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 2ja8_1_D DATA FIRST_RESID 4 DATA SEQUENCE STSTFQTRRR RLKKVEEEEN AATLQLGQEF QLKQINHQGE EEELIALNLS DATA SEQUENCE EARLVIKEAL VERRRAFKRS QKKXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXTREKEL ESIDVLLEQT TGGNNKDLKN TMQYLTNFSR DATA SEQUENCE FRDQETVGAV IQLLKSTGLH PFEVAQLGSL ACDTADEAKT LIPSLNNKIS DATA SEQUENCE DDELERILKE LSNLETLY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.603 174.600 0.006 0.000 1.055 4 S CA 0.000 58.201 58.200 0.002 0.000 1.107 4 S CB 0.000 63.200 63.200 0.001 0.000 0.593 5 T N 2.078 116.634 114.554 0.004 0.000 3.856 5 T HA 0.366 4.716 4.350 -0.000 0.000 0.163 5 T C -0.428 174.276 174.700 0.007 0.000 0.503 5 T CA 0.349 62.455 62.100 0.009 0.000 0.915 5 T CB -0.742 68.138 68.868 0.020 0.000 1.363 5 T HN 1.425 nan 8.240 nan 0.000 0.523 6 S N 1.832 117.527 115.700 -0.008 0.000 2.540 6 S HA 0.312 4.782 4.470 -0.000 0.000 0.272 6 S C 0.510 175.109 174.600 -0.002 0.000 1.357 6 S CA 0.200 58.389 58.200 -0.020 0.000 1.011 6 S CB 0.912 64.084 63.200 -0.047 0.000 0.852 6 S HN 0.824 nan 8.310 nan 0.000 0.535 7 T N 0.935 115.485 114.554 -0.006 0.000 2.930 7 T HA 0.357 4.707 4.350 -0.000 0.000 0.313 7 T C -0.259 174.487 174.700 0.077 0.000 1.019 7 T CA -0.726 61.399 62.100 0.042 0.000 1.004 7 T CB -0.634 68.241 68.868 0.011 0.000 0.987 7 T HN 0.514 nan 8.240 nan 0.000 0.456 8 F N 3.980 123.929 119.950 -0.002 0.000 2.213 8 F HA -0.064 4.463 4.527 0.000 0.000 0.132 8 F C 0.842 176.636 175.800 -0.010 0.000 1.142 8 F CA 1.351 59.353 58.000 0.003 0.000 0.709 8 F CB -0.235 38.779 39.000 0.022 0.000 0.527 8 F HN 0.646 nan 8.300 nan 0.000 0.775 9 Q N 0.711 120.548 119.800 0.061 0.000 0.000 9 Q HA 0.048 4.388 4.340 -0.000 0.000 0.000 9 Q C -0.341 175.652 176.000 -0.012 0.000 0.000 9 Q CA -0.141 55.688 55.803 0.043 0.000 0.000 9 Q CB 0.293 29.062 28.738 0.051 0.000 0.000 9 Q HN 0.078 nan 8.270 nan 0.000 0.000 10 T N 3.737 118.273 114.554 -0.030 0.000 3.121 10 T HA 0.206 4.556 4.350 -0.000 0.000 0.256 10 T C -0.197 174.488 174.700 -0.025 0.000 0.942 10 T CA -0.092 61.985 62.100 -0.038 0.000 1.158 10 T CB -0.212 68.628 68.868 -0.048 0.000 0.963 10 T HN 0.253 nan 8.240 nan 0.000 0.660 11 R N 4.025 124.510 120.500 -0.025 0.000 2.288 11 R HA 0.118 4.458 4.340 -0.000 0.000 0.330 11 R C 0.690 176.976 176.300 -0.022 0.000 1.069 11 R CA -0.335 55.752 56.100 -0.022 0.000 0.941 11 R CB 0.111 30.395 30.300 -0.027 0.000 0.998 11 R HN 0.617 nan 8.270 nan 0.000 0.452 12 R N 4.061 124.551 120.500 -0.018 0.000 2.630 12 R HA -0.073 4.267 4.340 -0.000 0.000 0.286 12 R C -0.444 175.847 176.300 -0.016 0.000 1.391 12 R CA -0.161 55.929 56.100 -0.017 0.000 1.027 12 R CB 0.011 30.303 30.300 -0.013 0.000 1.099 12 R HN 0.307 nan 8.270 nan 0.000 0.525 13 R N 3.185 123.675 120.500 -0.017 0.000 2.309 13 R HA 0.107 4.447 4.340 -0.000 0.000 0.331 13 R C -0.481 175.811 176.300 -0.014 0.000 1.116 13 R CA -0.122 55.968 56.100 -0.016 0.000 0.970 13 R CB 0.208 30.497 30.300 -0.018 0.000 1.024 13 R HN 0.341 nan 8.270 nan 0.000 0.472 14 R N 3.527 124.020 120.500 -0.012 0.000 3.171 14 R HA 0.137 4.477 4.340 -0.000 0.000 0.241 14 R C 0.120 176.414 176.300 -0.010 0.000 1.421 14 R CA -0.402 55.692 56.100 -0.010 0.000 1.444 14 R CB 0.120 30.414 30.300 -0.009 0.000 1.247 14 R HN 0.664 nan 8.270 nan 0.000 0.636 15 L N 1.237 122.455 121.223 -0.010 0.000 3.363 15 L HA -0.400 3.940 4.340 -0.000 0.000 0.346 15 L C 0.162 177.027 176.870 -0.009 0.000 3.762 15 L CA 2.343 57.178 54.840 -0.009 0.000 1.796 15 L CB -0.625 41.429 42.059 -0.008 0.000 3.000 15 L HN 0.562 nan 8.230 nan 0.000 0.779 16 K N 1.174 121.569 120.400 -0.009 0.000 2.480 16 K HA 0.148 4.468 4.320 -0.000 0.000 0.241 16 K C -0.108 176.486 176.600 -0.009 0.000 1.261 16 K CA -0.184 56.098 56.287 -0.008 0.000 1.193 16 K CB 0.016 32.512 32.500 -0.007 0.000 1.598 16 K HN 0.272 nan 8.250 nan 0.000 0.278 17 K N 1.627 122.021 120.400 -0.010 0.000 2.054 17 K HA 0.083 4.403 4.320 -0.000 0.000 0.242 17 K C -1.025 