.794 120.400 -0.045 0.000 2.424 34 D HA 0.381 5.017 4.640 -0.006 0.000 0.244 34 D C 1.149 177.440 176.300 -0.015 0.000 1.134 34 D CA 0.176 54.175 54.000 -0.001 0.000 0.881 34 D CB 0.581 41.399 40.800 0.031 0.000 1.191 34 D HN 0.565 nan 8.370 nan 0.000 0.445 35 G N 0.768 109.561 108.800 -0.011 0.000 2.176 35 G HA2 0.091 4.047 3.960 -0.006 0.000 0.253 35 G HA3 0.091 4.047 3.960 -0.006 0.000 0.253 35 G C 0.933 175.820 174.900 -0.021 0.000 0.979 35 G CA 0.365 45.454 45.100 -0.019 0.000 0.641 35 G HN 1.724 nan 8.290 nan 0.000 0.530 36 G N -0.587 108.199 108.800 -0.023 0.000 2.575 36 G HA2 0.382 4.338 3.960 -0.006 0.000 0.267 36 G HA3 0.382 4.338 3.960 -0.006 0.000 0.267 36 G C 1.300 176.189 174.900 -0.019 0.000 1.264 36 G CA 1.702 46.794 45.100 -0.014 0.000 0.935 36 G HN 2.797 nan 8.290 nan 0.000 0.568 37 G N -1.513 107.287 108.800 -0.001 0.000 2.527 37 G HA2 0.264 4.220 3.960 -0.006 0.000 0.227 37 G HA3 0.264 4.220 3.960 -0.006 0.000 0.227 37 G C -0.558 174.356 174.900 0.023 0.000 1.291 37 G CA 0.848 45.953 45.100 0.009 0.000 0.904 37 G HN 1.633 nan 8.290 nan 0.000 0.577 38 D N 0.894 121.316 120.400 0.038 0.000 2.547 38 D HA 0.515 5.151 4.640 -0.006 0.000 0.231 38 D C -0.282 176.068 176.300 0.082 0.000 1.099 38 D CA -0.364 53.681 54.000 0.073 0.000 0.901 38 D CB 1.629 42.483 40.800 0.090 0.000 1.478 38 D HN 0.769 nan 8.370 nan 0.000 0.471 39 N N -0.067 118.717 118.700 0.141 0.000 2.312 39 N HA 0.456 5.192 4.740 -0.006 0.000 0.296 39 N C -0.271 175.382 175.510 0.238 0.000 1.193 39 N CA -0.630 52.536 53.050 0.194 0.000 0.773 39 N CB 2.390 41.061 38.487 0.307 0.000 1.435 39 N HN 0.428 nan 8.380 nan 0.000 0.484 40 I N -2.827 117.892 120.570 0.247 0.000 2.612 40 I HA 0.801 4.967 4.170 -0.006 0.000 0.295 40 I C 0.372 176.568 176.117 0.132 0.000 1.011 40 I CA -0.530 60.903 61.300 0.223 0.000 1.326 40 I CB 1.329 39.460 38.000 0.218 0.000 1.427 40 I HN 0.723 nan 8.210 nan 0.000 0.537 41 G N 2.190 111.072 108.800 0.137 0.000 2.731 41 G HA2 0.326 4.282 3.960 -0.006 0.000 0.309 41 G HA3 0.326 4.282 3.960 -0.006 0.000 0.309 41 G C -1.317 173.631 174.900 0.078 0.000 1.273 41 G CA -0.696 44.354 45.100 -0.082 0.000 0.798 41 G HN 0.890 nan 8.290 nan 0.000 0.509 42 W N -0.370 120.750 121.300 -0.299 0.000 5.963 42 W HA -0.150 4.506 4.660 -0.008 0.000 0.400 42 W C -0.182 176.220 176.519 -0.196 0.000 1.530 42 W CA 0.207 57.406 57.345 -0.244 0.000 1.004 42 W CB -1.511 27.837 29.460 -0.186 0.000 2.706 42 W HN 0.276 nan 8.180 nan 0.000 1.495 43 I N 1.400 121.891 120.570 -0.132 0.000 2.365 43 I HA 0.152 4.318 4.170 -0.006 0.000 0.291 43 I C 0.534 176.619 176.117 -0.053 0.000 1.004 43 I CA 0.163 61.366 61.300 -0.162 0.000 1.311 43 I CB 0.895 38.634 38.000 -0.436 0.000 1.401 43 I HN -0.085 nan 8.210 nan 0.000 0.491 44 N N 3.401 122.106 118.700 0.009 0.000 2.405 44 N HA 0.224 4.960 4.740 -0.006 0.000 0.285 44 N C -1.305 174.249 175.510 0.073 0.000 1.262 44 N CA -0.876 52.191 53.050 0.029 0.000 0.773 44 N CB 0.980 39.476 38.487 0.016 0.000 1.490 44 N HN 0.467 nan 8.380 nan 0.000 0.486 45 D N -0.198 120.224 120.400 0.036 0.000 2.520 45 D HA 0.288 4.924 4.640 -0.006 0.000 0.243 45 D C 1.127 177.474 176.300 0.079 0.000 1.160 45 D CA 1.914 55.947 54.000 0.054 0.000 0.877 45 D CB -0.026 40.770 40.800 -0.007 0.000 1.150 45 D HN 0.729 nan 8.370 nan 0.000 0.494 46 G N 3.120 111.995 108.800 0.124 0.000 2.175 46 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.244 46 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.244 46 G C 0.152 175.172 174.900 0.201 0.000 0.982 46 G CA 0.112 45.298 45.100 0.142 0.000 0.641 46 G HN 0.623 nan 8.290 nan 0.000 0.527 47 D N 0.314 120.834 120.400 0.200 0.000 2.377 47 D HA 0.623 