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 3e2k_1_C DATA FIRST_RESID 1 DATA SEQUENCE AGVMTGAKFT QIQFGMTRQQ VLDIAGAENc ETGGSFGDSI HcRGHAAGDY DATA SEQUENCE YAYATFGFTS AAADAKVDSK SQEKLLAPSA PTLTLAKFNQ VTVGMTRAQV DATA SEQUENCE LATVGQGScT TWSEYYPAYP STAGVTLSLS cFDVDGYSXX XXXRGSAHLW DATA SEQUENCE FTDGVLQGKR QWDLV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 G N -1.577 107.216 108.800 -0.012 0.000 2.698 2 G HA2 0.322 4.281 3.960 -0.000 0.000 0.233 2 G HA3 0.322 4.281 3.960 -0.000 0.000 0.233 2 G C 0.576 175.444 174.900 -0.053 0.000 1.352 2 G CA 0.245 45.333 45.100 -0.019 0.000 0.879 2 G HN 2.413 nan 8.290 nan 0.000 0.567 3 V N -2.386 117.464 119.914 -0.106 0.000 3.596 3 V HA 0.777 4.897 4.120 -0.000 0.000 0.288 3 V C 1.269 177.284 176.094 -0.132 0.000 1.021 3 V CA 0.317 62.517 62.300 -0.167 0.000 1.020 3 V CB 1.143 32.764 31.823 -0.336 0.000 1.243 3 V HN 1.565 nan 8.190 nan 0.000 0.433 4 M N 3.030 122.553 119.600 -0.128 0.000 2.239 4 M HA 0.458 4.938 4.480 -0.000 0.000 0.348 4 M C 0.052 176.316 176.300 -0.059 0.000 1.239 4 M CA 0.947 56.212 55.300 -0.058 0.000 1.114 4 M CB -0.017 32.558 32.600 -0.043 0.000 1.641 4 M HN 1.294 nan 8.290 nan 0.000 0.453 5 T N 1.117 115.674 114.554 0.005 0.000 2.865 5 T HA 0.675 5.025 4.350 -0.000 0.000 0.294 5 T C 0.847 175.589 174.700 0.069 0.000 1.119 5 T CA -0.531 61.579 62.100 0.016 0.000 1.007 5 T CB 1.226 70.106 68.868 0.021 0.000 1.225 5 T HN 0.652 nan 8.240 nan 0.000 0.515 6 G N 0.062 108.894 108.800 0.054 0.000 2.432 6 G HA2 0.049 4.009 3.960 -0.000 0.000 0.219 6 G HA3 0.049 4.009 3.960 -0.000 0.000 0.219 6 G C 1.592 176.584 174.900 0.154 0.000 1.135 6 G CA 0.884 46.038 45.100 0.090 0.000 0.767 6 G HN 1.161 nan 8.290 nan 0.000 0.550 7 A N 0.710 123.589 122.820 0.099 0.000 1.930 7 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 7 A C 2.296 179.931 177.584 0.085 0.000 1.175 7 A CA 1.800 53.886 52.037 0.082 0.000 0.627 7 A CB -0.264 18.766 19.000 0.050 0.000 0.815 7 A HN 0.373 nan 8.150 nan 0.000 0.443 8 K N -1.503 118.953 120.400 0.094 0.000 2.097 8 K HA -0.070 4.249 4.320 -0.000 0.000 0.205 8 K C 1.720 178.393 176.600 0.123 0.000 1.050 8 K CA 1.418 57.752 56.287 0.079 0.000 0.938 8 K CB -0.316 32.228 32.500 0.075 0.000 0.718 8 K HN 0.477 nan 8.250 nan 0.000 0.442 9 F N 1.989 121.982 119.950 0.073 0.000 2.126 9 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 9 F C 2.074 177.921 175.800 0.078 0.000 1.096 9 F CA 1.600 59.683 58.000 0.138 0.000 1.255 9 F CB -0.318 38.743 39.000 0.103 0.000 0.997 9 F HN -0.081 nan 8.300 nan 0.000 0.479 10 T N -0.395 114.243 114.554 0.139 0.000 2.857 10 T HA -0.205 4.144 4.350 -0.000 0.000 0.266 10 T C 1.888 176.557 174.700 -0.051 0.000 1.048 10 T CA 1.359 63.482 62.100 0.039 0.000 1.139 10 T CB -0.296 68.637 68.868 0.108 0.000 0.874 10 T HN 0.412 nan 8.240 nan 0.000 0.455 11 Q N 0.208 119.985 119.800 -0.039 0.000 2.224 11 Q HA 0.030 4.370 4.340 -0.000 0.000 0.203 11 Q C 0.381 176.303 176.000 -0.129 0.000 0.970 11 Q CA 0.563 56.330 55.803 -0.061 0.000 0.865 11 Q CB -0.162 28.554 28.738 -0.037 0.000 0.922 11 Q HN 0.484 nan 8.270 nan 0.000 0.445 12 I N 2.673 123.116 120.570 -0.212 0.000 2.556 12 I HA -0.038 4.132 4.170 -0.000 0.000 0.284 12 I C -0.031 175.873 176.117 -0.354 0.000 1.114 12 I CA 0.094 61.188 61.300 -0.342 0.000 1.418 12 I CB 0.731 38.389 38.000 -0.571 0.000 1.394 12 I HN 0.194 nan 8.210 nan 0.000 0.552 13 Q N 5.862 125.488 119.800 -0.289 0.000 2.345 13 Q HA 0.446 4.786 4.340 -0.000 0.000 0.268 13 Q C -0.669 175.186 176.000 -0.243 0.000 1.054 13 Q CA -0.951 54.729 55.803 -0.205 0.000 0.835 13 Q CB 1.959 30.659 28.738 -0.064 0.000 1.339 13 Q HN 0.357 nan 8.270 nan 0.000 0.447 14 F N 0.524 120.402 119.950 -0.120 0.000 2.629 14 F HA 0.146 4.673 4.527 -0.000 0.000 0.369 14 F C 1.714 177.402 175.800 -0.188 0.000 1.125 14 F CA 2.187 60.072 58.000 -0.192 0.000 1.330 14 F CB 0.296 39.237 39.000 -0.099 0.000 1.071 14 F HN 0.886 nan 8.300 nan 0.000 0.595 15 G N 2.251 110.925 108.800 -0.211 0.000 2.217 15 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.246 15 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.246 15 G C 0.288 175.195 174.900 0.011 0.000 0.990 15 G CA -0.143 44.937 45.100 -0.034 0.000 0.627 15 G HN 0.484 nan 8.290 nan 0.000 0.522 16 M N 2.029 121.600 119.600 -0.048 0.000 2.226 16 M HA 0.405 4.885 4.480 -0.000 0.000 0.324 16 M C 1.588 177.947 176.300 0.099 0.000 1.112 16 M CA 0.784 56.077 55.300 -0.011 0.000 1.176 16 M CB 0.550 33.095 32.600 -0.092 0.000 1.430 16 M HN 0.477 nan 8.290 nan 0.000 0.462 17 T N -1.048 113.567 114.554 0.102 0.000 2.788 17 T HA 0.301 4.651 4.350 -0.000 0.000 0.280 17 T C 0.997 175.794 174.700 0.162 0.000 0.984 17 T CA -0.602 61.580 62.100 0.138 0.000 0.972 17 T CB 0.870 69.761 68.868 0.038 0.000 1.039 17 T HN 0.668 nan 8.240 nan 0.000 0.530 18 R N 0.067 120.524 120.500 -0.072 0.000 2.091 18 R HA -0.108 4.232 4.340 -0.000 0.000 0.238 18 R C 2.762 179.018 176.300 -0.074 0.000 1.136 18 R CA 1.493 57.440 56.100 -0.257 0.000 0.959 18 R CB -0.240 29.740 30.300 -0.534 0.000 0.856 18 R HN 0.605 nan 8.270 nan 0.000 0.437 19 Q N 0.628 120.388 119.800 -0.067 0.000 2.119 19 Q HA -0.151 4.188 4.340 -0.000 0.000 0.201 19 Q C 2.046 178.023 176.000 -0.037 0.000 0.972 19 Q CA 1.425 57.200 55.803 -0.048 0.000 0.847 19 Q CB -0.053 28.660 28.738 -0.043 0.000 0.903 19 Q HN 0.529 nan 8.270 nan 0.000 0.433 20 Q N -0.134 119.648 119.800 -0.030 0.000 2.084 20 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 20 Q C 2.276 178.225 176.000 -0.085 0.000 0.978 20 