175.569 176.600 -0.010 0.000 1.157 17 K CA -0.108 56.172 56.287 -0.011 0.000 1.079 17 K CB 0.370 32.863 32.500 -0.012 0.000 1.331 17 K HN 0.392 nan 8.250 nan 0.000 0.317 18 V N 4.247 124.155 119.914 -0.010 0.000 2.614 18 V HA 0.345 4.465 4.120 -0.000 0.000 0.281 18 V C -1.009 175.080 176.094 -0.009 0.000 1.031 18 V CA -0.112 62.183 62.300 -0.009 0.000 0.899 18 V CB 1.151 32.970 31.823 -0.007 0.000 1.037 18 V HN 0.836 nan 8.190 nan 0.000 0.456 19 E N 3.854 124.048 120.200 -0.010 0.000 1.989 19 E HA -0.025 4.325 4.350 -0.000 0.000 0.143 19 E C -0.515 176.079 176.600 -0.011 0.000 0.782 19 E CA -0.354 56.041 56.400 -0.010 0.000 1.299 19 E CB -0.600 29.094 29.700 -0.011 0.000 2.295 19 E HN 0.565 nan 8.360 nan 0.000 0.568 20 E N 4.047 124.240 120.200 -0.011 0.000 2.070 20 E HA -0.048 4.302 4.350 -0.000 0.000 0.249 20 E C 0.873 177.468 176.600 -0.009 0.000 1.247 20 E CA 0.612 57.006 56.400 -0.011 0.000 1.009 20 E CB -0.174 29.521 29.700 -0.009 0.000 1.093 20 E HN 0.444 nan 8.360 nan 0.000 0.443 21 E N 2.606 122.799 120.200 -0.011 0.000 2.494 21 E HA -0.128 4.222 4.350 -0.000 0.000 0.262 21 E C 0.480 177.075 176.600 -0.009 0.000 1.294 21 E CA -0.021 56.373 56.400 -0.010 0.000 1.062 21 E CB 0.470 30.162 29.700 -0.013 0.000 0.982 21 E HN 0.291 nan 8.360 nan 0.000 0.495 22 E N 0.742 120.936 120.200 -0.010 0.000 2.312 22 E HA 0.227 4.577 4.350 -0.000 0.000 0.259 22 E C -0.442 176.150 176.600 -0.013 0.000 1.122 22 E CA -0.662 55.732 56.400 -0.009 0.000 0.922 22 E CB 0.236 29.931 29.700 -0.009 0.000 1.109 22 E HN 0.425 nan 8.360 nan 0.000 0.442 23 N N -0.186 118.505 118.700 -0.015 0.000 2.518 23 N HA 0.507 5.247 4.740 -0.000 0.000 0.254 23 N C -1.155 174.333 175.510 -0.035 0.000 0.979 23 N CA -0.361 52.673 53.050 -0.027 0.000 0.930 23 N CB 1.648 40.122 38.487 -0.021 0.000 1.152 23 N HN 0.605 nan 8.380 nan 0.000 0.505 24 A N 0.761 123.554 122.820 -0.044 0.000 2.566 24 A HA 0.755 5.075 4.320 -0.000 0.000 0.292 24 A C -0.331 177.229 177.584 -0.039 0.000 1.112 24 A CA -0.709 51.310 52.037 -0.030 0.000 0.707 24 A CB 1.084 20.076 19.000 -0.012 0.000 1.302 24 A HN 0.497 nan 8.150 nan 0.000 0.409 25 A N 0.703 123.526 122.820 0.006 0.000 2.958 25 A HA 0.457 4.777 4.320 -0.000 0.000 0.247 25 A C 0.503 178.113 177.584 0.043 0.000 1.679 25 A CA 0.735 52.806 52.037 0.056 0.000 1.345 25 A CB -1.296 17.788 19.000 0.140 0.000 1.013 25 A HN 0.733 nan 8.150 nan 0.000 0.641 26 T N 0.315 114.868 114.554 -0.001 0.000 3.228 26 T HA 0.279 4.629 4.350 -0.000 0.000 0.278 26 T C 0.672 175.347 174.700 -0.042 0.000 1.014 26 T CA -0.327 61.767 62.100 -0.010 0.000 0.904 26 T CB -0.590 68.269 68.868 -0.016 0.000 1.110 26 T HN 0.543 nan 8.240 nan 0.000 0.541 27 L N 0.722 121.917 121.223 -0.048 0.000 3.858 27 L HA -0.233 4.107 4.340 -0.000 0.000 0.425 27 L C 0.314 177.090 176.870 -0.156 0.000 1.177 27 L CA 0.794 55.554 54.840 -0.133 0.000 0.943 27 L CB -1.416 40.511 42.059 -0.219 0.000 1.861 27 L HN 0.494 nan 8.230 nan 0.000 0.985 28 Q N 1.025 120.764 119.800 -0.101 0.000 2.636 28 Q HA 0.476 4.816 4.340 -0.000 0.000 0.233 28 Q C -0.152 175.813 176.000 -0.058 0.000 1.143 28 Q CA -0.243 55.518 55.803 -0.070 0.000 0.969 28 Q CB 0.857 29.567 28.738 -0.047 0.000 1.185 28 Q HN 0.431 nan 8.270 nan 0.000 0.546 29 L N -0.054 121.146 121.223 -0.038 0.000 2.399 29 L HA 0.518 4.858 4.340 -0.000 0.000 0.265 29 L C 1.156 178.080 176.870 0.089 0.000 1.089 29 L CA -0.857 53.999 54.840 0.026 0.000 0.802 29 L CB 0.428 42.528 42.059 0.069 0.000 1.180 29 L HN 0.468 nan 8.230 nan 0.000 0.454 30 G N 0.213 109.100 108.800 0.146 0.000 2.818 30 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.235 30 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.235 30 G C 0.568 175.439 174.900 -0.049 0.000 1.244 30 G CA -0.137 44.992 45.100 0.048 0.000 0.853 30 G HN 0.864 nan 8.290 nan 0.000 0.596 31 Q N -0.208 119.537 119.800 -0.091 0.000 2.248 31 Q HA -0.158 4.182 4.340 -0.000 0.000 0.208 31 Q C 2.072 177.943 176.000 -0.215 0.000 0.984 31 Q CA 