5.259 4.640 -0.006 0.000 0.245 47 D C 0.940 177.448 176.300 0.347 0.000 1.196 47 D CA 0.805 54.901 54.000 0.160 0.000 0.962 47 D CB 0.451 41.347 40.800 0.160 0.000 1.127 47 D HN 0.650 nan 8.370 nan 0.000 0.471 48 W N -1.415 120.002 121.300 0.196 0.000 3.059 48 W HA 0.503 5.159 4.660 -0.007 0.000 0.329 48 W C -1.734 174.836 176.519 0.086 0.000 1.246 48 W CA -1.067 56.318 57.345 0.066 0.000 1.190 48 W CB 0.243 29.726 29.460 0.039 0.000 1.423 48 W HN 0.198 nan 8.180 nan 0.000 0.571 49 V N -0.205 119.977 119.914 0.446 0.000 2.823 49 V HA 0.698 4.814 4.120 -0.006 0.000 0.312 49 V C -0.713 175.452 176.094 0.119 0.000 1.072 49 V CA -1.200 61.232 62.300 0.219 0.000 0.937 49 V CB 1.774 33.691 31.823 0.156 0.000 1.013 49 V HN 0.637 nan 8.190 nan 0.000 0.430 50 K N 2.346 122.644 120.400 -0.171 0.000 2.270 50 K HA 0.615 4.931 4.320 -0.006 0.000 0.255 50 K C -2.113 174.109 176.600 -0.630 0.000 0.936 50 K CA -0.691 55.279 56.287 -0.527 0.000 0.809 50 K CB 1.872 34.066 32.500 -0.511 0.000 1.131 50 K HN 0.820 nan 8.250 nan 0.000 0.427 51 Y N 2.103 122.395 120.300 -0.013 0.000 2.338 51 Y HA 0.243 4.788 4.550 -0.007 0.000 0.328 51 Y C -0.186 175.752 175.900 0.064 0.000 0.965 51 Y CA -0.802 57.371 58.100 0.123 0.000 1.208 51 Y CB 1.567 40.190 38.460 0.272 0.000 1.132 51 Y HN 0.520 nan 8.280 nan 0.000 0.469 52 E N 2.688 122.963 120.200 0.125 0.000 2.373 52 E HA 0.392 4.738 4.350 -0.006 0.000 0.263 52 E C -0.168 176.513 176.600 0.135 0.000 1.073 52 E CA -0.659 55.804 56.400 0.105 0.000 0.894 52 E CB 0.488 30.230 29.700 0.069 0.000 1.008 52 E HN 0.526 nan 8.360 nan 0.000 0.420 53 R N -0.490 120.086 120.500 0.126 0.000 3.423 53 R HA -0.150 4.186 4.340 -0.006 0.000 0.271 53 R C -0.977 175.398 176.300 0.125 0.000 1.093 53 R CA -0.060 56.105 56.100 0.110 0.000 0.730 53 R CB -2.178 28.167 30.300 0.075 0.000 1.190 53 R HN 0.189 nan 8.270 nan 0.000 0.437 54 V N 1.235 121.248 119.914 0.166 0.000 2.427 54 V HA 0.081 4.197 4.120 -0.006 0.000 0.268 54 V C 0.465 176.618 176.094 0.098 0.000 1.046 54 V CA -0.228 62.134 62.300 0.104 0.000 0.970 54 V CB 0.894 32.809 31.823 0.154 0.000 1.001 54 V HN 0.195 nan 8.190 nan 0.000 0.476 55 H N 5.345 124.357 119.070 -0.096 0.000 2.597 55 H HA 0.505 5.057 4.556 -0.006 0.000 0.303 55 H C -1.037 174.202 175.328 -0.149 0.000 1.057 55 H CA -0.710 55.315 56.048 -0.040 0.000 1.261 55 H CB 0.560 30.308 29.762 -0.024 0.000 1.397 55 H HN 0.474 nan 8.280 nan 0.000 0.461 56 F N 4.007 123.627 119.950 -0.550 0.000 2.371 56 F HA 0.145 4.669 4.527 -0.005 0.000 0.363 56 F C 1.449 177.062 175.800 -0.311 0.000 1.122 56 F CA -0.494 57.345 58.000 -0.269 0.000 1.129 56 F CB 1.205 40.140 39.000 -0.107 0.000 1.173 56 F HN 0.733 nan 8.300 nan 0.000 0.489 57 E N 2.981 123.262 120.200 0.137 0.000 2.371 57 E HA 0.041 4.387 4.350 -0.006 0.000 0.194 57 E C 0.191 176.890 176.600 0.164 0.000 1.012 57 E CA 0.078 56.587 56.400 0.182 0.000 0.860 57 E CB 0.396 30.239 29.700 0.239 0.000 0.811 57 E HN 0.675 nan 8.360 nan 0.000 0.502 58 R N 0.348 120.983 120.500 0.225 0.000 2.799 58 R HA 0.361 4.697 4.340 -0.006 0.000 0.270 58 R C -1.656 174.789 176.300 0.242 0.000 1.010 58 R CA -0.958 55.236 56.100 0.156 0.000 0.916 58 R CB 0.530 30.854 30.300 0.039 0.000 1.228 58 R HN -0.246 nan 8.270 nan 0.000 0.469 59 D N 0.790 121.276 120.400 0.144 0.000 2.455 59 D HA 0.297 4.934 4.640 -0.006 0.000 0.241 59 D C -0.347 176.085 176.300 0.221 0.000 1.138 59 D CA 0.666 54.741 54.000 0.126 0.000 0.877 59 D CB 1.058 41.894 40.800 0.061 0.000 1.187 59 D HN 0.661 nan 8.370 nan 0.000 0.451 60 A N 1.314 124.260 122.820 0.210 0.000 2.303 60 A HA 0.521 4.838 4.320 -0.006 0.000 0.317 60 A C 0.725 178.422 177.584 0.187 0.000 1.149 60 A CA -0.498 51.737 52.037 0.330 0.000 0.822 60 A CB 0.926 20.118 19.000 0.321 0.000 1.131 60 A HN 0.565 nan 8.150 nan 0.000 0.493 61 S N -0.309 115.524 115.700 0.223 0.000 2.604 61 S HA 0.371 4.837 4.470 -0.006 0.000 0.235 61 S C 0.403 175.099 174.600 0.159 0.000 1.043 61 S CA 0.522 58.810 58.200 0.146 0.000 0.997 61 S CB -0.408 62.857 63.200 0.110 0.000 0.956 61 S HN 1.795 nan 8.310 nan 0.000 0.535 62 S N 0.422 116.260 115.700 0.231 0.000 2.588 62 S HA 0.740 5.207 4.470 -0.006 0.000 0.269 62 S C -1.338 173.393 174.600 0.218 0.000 1.157 62 S CA -0.912 57.400 58.200 0.185 0.000 0.824 62 S CB 1.337 64.615 63.200 0.130 0.000 1.126 62 S HN 0.424 nan 8.310 nan 0.000 0.464 63 I N 0.377 120.992 120.570 0.074 0.000 2.608 63 I HA 0.575 4.741 4.170 -0.006 0.000 0.295 63 I C -1.372 174.725 176.117 -0.033 0.000 1.049 63 I CA -0.668 60.554 61.300 -0.130 0.000 1.063 63 I CB 1.952 39.726 38.000 -0.377 0.000 1.248 63 I HN 0.886 nan 8.210 nan 0.000 0.424 64 E N 6.069 126.269 120.200 -0.000 0.000 2.187 64 E HA 0.571 4.917 4.350 -0.006 0.000 0.268 64 E C -1.518 175.151 176.600 0.115 0.000 0.896 64 E CA -0.760 55.697 56.400 0.094 0.000 0.766 64 E CB 2.825 32.638 29.700 0.189 0.000 1.142 64 E HN 0.295 nan 8.360 nan 0.000 0.408 65 V N 2.452 122.380 119.914 0.023 0.000 2.709 65 V HA 0.412 4.528 4.120 -0.006 0.000 0.308 65 V C -0.488 175.450 176.094 -0.260 0.000 1.062 65 V CA -0.997 61.272 62.300 -0.051 0.000 0.901 65 V CB 1.904 33.733 31.823 0.009 0.000 1.003 65 V HN 0.528 nan 8.190 nan 0.000 0.425 66 R N 3.461 123.583 120.500 -0.631 0.000 2.202 66 R HA 0.707 5.043 4.340 -0.006 0.000 0.334 66 R C -0.819 175.440 176.300 -0.068 0.000 1.036 66 R CA -0.206 55.489 56.100 -0.674 0.000 0.878 66 R CB 0.992 30.218 30.300 -1.790 0.000 1.067 66 R HN 0.791 nan 8.270 nan 0.000 0.457 67 V N 0.641 120.653 119.914 0.164 0.000 3.078 67 V HA 1.023 5.139 4.120 -0.006 0.000 0.311 67 V C -1.056 174.951 176.094 -0.146 0.000 1.138 67 V CA -0.804 61.582 62.300 0.142 0.000 1.007 67 V CB 1.971 33.806 31.823 0.020 0.000 1.045 67 V HN 0.826 nan 8.190 nan 0.000 0.432 68 A N 1.412 123.943 122.820 -0.482 0.000 2.515 68 A HA 0.965 5.281 4.320 -0.006 0.000 0.298 68 A C -0.598 176.763 177.584 -0.372 0.000 1.059 68 A CA -0.064 51.545 52.037 -0.714 0.000 0.698 68 A CB 1.905 20.010 19.000 -1.493 0.000 1.289 68 A HN 2.023 nan 8.150 nan 0.000 0.404 69 S N -0.195 115.255 115.700 -0.417 0.000 2.543 69 S HA 0.460 4.926 4.470 -0.006 0.000 0.273 69 S C -1.038 173.043 174.600 -0.864 0.000 1.152 69 S CA -0.240 57.637 58.200 -0.538 0.000 0.910 69 S CB 1.795 64.798 63.200 -0.328 0.000 1.105 69 S HN 0.708 nan 8.310 nan 0.000 0.465 70 D N 2.147 121.552 120.400 -1.658 0.000 2.340 70 D HA 0.225 4.861 4.640 -0.006 0.000 0.217 70 D C 0.888 176.667 176.300 -0.868 0.000 1.081 70 D CA 0.660 53.875 54.000 -1.308 0.000 0.842 70 D CB 0.459 40.180 40.800 -1.798 0.000 0.934 70 D HN 0.676 nan 8.370 nan 0.000 0.511 71 T N -4.545 109.563 114.554 -0.743 0.000 2.762 71 T HA 0.435 4.781 4.350 -0.006 0.000 0.272 71 T C -2.065 172.374 174.700 -0.436 0.000 0.982 71 T CA -1.441 60.332 62.100 -0.545 0.000 1.013 71 T CB 1.101 69.690 68.868 -0.464 0.000 1.309 71 T HN -0.396 nan 8.240 nan 0.000 0.572 72 P HA 0.188 nan 4.420 nan 0.000 0.228 72 P C 0.993 178.251 177.300 -0.071 0.000 1.151 72 P CA 1.707 64.661 63.100 -0.243 0.000 0.770 72 P CB -0.575 30.999 31.700 -0.209 0.000 0.786 73 G N -1.778 107.019 108.800 -0.005 0.000 2.508 73 G HA2 0.220 4.176 3.960 -0.006 0.000 0.220 73 G HA3 0.220 4.176 3.960 -0.006 0.000 0.220 73 G C 0.048 175.033 174.900 0.143 0.000 1.287 73 G CA -0.487 44.640 45.100 0.044 0.000 0.916 73 G HN 0.596 nan 8.290 nan 0.000 0.574 74 G N -1.136 107.724 108.800 