Q CA 1.324 57.098 55.803 -0.048 0.000 0.844 20 Q CB -0.055 28.657 28.738 -0.043 0.000 0.898 20 Q HN 0.148 nan 8.270 nan 0.000 0.426 21 V N 1.304 121.165 119.914 -0.089 0.000 2.287 21 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 21 V C 2.199 178.221 176.094 -0.120 0.000 1.053 21 V CA 1.671 63.859 62.300 -0.186 0.000 1.027 21 V CB -0.517 31.226 31.823 -0.135 0.000 0.646 21 V HN 0.359 nan 8.190 nan 0.000 0.447 22 L N -0.349 120.842 121.223 -0.053 0.000 2.093 22 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 22 L C 2.348 179.194 176.870 -0.039 0.000 1.085 22 L CA 1.431 56.251 54.840 -0.033 0.000 0.755 22 L CB -0.750 41.294 42.059 -0.026 0.000 0.904 22 L HN 0.345 nan 8.230 nan 0.000 0.435 23 D N 0.345 120.718 120.400 -0.045 0.000 2.117 23 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 23 D C 2.241 178.515 176.300 -0.042 0.000 0.987 23 D CA 1.339 55.315 54.000 -0.039 0.000 0.829 23 D CB -0.056 40.721 40.800 -0.038 0.000 0.961 23 D HN 0.301 nan 8.370 nan 0.000 0.460 24 I N 0.652 121.186 120.570 -0.061 0.000 2.286 24 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 24 I C 2.357 178.450 176.117 -0.040 0.000 1.104 24 I CA 0.881 62.145 61.300 -0.059 0.000 1.397 24 I CB -0.108 37.835 38.000 -0.096 0.000 1.072 24 I HN -0.076 nan 8.210 nan 0.000 0.417 25 A N 0.435 123.231 122.820 -0.040 0.000 1.968 25 A HA 0.269 4.589 4.320 -0.000 0.000 0.217 25 A C 1.389 178.968 177.584 -0.008 0.000 1.169 25 A CA 1.055 53.092 52.037 0.000 0.000 0.638 25 A CB -0.639 18.384 19.000 0.038 0.000 0.812 25 A HN 0.553 nan 8.150 nan 0.000 0.446 26 G N -1.923 106.867 108.800 -0.017 0.000 3.251 26 G HA2 0.274 4.234 3.960 -0.000 0.000 0.680 26 G HA3 0.274 4.234 3.960 -0.000 0.000 0.680 26 G C 0.643 175.531 174.900 -0.021 0.000 1.129 26 G CA 0.208 45.295 45.100 -0.021 0.000 0.994 26 G HN 1.325 nan 8.290 nan 0.000 0.450 27 A N 1.936 124.744 122.820 -0.020 0.000 1.997 27 A HA -0.097 4.223 4.320 -0.000 0.000 0.221 27 A C 2.248 179.818 177.584 -0.023 0.000 1.172 27 A CA 2.305 54.331 52.037 -0.018 0.000 0.645 27 A CB -0.150 18.840 19.000 -0.018 0.000 0.813 27 A HN 1.502 nan 8.150 nan 0.000 0.454 28 E N 0.217 120.401 120.200 -0.027 0.000 2.478 28 E HA -0.122 4.227 4.350 -0.000 0.000 0.198 28 E C 0.559 177.127 176.600 -0.053 0.000 1.046 28 E CA 0.904 57.284 56.400 -0.034 0.000 0.870 28 E CB -0.585 29.097 29.700 -0.029 0.000 0.818 28 E HN 0.658 nan 8.360 nan 0.000 0.527 29 N N 0.008 118.673 118.700 -0.059 0.000 2.325 29 N HA 0.056 4.796 4.740 -0.000 0.000 0.182 29 N C -0.035 175.418 175.510 -0.095 0.000 1.088 29 N CA 0.166 53.161 53.050 -0.091 0.000 0.879 29 N CB 0.294 38.729 38.487 -0.087 0.000 0.983 29 N HN 0.131 nan 8.380 nan 0.000 0.471 30 c N 1.065 119.632 118.600 -0.055 0.000 2.486 30 c HA 0.599 5.169 4.570 -0.000 0.000 0.348 30 c C 0.261 174.335 174.090 -0.026 0.000 1.203 30 c CA -0.823 55.483 56.329 -0.038 0.000 1.911 30 c CB 1.776 44.293 42.510 0.012 0.000 2.340 30 c HN 0.425 nan 8.230 nan 0.000 0.511 31 E N -0.028 120.158 120.200 -0.022 0.000 2.412 31 E HA 0.670 5.019 4.350 -0.000 0.000 0.279 31 E C -1.398 175.209 176.600 0.011 0.000 0.984 31 E CA -0.367 56.032 56.400 -0.001 0.000 0.788 31 E CB 2.011 31.718 29.700 0.012 0.000 1.277 31 E HN 0.555 nan 8.360 nan 0.000 0.455 32 T N -0.028 114.559 114.554 0.056 0.000 2.804 32 T HA 0.717 5.067 4.350 -0.000 0.000 0.290 32 T C 0.108 174.885 174.700 0.130 0.000 1.099 32 T CA 0.638 62.798 62.100 0.100 0.000 1.011 32 T CB 1.065 69.975 68.868 0.071 0.000 1.291 32 T HN 1.404 nan 8.240 nan 0.000 0.523 33 G N -0.010 108.875 108.800 0.141 0.000 2.741 33 G HA2 0.332 4.292 3.960 -0.000 0.000 0.222 33 G HA3 0.332 4.292 3.960 -0.000 0.000 0.222 33 G C 0.879 175.861 174.900 0.136 0.000 1.364 33 G CA 0.283 45.450 45.100 0.112 0.000 0.866 33 G HN 2.302 nan 8.290 nan 0.000 0.555 34 G N -1.322 107.519 108.800 0.068 0.000 2.611 34 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.301 34 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.301 34 G C 1.634 176.504 174.900 -0.049 0.000 1.233 34 G CA 1.877 46.990 45.100 0.023 0.000 0.993 34 G HN 2.245 nan 8.290 nan 0.000 0.553 35 S N 0.245 115.840 115.700 -0.176 0.000 2.469 35 S HA 0.069 4.539 4.470 -0.000 0.000 0.238 35 S C 1.728 176.040 174.600 -0.480 0.000 0.998 35 S CA 2.019 59.982 58.200 -0.394 0.000 0.957 35 S CB -0.212 62.611 63.200 -0.628 0.000 0.764 35 S HN 0.442 nan 8.310 nan 0.000 0.514 36 F N 1.448 121.357 119.950 -0.067 0.000 2.727 36 F HA 0.311 4.838 4.527 -0.000 0.000 0.302 36 F C 1.949 177.753 175.800 0.005 0.000 1.097 36 F CA -0.013 57.962 58.000 -0.041 0.000 1.330 36 F CB -0.558 38.428 39.000 -0.023 0.000 1.084 36 F HN 0.302 nan 8.300 nan 0.000 0.578 37 G N 1.843 110.712 108.800 0.114 0.000 2.651 37 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.315 37 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.315 37 G C 0.921 175.897 174.900 0.126 0.000 1.258 37 G CA 0.795 45.949 45.100 0.090 0.000 1.002 37 G HN 0.417 nan 8.290 nan 0.000 0.551 38 D N 0.871 121.347 120.400 0.126 0.000 2.339 38 D HA 0.208 4.848 4.640 -0.000 0.000 0.217 38 D C 1.162 177.587 176.300 0.207 0.000 1.050 38 D CA 0.856 54.933 54.000 0.128 0.000 0.856 38 D CB -0.152 40.709 40.800 0.103 0.000 0.922 38 D HN 0.362 nan 8.370 nan 0.000 0.518 39 S N 0.128 115.985 115.700 0.260 0.000 2.600 39 S HA 0.349 4.819 4.470 -0.000 0.000 0.265 39 S C 0.531 175.318 174.600 0.311 0.000 1.325 39 S CA -0.402 58.007 58.200 0.348 0.000 1.002 39 S CB 1.084 64.461 63.200 0.295 0.000 0.921 39 S HN 0.172 nan 8.310 nan 0.000 0.554 40 I N 1.667 