1.547 57.284 55.803 -0.109 0.000 0.875 31 Q CB 0.012 28.698 28.738 -0.087 0.000 0.910 31 Q HN 0.703 nan 8.270 nan 0.000 0.433 32 E N -0.385 119.559 120.200 -0.427 0.000 2.515 32 E HA -0.075 4.275 4.350 -0.000 0.000 0.201 32 E C -0.413 175.508 176.600 -1.130 0.000 1.071 32 E CA 0.589 56.527 56.400 -0.769 0.000 0.880 32 E CB 0.178 29.283 29.700 -0.992 0.000 0.828 32 E HN 0.287 nan 8.360 nan 0.000 0.540 33 F N -0.086 119.870 119.950 0.010 0.000 2.619 33 F HA 0.268 4.795 4.527 -0.000 0.000 0.382 33 F C 0.256 176.077 175.800 0.036 0.000 1.466 33 F CA -0.840 57.172 58.000 0.021 0.000 1.137 33 F CB 0.337 39.340 39.000 0.004 0.000 1.205 33 F HN -0.240 nan 8.300 nan 0.000 0.525 34 Q N 0.430 120.288 119.800 0.095 0.000 2.471 34 Q HA 0.143 4.483 4.340 -0.000 0.000 0.223 34 Q C 1.167 177.250 176.000 0.139 0.000 1.045 34 Q CA -0.478 55.376 55.803 0.086 0.000 0.956 34 Q CB 1.273 30.031 28.738 0.033 0.000 1.249 34 Q HN 0.375 nan 8.270 nan 0.000 0.549 35 L N 0.799 122.103 121.223 0.136 0.000 2.291 35 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 35 L C 0.037 176.969 176.870 0.102 0.000 1.120 35 L CA 1.677 56.620 54.840 0.172 0.000 0.799 35 L CB 0.112 42.282 42.059 0.185 0.000 0.925 35 L HN 0.395 nan 8.230 nan 0.000 0.446 36 K N 1.520 121.962 120.400 0.069 0.000 2.291 36 K HA 0.218 4.538 4.320 -0.000 0.000 0.242 36 K C -0.354 176.267 176.600 0.035 0.000 1.098 36 K CA -0.189 56.124 56.287 0.044 0.000 1.036 36 K CB 0.390 32.909 32.500 0.031 0.000 1.655 36 K HN 0.392 nan 8.250 nan 0.000 0.432 37 Q N 1.507 121.330 119.800 0.038 0.000 2.194 37 Q HA 0.565 4.905 4.340 -0.000 0.000 0.245 37 Q C -0.517 175.488 176.000 0.007 0.000 0.993 37 Q CA -0.911 54.909 55.803 0.029 0.000 0.930 37 Q CB 1.234 29.998 28.738 0.043 0.000 1.238 37 Q HN 0.286 nan 8.270 nan 0.000 0.486 38 I N 1.541 122.113 120.570 0.003 0.000 2.404 38 I HA 0.316 4.486 4.170 -0.000 0.000 0.293 38 I C -0.536 175.444 176.117 -0.228 0.000 0.992 38 I CA -0.989 60.276 61.300 -0.059 0.000 1.149 38 I CB 1.720 39.739 38.000 0.032 0.000 1.315 38 I HN 0.714 nan 8.210 nan 0.000 0.446 39 N N 3.924 122.442 118.700 -0.304 0.000 2.513 39 N HA 0.059 4.799 4.740 -0.000 0.000 0.274 39 N C 1.462 176.463 175.510 -0.849 0.000 1.189 39 N CA -0.208 52.606 53.050 -0.394 0.000 0.975 39 N CB 0.687 39.042 38.487 -0.220 0.000 1.157 39 N HN 0.612 nan 8.380 nan 0.000 0.465 40 H N 2.007 120.555 119.070 -0.869 0.000 2.289 40 H HA -0.188 4.368 4.556 -0.000 0.000 0.296 40 H C 0.702 175.810 175.328 -0.368 0.000 1.091 40 H CA 1.968 57.461 56.048 -0.926 0.000 1.274 40 H CB -0.425 29.223 29.762 -0.191 0.000 1.364 40 H HN 0.719 nan 8.280 nan 0.000 0.490 41 Q N 0.657 119.710 119.800 -1.245 0.000 2.389 41 Q HA -0.075 4.265 4.340 -0.000 0.000 0.213 41 Q C 1.477 177.300 176.000 -0.296 0.000 0.989 41 Q CA 1.267 56.637 55.803 -0.722 0.000 0.891 41 Q CB -0.095 28.290 28.738 -0.588 0.000 0.923 41 Q HN 0.908 nan 8.270 nan 0.000 0.455 42 G N -0.092 108.534 108.800 -0.291 0.000 2.195 42 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.224 42 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.224 42 G C -0.138 174.702 174.900 -0.101 0.000 0.990 42 G CA 0.046 45.091 45.100 -0.092 0.000 0.639 42 G HN 0.363 nan 8.290 nan 0.000 0.514 43 E N 0.585 120.691 120.200 -0.156 0.000 2.405 43 E HA 0.501 4.851 4.350 -0.000 0.000 0.253 43 E C 0.296 176.841 176.600 -0.092 0.000 1.257 43 E CA -0.303 56.034 56.400 -0.104 0.000 0.960 43 E CB 0.710 30.347 29.700 -0.106 0.000 1.077 43 E HN 0.554 nan 8.360 nan 0.000 0.512 44 E N 0.553 120.720 120.200 -0.055 0.000 2.254 44 E HA 0.371 4.721 4.350 -0.000 0.000 0.261 44 E C -0.473 176.106 176.600 -0.036 0.000 1.051 44 E CA -0.436 55.943 56.400 -0.036 0.000 0.902 44 E CB 1.360 31.051 29.700 -0.016 0.000 1.168 44 E HN 0.334 nan 8.360 nan 0.000 0.423 45 E N 0.478 120.667 120.200 -0.019 0.000 2.431 45 E HA 0.058 4.408 4.350 -0.000 0.000 0.287 45 E C -1.468 175.137 176.600 0.010 0.000 1.032 45 E CA -0.304 56.089 56.400 -0.011 0.000 0.839 45 E CB 1.466 