0.099 0.000 2.485 74 G HA2 0.805 4.761 3.960 -0.006 0.000 0.182 74 G HA3 0.805 4.761 3.960 -0.006 0.000 0.182 74 G C -0.590 174.365 174.900 0.092 0.000 1.172 74 G CA 0.680 45.844 45.100 0.106 0.000 0.996 74 G HN 1.938 nan 8.290 nan 0.000 0.496 75 R N -1.041 119.525 120.500 0.109 0.000 2.799 75 R HA 0.804 5.140 4.340 -0.006 0.000 0.270 75 R C -1.575 174.806 176.300 0.134 0.000 1.010 75 R CA -0.965 55.193 56.100 0.096 0.000 0.916 75 R CB 1.607 31.941 30.300 0.057 0.000 1.228 75 R HN 0.454 nan 8.270 nan 0.000 0.469 76 I N 1.400 122.024 120.570 0.091 0.000 2.389 76 I HA 0.296 4.462 4.170 -0.006 0.000 0.288 76 I C -0.382 175.715 176.117 -0.035 0.000 0.999 76 I CA -0.801 60.521 61.300 0.037 0.000 1.129 76 I CB 2.126 40.162 38.000 0.059 0.000 1.288 76 I HN 0.568 nan 8.210 nan 0.000 0.444 77 E N 6.209 126.359 120.200 -0.083 0.000 2.197 77 E HA 0.434 4.780 4.350 -0.006 0.000 0.281 77 E C -0.851 175.696 176.600 -0.088 0.000 0.995 77 E CA -0.781 55.577 56.400 -0.070 0.000 0.808 77 E CB 2.093 31.754 29.700 -0.065 0.000 1.093 77 E HN 0.321 nan 8.360 nan 0.000 0.394 78 I N 3.754 124.293 120.570 -0.051 0.000 2.312 78 I HA 0.319 4.485 4.170 -0.006 0.000 0.290 78 I C 0.258 176.355 176.117 -0.034 0.000 1.008 78 I CA -0.172 61.114 61.300 -0.023 0.000 1.226 78 I CB 0.458 38.481 38.000 0.038 0.000 1.371 78 I HN 0.431 nan 8.210 nan 0.000 0.468 79 R N 3.245 123.733 120.500 -0.019 0.000 2.867 79 R HA 0.759 5.096 4.340 -0.006 0.000 0.268 79 R C -0.351 175.960 176.300 0.018 0.000 1.014 79 R CA -0.775 55.294 56.100 -0.052 0.000 0.946 79 R CB 2.686 32.916 30.300 -0.116 0.000 1.208 79 R HN 0.704 nan 8.270 nan 0.000 0.477 80 T N -2.554 111.986 114.554 -0.023 0.000 2.916 80 T HA 0.629 4.975 4.350 -0.006 0.000 0.292 80 T C 0.827 175.566 174.700 0.066 0.000 1.055 80 T CA 0.105 62.260 62.100 0.091 0.000 1.009 80 T CB 2.029 70.891 68.868 -0.012 0.000 1.118 80 T HN 0.748 nan 8.240 nan 0.000 0.497 81 G N 1.098 110.019 108.800 0.203 0.000 2.640 81 G HA2 -0.124 3.832 3.960 -0.006 0.000 0.226 81 G HA3 -0.124 3.832 3.960 -0.006 0.000 0.226 81 G C 0.323 175.216 174.900 -0.011 0.000 1.222 81 G CA 0.752 45.919 45.100 0.113 0.000 0.729 81 G HN 2.263 nan 8.290 nan 0.000 0.516 82 S N -0.730 114.722 115.700 -0.414 0.000 2.615 82 S HA 0.716 5.182 4.470 -0.006 0.000 0.269 82 S C -2.578 171.174 174.600 -1.414 0.000 1.161 82 S CA -0.043 57.612 58.200 -0.908 0.000 0.817 82 S CB 1.766 64.695 63.200 -0.451 0.000 1.131 82 S HN 0.032 nan 8.310 nan 0.000 0.467 83 P HA 0.023 nan 4.420 nan 0.000 0.225 83 P C 1.171 178.134 177.300 -0.562 0.000 1.148 83 P CA 1.562 63.993 63.100 -1.116 0.000 0.779 83 P CB -0.266 30.766 31.700 -1.112 0.000 0.780 84 T N -5.018 109.272 114.554 -0.439 0.000 3.086 84 T HA 0.288 4.634 4.350 -0.006 0.000 0.250 84 T C 1.088 175.659 174.700 -0.215 0.000 1.074 84 T CA -0.259 61.688 62.100 -0.255 0.000 0.988 84 T CB -0.653 68.104 68.868 -0.185 0.000 0.988 84 T HN -0.012 nan 8.240 nan 0.000 0.530 85 G N 1.513 110.157 108.800 -0.261 0.000 2.630 85 G HA2 0.357 4.313 3.960 -0.006 0.000 0.236 85 G HA3 0.357 4.313 3.960 -0.006 0.000 0.236 85 G C -0.018 174.802 174.900 -0.133 0.000 1.248 85 G CA -0.507 44.487 45.100 -0.176 0.000 0.844 85 G HN 0.325 nan 8.290 nan 0.000 0.588 86 T N 0.930 115.425 114.554 -0.100 0.000 2.891 86 T HA -0.024 4.322 4.350 -0.006 0.000 0.296 86 T C 0.650 175.295 174.700 -0.091 0.000 1.025 86 T CA -0.021 62.028 62.100 -0.085 0.000 1.149 86 T CB 0.562 69.386 68.868 -0.072 0.000 1.007 86 T HN 0.414 nan 8.240 nan 0.000 0.528 87 L N 5.021 126.197 121.223 -0.078 0.000 2.534 87 L HA 0.136 4.472 4.340 -0.006 0.000 0.271 87 L C 0.815 177.642 176.870 -0.070 0.000 1.178 87 L CA 0.452 55.250 54.840 -0.070 0.000 