122.474 120.570 0.395 0.000 2.354 40 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 40 I C -0.369 175.873 176.117 0.207 0.000 0.989 40 I CA -0.382 61.092 61.300 0.289 0.000 1.188 40 I CB 1.128 39.353 38.000 0.375 0.000 1.342 40 I HN 0.617 nan 8.210 nan 0.000 0.457 41 H N 5.622 124.602 119.070 -0.150 0.000 2.481 41 H HA 0.547 5.103 4.556 -0.000 0.000 0.333 41 H C -1.415 173.807 175.328 -0.178 0.000 1.066 41 H CA -0.359 55.479 56.048 -0.351 0.000 1.209 41 H CB 1.169 30.188 29.762 -1.237 0.000 1.445 41 H HN 0.618 nan 8.280 nan 0.000 0.488 42 c N 5.892 124.226 118.600 -0.444 0.000 2.408 42 c HA 0.540 5.110 4.570 -0.000 0.000 0.321 42 c C -0.168 173.721 174.090 -0.334 0.000 1.245 42 c CA -0.851 55.330 56.329 -0.247 0.000 1.523 42 c CB 0.864 43.389 42.510 0.025 0.000 2.178 42 c HN 0.851 nan 8.230 nan 0.000 0.488 43 R N 1.249 121.580 120.500 -0.283 0.000 2.460 43 R HA 0.617 4.957 4.340 -0.000 0.000 0.303 43 R C 0.608 176.789 176.300 -0.199 0.000 0.968 43 R CA -0.131 55.804 56.100 -0.275 0.000 0.889 43 R CB 1.782 31.805 30.300 -0.463 0.000 1.123 43 R HN 0.936 nan 8.270 nan 0.000 0.455 44 G N 0.830 109.553 108.800 -0.128 0.000 2.849 44 G HA2 0.162 4.122 3.960 -0.000 0.000 0.174 44 G HA3 0.162 4.122 3.960 -0.000 0.000 0.174 44 G C -0.403 174.435 174.900 -0.104 0.000 1.370 44 G CA -0.414 44.584 45.100 -0.169 0.000 1.040 44 G HN 0.458 nan 8.290 nan 0.000 0.582 45 H N -0.080 119.027 119.070 0.062 0.000 2.607 45 H HA 0.442 4.998 4.556 -0.000 0.000 0.367 45 H C 0.913 176.292 175.328 0.084 0.000 1.181 45 H CA 0.114 56.212 56.048 0.084 0.000 1.402 45 H CB 0.889 30.661 29.762 0.017 0.000 1.474 45 H HN 0.552 nan 8.280 nan 0.000 0.596 46 A N 0.910 123.814 122.820 0.140 0.000 2.540 46 A HA 0.458 4.778 4.320 -0.000 0.000 0.239 46 A C 0.192 177.697 177.584 -0.133 0.000 1.061 46 A CA 0.698 52.602 52.037 -0.221 0.000 0.758 46 A CB -0.293 18.528 19.000 -0.299 0.000 0.991 46 A HN 0.841 nan 8.150 nan 0.000 0.502 47 A N 1.459 124.176 122.820 -0.172 0.000 2.601 47 A HA 0.809 5.129 4.320 -0.000 0.000 0.291 47 A C 0.692 178.232 177.584 -0.074 0.000 1.075 47 A CA 0.297 52.273 52.037 -0.102 0.000 0.671 47 A CB -0.003 18.955 19.000 -0.070 0.000 1.277 47 A HN 2.832 nan 8.150 nan 0.000 0.417 48 G N 0.581 109.341 108.800 -0.067 0.000 2.627 48 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.312 48 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.312 48 G C 0.317 175.193 174.900 -0.041 0.000 1.299 48 G CA 1.346 46.421 45.100 -0.042 0.000 0.989 48 G HN 1.595 nan 8.290 nan 0.000 0.547 49 D N -1.022 119.377 120.400 -0.001 0.000 2.491 49 D HA 0.490 5.130 4.640 -0.000 0.000 0.228 49 D C 0.244 176.588 176.300 0.072 0.000 1.183 49 D CA 0.197 54.197 54.000 -0.001 0.000 0.827 49 D CB -0.045 40.756 40.800 0.002 0.000 0.989 49 D HN 0.449 nan 8.370 nan 0.000 0.494 50 Y N -0.914 119.305 120.300 -0.134 0.000 2.860 50 Y HA 0.422 4.972 4.550 -0.000 0.000 0.230 50 Y C -1.613 174.097 175.900 -0.315 0.000 2.375 50 Y CA -0.870 57.161 58.100 -0.115 0.000 0.933 50 Y CB 0.672 39.172 38.460 0.068 0.000 2.094 50 Y HN -0.243 nan 8.280 nan 0.000 0.400 51 Y N 0.592 120.621 120.300 -0.452 0.000 2.524 51 Y HA 0.685 5.235 4.550 -0.000 0.000 0.347 51 Y C 0.012 175.923 175.900 0.017 0.000 1.005 51 Y CA -1.233 56.687 58.100 -0.301 0.000 1.025 51 Y CB 1.592 39.741 38.460 -0.518 0.000 1.275 51 Y HN 0.598 nan 8.280 nan 0.000 0.460 52 A N 2.441 125.352 122.820 0.151 0.000 2.561 52 A HA 0.375 4.695 4.320 -0.000 0.000 0.234 52 A C -1.046 176.615 177.584 0.129 0.000 1.055 52 A CA 0.461 52.548 52.037 0.084 0.000 0.756 52 A CB -0.685 18.313 19.000 -0.002 0.000 0.986 52 A HN 0.787 nan 8.150 nan 0.000 0.505 53 Y N -1.786 118.490 120.300 -0.041 0.000 2.638 53 Y HA 0.735 5.285 4.550 -0.000 0.000 0.335 53 Y C -0.431 175.363 175.900 -0.176 0.000 1.155 53 Y CA -0.846 57.175 58.100 -0.131 0.000 1.046 53 Y CB 0.848 39.281 38.460 -0.044 0.000 1.303 53 Y HN 1.024 nan 8.280 nan 0.000 0.460 54 A N 0.889 123.625 122.820 -0.141 0.000 2.401 54 A HA 0.863 5.183 4.320 -0.000 0.000 0.310 54 A C -1.223 176.233 177.584 -0.213 0.000 1.075 54 A CA -0.830 51.047 52.037 -0.266 0.000 0.746 54 A CB 1.583 20.441 19.000 -0.238 0.000 1.277 54 A HN 0.782 nan 8.150 nan 0.000 0.425 55 T N 1.643 116.047 114.554 -0.250 0.000 2.881 55 T HA 0.585 4.934 4.350 -0.000 0.000 0.291 55 T C -1.286 173.186 174.700 -0.379 0.000 0.990 55 T CA 0.051 62.076 62.100 -0.125 0.000 0.976 55 T CB 0.290 69.316 68.868 0.263 0.000 0.970 55 T HN 0.333 nan 8.240 nan 0.000 0.438 56 F N 1.721 121.735 119.950 0.106 0.000 2.411 56 F HA 0.632 5.159 4.527 -0.000 0.000 0.352 56 F C 0.978 176.720 175.800 -0.097 0.000 1.123 56 F CA -0.848 57.109 58.000 -0.071 0.000 1.044 56 F CB 1.433 40.333 39.000 -0.166 0.000 1.135 56 F HN 0.671 nan 8.300 nan 0.000 0.461 57 G N 2.451 111.243 108.800 -0.014 0.000 2.389 57 G HA2 0.628 4.588 3.960 -0.000 0.000 0.317 57 G HA3 0.628 4.588 3.960 -0.000 0.000 0.317 57 G C -1.516 173.271 174.900 -0.189 0.000 1.137 57 G CA -0.328 44.791 45.100 0.031 0.000 0.870 57 G HN 0.380 nan 8.290 nan 0.000 0.496 58 F N -0.517 119.519 119.950 0.144 0.000 2.579 58 F HA 0.343 4.870 4.527 -0.000 0.000 0.324 58 F C 1.943 177.823 175.800 0.134 0.000 1.058 58 F CA -0.373 57.696 58.000 0.115 0.000 0.944 58 F CB 2.159 41.208 39.000 0.082 0.000 1.245 58 F HN 0.595 nan 8.300 nan 0.000 0.477 59 T N -2.263 112.473 114.554 0.303 0.000 2.737 59 T HA -0.058 4.292 4.350 -0.000 0.000 0.269 59 T C 0.616 175.443 174.700 0.212 0.000 1.040 59 T CA 1.431 63.676 62.100 0.242 0.000 1.142 59 T CB -0.423 68.576 68.868 0.219 