31.151 29.700 -0.025 0.000 1.218 45 E HN 0.405 nan 8.360 nan 0.000 0.424 46 E N 2.340 122.549 120.200 0.015 0.000 2.404 46 E HA 0.071 4.421 4.350 -0.000 0.000 0.261 46 E C 0.209 176.831 176.600 0.037 0.000 1.074 46 E CA -0.400 56.019 56.400 0.030 0.000 0.917 46 E CB 0.689 30.401 29.700 0.020 0.000 0.965 46 E HN 0.298 nan 8.360 nan 0.000 0.433 47 L N 2.826 124.087 121.223 0.063 0.000 2.489 47 L HA -0.028 4.312 4.340 -0.000 0.000 0.285 47 L C -0.177 176.718 176.870 0.041 0.000 1.259 47 L CA 0.816 55.706 54.840 0.082 0.000 0.828 47 L CB 0.294 42.427 42.059 0.124 0.000 1.094 47 L HN 0.508 nan 8.230 nan 0.000 0.524 48 I N 3.350 123.949 120.570 0.049 0.000 2.437 48 I HA 0.258 4.428 4.170 -0.000 0.000 0.279 48 I C 0.201 176.325 176.117 0.012 0.000 1.028 48 I CA -0.513 60.799 61.300 0.020 0.000 1.142 48 I CB 0.853 38.867 38.000 0.024 0.000 1.266 48 I HN 0.589 nan 8.210 nan 0.000 0.461 49 A N 8.068 130.880 122.820 -0.013 0.000 2.260 49 A HA 0.723 5.043 4.320 -0.000 0.000 0.308 49 A C -0.427 177.142 177.584 -0.025 0.000 1.254 49 A CA -0.409 51.620 52.037 -0.013 0.000 0.874 49 A CB 0.625 19.599 19.000 -0.043 0.000 1.153 49 A HN 0.678 nan 8.150 nan 0.000 0.527 50 L N 3.285 124.501 121.223 -0.012 0.000 2.305 50 L HA 0.306 4.646 4.340 -0.000 0.000 0.284 50 L C -0.283 176.580 176.870 -0.011 0.000 1.013 50 L CA -0.852 53.981 54.840 -0.012 0.000 0.819 50 L CB 1.579 43.640 42.059 0.003 0.000 1.227 50 L HN 0.960 nan 8.230 nan 0.000 0.417 51 N N 3.624 122.313 118.700 -0.018 0.000 2.524 51 N HA 0.439 5.179 4.740 -0.000 0.000 0.283 51 N C -0.136 175.402 175.510 0.047 0.000 1.142 51 N CA -0.716 52.334 53.050 -0.001 0.000 0.984 51 N CB 0.916 39.398 38.487 -0.008 0.000 1.155 51 N HN 0.397 nan 8.380 nan 0.000 0.467 52 L N 0.586 121.854 121.223 0.074 0.000 2.456 52 L HA -0.220 4.120 4.340 -0.000 0.000 0.291 52 L C 1.359 178.304 176.870 0.125 0.000 1.299 52 L CA 1.152 56.051 54.840 0.099 0.000 0.822 52 L CB -0.143 41.965 42.059 0.082 0.000 1.070 52 L HN 1.123 nan 8.230 nan 0.000 0.576 53 S N -2.268 113.507 115.700 0.126 0.000 2.370 53 S HA -0.416 4.054 4.470 -0.000 0.000 0.233 53 S C 1.270 175.954 174.600 0.139 0.000 1.258 53 S CA 1.742 60.041 58.200 0.165 0.000 1.695 53 S CB -1.295 62.072 63.200 0.279 0.000 2.249 53 S HN 0.924 nan 8.310 nan 0.000 0.639 54 E N 1.643 121.899 120.200 0.093 0.000 2.250 54 E HA 0.333 4.683 4.350 -0.000 0.000 0.192 54 E C 2.136 178.753 176.600 0.029 0.000 0.986 54 E CA 0.634 57.050 56.400 0.028 0.000 0.849 54 E CB -0.366 29.321 29.700 -0.021 0.000 0.797 54 E HN 0.808 nan 8.360 nan 0.000 0.482 55 A N 1.641 124.488 122.820 0.045 0.000 1.874 55 A HA -0.077 4.243 4.320 -0.000 0.000 0.214 55 A C 2.201 179.812 177.584 0.046 0.000 1.189 55 A CA 1.076 53.137 52.037 0.041 0.000 0.615 55 A CB -0.492 18.539 19.000 0.051 0.000 0.830 55 A HN 0.194 nan 8.150 nan 0.000 0.443 56 R N -0.168 120.370 120.500 0.064 0.000 2.133 56 R HA -0.171 4.169 4.340 -0.000 0.000 0.247 56 R C 1.789 178.117 176.300 0.046 0.000 1.151 56 R CA 1.845 57.983 56.100 0.063 0.000 0.971 56 R CB -0.405 29.942 30.300 0.078 0.000 0.866 56 R HN 0.549 nan 8.270 nan 0.000 0.447 57 L N -0.271 120.978 121.223 0.043 0.000 2.131 57 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 57 L C 2.386 179.266 176.870 0.016 0.000 1.087 57 L CA 0.643 55.500 54.840 0.029 0.000 0.767 57 L CB -0.249 41.827 42.059 0.027 0.000 0.917 57 L HN 0.088 nan 8.230 nan 0.000 0.441 58 V N 0.196 120.118 119.914 0.014 0.000 2.358 58 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 58 V C 2.326 178.423 176.094 0.005 0.000 1.047 58 V CA 1.583 63.887 62.300 0.007 0.000 1.035 58 V CB -0.241 31.585 31.823 0.006 0.000 0.658 58 V HN 0.265 nan 8.190 nan 0.000 0.452 59 I N 0.060 120.636 120.570 0.010 0.000 2.072 59 I HA -0.289 3.881 4.170 -0.000 0.000 0.235 59 I C 2.644 178.759 176.117 -0.002 0.000 1.058 59 I CA 2.163 63.465 61.300 0.004 0.000 1.320 59 I CB -0.542 37.466 38.000 0.013 0.000 1.047 59 I HN 0.271 nan 8.210 nan 0.000 0.397 60 K N 1.162 