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 1awh_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.130 176.117 0.021 0.000 1.063 16 I CA 0.000 61.310 61.300 0.017 0.000 1.566 16 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 17 V N 5.711 125.643 119.914 0.029 0.000 2.655 17 V HA 0.185 4.303 4.120 -0.002 0.000 0.300 17 V C 1.095 177.215 176.094 0.043 0.000 1.044 17 V CA -0.042 62.277 62.300 0.031 0.000 1.095 17 V CB 0.241 32.084 31.823 0.033 0.000 0.952 17 V HN 0.819 nan 8.190 nan 0.000 0.485 18 E N 1.364 121.587 120.200 0.038 0.000 2.271 18 E HA -0.178 4.171 4.350 -0.002 0.000 0.223 18 E C 0.348 176.975 176.600 0.045 0.000 1.223 18 E CA 0.985 57.412 56.400 0.044 0.000 0.704 18 E CB -1.378 28.359 29.700 0.062 0.000 1.194 18 E HN 1.052 nan 8.360 nan 0.000 0.375 19 G N -0.662 108.155 108.800 0.028 0.000 3.140 19 G HA2 0.694 4.653 3.960 -0.002 0.000 0.271 19 G HA3 0.694 4.653 3.960 -0.002 0.000 0.271 19 G C -0.433 174.474 174.900 0.012 0.000 1.370 19 G CA -0.195 44.918 45.100 0.021 0.000 1.014 19 G HN 0.088 nan 8.290 nan 0.000 0.541 20 S N -0.708 114.994 115.700 0.004 0.000 2.704 20 S HA 0.514 4.983 4.470 -0.002 0.000 0.305 20 S C -1.117 173.477 174.600 -0.011 0.000 1.107 20 S CA -0.642 57.560 58.200 0.004 0.000 0.993 20 S CB 1.603 64.809 63.200 0.009 0.000 1.110 20 S HN 0.530 nan 8.310 nan 0.000 0.534 21 D N 1.510 121.912 120.400 0.003 0.000 2.389 21 D HA 0.475 5.114 4.640 -0.002 0.000 0.247 21 D C 0.161 176.478 176.300 0.028 0.000 1.128 21 D CA 0.198 54.201 54.000 0.006 0.000 0.884 21 D CB 0.469 41.299 40.800 0.049 0.000 1.194 21 D HN 0.658 nan 8.370 nan 0.000 0.441 22 A N 2.394 125.227 122.820 0.022 0.000 2.386 22 A HA 0.222 4.541 4.320 -0.002 0.000 0.248 22 A C 0.136 177.815 177.584 0.158 0.000 1.082 22 A CA -0.423 51.644 52.037 0.049 0.000 0.789 22 A CB 0.264 19.262 19.000 -0.005 0.000 1.025 22 A HN 0.585 nan 8.150 nan 0.000 0.490 23 E N 1.016 121.243 120.200 0.045 0.000 2.289 23 E HA 0.289 4.638 4.350 -0.002 0.000 0.278 23 E C -0.560 175.995 176.600 -0.076 0.000 1.032 23 E CA -0.191 56.205 56.400 -0.007 0.000 0.854 23 E CB 0.918 30.602 29.700 -0.027 0.000 1.046 23 E HN 0.540 nan 8.360 nan 0.000 0.409 24 I N 3.012 123.449 120.570 -0.223 0.000 2.906 24 I HA -0.191 3.977 4.170 -0.002 0.000 0.301 24 I C 1.495 177.557 176.117 -0.092 0.000 1.221 24 I CA 1.326 62.504 61.300 -0.203 0.000 1.435 24 I CB -0.138 37.718 38.000 -0.239 0.000 1.345 24 I HN 0.996 nan 8.210 nan 0.000 0.558 25 G N 4.739 113.502 108.800 -0.061 0.000 2.284 25 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.230 25 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.230 25 G C 0.819 175.591 174.900 -0.213 0.000 1.021 25 G CA 0.480 45.487 45.100 -0.154 0.000 0.619 25 G HN 0.587 nan 8.290 nan 0.000 0.510 26 M N 1.082 120.575 119.600 -0.179 0.000 2.151 26 M HA 0.033 4.512 4.480 -0.002 0.000 0.256 26 M C 1.503 177.546 176.300 -0.428 0.000 1.072 26 M CA 2.765 57.928 55.300 -0.229 0.000 1.090 26 M CB -0.099 32.405 32.600 -0.161 0.000 1.294 26 M HN 0.412 nan 8.290 nan 0.000 0.415 27 S N -0.170 115.247 115.700 -0.472 0.000 2.060 27 S HA 0.368 4.837 4.470 -0.002 0.000 0.156 27 S C -2.095 171.913 174.600 -0.986 0.000 1.690 27 S CA -1.324 56.402 58.200 -0.790 0.000 1.238 27 S CB 0.526 63.474 63.200 -0.420 0.000 1.150 27 S HN 0.275 nan 8.310 nan 0.000 0.437 28 P HA 0.105 nan 4.420 nan 0.000 0.245 28 P C 0.433 177.414 177.300 -0.531 0.000 1.212 28 P CA 0.065 62.746 63.100 -0.699 0.000 0.774 28 P CB -0.276 31.131 31.700 -0.487 0.000 0.999 29 W N -0.922 120.358 121.300 -0.033 0.000 3.290 29 W HA 0.382 5.041 4.660 -0.002 0.000 0.287 29 W C 0.569 177.111 176.519 0.038 0.000 1.288 29 W CA -0.570 56.767 57.345 -0.013 0.000 1.725 29 W CB -1.341 28.088 29.460 -0.052 0.000 1.103 29 W HN -0.131 nan 8.180 nan 0.000 0.670 30 Q N 2.303 122.118 119.800 0.025 0.000 2.307 30 Q HA 0.329 4.668 4.340 -0.002 0.000 0.261 30 Q C -0.996 175.126 176.000 0.203 0.000 1.051 30 Q CA 0.034 55.908 55.803 0.118 0.000 0.911 30 Q CB 0.761 29.471 28.738 -0.046 0.000 1.227 30 Q HN 0.104 nan 8.270 nan 0.000 0.418 31 V N 6.484 126.549 119.914 0.251 0.000 2.378 31 V HA 0.296 4.415 4.120 -0.002 0.000 0.288 31 V C 0.083 176.371 176.094 0.324 0.000 1.016 31 V CA -0.778 61.681 62.300 0.265 0.000 0.840 31 V CB 1.304 33.253 31.823 0.211 0.000 0.994 31 V HN 0.945 nan 8.190 nan 0.000 0.431 32 M N 5.675 125.495 119.600 0.367 0.000 2.252 32 M HA 0.269 4.748 4.480 -0.002 0.000 0.348 32 M C -0.861 175.603 176.300 0.274 0.000 1.334 32 M CA 0.464 55.951 55.300 0.312 0.000 1.071 32 M CB 0.276 32.937 32.600 0.101 0.000 1.763 32 M HN 0.538 nan 8.290 nan 0.000 0.452 33 L N 5.565 126.925 121.223 0.229 0.000 2.309 33 L HA 0.547 4.886 4.340 -0.002 0.000 0.282 33 L C -1.368 175.604 176.870 0.171 0.000 1.036 33 L CA -0.468 54.488 54.840 0.193 0.000 0.806 33 L CB 1.133 43.252 42.059 0.099 0.000 1.220 33 L HN 0.715 nan 8.230 nan 0.000 0.429 34 F N 2.766 122.722 119.950 0.010 0.000 2.577 34 F HA 0.521 5.047 4.527 -0.002 0.000 0.318 34 F C 0.129 175.930 175.800 0.002 0.000 1.065 34 F CA -0.650 57.348 58.000 -0.004 0.000 0.929 34 F CB 1.895 40.885 39.000 -0.016 0.000 1.237 34 F HN 0.323 nan 8.300 nan 0.000 0.468 35 R N 2.191 122.750 120.500 0.098 0.000 2.474 35 R HA 0.357 4.695 4.340 -0.002 0.000 0.295 35 R C 0.353 176.760 176.300 0.177 0.000 0.980 35 R CA -0.485 55.676 56.100 0.102 0.000 0.934 35 R CB 1.239 31.544 30.300 0.009 0.000 1.101 35 R HN 0.708 nan 8.270 nan 0.000 0.469 36 K N 2.279 122.750 120.400 0.118 0.000 2.459 36 K HA 0.106 4.424 4.320 -0.002 0.000 0.193 36 K C -1.722 174.923 176.600 0.076 0.000 1.030 36 K CA -0.341 56.007 56.287 0.103 0.000 1.026 36 K CB -0.480 32.054 32.500 0.056 0.000 0.809 36 K HN 0.446 nan 8.250 nan 0.000 0.504 37 P HA -0.147 nan 4.420 nan 0.000 0.272 37 P C -0.683 176.644 177.300 0.046 0.000 1.239 37 P CA 0.322 63.438 63.100 0.026 0.000 0.807 37 P CB 0.280 31.989 31.700 0.014 0.000 0.951 38 Q N 0.441 120.283 119.800 0.069 0.000 2.303 38 Q HA 0.372 4.711 4.340 -0.002 0.000 0.257 38 Q C -0.630 175.396 176.000 0.044 0.000 0.941 38 Q CA -0.525 55.353 55.803 0.125 0.000 0.931 38 Q CB 1.120 30.009 28.738 0.250 0.000 1.215 38 Q HN 0.522 nan 8.270 nan 0.000 0.437 39 E N 2.524 122.676 120.200 -0.081 0.000 2.308 39 E HA 0.347 4.695 4.350 -0.002 0.000 0.275 39 E C -1.045 175.191 176.600 -0.607 0.000 0.890 39 E CA -0.968 55.279 56.400 -0.255 0.000 0.754 39 E CB 1.616 31.236 29.700 -0.132 0.000 1.207 39 E HN 0.562 nan 8.360 nan 0.000 0.426 40 L N 4.625 125.386 121.223 -0.770 0.000 2.562 40 L HA 0.024 4.362 4.340 -0.002 0.000 0.271 40 L C 0.457 177.105 176.870 -0.371 0.000 1.167 40 L CA 0.142 54.494 54.840 -0.813 0.000 0.917 40 L CB 0.328 42.105 42.059 -0.471 0.000 1.187 40 L HN 0.821 nan 8.230 nan 0.000 0.482 41 L N 4.685 125.741 121.223 -0.278 0.000 2.127 41 L HA 0.053 4.391 4.340 -0.002 0.000 0.203 41 L C 0.580 177.427 176.870 -0.038 0.000 1.080 41 L CA 0.542 55.317 54.840 -0.109 0.000 0.768 41 L CB 0.088 42.111 42.059 -0.060 0.000 0.924 41 L HN 0.629 nan 8.230 nan 0.000 0.444 42 c N -2.337 116.258 118.600 -0.009 0.000 3.249 42 c HA 0.590 5.158 4.570 -0.002 0.000 0.350 42 c C 0.364 174.523 174.090 0.115 0.000 1.431 42 c CA -1.013 55.342 56.329 0.044 0.000 1.209 42 c CB 0.928 43.445 42.510 0.010 0.000 1.546 42 c HN 0.416 nan 8.230 nan 0.000 0.450 43 G N -0.082 108.804 108.800 0.144 0.000 2.531 43 G HA2 0.897 4.855 3.960 -0.002 0.000 0.313 43 G HA3 0.897 4.855 3.960 -0.002 0.000 0.313 43 G C -0.777 174.218 174.900 0.158 0.000 1.238 43 G CA 0.344 45.566 45.100 0.203 0.000 0.994 43 G HN 1.609 nan 8.290 nan 0.000 0.493 44 A N -1.104 121.829 122.820 0.188 0.000 2.581 44 A HA 0.827 5.146 4.320 -0.002 0.000 0.290 44 A C -0.424 177.277 177.584 0.196 0.000 1.119 44 A CA 0.165 52.304 52.037 0.170 0.000 0.670 44 A CB 1.189 20.288 19.000 0.165 0.000 1.280 44 A HN 1.997 nan 8.150 nan 0.000 0.425 45 S N -0.179 115.637 115.700 0.194 0.000 2.542 45 S HA 0.683 5.151 4.470 -0.002 0.000 0.293 45 S C -0.863 