0.000 0.861 59 T HN 0.596 nan 8.240 nan 0.000 0.456 60 S N -0.902 114.921 115.700 0.206 0.000 2.656 60 S HA 0.761 5.230 4.470 -0.000 0.000 0.273 60 S C 0.959 175.631 174.600 0.120 0.000 1.168 60 S CA -0.490 57.798 58.200 0.146 0.000 0.817 60 S CB 1.224 64.488 63.200 0.107 0.000 1.146 60 S HN 0.343 nan 8.310 nan 0.000 0.475 61 A N 0.218 123.086 122.820 0.080 0.000 2.172 61 A HA 0.541 4.861 4.320 -0.000 0.000 0.216 61 A C 1.382 178.970 177.584 0.006 0.000 1.154 61 A CA 0.894 52.956 52.037 0.041 0.000 0.701 61 A CB -1.518 17.504 19.000 0.037 0.000 0.789 61 A HN 1.547 nan 8.150 nan 0.000 0.465 62 A N -1.039 121.794 122.820 0.022 0.000 2.504 62 A HA 0.432 4.752 4.320 -0.000 0.000 0.242 62 A C 1.635 179.200 177.584 -0.033 0.000 1.100 62 A CA 0.434 52.474 52.037 0.006 0.000 0.786 62 A CB -0.096 18.922 19.000 0.030 0.000 1.050 62 A HN 1.160 nan 8.150 nan 0.000 0.512 63 A N -0.246 122.555 122.820 -0.031 0.000 1.975 63 A HA 0.054 4.374 4.320 -0.000 0.000 0.215 63 A C 1.264 178.819 177.584 -0.048 0.000 1.170 63 A CA 1.418 53.420 52.037 -0.057 0.000 0.656 63 A CB -0.293 18.684 19.000 -0.039 0.000 0.821 63 A HN 0.854 nan 8.150 nan 0.000 0.449 64 D N 0.307 120.702 120.400 -0.008 0.000 2.336 64 D HA 0.372 5.012 4.640 -0.000 0.000 0.228 64 D C 0.592 176.926 176.300 0.057 0.000 1.120 64 D CA 0.402 54.413 54.000 0.019 0.000 0.839 64 D CB -0.589 40.228 40.800 0.028 0.000 0.932 64 D HN 0.320 nan 8.370 nan 0.000 0.509 65 A N 0.651 123.504 122.820 0.054 0.000 2.448 65 A HA 0.312 4.632 4.320 -0.000 0.000 0.239 65 A C 0.350 178.096 177.584 0.270 0.000 1.080 65 A CA -0.014 52.114 52.037 0.151 0.000 0.779 65 A CB 0.408 19.498 19.000 0.150 0.000 1.026 65 A HN 0.193 nan 8.150 nan 0.000 0.499 66 K N 0.515 121.101 120.400 0.309 0.000 2.328 66 K HA 0.487 4.807 4.320 -0.000 0.000 0.246 66 K C -1.095 175.535 176.600 0.050 0.000 0.955 66 K CA -0.966 55.458 56.287 0.228 0.000 0.817 66 K CB 2.121 34.683 32.500 0.104 0.000 1.208 66 K HN 0.381 nan 8.250 nan 0.000 0.432 67 V N 3.372 123.138 119.914 -0.247 0.000 2.506 67 V HA -0.106 4.014 4.120 -0.000 0.000 0.296 67 V C 0.582 176.486 176.094 -0.317 0.000 1.004 67 V CA 0.851 62.816 62.300 -0.559 0.000 1.150 67 V CB -0.289 31.207 31.823 -0.545 0.000 0.911 67 V HN 0.920 nan 8.190 nan 0.000 0.476 68 D N 1.983 122.326 120.400 -0.096 0.000 2.469 68 D HA 0.135 4.775 4.640 -0.000 0.000 0.213 68 D C 0.466 177.099 176.300 0.555 0.000 1.135 68 D CA 0.058 54.162 54.000 0.174 0.000 0.834 68 D CB 0.763 41.687 40.800 0.206 0.000 1.009 68 D HN 0.438 nan 8.370 nan 0.000 0.507 69 S N -0.638 115.312 115.700 0.416 0.000 2.614 69 S HA 0.534 5.004 4.470 -0.000 0.000 0.275 69 S C -1.675 173.037 174.600 0.187 0.000 1.161 69 S CA -0.809 57.658 58.200 0.446 0.000 0.969 69 S CB 0.971 64.338 63.200 0.278 0.000 1.059 69 S HN 0.060 nan 8.310 nan 0.000 0.482 70 K N 2.574 123.100 120.400 0.211 0.000 2.463 70 K HA 0.658 4.978 4.320 -0.000 0.000 0.255 70 K C -1.202 175.547 176.600 0.250 0.000 0.942 70 K CA -0.667 55.674 56.287 0.089 0.000 0.814 70 K CB 2.060 34.460 32.500 -0.166 0.000 1.122 70 K HN 0.494 nan 8.250 nan 0.000 0.425 71 S N 2.012 117.811 115.700 0.166 0.000 2.548 71 S HA 0.489 4.959 4.470 -0.000 0.000 0.286 71 S C -1.414 173.172 174.600 -0.023 0.000 1.098 71 S CA -0.895 57.408 58.200 0.170 0.000 0.930 71 S CB 1.872 65.170 63.200 0.164 0.000 1.070 71 S HN 0.621 nan 8.310 nan 0.000 0.480 72 Q N 0.367 120.072 119.800 -0.159 0.000 2.435 72 Q HA 0.660 5.000 4.340 -0.000 0.000 0.282 72 Q C -1.905 173.788 176.000 -0.511 0.000 1.020 72 Q CA -0.775 54.679 55.803 -0.581 0.000 0.820 72 Q CB 1.218 29.293 28.738 -1.104 0.000 1.436 72 Q HN 0.505 nan 8.270 nan 0.000 0.395 73 E N 1.133 120.858 120.200 -0.791 0.000 2.263 73 E HA 0.372 4.722 4.350 -0.000 0.000 0.268 73 E C -0.908 175.483 176.600 -0.348 0.000 0.884 73 E CA -0.933 55.150 56.400 -0.529 0.000 0.766 73 E CB 1.335 30.765 29.700 -0.449 0.000 1.196 73 E HN 0.676 nan 8.360 nan 0.000 0.416 74 K N 1.473 121.774 120.400 -0.165 0.000 3.391 74 K HA -0.187 4.133 4.320 -0.000 0.000 0.307 74 K C 0.534 177.104 176.600 -0.051 0.000 1.304 74 K CA 0.574 56.816 56.287 -0.074 0.000 0.904 74 K CB -1.274 31.147 32.500 -0.133 0.000 1.293 74 K HN 0.637 nan 8.250 nan 0.000 0.470 75 L N -0.454 120.684 121.223 -0.142 0.000 2.357 75 L HA 0.182 4.522 4.340 -0.000 0.000 0.211 75 L C 1.020 177.841 176.870 -0.081 0.000 1.075 75 L CA 0.323 55.082 54.840 -0.134 0.000 0.830 75 L CB 0.197 42.093 42.059 -0.270 0.000 0.996 75 L HN -0.005 nan 8.230 nan 0.000 0.467 76 L N 0.373 121.526 121.223 -0.116 0.000 2.307 76 L HA 0.592 4.932 4.340 -0.000 0.000 0.284 76 L C -0.086 176.638 176.870 -0.244 0.000 1.023 76 L CA -0.507 54.268 54.840 -0.108 0.000 0.810 76 L CB 1.722 43.731 42.059 -0.084 0.000 1.231 76 L HN -0.064 nan 8.230 nan 0.000 0.423 77 A N 4.530 127.149 122.820 -0.334 0.000 2.306 77 A HA 0.798 5.118 4.320 -0.000 0.000 0.314 77 A C -2.426 174.843 177.584 -0.525 0.000 1.164 77 A CA -1.504 50.072 52.037 -0.768 0.000 0.822 77 A CB 0.328 19.049 19.000 -0.464 0.000 1.130 77 A HN 0.437 nan 8.150 nan 0.000 0.496 78 P HA 0.133 nan 4.420 nan 0.000 0.271 78 P C 0.798 177.994 177.300 -0.172 0.000 1.216 78 P CA -0.006 62.949 63.100 -0.242 0.000 0.776 78 P CB 0.966 32.582 31.700 -0.140 0.000 0.881 79 S N 1.576 117.234 115.700 -0.070 0.000 2.446 79 S HA 0.243 4.713 4.470 -0.000 0.000 0.225 79 S C 0.845 175.430 174.600 -0.025 0.000 1.016 79 S CA 0.502 58.674 58.200 -0.046 0.000 0.943 79 S CB -0.216 62.974 63.200 -0.015 0.000 0.786 79 S HN 0.633 nan 8.310 nan 0.000 0.508 80 A N 1.373 124.190 