0.907 87 L CB -0.056 41.971 42.059 -0.054 0.000 1.164 87 L HN 0.684 nan 8.230 nan 0.000 0.482 88 L N 4.876 126.052 121.223 -0.077 0.000 2.513 88 L HA 0.453 4.789 4.340 -0.006 0.000 0.222 88 L C 0.971 177.816 176.870 -0.042 0.000 1.096 88 L CA 0.367 55.155 54.840 -0.085 0.000 0.857 88 L CB -0.355 41.615 42.059 -0.148 0.000 1.026 88 L HN 0.840 nan 8.230 nan 0.000 0.469 89 G N -0.188 108.598 108.800 -0.022 0.000 2.328 89 G HA2 0.350 4.306 3.960 -0.006 0.000 0.295 89 G HA3 0.350 4.306 3.960 -0.006 0.000 0.295 89 G C -2.434 172.464 174.900 -0.005 0.000 1.413 89 G CA -0.400 44.699 45.100 -0.001 0.000 0.817 89 G HN -0.015 nan 8.290 nan 0.000 0.546 90 D N -1.814 118.587 120.400 0.001 0.000 2.579 90 D HA 0.679 5.315 4.640 -0.006 0.000 0.257 90 D C -1.034 175.269 176.300 0.006 0.000 1.176 90 D CA -0.802 53.196 54.000 -0.003 0.000 0.914 90 D CB 1.768 42.566 40.800 -0.003 0.000 1.431 90 D HN 0.803 nan 8.370 nan 0.000 0.454 91 V N 0.379 120.298 119.914 0.008 0.000 2.686 91 V HA 0.352 4.468 4.120 -0.006 0.000 0.306 91 V C -0.509 175.602 176.094 0.028 0.000 1.065 91 V CA -0.922 61.387 62.300 0.015 0.000 0.894 91 V CB 1.654 33.483 31.823 0.010 0.000 1.004 91 V HN 0.484 nan 8.190 nan 0.000 0.424 92 Q N 2.530 122.344 119.800 0.024 0.000 2.261 92 Q HA 0.567 4.903 4.340 -0.006 0.000 0.252 92 Q C -0.773 175.241 176.000 0.023 0.000 0.915 92 Q CA -0.293 55.525 55.803 0.026 0.000 0.915 92 Q CB 2.350 31.098 28.738 0.017 0.000 1.204 92 Q HN 0.569 nan 8.270 nan 0.000 0.421 93 V N 5.698 125.629 119.914 0.029 0.000 2.407 93 V HA 0.372 4.488 4.120 -0.006 0.000 0.291 93 V C -2.080 174.009 176.094 -0.009 0.000 1.018 93 V CA -1.491 60.817 62.300 0.014 0.000 0.842 93 V CB 1.764 33.610 31.823 0.037 0.000 0.996 93 V HN 0.665 nan 8.190 nan 0.000 0.426 94 P HA 0.274 nan 4.420 nan 0.000 0.283 94 P C -0.622 176.610 177.300 -0.112 0.000 1.278 94 P CA -0.872 62.190 63.100 -0.062 0.000 0.834 94 P CB 0.956 32.620 31.700 -0.060 0.000 1.150 95 N N -0.414 118.200 118.700 -0.144 0.000 2.412 95 N HA 0.013 4.750 4.740 -0.006 0.000 0.254 95 N C 0.915 176.307 175.510 -0.198 0.000 1.232 95 N CA 0.673 53.594 53.050 -0.214 0.000 0.880 95 N CB 0.144 38.498 38.487 -0.220 0.000 1.076 95 N HN 0.413 nan 8.380 nan 0.000 0.458 96 T N 0.111 114.514 114.554 -0.251 0.000 3.040 96 T HA 0.334 4.681 4.350 -0.006 0.000 0.266 96 T C 1.157 175.721 174.700 -0.227 0.000 1.005 96 T CA 0.178 62.148 62.100 -0.218 0.000 0.906 96 T CB -0.033 68.688 68.868 -0.246 0.000 1.082 96 T HN 0.738 nan 8.240 nan 0.000 0.531 97 G N -0.151 108.487 108.800 -0.269 0.000 2.176 97 G HA2 0.284 4.240 3.960 -0.006 0.000 0.232 97 G HA3 0.284 4.240 3.960 -0.006 0.000 0.232 97 G C 0.467 175.196 174.900 -0.285 0.000 0.986 97 G CA -0.388 44.568 45.100 -0.241 0.000 0.643 97 G HN 1.664 nan 8.290 nan 0.000 0.522 98 G N -2.629 105.938 108.800 -0.389 0.000 2.340 98 G HA2 0.382 4.338 3.960 -0.006 0.000 0.298 98 G HA3 0.382 4.338 3.960 -0.006 0.000 0.298 98 G C 0.117 174.740 174.900 -0.460 0.000 1.498 98 G CA 0.125 44.971 45.100 -0.424 0.000 0.847 98 G HN 0.415 nan 8.290 nan 0.000 0.594 99 W N -0.438 120.691 121.300 -0.285 0.000 2.595 99 W HA 0.118 4.773 4.660 -0.008 0.000 0.257 99 W C 1.845 178.092 176.519 -0.452 0.000 1.267 99 W CA 0.502 57.632 57.345 -0.360 0.000 1.300 99 W CB 0.465 29.755 29.460 -0.284 0.000 1.120 99 W HN 0.314 nan 8.180 nan 0.000 0.618 100 Q N -0.161 119.539 119.800 -0.166 0.000 2.115 100 Q HA 0.116 4.452 4.340 -0.006 0.000 0.249 100 Q C -0.218 175.615 176.000 -0.278 0.000 0.830 100 Q CA 0.258 55.956 55.803 -0.175 0.000 1.104 100 Q CB 0.686 29.537 28.738 0.188 0.000 1.207 100 Q HN 0.181 nan 8.270 nan 0.000 0.464 101 Q N 0.281 119.811 119.800 -0.451 0.000 2.421 101 Q