173.873 174.600 0.227 0.000 1.089 45 S CA -0.561 57.775 58.200 0.227 0.000 0.961 45 S CB 1.368 64.693 63.200 0.208 0.000 1.062 45 S HN 1.196 nan 8.310 nan 0.000 0.483 46 L N 4.890 126.271 121.223 0.263 0.000 2.295 46 L HA 0.406 4.745 4.340 -0.002 0.000 0.288 46 L C 1.033 178.026 176.870 0.205 0.000 1.079 46 L CA -0.483 54.502 54.840 0.241 0.000 0.830 46 L CB 0.259 42.464 42.059 0.243 0.000 1.200 46 L HN 0.925 nan 8.230 nan 0.000 0.438 47 I N 0.808 121.492 120.570 0.191 0.000 2.927 47 I HA 0.156 4.325 4.170 -0.002 0.000 0.268 47 I C 0.916 177.114 176.117 0.136 0.000 1.153 47 I CA 0.091 61.463 61.300 0.121 0.000 1.459 47 I CB 0.418 38.463 38.000 0.074 0.000 1.149 47 I HN 0.533 nan 8.210 nan 0.000 0.443 48 S N 1.402 117.254 115.700 0.253 0.000 2.638 48 S HA 0.235 4.704 4.470 -0.002 0.000 0.302 48 S C 0.477 175.322 174.600 0.408 0.000 1.096 48 S CA -0.013 58.380 58.200 0.320 0.000 0.953 48 S CB 1.572 64.999 63.200 0.377 0.000 1.107 48 S HN 0.443 nan 8.310 nan 0.000 0.503 49 D N 1.410 122.115 120.400 0.508 0.000 2.357 49 D HA -0.157 4.482 4.640 -0.002 0.000 0.216 49 D C 1.301 177.664 176.300 0.104 0.000 0.973 49 D CA 1.213 55.381 54.000 0.279 0.000 0.912 49 D CB -0.149 40.562 40.800 -0.149 0.000 0.900 49 D HN 0.576 nan 8.370 nan 0.000 0.501 50 R N -2.052 118.520 120.500 0.119 0.000 2.373 50 R HA 0.218 4.556 4.340 -0.002 0.000 0.221 50 R C -0.352 175.806 176.300 -0.235 0.000 0.893 50 R CA -0.260 55.770 56.100 -0.117 0.000 1.049 50 R CB 0.442 30.562 30.300 -0.300 0.000 1.119 50 R HN 0.110 nan 8.270 nan 0.000 0.535 51 W N 0.331 121.676 121.300 0.074 0.000 2.573 51 W HA 0.493 5.153 4.660 -0.001 0.000 0.326 51 W C -0.547 176.025 176.519 0.087 0.000 1.049 51 W CA -0.626 56.756 57.345 0.063 0.000 1.220 51 W CB 1.358 30.830 29.460 0.021 0.000 1.373 51 W HN -0.365 nan 8.180 nan 0.000 0.507 52 V N 4.274 124.397 119.914 0.348 0.000 2.815 52 V HA 0.624 4.743 4.120 -0.002 0.000 0.314 52 V C -0.832 175.422 176.094 0.267 0.000 1.064 52 V CA -1.307 61.149 62.300 0.260 0.000 0.952 52 V CB 1.809 33.749 31.823 0.193 0.000 1.020 52 V HN 0.460 nan 8.190 nan 0.000 0.439 53 L N 2.747 124.101 121.223 0.218 0.000 2.431 53 L HA 0.916 5.255 4.340 -0.002 0.000 0.266 53 L C -0.560 176.412 176.870 0.170 0.000 0.978 53 L CA 0.458 55.420 54.840 0.204 0.000 0.822 53 L CB 2.324 44.488 42.059 0.176 0.000 1.310 53 L HN 0.788 nan 8.230 nan 0.000 0.409 54 T N 2.548 117.194 114.554 0.154 0.000 2.681 54 T HA 0.780 5.128 4.350 -0.002 0.000 0.296 54 T C -1.268 173.452 174.700 0.032 0.000 1.157 54 T CA -0.000 62.155 62.100 0.092 0.000 1.025 54 T CB 1.474 70.389 68.868 0.079 0.000 1.441 54 T HN 0.903 nan 8.240 nan 0.000 0.504 55 A N 0.811 123.593 122.820 -0.064 0.000 2.331 55 A HA 0.689 5.008 4.320 -0.002 0.000 0.283 55 A C 1.545 178.978 177.584 -0.252 0.000 1.142 55 A CA 0.290 52.230 52.037 -0.162 0.000 0.812 55 A CB 0.149 18.988 19.000 -0.267 0.000 1.074 55 A HN 1.201 nan 8.150 nan 0.000 0.497 56 A N 1.579 124.215 122.820 -0.306 0.000 1.948 56 A HA -0.216 4.103 4.320 -0.002 0.000 0.220 56 A C 1.782 179.188 177.584 -0.297 0.000 1.177 56 A CA 1.916 53.714 52.037 -0.400 0.000 0.636 56 A CB -1.093 17.364 19.000 -0.905 0.000 0.815 56 A HN 1.126 nan 8.150 nan 0.000 0.449 57 H N -1.661 117.263 119.070 -0.243 0.000 2.567 57 H HA -0.053 4.502 4.556 -0.002 0.000 0.276 57 H C 1.604 176.936 175.328 0.006 0.000 1.016 57 H CA 1.151 57.191 56.048 -0.013 0.000 1.186 57 H CB -0.675 29.154 29.762 0.111 0.000 1.351 57 H HN 0.470 nan 8.280 nan 0.000 0.605 58 c N 1.025 119.475 118.600 -0.250 0.000 2.464 58 c HA 0.169 4.737 4.570 -0.002 0.000 0.278 58 c C 1.550 175.632 174.090 -0.014 0.000 1.375 58 c CA -0.318 55.953 56.329 -0.097 0.000 1.761 58 c CB -0.709 41.732 42.510 -0.115 0.000 1.944 58 c HN 0.342 nan 8.230 nan 0.000 0.509 59 L N 0.945 122.160 121.223 -0.013 0.000 2.454 59 L HA 0.430 4.768 4.340 -0.002 0.000 0.256 59 L C 0.802 177.685 176.870 0.023 0.000 1.136 59 L CA 0.083 54.932 54.840 0.014 0.000 0.804 59 L CB 0.463 42.537 42.059 0.024 0.000 1.181 59 L HN 0.202 nan 8.230 nan 0.000 0.469 60 T N -3.775 110.783 114.554 0.007 0.000 2.938 60 T HA 0.309 4.658 4.350 -0.002 0.000 0.285 60 T C 0.770 175.474 174.700 0.007 0.000 1.028 60 T CA -0.697 61.406 62.100 0.004 0.000 1.005 60 T CB 1.446 70.311 68.868 -0.004 0.000 1.157 60 T HN 0.529 nan 8.240 nan 0.000 0.550 61 E N 1.094 121.293 120.200 -0.001 0.000 2.276 61 E HA -0.254 4.095 4.350 -0.002 0.000 0.226 61 E C 0.589 177.192 176.600 0.005 0.000 1.090 61 E CA 2.493 58.893 56.400 -0.001 0.000 0.930 61 E CB -0.616 29.075 29.700 -0.015 0.000 0.791 61 E HN 0.803 nan 8.360 nan 0.000 0.467 62 N N -0.220 118.482 118.700 0.003 0.000 2.610 62 N HA 0.186 4.925 4.740 -0.002 0.000 0.309 62 N C -0.746 174.771 175.510 0.011 0.000 1.536 62 N CA -0.052 53.002 53.050 0.007 0.000 0.954 62 N CB 0.924 39.412 38.487 0.001 0.000 1.310 62 N HN 0.050 nan 8.380 nan 0.000 0.502 63 D N -0.078 120.333 120.400 0.018 0.000 2.479 63 D HA 0.195 4.833 4.640 -0.002 0.000 0.216 63 D C -0.361 175.964 176.300 0.042 0.000 1.110 63 D CA 0.310 54.324 54.000 0.024 0.000 0.841 63 D CB 0.930 41.741 40.800 0.019 0.000 1.040 63 D HN 0.163 nan 8.370 nan 0.000 0.505 64 L N 1.546 122.796 121.223 0.046 0.000 2.362 64 L HA 0.547 4.885 4.340 -0.002 0.000 0.275 64 L C -0.738 176.174 176.870 0.069 0.000 0.998 64 L CA -1.143 53.739 54.840 0.071 0.000 0.820 64 L CB 1.641 43.738 42.059 0.065 0.000 1.270 64 L HN -0.096 nan 8.230 nan 0.000 0.415 65 L N 1.630 122.914 121.223 0.103 0.000 2.391 65 L HA 0.919 5.258 4.340 -0.002 0.000 0.266 65 L C -0.647 176.284 176.870 0.102 0.000 1.035 65 L CA -0.968 53.910 54.840 0.064 0.000 0.877 65 L CB 1.457 43.521 42.059 0.008 0.000 1.504 65 L HN 0.227 nan 8.230 nan 0.000 0.503 66 V N 0.113 120.055 119.914 0.048 0.000 2.569 66 V HA 0.504 4.623 4.120 -0.002 0.000 0.301 66 V C -0.647 175.442 176.094 -0.008 0.000 1.044 66 V CA -0.427 61.913 62.300 0.067 0.000 0.874 66 V CB 1.857 33.724 31.823 0.074 0.000 1.002 66 V HN 0.691 nan 8.190 nan 0.000 0.424 67 R N 5.434 125.917 120.500 -0.029 0.000 2.391 67 R HA 0.529 4.868 4.340 -0.002 0.000 0.310 67 R C -0.520 175.774 176.300 -0.011 0.000 1.174 67 R CA -0.296 55.745 56.100 -0.098 0.000 1.118 67 R CB 0.667 30.816 30.300 -0.252 0.000 1.134 67 R HN 0.577 nan 8.270 nan 0.000 0.524 68 I N 0.971 121.550 120.570 0.016 0.000 2.696 68 I HA 0.118 4.287 4.170 -0.002 0.000 0.284 68 I C 1.492 177.630 176.117 0.035 0.000 1.129 68 I CA 0.797 62.134 61.300 0.062 0.000 1.410 68 I CB 1.025 39.074 38.000 0.083 0.000 1.399 68 I HN 0.861 nan 8.210 nan 0.000 0.579 69 G N 3.678 112.522 108.800 0.074 0.000 2.234 69 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.235 69 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.235 69 G C 0.187 175.101 174.900 0.024 0.000 0.997 69 G CA -0.123 45.003 45.100 0.043 0.000 0.623 69 G HN 0.651 nan 8.290 nan 0.000 0.514 70 K N -0.136 120.301 120.400 0.062 0.000 2.118 70 K HA 0.668 4.986 4.320 -0.002 0.000 0.264 70 K C 0.687 177.480 176.600 0.322 0.000 1.000 70 K CA -0.119 56.213 56.287 0.076 0.000 0.929 70 K CB 1.701 34.158 32.500 -0.071 0.000 1.021 70 K HN 0.237 nan 8.250 nan 0.000 0.463 71 H N 0.651 119.807 119.070 0.143 0.000 2.406 71 H HA 0.165 4.719 4.556 -0.002 0.000 0.304 71 H C -0.039 175.508 175.328 0.365 0.000 1.042 71 H CA 0.704 56.899 56.048 0.244 0.000 1.360 71 H CB 0.494 30.312 29.762 0.093 0.000 1.448 71 H HN 0.559 nan 8.280 nan 0.000 0.553 72 S N 0.489 116.301 115.700 0.188 0.000 2.584 72 S HA 0.172 4.641 4.470 -0.002 0.000 0.273 72 S C 1.232 175.784 174.600 -0.079 0.000 1.311 72 S CA -0.498 57.743 58.200 0.068 0.000 1.034 72 S CB 1.448 64.668 63.200 0.035 0.000 0.939 72 S HN 0.425 nan 8.310 nan 0.000 0.513 73 R N 0.770 121.222 120.500 -0.080 0.000 2.073 73 R HA -0.088 4.251 4.340 -0.002 0.000 0.229 73 R C 1.908 178.060 176.300 -0.247 0.000 1.120 73 R CA 2.006 57.907 56.100 -0.333 0.000 0.967 73 R CB -0.281 29.961 30.300 -0.096 0.000 0.862 73 R HN 0.877 nan 8.270 nan 0.000 0.436 74 T N -2.168 112.327 114.554 -0.099 0.000 3.111 74 T HA 0.127 4.476 4.350 -0.002 0.000 0.236 74 T C 0.932 175.620 174.700 -0.019 0.000 0.984 74 T CA -0.546 61.528 62.100 -0.042 0.000 1.195 74 T CB -0.349 68.517 68.868 -0.003 0.000 0.929 74 T HN -0.060 nan 8.240 nan 0.000 0.431 75 R N 2.399 122.897 120.500 -0.003 0.000 3.252 75 R HA -0.055 4.284 4.340 -0.002 0.000 0.333 75 R C 0.054 176.368 176.300 0.024 0.000 0.722 75 R CA 0.032 56.146 56.100 0.024 0.000 1.078 75 R CB -1.364 28.948 30.300 0.020 0.000 0.898 75 R HN 0.617 nan 8.270 nan 0.000 0.379 76 Y N 5.037 125.294 120.300 -0.071 0.000 2.495 76 Y HA -0.198 4.351 4.550 -0.002 0.000 0.463 76 Y C 1.756 177.610 175.900 -0.076 0.000 1.293 76 Y CA 1.492 59.540 58.100 -0.088 0.000 2.053 76 Y CB 0.406 38.814 38.460 -0.086 0.000 1.725 76 Y HN 0.613 nan 8.280 nan 0.000 0.719 77 R N -0.777 119.627 120.500 -0.159 0.000 2.789 77 R HA 0.295 4.634 4.340 -0.002 0.000 0.166 77 R C 0.564 176.800 176.300 -0.107 0.000 0.957 77 R CA 0.398 56.453 56.100 -0.076 0.000 1.084 77 R CB -0.324 30.042 30.300 0.111 0.000 1.312 77 R HN 0.477 nan 8.270 nan 0.000 0.546 78 N N 0.544 119.192 118.700 -0.087 0.000 2.509 78 N HA 0.252 4.990 4.740 -0.002 0.000 0.239 78 N C 0.259 175.700 175.510 -0.115 0.000 1.215 78 N CA 0.115 53.123 53.050 -0.069 0.000 0.882 78 N CB 0.329 38.806 38.487 -0.018 0.000 1.189 78 N HN 0.322 nan 8.380 nan 0.000 0.490 79 I N -0.567 119.880 120.570 -0.206 0.000 3.685 79 I HA -0.010 4.158 4.170 -0.002 0.000 0.258 79 I C 0.037 176.019 176.117 -0.226 0.000 1.135 79 I CA -0.059 61.050 61.300 -0.320 0.000 1.436 79 I CB 0.376 38.076 38.000 -0.501 0.000 1.670 79 I HN 0.132 nan 8.210 nan 0.000 0.424 80 E N 3.689 123.718 120.200 -0.286 0.000 1.963 80 E HA 0.183 4.531 4.350 -0.002 0.000 0.274 80 E C -0.679 175.815 176.600 -0.176 0.000 1.061 80 E CA -0.566 55.685 56.400 -0.248 0.000 0.847 80 E CB 0.428 29.918 29.700 -0.349 0.000 1.083 80 E HN -0.010 nan 8.360 nan 0.000 0.402 81 K N 4.366 124.718 120.400 -0.079 0.000 2.307 81 K HA 0.122 4.440 4.320 -0.002 0.000 0.285 81 K C 0.058 176.629 176.600 -0.048 0.000 1.073 81 K CA -0.045 56.216 56.287 -0.044 0.000 0.996 81 K CB 0.078 32.577 32.500 -0.003 0.000 0.994 81 K HN 0.676 nan 8.250 nan 0.000 0.452 82 I N 2.302 122.834 120.570 -0.064 0.000 2.705 82 I HA -0.103 4.066 4.170 -0.002 0.000 0.291 82 I C 1.235 177.335 176.117 -0.029 0.000 1.146 82 I CA 0.366 61.633 61.300 -0.055 0.000 1.383 82 I CB -0.204 37.765 38.000 -0.051 0.000 1.454 82 I HN 0.397 nan 8.210 nan 0.000 0.581 83 S N 6.293 121.982 115.700 -0.017 0.000 2.647 83 S HA 0.728 5.196 4.470 -0.002 0.000 0.284 83 S C -0.093 174.499 174.600 -0.012 0.000 1.134 83 S CA -0.577 57.615 58.200 -0.014 0.000 1.027 83 S CB 1.132 64.326 63.200 -0.010 0.000 1.180 83 S HN 0.497 nan 8.310 nan 0.000 0.521 84 M N 0.914 120.505 119.600 -0.015 0.000 2.667 84 M HA 0.479 4.957 4.480 -0.002 0.000 0.286 84 M C -1.647 174.641 176.300 -0.020 0.000 1.270 84 M CA -0.593 54.701 55.300 -0.011 0.000 0.826 84 M CB 1.775 34.367 32.600 -0.013 0.000 1.743 84 M HN 0.374 nan 8.290 nan 0.000 0.460 85 L N 1.072 122.287 121.223 -0.013 0.000 2.276 85 L HA 0.339 4.678 4.340 -0.002 0.000 0.286 85 L C 1.035 177.884 176.870 -0.035 0.000 1.024 85 L CA -0.267 54.560 54.840 -0.023 0.000 0.826 85 L CB 1.158 43.219 42.059 0.003 0.000 1.211 85 L HN 0.847 nan 8.230 nan 0.000 0.422 86 E N 2.982 123.145 120.200 -0.063 0.000 2.028 86 E HA -0.035 4.313 4.350 -0.002 0.000 0.191 86 E C 0.084 176.659 176.600 -0.043 0.000 0.988 86 E CA 1.249 57.616 56.400 -0.055 0.000 0.799 86 E CB 0.518 30.171 29.700 -0.077 0.000 0.755 86 E HN 0.519 nan 8.360 nan 0.000 0.447 87 K N 0.056 120.433 120.400 -0.038 0.000 2.482 87 K HA 0.418 4.737 4.320 -0.002 0.000 0.257 87 K C -0.795 175.799 176.600 -0.010 0.000 0.969 87 K CA -0.813 55.443 56.287 -0.052 0.000 0.842 87 K CB 2.151 34.583 32.500 -0.114 0.000 1.359 87 K HN -0.023 nan 8.250 nan 0.000 0.441 88 I N 2.451 122.944 120.570 -0.128 0.000 2.378 88 I HA 0.307 4.476 4.170 -0.002 0.000 0.291 88 I C -1.093 174.963 176.117 -0.102 0.000 0.992 88 I CA -0.639 60.660 61.300 -0.001 0.000 1.154 88 I CB 0.775 38.778 38.000 0.005 0.000 1.315 88 I HN 0.510 nan 8.210 nan 0.000 0.448 89 Y N 6.159 126.599 120.300 0.233 0.000 2.326 89 Y HA 0.526 5.075 4.550 -0.002 0.000 0.331 89 Y C 0.168 176.307 175.900 0.398 0.000 0.962 89 Y CA -0.670 57.609 58.100 0.298 0.000 1.167 89 Y CB 1.683 40.334 38.460 0.318 0.000 1.148 89 Y HN 0.348 nan 8.280 nan 0.000 0.463 90 I N 3.013 123.831 120.570 0.413 0.000 2.437 90 I HA 0.178 4.347 4.170 -0.002 0.000 0.298 90 I C 0.435 176.682 176.117 0.217 0.000 0.984 90 I CA -0.894 60.581 61.300 0.292 0.000 1.214 90 I CB 1.030 39.144 38.000 0.190 0.000 1.365 90 I HN 0.630 nan 8.210 nan 0.000 0.469 91 H N 8.132 127.073 119.070 -0.215 0.000 3.107 91 H HA 0.014 4.569 4.556 -0.002 0.000 0.301 91 H C -1.495 173.739 175.328 -0.156 0.000 0.981 91 H CA -0.853 54.835 56.048 -0.600 0.000 1.443 91 H CB 1.137 30.400 29.762 -0.832 0.000 1.479 91 H HN 0.351 nan 8.280 nan 0.000 0.564 92 P HA -0.180 nan 4.420 nan 0.000 0.222 92 P C 0.417 177.586 177.300 -0.220 0.000 1.139 92 P CA 1.382 64.292 63.100 -0.317 0.000 0.790 92 P CB 0.130 31.656 31.700 -0.290 0.000 0.757 93 R N -2.205 118.154 120.500 -0.235 0.000 2.642 93 R HA 0.126 4.464 4.340 -0.002 0.000 0.435 93 R C -0.116 176.288 176.300 0.174 0.000 1.046 93 R CA -0.709 55.403 56.100 0.020 0.000 1.103 93 R CB 0.065 30.399 30.300 0.057 0.000 1.425 93 R HN 0.091 nan 8.270 nan 0.000 0.586 94 Y N 2.040 122.389 120.300 0.081 0.000 2.620 94 Y HA 0.060 4.608 4.550 -0.002 0.000 0.330 94 Y C -0.132 175.807 175.900 0.064 0.000 1.186 94 Y CA -0.485 57.673 58.100 0.095 0.000 1.467 94 Y CB 0.351 38.882 38.460 0.119 0.000 1.262 94 Y HN -0.041 nan 8.280 nan 0.000 0.550 95 N N 8.385 126.981 118.700 -0.172 0.000 2.707 95 N HA 0.050 4.789 4.740 -0.002 0.000 0.235 95 N C -0.332 174.885 175.510 -0.487 0.000 1.028 95 N CA -0.625 52.170 53.050 -0.426 0.000 0.906 95 N CB -0.041 38.300 38.487 -0.244 0.000 1.131 95 N HN 0.864 nan 8.380 nan 0.000 0.509 96 W N 3.920 124.798 121.300 -0.703 0.000 3.314 96 W HA 0.210 4.869 4.660 -0.002 0.000 0.413 96 W C 0.806 177.175 176.519 -0.250 0.000 1.007 96 W CA -0.542 56.555 57.345 -0.414 0.000 1.881 96 W CB -0.782 28.447 29.460 -0.385 0.000 0.928 96 W HN 0.581 nan 8.180 nan 0.000 0.818 97 E N 3.017 122.973 120.200 -0.407 0.000 2.430 97 E HA -0.385 3.963 4.350 -0.002 0.000 0.243 97 E C 1.068 177.490 176.600 -0.298 0.000 1.111 97 E CA 3.217 59.442 56.400 -0.291 0.000 1.097 97 E CB -0.192 29.357 29.700 -0.251 0.000 0.941 97 E HN 0.466 nan 8.360 nan 0.000 0.473 98 N N -1.511 117.005 118.700 -0.306 0.000 2.193 98 N HA 0.020 4.758 4.740 -0.002 0.000 0.236 98 N C -0.212 175.074 175.510 -0.372 0.000 1.347 98 N CA 0.156 52.979 53.050 -0.378 0.000 0.812 98 N CB 0.254 38.612 38.487 -0.215 0.000 1.297 98 N HN 0.161 nan 8.380 nan 0.000 0.499 99 L N 1.241 122.324 121.223 -0.233 0.000 3.737 99 L HA -0.232 4.107 4.340 -0.002 0.000 0.418 99 L C -0.502 176.479 176.870 0.185 0.000 1.216 99 L CA 0.467 55.321 54.840 0.023 0.000 0.915 99 L CB -2.214 39.780 42.059 -0.107 0.000 1.834 99 L HN 0.532 nan 8.230 nan 0.000 0.943 100 D N -0.019 120.445 120.400 0.106 0.000 2.389 100 D HA 0.411 5.050 4.640 -0.002 0.000 0.247 100 D C 1.108 177.529 176.300 0.202 0.000 1.128 100 D CA 0.027 54.111 54.000 0.139 0.000 0.884 100 D CB 0.382 41.212 40.800 0.050 0.000 1.194 100 D HN 0.257 nan 8.370 nan 0.000 0.441 101 R N 1.772 122.350 120.500 0.130 0.000 3.770 101 R HA -0.199 4.139 4.340 -0.002 0.000 0.305 101 R C -0.578 175.744 176.300 0.038 0.000 1.184 101 R CA 0.596 56.706 56.100 0.016 0.000 0.823 101 R CB -1.562 28.707 30.300 -0.053 0.000 1.285 101 R HN 0.552 nan 8.270 nan 0.000 0.499 102 D N 1.165 121.637 120.400 0.119 0.000 2.773 102 D HA 0.012 4.651 4.640 -0.002 0.000 0.225 102 D C -0.082 176.158 176.300 -0.100 0.000 1.065 102 D CA 0.862 54.842 54.000 -0.033 0.000 1.308 102 D CB -0.132 40.758 40.800 0.150 0.000 1.144 