122.820 -0.005 0.000 2.913 80 A HA 0.568 4.888 4.320 -0.000 0.000 0.284 80 A C -3.362 174.247 177.584 0.041 0.000 1.273 80 A CA -1.034 51.012 52.037 0.014 0.000 0.899 80 A CB 0.324 19.335 19.000 0.018 0.000 1.444 80 A HN 0.187 nan 8.150 nan 0.000 0.586 81 P HA 0.205 nan 4.420 nan 0.000 0.265 81 P C 0.864 178.219 177.300 0.091 0.000 1.222 81 P CA 0.704 63.865 63.100 0.102 0.000 0.767 81 P CB 0.776 32.553 31.700 0.128 0.000 0.801 82 T N -0.043 114.567 114.554 0.094 0.000 3.170 82 T HA 0.211 4.561 4.350 -0.000 0.000 0.288 82 T C 0.277 175.030 174.700 0.088 0.000 0.992 82 T CA -0.364 61.784 62.100 0.079 0.000 0.909 82 T CB -0.338 68.567 68.868 0.062 0.000 1.133 82 T HN 0.084 nan 8.240 nan 0.000 0.530 83 L N 4.093 125.382 121.223 0.111 0.000 2.416 83 L HA 0.585 4.925 4.340 -0.000 0.000 0.272 83 L C 0.198 177.129 176.870 0.101 0.000 1.161 83 L CA 0.760 55.669 54.840 0.115 0.000 0.845 83 L CB 0.680 42.820 42.059 0.135 0.000 1.119 83 L HN 0.511 nan 8.230 nan 0.000 0.464 84 T N 1.677 116.291 114.554 0.099 0.000 2.901 84 T HA 0.322 4.672 4.350 -0.000 0.000 0.293 84 T C 0.661 175.423 174.700 0.103 0.000 1.084 84 T CA -0.637 61.512 62.100 0.083 0.000 1.008 84 T CB 0.910 69.818 68.868 0.067 0.000 1.170 84 T HN 0.549 nan 8.240 nan 0.000 0.509 85 L N 1.622 122.889 121.223 0.074 0.000 2.127 85 L HA 0.138 4.478 4.340 -0.000 0.000 0.211 85 L C 2.680 179.634 176.870 0.140 0.000 1.089 85 L CA 2.576 57.468 54.840 0.087 0.000 0.757 85 L CB -1.377 40.703 42.059 0.034 0.000 0.899 85 L HN 0.949 nan 8.230 nan 0.000 0.434 86 A N -0.815 122.061 122.820 0.093 0.000 1.898 86 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 86 A C 2.309 179.937 177.584 0.074 0.000 1.181 86 A CA 1.726 53.806 52.037 0.073 0.000 0.620 86 A CB -0.420 18.608 19.000 0.048 0.000 0.819 86 A HN 0.493 nan 8.150 nan 0.000 0.442 87 K N -1.483 118.969 120.400 0.087 0.000 2.097 87 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 87 K C 1.776 178.426 176.600 0.083 0.000 1.050 87 K CA 1.438 57.769 56.287 0.073 0.000 0.938 87 K CB -0.345 32.203 32.500 0.080 0.000 0.718 87 K HN 0.506 nan 8.250 nan 0.000 0.442 88 F N 2.966 122.911 119.950 -0.008 0.000 2.126 88 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 88 F C 1.670 177.442 175.800 -0.047 0.000 1.096 88 F CA 1.443 59.427 58.000 -0.027 0.000 1.255 88 F CB -0.149 38.836 39.000 -0.026 0.000 0.997 88 F HN 0.019 nan 8.300 nan 0.000 0.479 89 N N 0.435 119.159 118.700 0.041 0.000 2.381 89 N HA -0.139 4.601 4.740 -0.000 0.000 0.182 89 N C 1.514 176.943 175.510 -0.135 0.000 1.025 89 N CA 1.165 54.177 53.050 -0.063 0.000 0.888 89 N CB -0.336 38.179 38.487 0.047 0.000 0.965 89 N HN 0.594 nan 8.380 nan 0.000 0.438 90 Q N -0.076 119.660 119.800 -0.107 0.000 2.398 90 Q HA 0.120 4.460 4.340 -0.000 0.000 0.204 90 Q C 0.116 176.028 176.000 -0.146 0.000 0.932 90 Q CA 0.103 55.847 55.803 -0.098 0.000 0.916 90 Q CB 0.601 29.309 28.738 -0.049 0.000 1.024 90 Q HN 0.030 nan 8.270 nan 0.000 0.504 91 V N 2.664 122.442 119.914 -0.227 0.000 2.585 91 V HA 0.058 4.178 4.120 -0.000 0.000 0.296 91 V C 0.449 176.360 176.094 -0.305 0.000 1.035 91 V CA 0.388 62.528 62.300 -0.267 0.000 1.084 91 V CB 0.841 32.447 31.823 -0.362 0.000 0.953 91 V HN 0.305 nan 8.190 nan 0.000 0.483 92 T N 1.945 116.355 114.554 -0.241 0.000 2.886 92 T HA 0.581 4.931 4.350 -0.000 0.000 0.292 92 T C -0.577 173.976 174.700 -0.244 0.000 1.012 92 T CA -0.788 61.173 62.100 -0.230 0.000 0.982 92 T CB 1.495 70.269 68.868 -0.157 0.000 1.018 92 T HN 0.267 nan 8.240 nan 0.000 0.451 93 V N 3.159 122.912 119.914 -0.268 0.000 2.681 93 V HA 0.340 4.459 4.120 -0.000 0.000 0.306 93 V C 1.865 177.850 176.094 -0.182 0.000 1.077 93 V CA 1.948 64.088 62.300 -0.266 0.000 1.224 93 V CB -0.034 31.651 31.823 -0.230 0.000 0.879 93 V HN 1.590 nan 8.190 nan 0.000 0.494 94 G N 3.768 112.467 108.800 -0.167 0.000 2.213 94 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.236 94 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.236 94 G C 0.191 175.054 174.900 -0.062 0.000 0.991 94 G CA 0.117 45.160 45.100 -0.095 0.000 0.629 94 G HN 0.544 nan 8.290 nan 0.000 0.517 95 M N 2.365 121.917 119.600 -0.080 0.000 2.248 95 M HA 0.383 4.862 4.480 -0.000 0.000 0.337 95 M C 1.581 177.920 176.300 0.064 0.000 1.121 95 M CA 0.801 56.088 55.300 -0.022 0.000 1.155 95 M CB 0.621 33.197 32.600 -0.040 0.000 1.514 95 M HN 0.483 nan 8.290 nan 0.000 0.452 96 T N -0.794 113.812 114.554 0.085 0.000 2.788 96 T HA 0.213 4.563 4.350 -0.000 0.000 0.287 96 T C 1.099 175.922 174.700 0.205 0.000 1.007 96 T CA -0.641 61.538 62.100 0.132 0.000 1.005 96 T CB 1.027 69.930 68.868 0.058 0.000 1.012 96 T HN 0.797 nan 8.240 nan 0.000 0.530 97 R N 0.560 121.125 120.500 0.108 0.000 2.112 97 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 97 R C 2.522 178.828 176.300 0.010 0.000 1.137 97 R CA 1.902 57.946 56.100 -0.094 0.000 0.944 97 R CB -1.177 28.893 30.300 -0.385 0.000 0.857 97 R HN 0.861 nan 8.270 nan 0.000 0.435 98 A N 0.614 123.436 122.820 0.002 0.000 1.908 98 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 98 A C 2.086 179.690 177.584 0.033 0.000 1.181 98 A CA 1.625 53.670 52.037 0.013 0.000 0.627 98 A CB -0.479 18.525 19.000 0.006 0.000 0.818 98 A HN 0.535 nan 8.150 nan 0.000 0.445 99 Q N -0.680 119.146 119.800 0.042 0.000 2.119 99 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 99 Q C 2.113 178.139 176.000 0.043 0.000 0.972 99 Q CA 1.535 57.358 55.803 0.034 0.000 0.847 99 Q CB -0.284 28.469 28.738 0.025 0.000 0.903 99 Q HN 0.497 nan 8.270 nan 0.000 0.433 100 V N 0.851 