HA 0.189 4.525 4.340 -0.006 0.000 0.242 101 Q C -0.836 174.908 176.000 -0.426 0.000 1.024 101 Q CA 0.051 55.675 55.803 -0.297 0.000 0.891 101 Q CB 0.242 28.844 28.738 -0.226 0.000 1.222 101 Q HN 0.153 nan 8.270 nan 0.000 0.483 102 W N 2.086 123.370 121.300 -0.026 0.000 2.376 102 W HA 0.384 5.040 4.660 -0.007 0.000 0.322 102 W C 0.488 176.981 176.519 -0.044 0.000 1.160 102 W CA -0.337 56.983 57.345 -0.041 0.000 1.218 102 W CB 1.208 30.649 29.460 -0.031 0.000 1.205 102 W HN 0.342 nan 8.180 nan 0.000 0.559 103 Q N 0.827 120.715 119.800 0.146 0.000 2.456 103 Q HA 0.475 4.811 4.340 -0.006 0.000 0.284 103 Q C -1.005 175.024 176.000 0.049 0.000 1.061 103 Q CA -0.976 54.871 55.803 0.075 0.000 0.799 103 Q CB 2.699 31.440 28.738 0.005 0.000 1.445 103 Q HN 0.226 nan 8.270 nan 0.000 0.411 104 T N 1.359 115.935 114.554 0.037 0.000 2.758 104 T HA 0.506 4.853 4.350 -0.006 0.000 0.285 104 T C -0.275 174.438 174.700 0.020 0.000 0.981 104 T CA -0.572 61.532 62.100 0.006 0.000 0.965 104 T CB 0.709 69.626 68.868 0.081 0.000 0.927 104 T HN 0.411 nan 8.240 nan 0.000 0.448 105 V N 1.138 121.054 119.914 0.003 0.000 3.019 105 V HA 1.016 5.132 4.120 -0.006 0.000 0.317 105 V C -0.082 176.027 176.094 0.025 0.000 1.094 105 V CA -0.942 61.367 62.300 0.015 0.000 1.000 105 V CB 1.811 33.638 31.823 0.007 0.000 1.060 105 V HN 0.958 nan 8.190 nan 0.000 0.443 106 T N -0.805 113.766 114.554 0.029 0.000 2.903 106 T HA 0.912 5.258 4.350 -0.006 0.000 0.299 106 T C -0.208 174.509 174.700 0.028 0.000 1.093 106 T CA -0.098 62.023 62.100 0.035 0.000 1.002 106 T CB 1.531 70.430 68.868 0.051 0.000 1.127 106 T HN 1.831 nan 8.240 nan 0.000 0.488 107 G N 1.058 109.875 108.800 0.029 0.000 2.690 107 G HA2 0.534 4.490 3.960 -0.006 0.000 0.293 107 G HA3 0.534 4.490 3.960 -0.006 0.000 0.293 107 G C -1.277 173.650 174.900 0.045 0.000 1.399 107 G CA -0.971 44.146 45.100 0.029 0.000 0.890 107 G HN 0.777 nan 8.290 nan 0.000 0.485 108 N N -0.286 118.440 118.700 0.044 0.000 2.518 108 N HA 0.422 5.159 4.740 -0.006 0.000 0.266 108 N C 0.267 175.813 175.510 0.060 0.000 1.196 108 N CA 0.099 53.182 53.050 0.056 0.000 0.947 108 N CB 1.998 40.509 38.487 0.040 0.000 1.098 108 N HN 0.639 nan 8.380 nan 0.000 0.450 109 V N -0.296 119.669 119.914 0.085 0.000 3.141 109 V HA 0.552 4.668 4.120 -0.006 0.000 0.312 109 V C -0.853 175.261 176.094 0.032 0.000 1.157 109 V CA -0.945 61.397 62.300 0.069 0.000 1.041 109 V CB 2.245 34.156 31.823 0.147 0.000 1.071 109 V HN 0.502 nan 8.190 nan 0.000 0.441 110 Q N 1.938 121.722 119.800 -0.026 0.000 2.397 110 Q HA 0.681 5.018 4.340 -0.006 0.000 0.260 110 Q C -1.408 174.498 176.000 -0.156 0.000 1.002 110 Q CA -0.237 55.531 55.803 -0.059 0.000 0.716 110 Q CB 2.175 30.886 28.738 -0.046 0.000 1.258 110 Q HN 0.771 nan 8.270 nan 0.000 0.477 111 I N 2.104 122.538 120.570 -0.227 0.000 2.447 111 I HA 0.262 4.428 4.170 -0.006 0.000 0.287 111 I C -0.047 175.882 176.117 -0.314 0.000 1.023 111 I CA -0.753 60.276 61.300 -0.452 0.000 1.083 111 I CB 1.918 39.361 38.000 -0.928 0.000 1.245 111 I HN 0.409 nan 8.210 nan 0.000 0.434 112 Q N 5.957 125.642 119.800 -0.192 0.000 2.317 112 Q HA 0.344 4.681 4.340 -0.006 0.000 0.229 112 Q C -2.325 173.707 176.000 0.054 0.000 0.984 112 Q CA -1.708 54.077 55.803 -0.030 0.000 0.911 112 Q CB 0.453 29.203 28.738 0.020 0.000 1.217 112 Q HN 0.302 nan 8.270 nan 0.000 0.501 113 P HA 0.113 nan 4.420 nan 0.000 0.266 113 P C -0.465 176.860 177.300 0.041 0.000 1.195 113 P CA 0.404 63.559 63.100 0.091 0.000 0.768 113 P CB 0.539 32.283 31.700 0.074 0.000 0.838 114 G N 0.646 109.392 108.800 -0.089 0.000 2.341 114 G HA2 0.315 4.271 3.960 -0.006 0.000 0.293 114 G HA3 0.315 4.271 3.960 -0.006 0.000 0.293 114 G