102 D HN 0.349 nan 8.370 nan 0.000 0.462 103 I N 0.347 120.818 120.570 -0.165 0.000 2.608 103 I HA 0.632 4.800 4.170 -0.002 0.000 0.295 103 I C -1.300 174.800 176.117 -0.027 0.000 1.049 103 I CA -0.781 60.482 61.300 -0.062 0.000 1.063 103 I CB 1.677 39.661 38.000 -0.027 0.000 1.248 103 I HN 0.136 nan 8.210 nan 0.000 0.424 104 A N 7.458 130.371 122.820 0.154 0.000 2.455 104 A HA 0.708 5.027 4.320 -0.002 0.000 0.300 104 A C -1.718 176.117 177.584 0.418 0.000 1.040 104 A CA -0.522 51.708 52.037 0.321 0.000 0.697 104 A CB 1.393 20.494 19.000 0.169 0.000 1.265 104 A HN 0.644 nan 8.150 nan 0.000 0.407 105 L N 3.044 124.607 121.223 0.567 0.000 2.325 105 L HA 0.711 5.049 4.340 -0.002 0.000 0.279 105 L C 0.293 177.446 176.870 0.472 0.000 1.054 105 L CA -0.340 54.755 54.840 0.425 0.000 0.804 105 L CB 1.526 43.749 42.059 0.272 0.000 1.200 105 L HN 0.879 nan 8.230 nan 0.000 0.436 106 M N 1.763 121.600 119.600 0.395 0.000 2.530 106 M HA 0.535 5.013 4.480 -0.002 0.000 0.307 106 M C -1.223 175.185 176.300 0.180 0.000 1.161 106 M CA -0.845 54.641 55.300 0.311 0.000 0.903 106 M CB 2.386 35.097 32.600 0.186 0.000 1.711 106 M HN 0.376 nan 8.290 nan 0.000 0.451 107 K N 2.940 123.314 120.400 -0.043 0.000 2.367 107 K HA 0.431 4.750 4.320 -0.002 0.000 0.263 107 K C -1.023 175.403 176.600 -0.289 0.000 1.000 107 K CA -0.712 55.279 56.287 -0.493 0.000 0.891 107 K CB 1.003 33.014 32.500 -0.814 0.000 1.117 107 K HN 0.679 nan 8.250 nan 0.000 0.443 108 L N 3.780 124.860 121.223 -0.238 0.000 2.498 108 L HA -0.124 4.215 4.340 -0.002 0.000 0.293 108 L C 1.518 178.287 176.870 -0.168 0.000 1.271 108 L CA 1.051 55.804 54.840 -0.145 0.000 0.831 108 L CB 0.229 42.226 42.059 -0.104 0.000 1.091 108 L HN 0.712 nan 8.230 nan 0.000 0.535 109 K N -0.771 119.567 120.400 -0.103 0.000 2.360 109 K HA 0.233 4.552 4.320 -0.002 0.000 0.196 109 K C -0.139 176.416 176.600 -0.074 0.000 1.049 109 K CA 0.042 56.275 56.287 -0.090 0.000 1.049 109 K CB 0.551 33.016 32.500 -0.058 0.000 0.881 109 K HN 0.232 nan 8.250 nan 0.000 0.542 110 K N 1.787 122.145 120.400 -0.070 0.000 2.443 110 K HA 0.398 4.716 4.320 -0.002 0.000 0.252 110 K C -2.853 173.702 176.600 -0.075 0.000 0.933 110 K CA -2.459 53.789 56.287 -0.065 0.000 0.792 110 K CB 1.757 34.227 32.500 -0.049 0.000 1.185 110 K HN -0.183 nan 8.250 nan 0.000 0.425 111 P HA -0.157 nan 4.420 nan 0.000 0.267 111 P C -0.596 176.636 177.300 -0.112 0.000 1.175 111 P CA -0.172 62.867 63.100 -0.102 0.000 0.763 111 P CB 0.453 32.086 31.700 -0.112 0.000 0.795 112 V N 2.204 122.036 119.914 -0.137 0.000 2.547 112 V HA 0.545 4.664 4.120 -0.002 0.000 0.299 112 V C 0.011 175.930 176.094 -0.291 0.000 1.040 112 V CA -0.842 61.379 62.300 -0.132 0.000 0.913 112 V CB 1.462 33.280 31.823 -0.008 0.000 0.992 112 V HN 0.679 nan 8.190 nan 0.000 0.449 113 A N 6.497 129.221 122.820 -0.160 0.000 2.475 113 A HA 0.435 4.754 4.320 -0.002 0.000 0.293 113 A C -0.246 177.317 177.584 -0.035 0.000 1.252 113 A CA -0.093 51.852 52.037 -0.153 0.000 0.920 113 A CB -0.739 18.230 19.000 -0.051 0.000 1.125 113 A HN 0.585 nan 8.150 nan 0.000 0.528 114 F N 2.128 122.122 119.950 0.073 0.000 2.553 114 F HA 0.370 4.896 4.527 -0.002 0.000 0.356 114 F C 1.355 177.191 175.800 0.060 0.000 1.142 114 F CA 0.595 58.653 58.000 0.098 0.000 1.322 114 F CB 0.491 39.584 39.000 0.155 0.000 1.126 114 F HN 0.700 nan 8.300 nan 0.000 0.599 115 S N -0.222 115.650 115.700 0.287 0.000 2.819 115 S HA 0.401 4.870 4.470 -0.002 0.000 0.299 115 S C -0.849 173.747 174.600 -0.006 0.000 1.192 115 S CA -0.815 57.460 58.200 0.126 0.000 0.847 115 S CB 1.520 64.817 63.200 0.162 0.000 1.224 115 S HN 0.530 nan 8.310 nan 0.000 0.537 116 D N -0.136 120.193 120.400 -0.118 0.000 3.085 116 D HA 0.279 4.918 4.640 -0.002 0.000 0.243 116 D C -0.289 175.618 176.300 -0.655 0.000 1.232 116 D CA -0.126 53.673 54.000 -0.335 0.000 0.913 116 D CB -0.722 39.885 40.800 -0.322 0.000 1.108 116 D HN 0.574 nan 8.370 nan 0.000 0.468 117 Y N -1.117 119.150 120.300 -0.056 0.000 2.525 117 Y HA 0.266 4.815 4.550 -0.002 0.000 0.300 117 Y C 0.381 176.254 175.900 -0.045 0.000 0.988 117 Y CA -0.550 57.510 58.100 -0.066 0.000 0.937 117 Y CB 0.446 38.881 38.460 -0.043 0.000 1.400 117 Y HN -0.053 nan 8.280 nan 0.000 0.572 118 I N 1.943 122.628 120.570 0.191 0.000 2.306 118 I HA 0.366 4.534 4.170 -0.002 0.000 0.288 118 I C -0.886 175.351 176.117 0.199 0.000 1.036 118 I CA -0.142 61.270 61.300 0.187 0.000 1.221 118 I CB 0.672 38.829 38.000 0.262 0.000 1.385 118 I HN 0.132 nan 8.210 nan 0.000 0.472 119 H N 7.328 126.329 119.070 -0.114 0.000 2.954 119 H HA 0.499 5.053 4.556 -0.003 0.000 0.361 119 H C -2.829 172.448 175.328 -0.084 0.000 1.122 119 H CA -2.050 53.845 56.048 -0.256 0.000 1.217 119 H CB 2.568 32.199 29.762 -0.218 0.000 1.776 119 H HN 0.175 nan 8.280 nan 0.000 0.533 120 P HA 0.066 nan 4.420 nan 0.000 0.272 120 P C -0.453 176.923 177.300 0.127 0.000 1.223 120 P CA -0.289 62.728 63.100 -0.139 0.000 0.784 120 P CB 0.963 32.502 31.700 -0.270 0.000 0.923 121 V N 2.537 122.508 119.914 0.096 0.000 3.036 121 V HA 0.178 4.297 4.120 -0.002 0.000 0.308 121 V C 0.124 176.039 176.094 -0.299 0.000 1.070 121 V CA -0.199 61.853 62.300 -0.413 0.000 1.056 121 V CB 1.110 32.528 31.823 -0.676 0.000 1.084 121 V HN 0.688 nan 8.190 nan 0.000 0.471 122 C N 4.136 123.190 119.300 -0.411 0.000 2.362 122 C HA 0.585 5.044 4.460 -0.002 0.000 0.363 122 C C -0.107 174.837 174.990 -0.077 0.000 1.220 122 C CA -0.785 58.060 59.018 -0.288 0.000 2.379 122 C CB 0.841 28.217 27.740 -0.607 0.000 2.351 122 C HN 0.608 nan 8.230 nan 0.000 0.582 123 L N 3.962 125.215 121.223 0.051 0.000 2.322 123 L HA 0.567 4.905 4.340 -0.002 0.000 0.279 123 L C -1.764 175.308 176.870 0.337 0.000 1.036 123 L CA -1.460 53.474 54.840 0.157 0.000 0.807 123 L CB 1.024 43.120 42.059 0.061 0.000 1.226 123 L HN 0.500 nan 8.230 nan 0.000 0.433 124 P HA 0.236 nan 4.420 nan 0.000 0.278 124 P C -1.562 175.911 177.300 0.288 0.000 1.258 124 P CA -0.487 62.742 63.100 0.215 0.000 0.811 124 P CB 1.248 33.021 31.700 0.121 0.000 1.063 125 D N -0.009 120.462 120.400 0.118 0.000 2.449 125 D HA 0.210 4.848 4.640 -0.002 0.000 0.250 125 D C 1.108 177.546 176.300 0.231 0.000 1.050 125 D CA -0.902 53.246 54.000 0.247 0.000 1.024 125 D CB 1.562 42.409 40.800 0.078 0.000 1.218 125 D HN 0.262 nan 8.370 nan 0.000 0.566 126 R N -0.067 120.612 120.500 0.298 0.000 2.115 126 R HA -0.188 4.150 4.340 -0.002 0.000 0.239 126 R C 1.851 178.010 176.300 -0.235 0.000 1.133 126 R CA 1.999 58.121 56.100 0.036 0.000 0.935 126 R CB -0.086 30.294 30.300 0.132 0.000 0.853 126 R HN 0.549 nan 8.270 nan 0.000 0.433 127 E N 0.002 120.123 120.200 -0.131 0.000 2.038 127 E HA -0.107 4.242 4.350 -0.002 0.000 0.195 127 E C 0.636 177.090 176.600 -0.243 0.000 1.000 127 E CA 0.972 57.273 56.400 -0.166 0.000 0.803 127 E CB -0.914 28.723 29.700 -0.106 0.000 0.750 127 E HN 0.184 nan 8.360 nan 0.000 0.448 128 T N 2.468 116.851 114.554 -0.285 0.000 2.738 128 T HA 0.140 4.488 4.350 -0.002 0.000 0.277 128 T C 1.036 175.498 174.700 -0.398 0.000 0.981 128 T CA 0.596 62.459 62.100 -0.395 0.000 1.211 128 T CB -0.070 68.388 68.868 -0.683 0.000 0.932 128 T HN 0.283 nan 8.240 nan 0.000 0.522 129 L N 1.742 122.850 121.223 -0.192 0.000 3.294 129 L HA -0.136 4.202 4.340 -0.002 0.000 0.437 129 L C 0.493 177.207 176.870 -0.259 0.000 0.749 129 L CA 0.357 55.123 54.840 -0.125 0.000 2.510 129 L CB -0.936 41.058 42.059 -0.109 0.000 1.159 129 L HN 0.551 nan 8.230 nan 0.000 0.602 130 L N 1.860 122.868 121.223 -0.357 0.000 2.598 130 L HA 0.303 4.641 4.340 -0.002 0.000 0.241 130 L C 0.275 176.867 176.870 -0.463 0.000 1.244 130 L CA 0.376 54.962 54.840 -0.422 0.000 1.198 130 L CB 0.349 42.155 42.059 -0.421 0.000 1.448 130 L HN 0.194 nan 8.230 nan 0.000 0.406 131 Q N 1.044 120.452 119.800 -0.654 0.000 2.353 131 Q HA 0.612 4.951 4.340 -0.002 0.000 0.268 131 Q C -0.176 175.521 176.000 -0.504 0.000 1.045 131 Q CA -0.671 54.705 55.803 -0.711 0.000 0.811 131 Q CB 2.961 30.989 28.738 -1.184 0.000 