121.565 120.400 0.005 0.000 2.071 60 K HA -0.337 3.983 4.320 -0.000 0.000 0.217 60 K C 2.076 178.671 176.600 -0.007 0.000 1.054 60 K CA 2.385 58.672 56.287 -0.000 0.000 0.937 60 K CB -0.362 32.143 32.500 0.008 0.000 0.719 60 K HN 0.300 nan 8.250 nan 0.000 0.454 61 E N -0.653 119.545 120.200 -0.003 0.000 2.171 61 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 61 E C 1.633 178.226 176.600 -0.013 0.000 0.997 61 E CA 1.243 57.639 56.400 -0.006 0.000 0.810 61 E CB -0.058 29.640 29.700 -0.002 0.000 0.738 61 E HN 0.536 nan 8.360 nan 0.000 0.467 62 A N 0.375 123.184 122.820 -0.017 0.000 1.956 62 A HA 0.019 4.339 4.320 -0.000 0.000 0.212 62 A C 2.043 179.599 177.584 -0.046 0.000 1.188 62 A CA 0.003 52.024 52.037 -0.027 0.000 0.675 62 A CB -0.200 18.786 19.000 -0.024 0.000 0.845 62 A HN 0.223 nan 8.150 nan 0.000 0.455 63 L N 0.185 121.379 121.223 -0.049 0.000 2.191 63 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 63 L C 2.409 179.234 176.870 -0.075 0.000 1.103 63 L CA 1.358 56.153 54.840 -0.074 0.000 0.769 63 L CB -0.637 41.389 42.059 -0.054 0.000 0.908 63 L HN 0.267 nan 8.230 nan 0.000 0.438 64 V N -0.353 119.534 119.914 -0.045 0.000 2.249 64 V HA -0.211 3.909 4.120 -0.000 0.000 0.239 64 V C 2.054 178.130 176.094 -0.030 0.000 1.038 64 V CA 1.193 63.474 62.300 -0.032 0.000 1.005 64 V CB -0.386 31.427 31.823 -0.016 0.000 0.646 64 V HN 0.351 nan 8.190 nan 0.000 0.455 65 E N -0.507 119.680 120.200 -0.021 0.000 2.501 65 E HA -0.224 4.126 4.350 -0.000 0.000 0.203 65 E C 2.139 178.731 176.600 -0.013 0.000 1.072 65 E CA 0.424 56.818 56.400 -0.009 0.000 0.885 65 E CB -0.047 29.651 29.700 -0.004 0.000 0.813 65 E HN 0.355 nan 8.360 nan 0.000 0.556 66 R N 0.386 120.853 120.500 -0.055 0.000 2.074 66 R HA 0.040 4.380 4.340 -0.000 0.000 0.218 66 R C 2.281 178.528 176.300 -0.088 0.000 1.137 66 R CA 0.211 56.248 56.100 -0.105 0.000 0.998 66 R CB 0.024 30.182 30.300 -0.236 0.000 0.895 66 R HN -0.042 nan 8.270 nan 0.000 0.442 67 R N 0.755 121.194 120.500 -0.102 0.000 2.211 67 R HA -0.146 4.194 4.340 -0.000 0.000 0.240 67 R C 1.883 178.240 176.300 0.094 0.000 1.144 67 R CA 1.490 57.585 56.100 -0.008 0.000 0.992 67 R CB -0.011 30.280 30.300 -0.015 0.000 0.869 67 R HN 0.253 nan 8.270 nan 0.000 0.462 68 R N -0.498 120.041 120.500 0.064 0.000 2.052 68 R HA 0.015 4.355 4.340 -0.000 0.000 0.226 68 R C 2.080 178.441 176.300 0.101 0.000 1.145 68 R CA 1.251 57.393 56.100 0.070 0.000 0.952 68 R CB -0.243 30.081 30.300 0.040 0.000 0.847 68 R HN 0.144 nan 8.270 nan 0.000 0.431 69 A N -0.122 122.767 122.820 0.114 0.000 2.239 69 A HA -0.046 4.274 4.320 -0.000 0.000 0.209 69 A C 1.067 178.780 177.584 0.214 0.000 1.171 69 A CA 0.565 52.678 52.037 0.127 0.000 0.768 69 A CB -0.281 18.783 19.000 0.107 0.000 0.790 69 A HN 0.236 nan 8.150 nan 0.000 0.478 70 F N -0.580 119.372 119.950 0.003 0.000 2.693 70 F HA 0.306 4.833 4.527 -0.000 0.000 0.303 70 F C 1.534 177.336 175.800 0.003 0.000 1.097 70 F CA 0.445 58.447 58.000 0.003 0.000 1.330 70 F CB 0.370 39.372 39.000 0.004 0.000 1.067 70 F HN 0.131 nan 8.300 nan 0.000 0.565 71 K N -1.373 119.099 120.400 0.119 0.000 2.529 71 K HA 0.181 4.501 4.320 -0.000 0.000 0.215 71 K C 1.773 178.389 176.600 0.026 0.000 1.286 71 K CA -0.086 56.233 56.287 0.054 0.000 0.997 71 K CB 0.747 33.288 32.500 0.067 0.000 1.063 71 K HN 0.049 nan 8.250 nan 0.000 0.590 72 R N 0.776 121.295 120.500 0.031 0.000 2.092 72 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 72 R C 2.232 178.530 176.300 -0.002 0.000 1.119 72 R CA 1.937 58.047 56.100 0.017 0.000 0.970 72 R CB -0.105 30.210 30.300 0.024 0.000 0.864 72 R HN 0.095 nan 8.270 nan 0.000 0.440 73 S N 0.023 115.713 115.700 -0.018 0.000 2.478 73 S HA -0.084 4.386 4.470 -0.000 0.000 0.222 73 S C 1.946 176.507 174.600 -0.065 0.000 1.008 73 S CA 0.272 58.443 58.200 -0.049 0.000 0.928 73 S CB 0.156 63.307 63.200 -0.082 0.000 0.781 73 S HN 0.093 nan 8.310 nan 0.000 0.518 74 Q N 2.302 122.065 119.800 -0.061 0.000 2.077 74 