C -1.627 173.005 174.900 -0.447 0.000 1.298 114 G CA -0.610 44.308 45.100 -0.303 0.000 0.868 114 G HN 0.390 nan 8.290 nan 0.000 0.540 115 T N 0.729 115.004 114.554 -0.464 0.000 2.779 115 T HA 0.712 5.058 4.350 -0.006 0.000 0.280 115 T C -1.289 173.173 174.700 -0.396 0.000 0.987 115 T CA -0.025 61.962 62.100 -0.189 0.000 0.966 115 T CB 0.951 69.857 68.868 0.064 0.000 0.933 115 T HN 0.437 nan 8.240 nan 0.000 0.442 116 Y N 0.228 120.620 120.300 0.154 0.000 2.545 116 Y HA 0.407 4.954 4.550 -0.006 0.000 0.348 116 Y C -0.206 175.775 175.900 0.135 0.000 1.002 116 Y CA -1.475 56.700 58.100 0.125 0.000 1.039 116 Y CB 1.368 39.893 38.460 0.109 0.000 1.271 116 Y HN 0.452 nan 8.280 nan 0.000 0.467 117 D N 1.866 122.438 120.400 0.287 0.000 2.339 117 D HA 0.297 4.933 4.640 -0.006 0.000 0.241 117 D C -0.736 175.698 176.300 0.222 0.000 1.183 117 D CA 0.031 54.150 54.000 0.197 0.000 0.859 117 D CB 1.407 42.300 40.800 0.156 0.000 1.067 117 D HN 0.136 nan 8.370 nan 0.000 0.484 118 V N 3.703 123.734 119.914 0.196 0.000 2.439 118 V HA 0.225 4.341 4.120 -0.006 0.000 0.282 118 V C -0.425 175.726 176.094 0.095 0.000 1.039 118 V CA -0.528 61.912 62.300 0.232 0.000 0.913 118 V CB 0.403 32.433 31.823 0.345 0.000 0.983 118 V HN 0.375 nan 8.190 nan 0.000 0.460 119 Y N 4.550 124.892 120.300 0.070 0.000 2.352 119 Y HA 0.603 5.152 4.550 -0.003 0.000 0.339 119 Y C -0.308 175.566 175.900 -0.043 0.000 0.992 119 Y CA -0.927 57.176 58.100 0.005 0.000 1.100 119 Y CB 1.769 40.124 38.460 -0.175 0.000 1.192 119 Y HN 0.373 nan 8.280 nan 0.000 0.458 120 L N 4.433 125.683 121.223 0.045 0.000 2.272 120 L HA 0.492 4.828 4.340 -0.006 0.000 0.289 120 L C -0.643 175.943 176.870 -0.474 0.000 1.032 120 L CA -0.668 54.027 54.840 -0.241 0.000 0.810 120 L CB 1.259 43.128 42.059 -0.316 0.000 1.205 120 L HN 0.351 nan 8.230 nan 0.000 0.422 121 V N 4.327 123.985 119.914 -0.427 0.000 2.417 121 V HA 0.452 4.568 4.120 -0.006 0.000 0.291 121 V C -0.358 175.495 176.094 -0.402 0.000 1.024 121 V CA -0.612 61.499 62.300 -0.316 0.000 0.861 121 V CB 1.223 32.991 31.823 -0.091 0.000 0.985 121 V HN 0.337 nan 8.190 nan 0.000 0.436 122 F N 4.446 124.472 119.950 0.126 0.000 2.408 122 F HA 0.678 5.201 4.527 -0.006 0.000 0.344 122 F C 0.524 176.360 175.800 0.059 0.000 1.112 122 F CA -0.662 57.387 58.000 0.080 0.000 1.096 122 F CB 1.219 40.265 39.000 0.076 0.000 1.129 122 F HN 0.240 nan 8.300 nan 0.000 0.486 123 K N 1.915 122.436 120.400 0.201 0.000 2.464 123 K HA 0.860 5.176 4.320 -0.006 0.000 0.253 123 K C -0.070 176.580 176.600 0.084 0.000 0.933 123 K CA -0.790 55.561 56.287 0.107 0.000 0.801 123 K CB 2.381 34.917 32.500 0.061 0.000 1.271 123 K HN 0.835 nan 8.250 nan 0.000 0.430 124 G N -0.069 108.751 108.800 0.033 0.000 2.356 124 G HA2 0.067 4.023 3.960 -0.006 0.000 0.281 124 G HA3 0.067 4.023 3.960 -0.006 0.000 0.281 124 G C -1.260 173.586 174.900 -0.090 0.000 1.246 124 G CA -0.566 44.533 45.100 -0.001 0.000 0.889 124 G HN 0.389 nan 8.290 nan 0.000 0.486 125 S N 0.984 116.559 115.700 -0.208 0.000 2.560 125 S HA 0.388 4.854 4.470 -0.006 0.000 0.284 125 S C -0.723 173.651 174.600 -0.377 0.000 1.327 125 S CA -0.087 57.914 58.200 -0.332 0.000 1.055 125 S CB 1.106 63.950 63.200 -0.593 0.000 0.868 125 S HN 0.407 nan 8.310 nan 0.000 0.506 126 P HA 0.064 nan 4.420 nan 0.000 0.241 126 P C 0.260 177.447 177.300 -0.187 0.000 1.191 126 P CA 0.616 63.617 63.100 -0.166 0.000 0.771 126 P CB 0.050 31.700 31.700 -0.084 0.000 0.929 127 E N -0.663 119.366 120.200 -0.285 0.000 2.479 127 E HA 0.032 4.378 4.350 -0.006 0.000 0.193 127 E C -0.107 176.483 176.600 -0.017 0.000 1.049 127 E CA 0.214 56.540 56.400 -0.123 0.000 0.870 127 E CB -0.110 29.573 29.700 -0.028 0.000 