120.816 119.914 0.086 0.000 2.307 100 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 100 V C 2.131 178.278 176.094 0.089 0.000 1.045 100 V CA 1.490 63.850 62.300 0.100 0.000 1.024 100 V CB -0.453 31.514 31.823 0.240 0.000 0.651 100 V HN 0.374 nan 8.190 nan 0.000 0.449 101 L N 0.074 121.349 121.223 0.086 0.000 2.083 101 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 101 L C 2.680 179.582 176.870 0.053 0.000 1.083 101 L CA 1.567 56.449 54.840 0.069 0.000 0.752 101 L CB -0.742 41.347 42.059 0.049 0.000 0.899 101 L HN 0.385 nan 8.230 nan 0.000 0.433 102 A N -0.729 122.116 122.820 0.041 0.000 2.015 102 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 102 A C 2.308 179.910 177.584 0.030 0.000 1.163 102 A CA 2.100 54.156 52.037 0.031 0.000 0.646 102 A CB -0.620 18.394 19.000 0.022 0.000 0.806 102 A HN 0.387 nan 8.150 nan 0.000 0.448 103 T N -0.468 114.104 114.554 0.030 0.000 2.809 103 T HA -0.047 4.303 4.350 -0.000 0.000 0.260 103 T C 1.841 176.563 174.700 0.037 0.000 1.039 103 T CA 1.781 63.894 62.100 0.021 0.000 1.141 103 T CB -0.419 68.448 68.868 -0.001 0.000 0.869 103 T HN 0.621 nan 8.240 nan 0.000 0.437 104 V N -1.157 118.790 119.914 0.055 0.000 3.608 104 V HA 0.601 4.721 4.120 -0.000 0.000 0.269 104 V C 0.845 176.987 176.094 0.080 0.000 1.245 104 V CA 0.229 62.575 62.300 0.078 0.000 1.138 104 V CB -1.008 30.877 31.823 0.104 0.000 0.841 104 V HN 0.599 nan 8.190 nan 0.000 0.451 105 G N 0.577 109.417 108.800 0.066 0.000 3.225 105 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 105 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 105 G C -0.182 174.757 174.900 0.065 0.000 1.105 105 G CA -0.015 45.122 45.100 0.062 0.000 0.831 105 G HN 0.154 nan 8.290 nan 0.000 0.578 106 Q N 0.607 120.438 119.800 0.052 0.000 2.297 106 Q HA -0.076 4.264 4.340 -0.000 0.000 0.208 106 Q C 2.188 178.221 176.000 0.054 0.000 0.981 106 Q CA 1.955 57.787 55.803 0.049 0.000 0.876 106 Q CB 0.007 28.767 28.738 0.037 0.000 0.921 106 Q HN 1.273 nan 8.270 nan 0.000 0.446 107 G N -0.550 108.284 108.800 0.056 0.000 3.453 107 G HA2 0.064 4.024 3.960 -0.000 0.000 0.263 107 G HA3 0.064 4.024 3.960 -0.000 0.000 0.263 107 G C 0.952 175.897 174.900 0.075 0.000 1.060 107 G CA 0.178 45.309 45.100 0.053 0.000 0.793 107 G HN 0.248 nan 8.290 nan 0.000 0.532 108 S N -0.745 115.018 115.700 0.104 0.000 2.503 108 S HA 0.145 4.614 4.470 -0.000 0.000 0.217 108 S C 0.868 175.596 174.600 0.213 0.000 0.999 108 S CA -0.070 58.223 58.200 0.154 0.000 0.914 108 S CB -0.105 63.179 63.200 0.140 0.000 0.782 108 S HN 0.301 nan 8.310 nan 0.000 0.520 109 c N 1.866 120.568 118.600 0.170 0.000 2.397 109 c HA 0.835 5.405 4.570 -0.000 0.000 0.343 109 c C 0.508 174.712 174.090 0.190 0.000 1.188 109 c CA -0.798 55.645 56.329 0.190 0.000 1.992 109 c CB 1.162 43.772 42.510 0.166 0.000 2.358 109 c HN 0.618 nan 8.230 nan 0.000 0.518 110 T N -1.559 113.134 114.554 0.231 0.000 2.887 110 T HA 0.556 4.906 4.350 -0.000 0.000 0.292 110 T C -0.666 174.168 174.700 0.223 0.000 1.087 110 T CA -0.401 61.813 62.100 0.191 0.000 1.009 110 T CB 1.257 70.222 68.868 0.163 0.000 1.203 110 T HN 0.521 nan 8.240 nan 0.000 0.518 111 T N 2.461 117.146 114.554 0.219 0.000 2.727 111 T HA 0.154 4.504 4.350 -0.000 0.000 0.298 111 T C 0.077 174.968 174.700 0.319 0.000 0.942 111 T CA -0.562 61.707 62.100 0.282 0.000 0.997 111 T CB 0.361 69.405 68.868 0.294 0.000 0.917 111 T HN 0.656 nan 8.240 nan 0.000 0.487 112 W N 4.347 125.734 121.300 0.145 0.000 2.444 112 W HA 0.120 4.780 4.660 -0.000 0.000 0.308 112 W C 0.665 177.241 176.519 0.096 0.000 1.183 112 W CA 0.605 58.000 57.345 0.083 0.000 1.340 112 W CB -0.385 29.132 29.460 0.094 0.000 1.138 112 W HN 0.600 nan 8.180 nan 0.000 0.510 113 S N -0.260 115.634 115.700 0.324 0.000 2.541 113 S HA 0.536 5.006 4.470 -0.000 0.000 0.271 113 S C -1.294 173.446 174.600 0.234 0.000 1.133 113 S CA -0.873 57.445 58.200 0.197 0.000 0.876 113 S CB 2.728 65.919 63.200 -0.015 0.000 1.105 113 S HN 0.163 nan 8.310 nan 0.000 0.470 114 E N 1.308 121.675 120.200 0.277 0.000 2.274 114 E HA 0.440 4.790 4.350 -0.000 0.000 0.269 114 E C -2.209 174.557 176.600 0.276 0.000 0.891 114 E CA -0.638 55.909 56.400 0.245 0.000 0.784 114 E CB 1.658 31.582 29.700 0.373 0.000 1.225 114 E HN 0.783 nan 8.360 nan 0.000 0.412 115 Y N 4.352 124.555 120.300 -0.162 0.000 2.373 115 Y HA 0.417 4.967 4.550 -0.000 0.000 0.336 115 Y C -1.879 173.787 175.900 -0.390 0.000 0.979 115 Y CA -0.849 57.178 58.100 -0.122 0.000 1.080 115 Y CB 1.259 39.710 38.460 -0.014 0.000 1.190 115 Y HN 0.492 nan 8.280 nan 0.000 0.446 116 Y N 8.019 128.093 120.300 -0.377 0.000 2.593 116 Y HA 0.317 4.867 4.550 -0.000 0.000 0.331 116 Y C -1.924 173.594 175.900 -0.635 0.000 0.986 116 Y CA -2.457 55.389 58.100 -0.423 0.000 1.262 116 Y CB 0.932 39.309 38.460 -0.139 0.000 1.098 116 Y HN 0.571 nan 8.280 nan 0.000 0.506 117 P HA -0.105 nan 4.420 nan 0.000 0.228 117 P C 0.735 177.982 177.300 -0.089 0.000 1.151 117 P CA 1.115 63.927 63.100 -0.480 0.000 0.770 117 P CB 0.488 32.032 31.700 -0.261 0.000 0.786 118 A N -2.394 120.408 122.820 -0.029 0.000 2.616 118 A HA 0.198 4.518 4.320 -0.000 0.000 0.294 118 A C -0.108 177.505 177.584 0.048 0.000 1.091 118 A CA -0.592 51.459 52.037 0.025 0.000 0.971 118 A CB -1.043 17.956 19.000 -0.001 0.000 1.222 118 A HN 0.024 nan 8.150 nan 0.000 0.521 119 Y N 1.572 121.864 120.300 -0.012 0.000 2.987 119 Y HA 0.061 4.611 4.550 -0.000 0.000 0.339 119 Y C -1.228 174.658 175.900 -0.023 0.000 1.272 119 Y CA 0.074 58.153 58.100 -0.035 0.000 1.562 119 Y CB 0.793 39.265 