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 74 Q C 1.895 177.873 176.000 -0.037 0.000 0.989 74 Q CA 1.964 57.732 55.803 -0.058 0.000 0.853 74 Q CB -0.522 28.200 28.738 -0.026 0.000 0.907 74 Q HN 0.660 nan 8.270 nan 0.000 0.418 75 K N -0.288 120.098 120.400 -0.022 0.000 2.074 75 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 75 K C 0.979 177.566 176.600 -0.021 0.000 1.048 75 K CA 1.316 57.593 56.287 -0.016 0.000 0.926 75 K CB -0.036 32.459 32.500 -0.009 0.000 0.713 75 K HN 0.094 nan 8.250 nan 0.000 0.444 119 R N 1.639 121.929 120.500 -0.350 0.000 3.788 119 R HA -0.371 3.969 4.340 -0.000 0.000 0.437 119 R C 1.316 177.535 176.300 -0.135 0.000 0.259 119 R CA 2.765 58.676 56.100 -0.313 0.000 1.341 119 R CB -1.175 28.884 30.300 -0.401 0.000 0.893 119 R HN 0.508 nan 8.270 nan 0.000 0.578 120 E N 0.388 120.528 120.200 -0.100 0.000 2.267 120 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 120 E C 1.608 178.179 176.600 -0.048 0.000 0.998 120 E CA 1.502 57.871 56.400 -0.052 0.000 0.830 120 E CB 0.020 29.695 29.700 -0.040 0.000 0.751 120 E HN 0.398 nan 8.360 nan 0.000 0.491 121 K N -0.008 120.352 120.400 -0.066 0.000 2.228 121 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 121 K C 1.855 178.430 176.600 -0.042 0.000 1.051 121 K CA 0.700 56.956 56.287 -0.051 0.000 0.960 121 K CB 0.107 32.572 32.500 -0.060 0.000 0.743 121 K HN 0.104 nan 8.250 nan 0.000 0.458 122 E N 0.679 120.850 120.200 -0.049 0.000 2.299 122 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 122 E C 1.791 178.383 176.600 -0.012 0.000 0.998 122 E CA 0.049 56.431 56.400 -0.030 0.000 0.851 122 E CB 0.249 29.928 29.700 -0.034 0.000 0.795 122 E HN 0.187 nan 8.360 nan 0.000 0.492 123 L N 0.717 121.934 121.223 -0.010 0.000 2.012 123 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 123 L C 2.588 179.460 176.870 0.004 0.000 1.073 123 L CA 1.453 56.296 54.840 0.005 0.000 0.748 123 L CB -0.418 41.646 42.059 0.008 0.000 0.891 123 L HN 0.203 nan 8.230 nan 0.000 0.431 124 E N 0.056 120.254 120.200 -0.003 0.000 2.106 124 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 124 E C 2.285 178.884 176.600 -0.002 0.000 0.984 124 E CA 1.391 57.790 56.400 -0.002 0.000 0.806 124 E CB 0.105 29.802 29.700 -0.005 0.000 0.750 124 E HN 0.493 nan 8.360 nan 0.000 0.458 125 S N -0.028 115.668 115.700 -0.006 0.000 2.447 125 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 125 S C 1.924 176.523 174.600 -0.003 0.000 1.006 125 S CA 0.583 58.779 58.200 -0.006 0.000 0.957 125 S CB -0.156 63.038 63.200 -0.011 0.000 0.773 125 S HN 0.259 nan 8.310 nan 0.000 0.507 126 I N 1.218 121.789 120.570 0.001 0.000 2.628 126 I HA -0.032 4.138 4.170 -0.000 0.000 0.255 126 I C 1.935 178.054 176.117 0.004 0.000 1.119 126 I CA 0.799 62.101 61.300 0.003 0.000 1.448 126 I CB -0.250 37.757 38.000 0.011 0.000 1.133 126 I HN 0.164 nan 8.210 nan 0.000 0.438 127 D N 0.726 121.130 120.400 0.007 0.000 2.191 127 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 127 D C 2.216 178.518 176.300 0.004 0.000 1.003 127 D CA 1.217 55.221 54.000 0.008 0.000 0.867 127 D CB -0.213 40.593 40.800 0.009 0.000 0.926 127 D HN 0.119 nan 8.370 nan 0.000 0.450 128 V N 0.582 120.498 119.914 0.003 0.000 2.307 128 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 128 V C 2.390 178.483 176.094 -0.002 0.000 1.045 128 V CA 0.954 63.256 62.300 0.003 0.000 1.024 128 V CB -0.410 31.415 31.823 0.003 0.000 0.651 128 V HN 0.173 nan 8.190 nan 0.000 0.449 129 L N -0.559 120.660 121.223 -0.007 0.000 2.263 129 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 129 L C 1.931 178.783 176.870 -0.030 0.000 1.111 129 L CA 1.812 56.640 54.840 -0.019 0.000 0.773 129 L CB -0.508 41.539 42.059 -0.019 0.000 0.906 129 L HN 0.218 nan 8.230 nan 0.000 0.439 130 L N -1.077 120.135 121.223 -0.019 0.000 2.056 130 L HA -0.064 4.276 4.340 -0.000 0.000 0.202 130 L C 1.693 178.554 176.870 -0.015 0.000 1.086 130 L CA 0.655 55.482 54.840 -0.021 0.000 0.758 130 L CB -0.577 41.477 42.059 -0.008 0.000 0.912 