1.305 131 Q HN 0.538 nan 8.270 nan 0.000 0.447 132 A N 0.997 123.643 122.820 -0.291 0.000 2.498 132 A HA 0.463 4.781 4.320 -0.002 0.000 0.239 132 A C 1.200 178.771 177.584 -0.022 0.000 1.068 132 A CA 1.010 52.958 52.037 -0.147 0.000 0.766 132 A CB -0.443 18.485 19.000 -0.120 0.000 1.003 132 A HN 1.060 nan 8.150 nan 0.000 0.497 133 G N 0.049 108.875 108.800 0.044 0.000 2.284 133 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.247 133 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.247 133 G C 0.100 175.153 174.900 0.254 0.000 1.012 133 G CA 0.546 45.730 45.100 0.140 0.000 0.618 133 G HN 0.801 nan 8.290 nan 0.000 0.521 134 Y N 2.291 122.564 120.300 -0.045 0.000 2.425 134 Y HA 0.500 5.048 4.550 -0.002 0.000 0.331 134 Y C 1.228 177.112 175.900 -0.027 0.000 1.157 134 Y CA -0.689 57.384 58.100 -0.046 0.000 1.372 134 Y CB 0.672 39.087 38.460 -0.075 0.000 1.253 134 Y HN 0.135 nan 8.280 nan 0.000 0.536 135 K N 2.262 122.719 120.400 0.096 0.000 2.130 135 K HA 0.646 4.965 4.320 -0.002 0.000 0.268 135 K C 0.324 176.892 176.600 -0.054 0.000 0.983 135 K CA -0.651 55.661 56.287 0.041 0.000 0.893 135 K CB 1.615 34.121 32.500 0.010 0.000 1.066 135 K HN 0.833 nan 8.250 nan 0.000 0.450 136 G N 1.190 109.873 108.800 -0.195 0.000 2.667 136 G HA2 0.468 4.427 3.960 -0.002 0.000 0.310 136 G HA3 0.468 4.427 3.960 -0.002 0.000 0.310 136 G C -1.168 173.337 174.900 -0.660 0.000 1.259 136 G CA -0.704 43.890 45.100 -0.844 0.000 1.019 136 G HN 0.533 nan 8.290 nan 0.000 0.496 137 R N -0.380 119.740 120.500 -0.634 0.000 2.494 137 R HA 0.609 4.947 4.340 -0.002 0.000 0.305 137 R C -1.557 174.613 176.300 -0.216 0.000 0.959 137 R CA -0.409 55.525 56.100 -0.276 0.000 0.864 137 R CB 1.878 32.109 30.300 -0.114 0.000 1.159 137 R HN 0.295 nan 8.270 nan 0.000 0.446 138 V N 3.320 123.190 119.914 -0.073 0.000 2.628 138 V HA 0.522 4.640 4.120 -0.002 0.000 0.306 138 V C -0.364 175.732 176.094 0.004 0.000 1.045 138 V CA -0.584 61.738 62.300 0.037 0.000 0.905 138 V CB 2.165 34.090 31.823 0.169 0.000 0.997 138 V HN 1.008 nan 8.190 nan 0.000 0.436 139 T N 0.595 115.148 114.554 -0.003 0.000 2.900 139 T HA 0.965 5.314 4.350 -0.002 0.000 0.295 139 T C -0.127 174.484 174.700 -0.149 0.000 1.044 139 T CA -0.245 61.795 62.100 -0.100 0.000 0.995 139 T CB 2.102 70.879 68.868 -0.152 0.000 1.072 139 T HN 1.431 nan 8.240 nan 0.000 0.473 140 G N -0.045 108.578 108.800 -0.296 0.000 2.327 140 G HA2 0.344 4.303 3.960 -0.002 0.000 0.291 140 G HA3 0.344 4.303 3.960 -0.002 0.000 0.291 140 G C -1.390 173.245 174.900 -0.441 0.000 1.290 140 G CA -0.844 44.017 45.100 -0.399 0.000 0.857 140 G HN 0.649 nan 8.290 nan 0.000 0.520 141 W N 1.134 122.442 121.300 0.013 0.000 3.102 141 W HA 0.423 5.082 4.660 -0.002 0.000 0.401 141 W C 0.994 177.510 176.519 -0.006 0.000 1.070 141 W CA -0.077 57.267 57.345 -0.003 0.000 1.921 141 W CB 0.827 30.287 29.460 -0.001 0.000 1.118 141 W HN 0.777 nan 8.180 nan 0.000 0.647 142 G N 1.325 110.215 108.800 0.151 0.000 2.562 142 G HA2 0.094 4.053 3.960 -0.002 0.000 0.275 142 G HA3 0.094 4.053 3.960 -0.002 0.000 0.275 142 G C 0.393 175.325 174.900 0.054 0.000 1.196 142 G CA -0.578 44.578 45.100 0.092 0.000 0.908 142 G HN -0.108 nan 8.290 nan 0.000 0.524 143 N N -0.582 118.135 118.700 0.028 0.000 2.329 143 N HA -0.053 4.685 4.740 -0.002 0.000 0.237 143 N C 1.385 176.903 175.510 0.013 0.000 1.258 143 N CA 0.027 53.086 53.050 0.016 0.000 0.866 143 N CB 1.119 39.598 38.487 -0.013 0.000 1.102 143 N HN 0.328 nan 8.380 nan 0.000 0.440 144 L N -0.297 120.936 121.223 0.017 0.000 2.446 144 L HA 0.034 4.373 4.340 -0.002 0.000 0.219 144 L C 0.914 177.793 176.870 0.015 0.000 1.116 144 L CA 0.858 55.709 54.840 0.017 0.000 0.844 144 L CB -0.102 41.970 42.059 0.022 0.000 0.970 144 L HN 0.377 nan 8.230 nan 0.000 0.457 145 K N -0.464 119.941 120.400 0.009 0.000 1.857 145 K HA 0.360 4.679 4.320 -0.002 0.000 0.252 145 K C -0.806 175.787 176.600 -0.011 0.000 0.924 145 K CA -0.626 55.666 56.287 0.010 0.000 0.788 145 K CB 0.630 33.144 32.500 0.023 0.000 1.861 145 K HN -0.233 nan 8.250 nan 0.000 0.658 146 E N 1.776 121.978 120.200 0.004 0.000 2.145 146 E HA 0.266 4.614 4.350 -0.002 0.000 0.262 146 E C -1.306 175.305 176.600 0.018 0.000 0.883 146 E CA -0.359 56.024 56.400 -0.028 0.000 0.748 146 E CB 0.861 30.565 29.700 0.007 0.000 1.140 146 E HN 0.476 nan 8.360 nan 0.000 0.417 147 T N 2.386 116.877 114.554 -0.106 0.000 2.893 147 T HA 0.378 4.726 4.350 -0.002 0.000 0.324 147 T C -0.251 174.504 174.700 0.093 0.000 1.082 147 T CA -0.577 61.524 62.100 0.001 0.000 0.983 147 T CB 0.225 69.072 68.868 -0.034 0.000 1.005 147 T HN 0.662 nan 8.240 nan 0.000 0.475 148 W N 0.831 122.142 121.300 0.018 0.000 0.443 148 W HA 0.082 4.740 4.660 -0.002 0.000 0.129 148 W C 0.290 176.818 176.519 0.015 0.000 0.584 148 W CA -1.061 56.294 57.345 0.016 0.000 0.142 148 W CB -0.918 28.553 29.460 0.017 0.000 0.643 148 W HN 0.685 nan 8.180 nan 0.000 0.307 149 K N 0.495 120.910 120.400 0.025 0.000 2.609 149 K HA 0.074 4.393 4.320 -0.002 0.000 0.274 149 K C 1.349 177.965 176.600 0.027 0.000 0.977 149 K CA 1.924 58.226 56.287 0.025 0.000 1.008 149 K CB 0.176 32.691 32.500 0.025 0.000 0.843 149 K HN 0.097 nan 8.250 nan 0.000 0.504 150 G N 1.493 110.310 108.800 0.028 0.000 2.805 150 G HA2 -0.000 3.958 3.960 -0.002 0.000 0.214 150 G HA3 -0.000 3.958 3.960 -0.002 0.000 0.214 150 G C -0.360 174.557 174.900 0.029 0.000 1.220 150 G CA 0.038 45.154 45.100 0.027 0.000 0.854 150 G HN 0.538 nan 8.290 nan 0.000 0.623 151 Q N 1.154 120.974 119.800 0.034 0.000 2.227 151 Q HA 0.450 4.788 4.340 -0.002 0.000 0.245 151 Q C -2.439 173.595 176.000 0.057 0.000 0.926 151 Q CA -1.959 53.873 55.803 0.047 0.000 0.895 151 Q CB 2.189 30.955 28.738 0.047 0.000 1.230 151 Q HN 0.208 nan 8.270 nan 0.000 0.450 152 P HA 0.111 nan 4.420 nan 0.000 0.296 152 P C -0.500 176.868 177.300 0.114 0.000 1.306 152 P CA -0.332 62.819 63.100 0.085 0.000 0.818 152 P CB 1.616 33.373 31.700 0.094 0.000 0.969 153 S N 1.854 117.597 115.700 0.072 0.000 2.562 153 S HA 0.135 4.604 4.470 -0.002 0.000 0.221 153 S C 0.642 175.289 174.600 0.078 0.000 0.975 153 S CA 0.161 58.403 58.200 0.070 0.000 0.918 153 S CB -0.224 63.001 63.200 0.042 0.000 0.772 153 S HN 0.308 nan 8.310 nan 0.000 0.531 154 V N 1.249 121.204 119.914 0.068 0.000 2.888 154 V HA 0.407 4.526 4.120 -0.002 0.000 0.309 154 V C -0.509 175.530 176.094 -0.091 0.000 1.114 154 V CA -1.190 61.054 62.300 -0.094 0.000 0.940 154 V CB 2.049 33.740 31.823 -0.220 0.000 1.021 154 V HN 0.451 nan 8.190 nan 0.000 0.426 155 L N 4.337 125.441 121.223 -0.198 0.000 2.615 155 L HA 0.072 4.411 4.340 -0.002 0.000 0.284 155 L C 0.191 176.826 176.870 -0.391 0.000 1.237 155 L CA 1.376 55.822 54.840 -0.656 0.000 0.905 155 L CB 0.158 41.826 42.059 -0.651 0.000 1.149 155 L HN 0.654 nan 8.230 nan 0.000 0.499 156 Q N 3.638 123.206 119.800 -0.386 0.000 2.297 156 Q HA 0.588 4.927 4.340 -0.002 0.000 0.268 156 Q C -1.316 174.579 176.000 -0.175 0.000 1.045 156 Q CA -0.719 54.966 55.803 -0.197 0.000 0.861 156 Q CB 2.612 31.274 28.738 -0.128 0.000 1.344 156 Q HN 0.562 nan 8.270 nan 0.000 0.452 157 V N 1.383 121.238 119.914 -0.098 0.000 2.709 157 V HA 0.692 4.811 4.120 -0.002 0.000 0.308 157 V C -1.459 174.620 176.094 -0.025 0.000 1.062 157 V CA -0.574 61.682 62.300 -0.073 0.000 0.901 157 V CB 2.090 33.871 31.823 -0.071 0.000 1.003 157 V HN 0.533 nan 8.190 nan 0.000 0.425 158 V N 5.831 125.738 119.914 -0.011 0.000 2.888 158 V HA 0.628 4.747 4.120 -0.002 0.000 0.309 158 V C -0.781 175.324 176.094 0.018 0.000 1.114 158 V CA -0.680 61.635 62.300 0.025 0.000 0.940 158 V CB 2.759 34.613 31.823 0.052 0.000 1.021 158 V HN 1.071 nan 8.190 nan 0.000 0.426 159 N N 5.579 124.302 118.700 0.039 0.000 2.400 159 N HA 0.792 5.531 4.740 -0.002 0.000 0.288 159 N C -1.308 174.209 175.510 0.013 0.000 1.024 159 N CA -0.408 52.650 53.050 0.012 0.000 0.894 159 N CB 1.651 40.159 38.487 0.034 0.000 1.173 159 N HN 0.527 nan 8.380 nan 0.000 0.487 160 L N 2.300 123.500 121.223 -0.038 