38.460 0.020 0.000 1.253 119 Y HN 0.285 nan 8.280 nan 0.000 0.604 120 P HA -0.008 nan 4.420 nan 0.000 0.245 120 P C -0.117 176.799 177.300 -0.640 0.000 1.206 120 P CA 0.399 62.744 63.100 -1.258 0.000 0.781 120 P CB 0.240 31.435 31.700 -0.841 0.000 0.994 121 S N 0.529 116.034 115.700 -0.325 0.000 2.562 121 S HA 0.127 4.597 4.470 -0.000 0.000 0.281 121 S C 1.250 175.769 174.600 -0.134 0.000 1.333 121 S CA 0.061 58.145 58.200 -0.194 0.000 1.052 121 S CB 0.062 63.200 63.200 -0.103 0.000 0.884 121 S HN 0.238 nan 8.310 nan 0.000 0.506 122 T N 2.151 116.646 114.554 -0.098 0.000 3.144 122 T HA 0.417 4.767 4.350 -0.000 0.000 0.249 122 T C 0.536 175.290 174.700 0.091 0.000 1.089 122 T CA 0.064 62.199 62.100 0.058 0.000 0.989 122 T CB -0.268 68.609 68.868 0.016 0.000 0.992 122 T HN 0.768 nan 8.240 nan 0.000 0.540 123 A N 0.705 123.540 122.820 0.026 0.000 2.454 123 A HA 0.579 4.899 4.320 -0.000 0.000 0.260 123 A C 1.641 179.232 177.584 0.012 0.000 1.106 123 A CA 0.111 52.156 52.037 0.015 0.000 0.780 123 A CB -0.901 18.097 19.000 -0.003 0.000 1.044 123 A HN 1.340 nan 8.150 nan 0.000 0.498 124 G N 1.181 109.986 108.800 0.007 0.000 2.179 124 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.260 124 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.260 124 G C 0.575 175.447 174.900 -0.047 0.000 0.977 124 G CA 0.221 45.316 45.100 -0.008 0.000 0.641 124 G HN 2.103 nan 8.290 nan 0.000 0.533 125 V N 2.434 122.311 119.914 -0.062 0.000 2.681 125 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 125 V C 0.992 177.013 176.094 -0.121 0.000 1.077 125 V CA 1.553 63.720 62.300 -0.222 0.000 1.224 125 V CB 0.647 32.319 31.823 -0.250 0.000 0.879 125 V HN 1.189 nan 8.190 nan 0.000 0.494 126 T N 5.996 120.482 114.554 -0.113 0.000 2.823 126 T HA 0.676 5.026 4.350 -0.000 0.000 0.279 126 T C -0.795 173.949 174.700 0.073 0.000 0.998 126 T CA -0.797 61.338 62.100 0.059 0.000 0.994 126 T CB 1.620 70.579 68.868 0.151 0.000 0.960 126 T HN 0.828 nan 8.240 nan 0.000 0.448 127 L N 1.884 123.221 121.223 0.191 0.000 2.410 127 L HA 0.732 5.072 4.340 -0.000 0.000 0.270 127 L C -0.810 176.307 176.870 0.410 0.000 0.983 127 L CA -0.277 54.703 54.840 0.233 0.000 0.822 127 L CB 2.406 44.543 42.059 0.130 0.000 1.285 127 L HN 0.829 nan 8.230 nan 0.000 0.409 128 S N 5.363 121.287 115.700 0.373 0.000 2.478 128 S HA 0.732 5.201 4.470 -0.000 0.000 0.312 128 S C -0.757 174.178 174.600 0.559 0.000 1.094 128 S CA -0.487 58.024 58.200 0.519 0.000 1.081 128 S CB 1.004 64.425 63.200 0.368 0.000 1.007 128 S HN 0.532 nan 8.310 nan 0.000 0.475 129 L N 2.989 124.590 121.223 0.631 0.000 2.317 129 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 129 L C 0.134 177.335 176.870 0.552 0.000 1.024 129 L CA -0.679 54.469 54.840 0.514 0.000 0.810 129 L CB 1.865 44.173 42.059 0.416 0.000 1.240 129 L HN 0.634 nan 8.230 nan 0.000 0.427 130 S N 0.900 116.814 115.700 0.357 0.000 2.442 130 S HA 0.607 5.076 4.470 -0.000 0.000 0.297 130 S C -0.528 173.933 174.600 -0.232 0.000 1.131 130 S CA -0.766 57.456 58.200 0.037 0.000 1.092 130 S CB 1.086 64.156 63.200 -0.216 0.000 0.998 130 S HN 0.544 nan 8.310 nan 0.000 0.478 131 c N 3.185 121.573 118.600 -0.353 0.000 2.561 131 c HA 0.796 5.366 4.570 -0.000 0.000 0.319 131 c C -0.671 173.121 174.090 -0.496 0.000 1.198 131 c CA -0.792 55.382 56.329 -0.258 0.000 1.665 131 c CB 0.180 42.721 42.510 0.050 0.000 2.258 131 c HN 0.900 nan 8.230 nan 0.000 0.493 132 F N 1.325 121.346 119.950 0.119 0.000 2.563 132 F HA 0.460 4.987 4.527 -0.000 0.000 0.316 132 F C 0.341 176.195 175.800 0.090 0.000 1.076 132 F CA -0.694 57.370 58.000 0.107 0.000 0.921 132 F CB 1.173 40.238 39.000 0.108 0.000 1.209 132 F HN 0.618 nan 8.300 nan 0.000 0.462 133 D N 0.012 120.568 120.400 0.259 0.000 2.478 133 D HA 0.180 4.820 4.640 -0.000 0.000 0.269 133 D C 1.169 177.565 176.300 0.161 0.000 1.232 133 D CA -0.547 53.555 54.000 0.170 0.000 1.059 133 D CB 0.149 41.020 40.800 0.119 0.000 1.104 133 D HN 0.252 nan 8.370 nan 0.000 0.566 134 V N -0.162 119.818 119.914 0.109 0.000 2.277 134 V HA -0.265 3.855 4.120 -0.000 0.000 0.255 134 V C 0.766 176.908 176.094 0.080 0.000 1.074 134 V CA 2.506 64.856 62.300 0.083 0.000 1.058 134 V CB -0.582 31.277 31.823 0.060 0.000 0.656 134 V HN 0.616 nan 8.190 nan 0.000 0.449 135 D N -1.064 119.387 120.400 0.084 0.000 2.623 135 D HA 0.248 4.888 4.640 -0.000 0.000 0.252 135 D C 1.566 177.921 176.300 0.093 0.000 1.294 135 D CA 0.740 54.782 54.000 0.069 0.000 0.824 135 D CB 0.556 41.382 40.800 0.043 0.000 1.070 135 D HN 0.387 nan 8.370 nan 0.000 0.487 136 G N -0.239 108.662 108.800 0.169 0.000 2.534 136 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 136 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 136 G C 1.210 176.260 174.900 0.250 0.000 1.128 136 G CA 0.290 45.547 45.100 0.262 0.000 0.784 136 G HN 0.264 nan 8.290 nan 0.000 0.542 137 Y N 1.122 121.350 120.300 -0.121 0.000 2.448 137 Y HA 0.316 4.866 4.550 -0.000 0.000 0.289 137 Y C 1.965 177.731 175.900 -0.224 0.000 1.114 137 Y CA 0.021 57.862 58.100 -0.432 0.000 1.235 137 Y CB -0.086 37.959 38.460 -0.691 0.000 1.045 137 Y HN 0.171 nan 8.280 nan 0.000 0.554 145 G N 1.322 110.190 108.800 0.113 0.000 2.356 145 G HA2 0.532 4.492 3.960 -0.000 0.000 0.322 145 G HA3 0.532 4.492 3.960 -0.000 0.000 0.322 145 G C -0.491 174.496 174.900 0.145 0.000 1.125 145 G CA 0.054 45.223 45.100 0.115 0.000 0.885 145 G HN 0.424 nan 8.290 nan 0.000 0.467 146 S N -0.032 115.751 115.700 0.137 0.000 2.607 146 S HA 0.878 5.348 4.470 -0.000 0.000 0.273 146 S C -0.606 174.088 