0.944 127 E HN 0.460 nan 8.360 nan 0.000 0.492 128 Y N -1.886 118.436 120.300 0.037 0.000 2.609 128 Y HA 0.437 4.984 4.550 -0.004 0.000 0.336 128 Y C -0.878 175.062 175.900 0.067 0.000 1.129 128 Y CA -1.983 56.149 58.100 0.053 0.000 1.040 128 Y CB 0.445 38.933 38.460 0.047 0.000 1.310 128 Y HN -0.346 nan 8.280 nan 0.000 0.460 129 D N 1.306 121.884 120.400 0.296 0.000 2.382 129 D HA 0.258 4.894 4.640 -0.006 0.000 0.240 129 D C 0.627 177.165 176.300 0.398 0.000 1.146 129 D CA -0.026 54.097 54.000 0.205 0.000 0.897 129 D CB 1.290 42.108 40.800 0.029 0.000 1.197 129 D HN 0.731 nan 8.370 nan 0.000 0.432 130 L N 0.256 121.626 121.223 0.245 0.000 2.286 130 L HA 0.263 4.599 4.340 -0.006 0.000 0.203 130 L C 0.840 177.839 176.870 0.214 0.000 1.068 130 L CA 0.438 55.425 54.840 0.244 0.000 0.811 130 L CB -0.136 42.001 42.059 0.129 0.000 0.989 130 L HN 0.493 nan 8.230 nan 0.000 0.467 131 M N -2.777 116.936 119.600 0.188 0.000 2.918 131 M HA 0.401 4.878 4.480 -0.006 0.000 0.272 131 M C -2.166 174.141 176.300 0.012 0.000 1.082 131 M CA -0.781 54.602 55.300 0.138 0.000 0.799 131 M CB 1.864 34.469 32.600 0.007 0.000 1.659 131 M HN -0.275 nan 8.290 nan 0.000 0.533 132 N N 0.558 119.265 118.700 0.012 0.000 2.384 132 N HA 0.846 5.582 4.740 -0.006 0.000 0.301 132 N C -1.600 173.994 175.510 0.139 0.000 1.133 132 N CA -0.471 52.582 53.050 0.005 0.000 0.853 132 N CB 2.618 41.114 38.487 0.014 0.000 1.241 132 N HN 0.555 nan 8.380 nan 0.000 0.502 133 V N 1.820 121.879 119.914 0.242 0.000 2.623 133 V HA 0.292 4.408 4.120 -0.006 0.000 0.304 133 V C 0.767 177.012 176.094 0.252 0.000 1.054 133 V CA -0.736 61.735 62.300 0.285 0.000 0.882 133 V CB 1.947 33.908 31.823 0.230 0.000 1.002 133 V HN 0.626 nan 8.190 nan 0.000 0.424 134 N N 3.547 122.269 118.700 0.038 0.000 2.333 134 N HA 0.141 4.877 4.740 -0.006 0.000 0.183 134 N C 0.000 175.526 175.510 0.027 0.000 1.030 134 N CA 0.977 53.909 53.050 -0.198 0.000 0.867 134 N CB 0.580 38.606 38.487 -0.769 0.000 1.027 134 N HN 0.773 nan 8.380 nan 0.000 0.435 135 W N -0.701 120.638 121.300 0.065 0.000 2.937 135 W HA 0.430 5.086 4.660 -0.006 0.000 0.360 135 W C -1.674 174.912 176.519 0.111 0.000 1.215 135 W CA -1.046 56.301 57.345 0.003 0.000 1.183 135 W CB -0.019 29.366 29.460 -0.124 0.000 1.458 135 W HN -0.132 nan 8.180 nan 0.000 0.574 136 F N -0.068 120.115 119.950 0.387 0.000 2.662 136 F HA 0.873 5.398 4.527 -0.004 0.000 0.312 136 F C -1.778 174.131 175.800 0.181 0.000 1.113 136 F CA -1.600 56.536 58.000 0.227 0.000 0.951 136 F CB 1.316 40.280 39.000 -0.059 0.000 1.344 136 F HN 0.373 nan 8.300 nan 0.000 0.462 137 V N 1.792 121.816 119.914 0.183 0.000 2.969 137 V HA 0.604 4.720 4.120 -0.006 0.000 0.304 137 V C -1.751 174.337 176.094 -0.010 0.000 1.192 137 V CA -0.915 61.416 62.300 0.051 0.000 0.962 137 V CB 2.037 33.895 31.823 0.058 0.000 1.045 137 V HN 0.741 nan 8.190 nan 0.000 0.428 138 F N 5.087 125.124 119.950 0.144 0.000 2.378 138 F HA 0.750 5.272 4.527 -0.008 0.000 0.325 138 F C 0.815 176.824 175.800 0.348 0.000 1.097 138 F CA -0.512 57.609 58.000 0.202 0.000 1.079 138 F CB 1.180 40.251 39.000 0.118 0.000 1.240 138 F HN 0.257 nan 8.300 nan 0.000 0.519 139 R N 0.909 121.744 120.500 0.557 0.000 2.750 139 R HA 0.841 5.177 4.340 -0.006 0.000 0.281 139 R C -0.846 175.707 176.300 0.422 0.000 0.972 139 R CA -1.050 55.309 56.100 0.432 0.000 0.912 139 R CB 2.032 32.478 30.300 0.243 0.000 1.187 139 R HN 0.764 nan 8.270 nan 0.000 0.464 140 A N 0.000 122.939 122.820 0.199 0.000 2.254 140 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 140 A CA 0.000 52.095 52.037 0.096 0.000 0.836 140 A CB 0.000 18.915 19.000 -0.141 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486