130 L HN 0.120 nan 8.230 nan 0.000 0.446 131 E N 0.580 120.780 120.200 -0.001 0.000 2.412 131 E HA -0.176 4.174 4.350 -0.000 0.000 0.207 131 E C 0.904 177.514 176.600 0.017 0.000 1.252 131 E CA 0.207 56.613 56.400 0.010 0.000 1.004 131 E CB -0.019 29.688 29.700 0.013 0.000 1.027 131 E HN 0.531 nan 8.360 nan 0.000 0.517 132 Q N -1.759 118.044 119.800 0.006 0.000 2.485 132 Q HA 0.002 4.342 4.340 -0.000 0.000 0.228 132 Q C 1.493 177.482 176.000 -0.019 0.000 0.763 132 Q CA 0.963 56.779 55.803 0.022 0.000 0.959 132 Q CB 0.898 29.645 28.738 0.015 0.000 1.314 132 Q HN 0.332 nan 8.270 nan 0.000 0.508 133 T N -1.736 112.748 114.554 -0.117 0.000 3.091 133 T HA 0.274 4.624 4.350 -0.000 0.000 0.277 133 T C 0.583 175.150 174.700 -0.222 0.000 0.996 133 T CA -0.129 61.783 62.100 -0.313 0.000 0.897 133 T CB 0.612 69.256 68.868 -0.374 0.000 1.109 133 T HN -0.139 nan 8.240 nan 0.000 0.534 134 T N 0.640 115.136 114.554 -0.097 0.000 2.937 134 T HA 0.590 4.940 4.350 -0.000 0.000 0.283 134 T C 1.460 176.152 174.700 -0.013 0.000 1.012 134 T CA -0.224 61.843 62.100 -0.054 0.000 0.997 134 T CB 1.398 70.246 68.868 -0.033 0.000 1.136 134 T HN 0.178 nan 8.240 nan 0.000 0.551 135 G N -0.877 107.922 108.800 -0.002 0.000 2.813 135 G HA2 0.328 4.288 3.960 -0.000 0.000 0.209 135 G HA3 0.328 4.288 3.960 -0.000 0.000 0.209 135 G C 1.334 176.244 174.900 0.017 0.000 1.150 135 G CA 0.513 45.623 45.100 0.017 0.000 0.785 135 G HN 1.231 nan 8.290 nan 0.000 0.535 136 G N 1.276 110.082 108.800 0.010 0.000 2.530 136 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.247 136 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.247 136 G C 1.183 176.090 174.900 0.011 0.000 1.067 136 G CA 0.955 46.062 45.100 0.012 0.000 0.650 136 G HN 0.831 nan 8.290 nan 0.000 0.531 137 N N 0.308 119.015 118.700 0.012 0.000 2.268 137 N HA 0.070 4.810 4.740 -0.000 0.000 0.204 137 N C 0.601 176.115 175.510 0.008 0.000 1.124 137 N CA 0.073 53.129 53.050 0.010 0.000 0.838 137 N CB 0.074 38.568 38.487 0.012 0.000 0.994 137 N HN 0.321 nan 8.380 nan 0.000 0.489 138 N N 2.366 121.069 118.700 0.006 0.000 3.250 138 N HA 0.008 4.748 4.740 -0.000 0.000 0.307 138 N C 0.741 176.253 175.510 0.003 0.000 1.355 138 N CA -0.110 52.942 53.050 0.003 0.000 1.192 138 N CB 0.504 38.992 38.487 0.000 0.000 1.478 138 N HN 0.311 nan 8.380 nan 0.000 0.543 139 K N -0.530 119.872 120.400 0.003 0.000 2.362 139 K HA -0.123 4.197 4.320 -0.000 0.000 0.202 139 K C 0.801 177.401 176.600 0.001 0.000 1.045 139 K CA 1.374 57.664 56.287 0.004 0.000 0.936 139 K CB 0.201 32.703 32.500 0.004 0.000 0.747 139 K HN 0.078 nan 8.250 nan 0.000 0.467 140 D N 0.642 121.040 120.400 -0.004 0.000 2.085 140 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 140 D C 1.775 178.071 176.300 -0.006 0.000 0.981 140 D CA 0.933 54.926 54.000 -0.011 0.000 0.834 140 D CB -0.424 40.366 40.800 -0.016 0.000 0.992 140 D HN 0.124 nan 8.370 nan 0.000 0.457 141 L N 1.495 122.717 121.223 -0.002 0.000 2.043 141 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 141 L C 2.069 178.947 176.870 0.014 0.000 1.075 141 L CA 1.748 56.590 54.840 0.004 0.000 0.752 141 L CB -0.427 41.632 42.059 -0.001 0.000 0.891 141 L HN -0.058 nan 8.230 nan 0.000 0.432 142 K N -0.728 119.680 120.400 0.013 0.000 1.987 142 K HA -0.208 4.112 4.320 -0.000 0.000 0.216 142 K C 1.865 178.486 176.600 0.035 0.000 1.051 142 K CA 1.798 58.098 56.287 0.022 0.000 0.942 142 K CB -0.378 32.134 32.500 0.019 0.000 0.722 142 K HN 0.388 nan 8.250 nan 0.000 0.444 143 N N 0.185 118.902 118.700 0.028 0.000 2.364 143 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 143 N C 1.497 177.037 175.510 0.050 0.000 1.022 143 N CA 1.240 54.313 53.050 0.037 0.000 0.883 143 N CB -0.122 38.371 38.487 0.011 0.000 0.965 143 N HN 0.233 nan 8.380 nan 0.000 0.438 144 T N 0.698 115.273 114.554 0.035 0.000 3.043 144 T HA 0.098 4.448 4.350 -0.000 0.000 0.263 144 T C 1.849 176.616 174.700 0.112 0.000 1.094 144 T CA 0.429 62.559 62.100 0.050 0.000 1.127 144 T CB 0.165 