174.600 0.156 0.000 1.148 146 S CA -0.381 57.851 58.200 0.054 0.000 0.833 146 S CB 1.914 65.064 63.200 -0.084 0.000 1.130 146 S HN 1.813 nan 8.310 nan 0.000 0.470 147 A N 0.839 123.718 122.820 0.099 0.000 2.454 147 A HA 0.753 5.073 4.320 -0.000 0.000 0.302 147 A C -1.126 176.735 177.584 0.463 0.000 1.079 147 A CA -0.659 51.526 52.037 0.247 0.000 0.731 147 A CB 1.193 20.328 19.000 0.224 0.000 1.299 147 A HN 1.031 nan 8.150 nan 0.000 0.413 148 H N 2.118 121.515 119.070 0.545 0.000 2.511 148 H HA 0.647 5.203 4.556 -0.000 0.000 0.328 148 H C -1.666 174.006 175.328 0.572 0.000 1.044 148 H CA -0.611 55.844 56.048 0.677 0.000 1.212 148 H CB 0.672 31.005 29.762 0.952 0.000 1.428 148 H HN 0.526 nan 8.280 nan 0.000 0.483 149 L N 6.540 127.996 121.223 0.387 0.000 2.349 149 L HA 0.320 4.660 4.340 -0.000 0.000 0.278 149 L C -1.249 175.670 176.870 0.083 0.000 0.996 149 L CA -0.920 53.935 54.840 0.025 0.000 0.825 149 L CB 1.170 43.285 42.059 0.093 0.000 1.243 149 L HN 0.624 nan 8.230 nan 0.000 0.412 150 W N 2.973 124.027 121.300 -0.410 0.000 2.819 150 W HA 0.829 5.489 4.660 -0.000 0.000 0.337 150 W C -1.838 174.469 176.519 -0.354 0.000 1.077 150 W CA -0.949 56.268 57.345 -0.212 0.000 1.226 150 W CB 0.675 30.001 29.460 -0.223 0.000 1.419 150 W HN 0.038 nan 8.180 nan 0.000 0.502 151 F N 1.356 121.401 119.950 0.159 0.000 2.577 151 F HA 0.751 5.278 4.527 -0.000 0.000 0.318 151 F C 0.018 175.874 175.800 0.092 0.000 1.065 151 F CA -1.328 56.709 58.000 0.060 0.000 0.929 151 F CB 2.579 41.599 39.000 0.034 0.000 1.237 151 F HN 0.259 nan 8.300 nan 0.000 0.468 152 T N 1.100 115.798 114.554 0.240 0.000 2.879 152 T HA 0.283 4.633 4.350 -0.000 0.000 0.290 152 T C -1.008 173.762 174.700 0.118 0.000 0.993 152 T CA -0.751 61.440 62.100 0.153 0.000 0.975 152 T CB 1.194 70.131 68.868 0.116 0.000 0.981 152 T HN 0.626 nan 8.240 nan 0.000 0.439 153 D N 2.230 122.676 120.400 0.078 0.000 2.708 153 D HA -0.206 4.434 4.640 -0.000 0.000 0.236 153 D C 1.282 177.625 176.300 0.071 0.000 1.146 153 D CA 1.867 55.900 54.000 0.056 0.000 0.662 153 D CB -1.143 39.682 40.800 0.043 0.000 1.059 153 D HN 1.285 nan 8.370 nan 0.000 0.428 154 G N -2.027 106.828 108.800 0.091 0.000 2.184 154 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 154 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 154 G C 0.345 175.380 174.900 0.224 0.000 0.975 154 G CA 0.396 45.539 45.100 0.073 0.000 0.642 154 G HN 0.588 nan 8.290 nan 0.000 0.536 155 V N 1.233 121.303 119.914 0.260 0.000 2.417 155 V HA 0.621 4.741 4.120 -0.000 0.000 0.291 155 V C 0.588 176.747 176.094 0.109 0.000 1.024 155 V CA -0.880 61.538 62.300 0.198 0.000 0.861 155 V CB 1.716 33.581 31.823 0.071 0.000 0.985 155 V HN 0.451 nan 8.190 nan 0.000 0.436 156 L N 5.034 126.183 121.223 -0.123 0.000 2.534 156 L HA 0.153 4.493 4.340 -0.000 0.000 0.271 156 L C 1.240 177.821 176.870 -0.482 0.000 1.178 156 L CA 0.959 55.382 54.840 -0.694 0.000 0.907 156 L CB 0.600 42.208 42.059 -0.753 0.000 1.164 156 L HN 0.667 nan 8.230 nan 0.000 0.482 157 Q N 4.175 123.638 119.800 -0.561 0.000 2.396 157 Q HA 0.409 4.749 4.340 -0.000 0.000 0.209 157 Q C 0.551 176.185 176.000 -0.610 0.000 0.906 157 Q CA 0.668 56.239 55.803 -0.387 0.000 0.927 157 Q CB 1.045 29.727 28.738 -0.093 0.000 1.069 157 Q HN 0.877 nan 8.270 nan 0.000 0.523 158 G N 0.759 108.815 108.800 -1.241 0.000 2.356 158 G HA2 0.461 4.421 3.960 -0.000 0.000 0.294 158 G HA3 0.461 4.421 3.960 -0.000 0.000 0.294 158 G C -1.759 171.946 174.900 -1.992 0.000 1.423 158 G CA -0.724 43.501 45.100 -1.458 0.000 0.806 158 G HN 0.036 nan 8.290 nan 0.000 0.527 159 K N -1.058 118.533 120.400 -1.348 0.000 2.575 159 K HA 0.841 5.161 4.320 -0.000 0.000 0.279 159 K C -1.151 175.437 176.600 -0.020 0.000 0.969 159 K CA -1.175 54.708 56.287 -0.674 0.000 0.868 159 K CB 2.774 34.953 32.500 -0.535 0.000 1.457 159 K HN 0.797 nan 8.250 nan 0.000 0.426 160 R N 1.142 121.825 120.500 0.305 0.000 2.594 160 R HA 0.169 4.509 4.340 -0.000 0.000 0.265 160 R C -1.879 174.240 176.300 -0.301 0.000 1.070 160 R CA -0.397 55.756 56.100 0.087 0.000 0.909 160 R CB 2.169 32.504 30.300 0.058 0.000 1.243 160 R HN 0.918 nan 8.270 nan 0.000 0.455 161 Q N 2.376 121.694 119.800 -0.803 0.000 2.451 161 Q HA 0.559 4.899 4.340 -0.000 0.000 0.281 161 Q C -1.619 173.838 176.000 -0.906 0.000 1.099 161 Q CA -0.690 54.581 55.803 -0.887 0.000 0.806 161 Q CB 1.829 29.794 28.738 -1.289 0.000 1.419 161 Q HN 0.473 nan 8.270 nan 0.000 0.427 162 W N 1.701 122.913 121.300 -0.147 0.000 2.647 162 W HA 0.300 4.959 4.660 -0.000 0.000 0.328 162 W C -0.741 175.726 176.519 -0.086 0.000 1.018 162 W CA -0.496 56.800 57.345 -0.082 0.000 1.245 162 W CB 1.559 30.999 29.460 -0.033 0.000 1.356 162 W HN 0.930 nan 8.180 nan 0.000 0.443 163 D N 1.354 121.803 120.400 0.081 0.000 2.945 163 D HA -0.199 4.441 4.640 -0.000 0.000 0.225 163 D C 0.003 176.316 176.300 0.021 0.000 1.158 163 D CA 0.936 54.969 54.000 0.056 0.000 0.805 163 D CB -1.519 39.338 40.800 0.095 0.000 1.098 163 D HN 0.292 nan 8.370 nan 0.000 0.426 164 L N 0.234 121.433 121.223 -0.040 0.000 2.439 164 L HA 0.363 4.703 4.340 -0.000 0.000 0.269 164 L C 1.316 178.176 176.870 -0.017 0.000 1.179 164 L CA -0.315 54.502 54.840 -0.040 0.000 0.828 164 L CB 1.103 43.089 42.059 -0.122 0.000 1.106 164 L HN -0.025 nan 8.230 nan 0.000 0.467 165 V N 0.000 119.920 119.914 0.010 0.000 2.409 165 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 165 V CA 0.000 62.310 62.300 0.016 0.000 1.235 165 V CB 0.000 31.836 31.823 0.022 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556