0.000 2.409 160 L HA 0.632 4.971 4.340 -0.002 0.000 0.262 160 L C -2.446 174.380 176.870 -0.074 0.000 0.992 160 L CA -2.090 52.661 54.840 -0.147 0.000 0.817 160 L CB 2.974 44.991 42.059 -0.069 0.000 1.350 160 L HN 0.345 nan 8.230 nan 0.000 0.411 161 P HA 0.228 nan 4.420 nan 0.000 0.278 161 P C -0.502 176.795 177.300 -0.006 0.000 1.238 161 P CA -0.292 62.783 63.100 -0.041 0.000 0.794 161 P CB 1.056 32.723 31.700 -0.054 0.000 0.955 162 I N 1.882 122.469 120.570 0.027 0.000 2.683 162 I HA 0.019 4.187 4.170 -0.002 0.000 0.286 162 I C 0.942 177.001 176.117 -0.098 0.000 1.175 162 I CA -0.043 61.211 61.300 -0.076 0.000 1.429 162 I CB 0.267 38.159 38.000 -0.180 0.000 1.371 162 I HN 0.084 nan 8.210 nan 0.000 0.569 163 V N 5.406 125.231 119.914 -0.150 0.000 3.134 163 V HA 0.170 4.289 4.120 -0.002 0.000 0.313 163 V C 0.101 176.072 176.094 -0.204 0.000 1.069 163 V CA -0.803 61.371 62.300 -0.209 0.000 1.048 163 V CB 1.375 32.934 31.823 -0.439 0.000 1.119 163 V HN 0.645 nan 8.190 nan 0.000 0.461 164 E N 0.585 120.677 120.200 -0.181 0.000 2.331 164 E HA 0.277 4.625 4.350 -0.002 0.000 0.272 164 E C 0.909 177.431 176.600 -0.131 0.000 1.036 164 E CA -0.227 56.091 56.400 -0.135 0.000 0.864 164 E CB 0.636 30.280 29.700 -0.095 0.000 1.035 164 E HN 0.487 nan 8.360 nan 0.000 0.408 165 R N 4.075 124.520 120.500 -0.092 0.000 2.103 165 R HA -0.123 4.216 4.340 -0.002 0.000 0.242 165 R C -0.764 175.515 176.300 -0.034 0.000 1.142 165 R CA 1.696 57.762 56.100 -0.057 0.000 0.960 165 R CB -0.694 29.590 30.300 -0.028 0.000 0.858 165 R HN 0.500 nan 8.270 nan 0.000 0.439 166 P HA -0.053 nan 4.420 nan 0.000 0.225 166 P C 1.175 178.457 177.300 -0.029 0.000 1.156 166 P CA 0.870 63.962 63.100 -0.014 0.000 0.787 166 P CB 0.141 31.834 31.700 -0.011 0.000 0.802 167 V N 0.902 120.766 119.914 -0.083 0.000 2.261 167 V HA -0.257 3.861 4.120 -0.002 0.000 0.246 167 V C 2.959 178.953 176.094 -0.167 0.000 1.047 167 V CA 2.219 64.440 62.300 -0.132 0.000 1.015 167 V CB -1.789 29.889 31.823 -0.240 0.000 0.642 167 V HN 0.181 nan 8.190 nan 0.000 0.446 168 c N 0.310 118.770 118.600 -0.233 0.000 2.398 168 c HA -0.223 4.345 4.570 -0.002 0.000 0.276 168 c C 2.739 176.930 174.090 0.169 0.000 1.222 168 c CA 1.260 57.547 56.329 -0.071 0.000 1.746 168 c CB -1.220 41.247 42.510 -0.073 0.000 2.039 168 c HN 0.558 nan 8.230 nan 0.000 0.470 169 K N 0.743 121.217 120.400 0.123 0.000 2.103 169 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 169 K C 1.290 177.952 176.600 0.103 0.000 1.048 169 K CA 1.590 57.951 56.287 0.124 0.000 0.930 169 K CB -0.293 32.255 32.500 0.080 0.000 0.716 169 K HN 0.518 nan 8.250 nan 0.000 0.444 170 D N 0.088 120.535 120.400 0.078 0.000 2.363 170 D HA -0.053 4.585 4.640 -0.002 0.000 0.226 170 D C 1.638 178.011 176.300 0.121 0.000 1.020 170 D CA 0.800 54.850 54.000 0.083 0.000 0.892 170 D CB 0.223 41.060 40.800 0.062 0.000 0.900 170 D HN 0.228 nan 8.370 nan 0.000 0.531 171 S N -1.425 114.377 115.700 0.170 0.000 2.503 171 S HA 0.027 4.496 4.470 -0.002 0.000 0.217 171 S C 0.954 175.681 174.600 0.212 0.000 0.999 171 S CA -0.013 58.328 58.200 0.236 0.000 0.914 171 S CB 0.667 64.110 63.200 0.404 0.000 0.782 171 S HN 0.045 nan 8.310 nan 0.000 0.520 172 T N 0.377 115.041 114.554 0.184 0.000 2.909 172 T HA 0.468 4.817 4.350 -0.002 0.000 0.299 172 T C 0.285 175.045 174.700 0.099 0.000 1.073 172 T CA -0.854 61.339 62.100 0.154 0.000 0.999 172 T CB 1.551 70.537 68.868 0.196 0.000 1.098 172 T HN 0.224 nan 8.240 nan 0.000 0.477 173 R N 2.005 122.545 120.500 0.067 0.000 2.237 173 R HA 0.132 4.471 4.340 -0.002 0.000 0.219 173 R C 0.769 177.072 176.300 0.004 0.000 1.080 173 R CA 0.483 56.601 56.100 0.029 0.000 0.995 173 R CB -0.215 30.091 30.300 0.009 0.000 0.875 173 R HN 0.462 nan 8.270 nan 0.000 0.462 174 I N 2.453 123.024 120.570 0.001 0.000 2.556 174 I HA 0.017 4.185 4.170 -0.002 0.000 0.284 174 I C 0.670 176.778 176.117 -0.016 0.000 1.114 174 I CA -0.214 61.047 61.300 -0.066 0.000 1.418 174 I CB 0.437 38.313 38.000 -0.208 0.000 1.394 174 I HN 0.050 nan 8.210 nan 0.000 0.552 175 R N 5.535 126.011 120.500 -0.039 0.000 2.723 175 R HA 0.038 4.377 4.340 -0.002 0.000 0.358 175 R C -0.303 176.025 176.300 0.047 0.000 0.966 175 R CA -0.183 55.917 56.100 -0.000 0.000 1.022 175 R CB -0.291 29.995 30.300 -0.023 0.000 0.945 175 R HN 0.360 nan 8.270 nan 0.000 0.420 176 I N 3.103 123.731 120.570 0.095 0.000 2.668 176 I HA -0.081 4.087 4.170 -0.002 0.000 0.285 176 I C 1.611 177.804 176.117 0.126 0.000 1.168 176 I CA 0.695 62.089 61.300 0.157 0.000 1.424 176 I CB -0.278 37.847 38.000 0.207 0.000 1.377 176 I HN 0.560 nan 8.210 nan 0.000 0.560 177 T N 1.594 116.235 114.554 0.146 0.000 2.876 177 T HA 0.336 4.684 4.350 -0.002 0.000 0.277 177 T C 0.581 175.345 174.700 0.107 0.000 0.997 177 T CA -0.647 61.513 62.100 0.101 0.000 0.966 177 T CB 1.193 70.109 68.868 0.081 0.000 1.312 177 T HN 0.419 nan 8.240 nan 0.000 0.598 178 D N 0.548 120.983 120.400 0.060 0.000 2.352 178 D HA 0.124 4.762 4.640 -0.002 0.000 0.232 178 D C 0.354 176.660 176.300 0.011 0.000 1.055 178 D CA 0.252 54.270 54.000 0.030 0.000 0.891 178 D CB -0.243 40.546 40.800 -0.018 0.000 0.897 178 D HN 0.398 nan 8.370 nan 0.000 0.529 179 N N 0.228 118.978 118.700 0.083 0.000 2.338 179 N HA 0.147 4.886 4.740 -0.002 0.000 0.251 179 N C -0.413 175.230 175.510 0.222 0.000 1.199 179 N CA -0.046 53.064 53.050 0.100 0.000 0.879 179 N CB 0.993 39.515 38.487 0.057 0.000 1.159 179 N HN 0.171 nan 8.380 nan 0.000 0.514 180 M N 1.340 121.105 119.600 0.275 0.000 2.182 180 M HA 0.295 4.773 4.480 -0.002 0.000 0.266 180 M C -1.842 174.618 176.300 0.266 0.000 0.989 180 M CA -0.787 54.666 55.300 0.255 0.000 1.003 180 M CB 1.142 33.931 32.600 0.315 0.000 1.812 180 M HN -0.001 nan 8.290 nan 0.000 0.472 181 F N 3.655 123.635 119.950 0.051 0.000 2.523 181 F HA 0.951 5.477 4.527 -0.002 0.000 0.329 181 F C -0.356 175.208 175.800 -0.394 0.000 1.061 181 F CA -1.092 56.824 58.000 -0.140 0.000 0.967 181 F CB 0.431 39.310 39.000 -0.202 0.000 1.218 181 F HN 0.688 nan 8.300 nan 0.000 0.480 182 c N 1.444 119.862 118.600 -0.304 0.000 2.711 182 c HA 1.047 5.615 4.570 -0.002 0.000 0.410 182 c C -0.300 173.696 174.090 -0.157 0.000 1.553 182 c CA -0.176 55.785 56.329 -0.614 0.000 1.759 182 c CB 0.876 42.570 42.510 -1.360 0.000 2.077 182 c HN 1.681 nan 8.230 nan 0.000 0.483 183 A N -1.002 121.780 122.820 -0.064 0.000 2.583 183 A HA 0.604 4.923 4.320 -0.002 0.000 0.298 183 A C -1.470 176.194 177.584 0.132 0.000 1.055 183 A CA -0.500 51.538 52.037 0.002 0.000 0.714 183 A CB -0.130 18.788 19.000 -0.137 0.000 1.277 183 A HN 0.917 nan 8.150 nan 0.000 0.406 184 Y N 1.373 121.739 120.300 0.111 0.000 2.511 184 Y HA 0.178 4.726 4.550 -0.002 0.000 0.347 184 Y C 1.718 177.694 175.900 0.127 0.000 1.257 184 Y CA 0.702 58.867 58.100 0.110 0.000 1.469 184 Y CB 0.696 39.189 38.460 0.054 0.000 1.353 184 Y HN 0.722 nan 8.280 nan 0.000 0.617 185 K N 0.688 121.302 120.400 0.358 0.000 2.379 185 K HA 0.014 4.333 4.320 -0.002 0.000 0.194 185 K C 0.078 176.770 176.600 0.153 0.000 1.031 185 K CA -0.077 56.372 56.287 0.270 0.000 1.037 185 K CB 0.170 32.824 32.500 0.256 0.000 0.824 185 K HN 0.479 nan 8.250 nan 0.000 0.516 186 K N 1.646 121.800 120.400 -0.409 0.000 2.734 186 K HA -0.226 4.092 4.320 -0.002 0.000 0.553 186 K C 0.009 176.362 176.600 -0.411 0.000 2.461 186 K CA 1.253 57.176 56.287 -0.606 0.000 1.892 186 K CB 0.008 31.721 32.500 -1.311 0.000 1.781 186 K HN 0.294 nan 8.250 nan 0.000 0.604 187 R N -0.446 119.964 120.500 -0.149 0.000 2.943 187 R HA 0.798 5.137 4.340 -0.002 0.000 0.246 187 R C 0.268 176.764 176.300 0.327 0.000 1.201 187 R CA -0.576 55.593 56.100 0.116 0.000 1.056 187 R CB 1.710 32.047 30.300 0.062 0.000 1.243 187 R HN 0.821 nan 8.270 nan 0.000 0.498 188 G N 0.494 109.444 108.800 0.250 0.000 2.318 188 G HA2 0.271 4.229 3.960 -0.002 0.000 0.302 188 G HA3 0.271 4.229 3.960 -0.002 0.000 0.302 188 G C -2.127 172.844 174.900 0.117 0.000 1.633 188 G CA -0.663 44.545 45.100 0.181 0.000 0.965 188 G HN 0.500 nan 8.290 nan 0.000 0.698 189 D N -0.514 119.940 120.400 0.089 0.000 2.722 189 D HA 0.653 5.292 4.640 -0.002 0.000 0.231 189 D C 0.545 176.893 176.300 0.079 0.000 1.218 189 D CA 0.615 54.665 54.000 0.084 0.000 0.753 189 D CB 1.868 42.699 40.800 0.052 0.000 1.471 189 D HN 1.134 nan 8.370 nan 0.000 0.455 190 A N 0.678 123.563 122.820 0.108 0.000 2.504 190 A HA 0.484 4.803 4.320 -0.002 0.000 0.242 190 A C 0.348 177.951 177.584 0.032 0.000 1.100 190 A CA 0.320 52.403 52.037 0.077 0.000 0.786 190 A CB 0.180 19.234 19.000 0.091 0.000 1.050 190 A HN 0.778 nan 8.150 nan 0.000 0.512 191 c N -0.848 117.763 118.600 0.018 0.000 3.231 191 c HA 0.476 5.045 4.570 -0.002 0.000 0.343 191 c C -0.999 173.082 174.090 -0.015 0.000 1.349 191 c CA -0.737 55.583 56.329 -0.016 0.000 1.209 191 c CB 0.360 42.858 42.510 -0.019 0.000 1.475 191 c HN 1.023 nan 8.230 nan 0.000 0.460 192 E N 0.958 121.124 120.200 -0.057 0.000 2.465 192 E HA 0.406 4.755 4.350 -0.002 0.000 0.260 192 E C 0.998 177.600 176.600 0.003 0.000 0.980 192 E CA 1.937 58.315 56.400 -0.038 0.000 0.927 192 E CB 0.188 29.840 29.700 -0.080 0.000 0.934 192 E HN 1.408 nan 8.360 nan 0.000 0.459 193 G N 3.183 112.002 108.800 0.033 0.000 2.307 193 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.210 193 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.210 193 G C 0.693 175.644 174.900 0.086 0.000 1.005 193 G CA 0.025 45.157 45.100 0.054 0.000 0.634 193 G HN 0.558 nan 8.290 nan 0.000 0.496 194 D N 1.659 122.103 120.400 0.074 0.000 2.371 194 D HA 0.143 4.782 4.640 -0.002 0.000 0.221 194 D C 1.309 177.660 176.300 0.084 0.000 0.986 194 D CA 0.913 54.961 54.000 0.081 0.000 0.899 194 D CB 0.034 40.875 40.800 0.069 0.000 0.902 194 D HN 0.403 nan 8.370 nan 0.000 0.530 195 S N -0.713 115.035 115.700 0.081 0.000 2.568 195 S HA 0.328 4.797 4.470 -0.002 0.000 0.282 195 S C 1.621 176.225 174.600 0.007 0.000 1.338 195 S CA 0.439 58.674 58.200 0.058 0.000 1.045 195 S CB 1.251 64.507 63.200 0.093 0.000 0.873 195 S HN 0.433 nan 8.310 nan 0.000 0.516 196 G N 1.717 110.504 108.800 -0.022 0.000 2.234 196 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.260 196 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.260 196 G C 0.453 175.406 174.900 0.088 0.000 0.987 196 G CA 0.046 45.153 45.100 0.011 0.000 0.625 196 G HN 1.112 nan 8.290 nan 0.000 0.532 197 G N 0.531 109.397 108.800 0.110 0.000 2.621 197 G HA2 0.629 4.587 3.960 -0.002 0.000 0.271 197 G HA3 0.629 4.587 3.960 -0.002 0.000 0.271 197 G C -2.109 172.896 174.900 0.176 0.000 1.236 197 G CA -0.386 44.799 45.100 0.141 0.000 0.958 197 G HN 0.322 nan 8.290 nan 0.000 0.512 198 P HA 0.236 nan 4.420 nan 0.000 0.285 198 P C -1.386 176.046 177.300 0.220 0.000 1.259 198 P CA -0.304 62.903 63.100 0.179 0.000 0.794 198 P CB 1.198 32.986 31.700 0.147 0.000 0.940 199 F N 5.418 125.421 119.950 0.088 0.000 2.361 199 F HA 0.382 4.908 4.527 -0.002 0.000 0.364 199 F C -0.266 175.572 175.800 0.062 0.000 1.117 199 F CA -0.405 57.618 58.000 0.037 0.000 1.071 199 F CB 0.821 39.807 39.000 -0.023 0.000 1.188 199 F HN 0.191 nan 8.300 nan 0.000 0.464 200 V N 3.901 123.738 119.914 -0.130 0.000 3.113 200 V HA 0.719 4.837 4.120 -0.002 0.000 0.316 200 V C -0.695 175.349 176.094 -0.082 0.000 1.125 200 V CA -1.035 61.245 62.300 -0.034 0.000 1.026 200 V CB 2.186 34.006 31.823 -0.005 0.000 1.080 200 V HN 0.816 nan 8.190 nan 0.000 0.444 201 M N 1.387 121.054 119.600 0.112 0.000 2.470 201 M HA 0.506 4.984 4.480 -0.002 0.000 0.285 201 M C -1.105 175.063 176.300 -0.221 0.000 1.213 201 M CA -0.500 54.792 55.300 -0.013 0.000 0.901 201 M CB 2.903 35.470 32.600 -0.054 0.000 1.718 201 M HN 0.794 nan 8.290 nan 0.000 0.469 202 K N 1.044 121.049 120.400 -0.657 0.000 2.263 202 K HA 0.409 4.727 4.320 -0.002 0.000 0.272 202 K C 0.074 176.407 176.600 -0.444 0.000 1.033 202 K CA -0.119 55.567 56.287 -1.001 0.000 0.884 202 K CB 1.598 33.153 32.500 -1.575 0.000 1.107 202 K HN 0.730 nan 8.250 nan 0.000 0.460 203 S N 3.664 119.227 115.700 -0.229 0.000 2.269 203 S HA -0.093 4.376 4.470 -0.002 0.000 0.167 203 S C -0.419 174.107 174.600 -0.124 0.000 1.319 203 S CA 0.748 58.887 58.200 -0.102 0.000 2.086 203 S CB -0.247 62.993 63.200 0.066 0.000 0.582 203 S HN 1.026 nan 8.310 nan 0.000 0.360 204 N N 3.274 121.970 118.700 -0.007 0.000 2.606 204 N HA -0.213 4.526 4.740 -0.002 0.000 0.326 204 N C -0.677 174.820 175.510 -0.021 0.000 1.177 204 N CA 0.827 53.879 53.050 0.004 0.000 0.715 204 N CB -1.361 37.152 38.487 0.043 0.000 1.022 204 N HN 0.680 nan 8.380 nan 0.000 0.557 205 N N 1.641 120.314 118.700 -0.045 0.000 3.254 205 N HA 0.001 4.740 4.740 -0.002 0.000 0.308 205 N C -0.332 175.103 175.510 -0.126 0.000 1.281 205 N CA -0.414 52.576 53.050 -0.101 0.000 1.212 205 N CB -0.044 38.386 38.487 -0.096 0.000 1.478 205 N HN 0.786 nan 8.380 nan 0.000 0.548 206 R N -1.130 119.284 120.500 -0.143 0.000 2.778 206 R HA 0.506 4.845 4.340 -0.002 0.000 0.277 206 R C -1.245 174.848 176.300 -0.345 0.000 0.977 206 R CA -0.961 55.043 56.100 -0.160 0.000 0.950 206 R CB 0.878 31.096 30.300 -0.137 0.000 1.165 206 R HN 0.037 nan 8.270 nan 0.000 0.474 207 W N 1.287 122.405 121.300 -0.302 0.000 2.316 207 W HA 0.302 4.960 4.660 -0.002 0.000 0.311 207 W C -0.624 175.497 176.519 -0.664 0.000 1.217 207 W CA 0.087 57.196 57.345 -0.393 0.000 1.199 207 W CB 0.710 29.876 29.460 -0.489 0.000 1.202 207 W HN 0.421 nan 8.180 nan 0.000 0.528 208 Y N 1.436 121.684 120.300 -0.088 0.000 2.409 208 Y HA 0.196 4.745 4.550 -0.002 0.000 0.339 208 Y C 0.369 176.206 175.900 -0.105 0.000 1.033 208 Y CA -1.138 56.894 58.100 -0.113 0.000 1.094 208 Y CB 1.538 39.954 38.460 -0.074 0.000 1.210 208 Y HN 0.284 nan 8.280 nan 0.000 0.456 209 Q N 2.925 122.734 119.800 0.015 0.000 2.344 209 Q HA 0.127 4.465 4.340 -0.002 0.000 0.253 209 Q C 0.254 176.363 176.000 0.181 0.000 1.050 209 Q CA -0.212 55.614 55.803 0.038 0.000 0.912 209 Q CB 0.658 29.395 28.738 -0.000 0.000 1.258 209 Q HN 0.834 nan 8.270 nan 0.000 0.443 210 M N 2.102 121.858 119.600 0.260 0.000 2.435 210 M HA 0.248 4.727 4.480 -0.002 0.000 0.265 210 M C 0.432 176.979 176.300 0.412 0.000 1.104 210 M CA 0.754 56.240 55.300 0.310 0.000 1.140 210 M CB 0.775 33.561 32.600 0.310 0.000 1.372 210 M HN 0.605 nan 8.290 nan 0.000 0.456 211 G N -1.174 107.910 108.800 0.473 0.000 2.721 211 G HA2 0.635 4.594 3.960 -0.002 0.000 0.296 211 G HA3 0.635 4.594 3.960 -0.002 0.000 0.296 211 G C -1.578 173.475 174.900 0.255 0.000 1.383 211 G CA -0.732 44.565 45.100 0.328 0.000 0.788 211 G HN 0.056 nan 8.290 nan 0.000 0.500 212 I N 1.060 121.732 120.570 0.170 0.000 2.418 212 I HA 0.278 4.447 4.170 -0.002 0.000 0.287 212 I C 0.118 176.314 176.117 0.133 0.000 1.008 212 I CA -0.948 60.446 61.300 0.156 0.000 1.104 212 I CB 1.965 40.028 38.000 0.105 0.000 1.264 212 I HN 0.128 nan 8.210 nan 0.000 0.438 213 V N 4.909 124.922 119.914 0.164 0.000 2.788 213 V HA -0.022 4.096 4.120 -0.002 0.000 0.307 213 V C 0.898 176.975 176.094 -0.029 0.000 1.069 213 V CA 0.858 63.166 62.300 0.013 0.000 1.173 213 V CB 1.071 32.940 31.823 0.078 0.000 0.925 213 V HN 1.009 nan 8.190 nan 0.000 0.492 214 S N 3.641 119.271 115.700 -0.117 0.000 3.984 214 S HA 0.273 4.741 4.470 -0.002 0.000 0.221 214 S C -0.116 174.680 174.600 0.327 0.000 1.149 214 S CA 0.156 58.452 58.200 0.159 0.000 0.950 214 S CB 0.466 63.746 63.200 0.134 0.000 1.216 214 S HN 0.914 nan 8.310 nan 0.000 0.547 215 W N 0.637 121.896 121.300 -0.068 0.000 2.962 215 W HA 0.645 5.304 4.660 -0.003 0.000 0.405 215 W C -0.506 175.997 176.519 -0.026 0.000 1.121 215 W CA -0.526 56.789 57.345 -0.051 0.000 1.164 215 W CB 0.440 29.858 29.460 -0.070 0.000 1.489 215 W HN 0.792 nan 8.180 nan 0.000 0.599 216 G N 0.654 109.822 108.800 0.613 0.000 2.358 216 G HA2 0.345 4.303 3.960 -0.002 0.000 0.301 216 G HA3 0.345 4.303 3.960 -0.002 0.000 0.301 216 G C -2.331 172.758 174.900 0.315 0.000 1.539 216 G CA -0.930 44.370 45.100 0.334 0.000 0.893 216 G HN 0.568 nan 8.290 nan 0.000 0.636 220 c N 1.645 120.214 118.600 -0.051 0.000 2.814 220 c HA 0.682 5.251 4.570 -0.002 0.000 0.242 220 c C 0.183 174.271 174.090 -0.003 0.000 1.704 220 c CA -0.702 55.609 56.329 -0.031 0.000 1.608 220 c CB -1.804 40.678 42.510 -0.047 0.000 2.939 220 c HN 0.677 nan 8.230 nan 0.000 0.512 221 R N -1.241 119.254 120.500 -0.009 0.000 2.664 221 R HA 0.273 4.612 4.340 -0.002 0.000 0.266 221 R C -2.102 174.167 176.300 -0.052 0.000 1.046 221 R CA -0.597 55.499 56.100 -0.007 0.000 0.885 221 R CB 0.437 30.752 30.300 0.025 0.000 1.254 221 R HN -0.039 nan 8.270 nan 0.000 0.465 222 D N 1.044 121.427 120.400 -0.027 0.000 2.426 222 D HA 0.244 4.882 4.640 -0.002 0.000 0.261 222 D C 1.387 177.662 176.300 -0.042 0.000 1.245 222 D CA 2.410 56.387 54.000 -0.038 0.000 0.917 222 D CB 0.575 41.375 40.800 -0.001 0.000 1.123 222 D HN 0.792 nan 8.370 nan 0.000 0.508 223 G N 2.540 111.276 108.800 -0.107 0.000 2.234 223 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.235 223 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.235 223 G C 0.529 175.372 174.900 -0.095 0.000 0.997 223 G CA -0.106 44.970 45.100 -0.040 0.000 0.623 223 G HN 0.422 nan 8.290 nan 0.000 0.514 224 K N -0.138 120.144 120.400 -0.195 0.000 2.106 224 K HA 0.775 5.094 4.320 -0.002 0.000 0.246 224 K C -0.844 175.475 176.600 -0.469 0.000 0.987 224 K CA -0.535 55.682 56.287 -0.115 0.000 0.904 224 K CB 1.200 33.712 32.500 0.019 0.000 1.071 224 K HN 0.260 nan 8.250 nan 0.000 0.453 225 Y N -1.543 118.814 120.300 0.094 0.000 2.553 225 Y HA 0.411 4.960 4.550 -0.002 0.000 0.347 225 Y C 0.718 176.590 175.900 -0.045 0.000 1.019 225 Y CA -0.996 57.103 58.100 -0.001 0.000 1.032 225 Y CB 2.134 40.528 38.460 -0.109 0.000 1.284 225 Y HN 0.686 nan 8.280 nan 0.000 0.466 226 G N 1.257 110.075 108.800 0.029 0.000 2.420 226 G HA2 0.492 4.450 3.960 -0.002 0.000 0.284 226 G HA3 0.492 4.450 3.960 -0.002 0.000 0.284 226 G C -1.525 173.060 174.900 -0.526 0.000 1.177 226 G CA -0.187 44.830 45.100 -0.140 0.000 0.841 226 G HN 0.311 nan 8.290 nan 0.000 0.527 227 F N 0.185 119.600 119.950 -0.891 0.000 2.443 227 F HA 0.538 5.064 4.527 -0.002 0.000 0.335 227 F C -0.399 174.722 175.800 -1.131 0.000 1.104 227 F CA -0.506 56.880 58.000 -1.023 0.000 1.013 227 F CB 1.984 39.997 39.000 -1.645 0.000 1.136 227 F HN 0.315 nan 8.300 nan 0.000 0.470 228 Y N 0.318 120.202 120.300 -0.693 0.000 2.446 228 Y HA 0.425 4.974 4.550 -0.002 0.000 0.345 228 Y C 0.285 175.846 175.900 -0.565 0.000 0.984 228 Y CA -1.160 56.474 58.100 -0.778 0.000 1.058 228 Y CB 1.768 39.286 38.460 -1.570 0.000 1.220 228 Y HN 0.451 nan 8.280 nan 0.000 0.455 229 T N 0.917 115.391 114.554 -0.132 0.000 2.919 229 T HA 0.010 4.358 4.350 -0.002 0.000 0.302 229 T C -0.374 174.390 174.700 0.107 0.000 1.031 229 T CA -0.283 61.830 62.100 0.022 0.000 1.127 229 T CB 0.022 68.936 68.868 0.077 0.000 0.952 229 T HN 0.584 nan 8.240 nan 0.000 0.540 230 H N 2.775 121.918 119.070 0.121 0.000 2.982 230 H HA 0.304 4.859 4.556 -0.002 0.000 0.261 230 H C 1.258 176.718 175.328 0.219 0.000 1.603 230 H CA -0.607 55.596 56.048 0.258 0.000 1.398 230 H CB -0.478 29.430 29.762 0.243 0.000 1.693 230 H HN 0.439 nan 8.280 nan 0.000 0.535 231 V N 4.139 124.249 119.914 0.327 0.000 2.225 231 V HA -0.422 3.697 4.120 -0.002 0.000 0.252 231 V C 2.118 178.387 176.094 0.291 0.000 1.055 231 V CA 2.324 64.786 62.300 0.270 0.000 1.032 231 V CB -1.006 30.952 31.823 0.225 0.000 0.655 231 V HN 0.685 nan 8.190 nan 0.000 0.458 232 F N 1.084 121.173 119.950 0.231 0.000 2.106 232 F HA -0.298 4.228 4.527 -0.002 0.000 0.299 232 F C 2.633 178.538 175.800 0.174 0.000 1.082 232 F CA 2.165 60.283 58.000 0.196 0.000 1.244 232 F CB -0.263 38.842 39.000 0.176 0.000 0.997 232 F HN 0.007 nan 8.300 nan 0.000 0.486 233 R N 0.178 120.915 120.500 0.395 0.000 2.096 233 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 233 R C 2.191 178.496 176.300 0.010 0.000 1.127 233 R CA 1.523 57.670 56.100 0.077 0.000 0.968 233 R CB -0.989 29.226 30.300 -0.143 0.000 0.861 233 R HN 0.401 nan 8.270 nan 0.000 0.440 234 L N 0.212 121.470 121.223 0.058 0.000 2.446 234 L HA 0.084 4.422 4.340 -0.002 0.000 0.219 234 L C 2.378 179.299 176.870 0.085 0.000 1.116 234 L CA 0.191 55.062 54.840 0.052 0.000 0.844 234 L CB -0.346 41.729 42.059 0.026 0.000 0.970 234 L HN 0.056 nan 8.230 nan 0.000 0.457 235 K N 1.149 121.533 120.400 -0.026 0.000 2.148 235 K HA -0.318 4.000 4.320 -0.002 0.000 0.213 235 K C 2.059 178.585 176.600 -0.122 0.000 1.050 235 K CA 1.871 58.090 56.287 -0.113 0.000 0.932 235 K CB 0.064 32.379 32.500 -0.309 0.000 0.717 235 K HN 0.034 nan 8.250 nan 0.000 0.462 236 K N -0.016 120.316 120.400 -0.114 0.000 2.063 236 K HA -0.193 4.126 4.320 -0.002 0.000 0.208 236 K C 1.506 178.103 176.600 -0.006 0.000 1.048 236 K CA 1.784 58.029 56.287 -0.070 0.000 0.928 236 K CB -0.566 31.910 32.500 -0.040 0.000 0.713 236 K HN 0.370 nan 8.250 nan 0.000 0.442 237 W N 1.331 122.601 121.300 -0.050 0.000 2.315 237 W HA -0.248 4.410 4.660 -0.003 0.000 0.323 237 W C 1.477 177.958 176.519 -0.063 0.000 1.233 237 W CA 2.040 59.388 57.345 0.006 0.000 1.267 237 W CB -0.617 28.922 29.460 0.131 0.000 1.160 237 W HN 0.045 nan 8.180 nan 0.000 0.474 238 I N 0.534 120.891 120.570 -0.355 0.000 2.103 238 I HA -0.490 3.679 4.170 -0.002 0.000 0.241 238 I C 2.505 178.243 176.117 -0.631 0.000 1.036 238 I CA 2.344 63.255 61.300 -0.649 0.000 1.300 238 I CB -1.039 36.787 38.000 -0.290 0.000 1.010 238 I HN 0.209 nan 8.210 nan 0.000 0.406 239 Q N 0.190 119.751 119.800 -0.399 0.000 2.291 239 Q HA -0.211 4.127 4.340 -0.002 0.000 0.205 239 Q C 2.103 177.882 176.000 -0.370 0.000 0.970 239 Q CA 1.066 56.649 55.803 -0.366 0.000 0.876 239 Q CB -0.059 28.536 28.738 -0.239 0.000 0.935 239 Q HN 0.369 nan 8.270 nan 0.000 0.455 240 K N 0.008 120.194 120.400 -0.357 0.000 2.032 240 K HA -0.165 4.153 4.320 -0.002 0.000 0.209 240 K C 1.943 178.259 176.600 -0.473 0.000 1.048 240 K CA 1.470 57.555 56.287 -0.335 0.000 0.927 240 K CB -0.263 32.101 32.500 -0.227 0.000 0.712 240 K HN 0.034 nan 8.250 nan 0.000 0.441 241 V N 0.908 120.393 119.914 -0.715 0.000 2.239 241 V HA -0.203 3.915 4.120 -0.002 0.000 0.242 241 V C 2.108 177.709 176.094 -0.823 0.000 1.038 241 V CA 1.757 63.571 62.300 -0.809 0.000 1.002 241 V CB -0.554 30.627 31.823 -1.070 0.000 0.641 241 V HN 0.240 nan 8.190 nan 0.000 0.449 242 I N 0.739 120.662 120.570 -1.078 0.000 2.300 242 I HA -0.291 3.878 4.170 -0.002 0.000 0.252 242 I C 2.214 178.012 176.117 -0.531 0.000 1.119 242 I CA 1.653 62.286 61.300 -1.112 0.000 1.384 242 I CB -0.636 36.697 38.000 -1.112 0.000 1.062 242 I HN 0.391 nan 8.210 nan 0.000 0.426 243 D N 0.236 120.369 120.400 -0.446 0.000 2.083 243 D HA -0.160 4.478 4.640 -0.002 0.000 0.199 243 D C 1.746 177.830 176.300 -0.359 0.000 0.980 243 D CA 0.919 54.738 54.000 -0.302 0.000 0.851 243 D CB -0.407 40.253 40.800 -0.234 0.000 0.997 243 D HN 0.209 nan 8.370 nan 0.000 0.449 244 Q N -1.515 117.986 119.800 -0.498 0.000 1.910 244 Q HA -0.295 4.043 4.340 -0.002 0.000 0.230 244 Q C 0.106 175.580 176.000 -0.876 0.000 2.776 244 Q CA 2.879 58.142 55.803 -0.899 0.000 0.431 244 Q CB -0.699 27.310 28.738 -1.215 0.000 0.683 244 Q HN 0.401 nan 8.270 nan 0.000 0.511 245 F N -4.583 115.368 119.950 0.001 0.000 3.918 245 F HA 0.743 5.269 4.527 -0.003 0.000 0.324 245 F C 0.444 176.254 175.800 0.016 0.000 1.247 245 F CA -0.623 57.382 58.000 0.008 0.000 0.926 245 F CB 0.060 39.070 39.000 0.017 0.000 1.731 245 F HN 0.162 nan 8.300 nan 0.000 0.512 246 G N -0.929 108.065 108.800 0.323 0.000 2.816 246 G HA2 0.621 4.580 3.960 -0.002 0.000 0.288 246 G HA3 0.621 4.580 3.960 -0.002 0.000 0.288 246 G C -1.937 173.049 174.900 0.142 0.000 1.334 246 G CA -0.597 44.605 45.100 0.170 0.000 0.978 246 G HN 0.589 nan 8.290 nan 0.000 0.493 247 E N 0.000 120.255 120.200 0.092 0.000 2.725 247 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 247 E CA 0.000 56.447 56.400 0.078 0.000 0.976 247 E CB 0.000 29.742 29.700 0.070 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440