69.042 68.868 0.014 0.000 0.905 144 T HN 0.079 nan 8.240 nan 0.000 0.490 145 M N 1.176 120.827 119.600 0.086 0.000 2.287 145 M HA 0.129 4.609 4.480 -0.000 0.000 0.266 145 M C 2.188 178.555 176.300 0.112 0.000 1.079 145 M CA 1.025 56.377 55.300 0.087 0.000 1.146 145 M CB -1.075 31.557 32.600 0.054 0.000 1.374 145 M HN 0.286 nan 8.290 nan 0.000 0.435 146 Q N -0.797 119.076 119.800 0.121 0.000 1.942 146 Q HA -0.229 4.111 4.340 -0.000 0.000 0.203 146 Q C 2.105 178.230 176.000 0.208 0.000 0.987 146 Q CA 2.107 57.994 55.803 0.140 0.000 0.844 146 Q CB -0.721 28.098 28.738 0.135 0.000 0.911 146 Q HN 0.482 nan 8.270 nan 0.000 0.423 147 Y N 1.516 121.872 120.300 0.093 0.000 1.979 147 Y HA -0.332 4.218 4.550 0.000 0.000 0.262 147 Y C 2.149 178.122 175.900 0.121 0.000 1.142 147 Y CA 1.857 60.003 58.100 0.076 0.000 1.096 147 Y CB -0.653 37.738 38.460 -0.116 0.000 0.958 147 Y HN 0.100 nan 8.280 nan 0.000 0.484 148 L N -0.623 120.781 121.223 0.301 0.000 2.151 148 L HA -0.326 4.014 4.340 -0.000 0.000 0.215 148 L C 2.359 179.285 176.870 0.092 0.000 1.084 148 L CA 2.300 57.241 54.840 0.169 0.000 0.764 148 L CB -0.570 41.595 42.059 0.177 0.000 0.891 148 L HN 0.469 nan 8.230 nan 0.000 0.435 149 T N -1.668 112.952 114.554 0.109 0.000 3.057 149 T HA -0.010 4.340 4.350 -0.000 0.000 0.254 149 T C 1.554 176.321 174.700 0.111 0.000 1.094 149 T CA 0.326 62.484 62.100 0.096 0.000 1.088 149 T CB 0.048 68.963 68.868 0.077 0.000 0.934 149 T HN 0.329 nan 8.240 nan 0.000 0.497 150 N N 0.152 118.936 118.700 0.140 0.000 2.336 150 N HA 0.094 4.834 4.740 -0.000 0.000 0.177 150 N C 0.549 176.044 175.510 -0.025 0.000 1.018 150 N CA 0.821 53.934 53.050 0.104 0.000 0.878 150 N CB 0.028 38.604 38.487 0.148 0.000 0.997 150 N HN 0.366 nan 8.380 nan 0.000 0.433 151 F N 1.425 121.207 119.950 -0.280 0.000 2.693 151 F HA 0.221 4.748 4.527 -0.000 0.000 0.303 151 F C 1.208 176.869 175.800 -0.233 0.000 1.097 151 F CA -0.713 57.096 58.000 -0.320 0.000 1.330 151 F CB -0.574 38.103 39.000 -0.538 0.000 1.067 151 F HN -0.209 nan 8.300 nan 0.000 0.565 152 S N 0.261 115.978 115.700 0.028 0.000 2.572 152 S HA 0.157 4.627 4.470 -0.000 0.000 0.267 152 S C 1.109 175.663 174.600 -0.077 0.000 1.361 152 S CA -0.463 57.757 58.200 0.033 0.000 1.009 152 S CB 1.158 64.412 63.200 0.091 0.000 0.888 152 S HN 0.442 nan 8.310 nan 0.000 0.553 153 R N -0.483 119.940 120.500 -0.128 0.000 2.509 153 R HA 0.361 4.701 4.340 -0.000 0.000 0.297 153 R C -1.262 174.331 176.300 -1.178 0.000 0.951 153 R CA 0.032 55.753 56.100 -0.631 0.000 1.103 153 R CB 0.358 30.195 30.300 -0.771 0.000 1.283 153 R HN 0.663 nan 8.270 nan 0.000 0.534 154 F N -1.617 118.358 119.950 0.041 0.000 2.628 154 F HA 0.385 4.912 4.527 -0.000 0.000 0.309 154 F C 0.733 176.563 175.800 0.051 0.000 1.108 154 F CA -0.954 57.071 58.000 0.042 0.000 0.971 154 F CB 1.497 40.508 39.000 0.019 0.000 1.279 154 F HN -0.342 nan 8.300 nan 0.000 0.441 155 R N -0.170 120.448 120.500 0.195 0.000 2.250 155 R HA 0.187 4.527 4.340 -0.000 0.000 0.194 155 R C -0.593 175.765 176.300 0.096 0.000 0.927 155 R CA 0.264 56.433 56.100 0.115 0.000 1.052 155 R CB 0.395 30.732 30.300 0.062 0.000 1.055 155 R HN 0.594 nan 8.270 nan 0.000 0.537 156 D N 0.722 121.189 120.400 0.111 0.000 2.193 156 D HA 0.008 4.648 4.640 -0.000 0.000 0.244 156 D C -0.023 176.308 176.300 0.052 0.000 1.064 156 D CA -0.070 53.972 54.000 0.069 0.000 0.845 156 D CB 2.232 43.066 40.800 0.058 0.000 1.148 156 D HN 0.006 nan 8.370 nan 0.000 0.464 157 Q N 1.763 121.580 119.800 0.027 0.000 2.561 157 Q HA -0.142 4.198 4.340 -0.000 0.000 0.217 157 Q C 0.841 176.836 176.000 -0.008 0.000 0.980 157 Q CA 1.474 57.280 55.803 0.005 0.000 0.927 157 Q CB 0.186 28.926 28.738 0.003 0.000 0.980 157 Q HN 0.512 nan 8.270 nan 0.000 0.525 158 E N -2.043 118.159 120.200 0.003 0.000 2.251 158 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 158 E C 1.626 178.220 176.600 -0.009 0.000 0.964 158 E CA 1.125 57.523 56.400 -0.003 0.000 0.868 158 E CB 0.370 30.075 29.700 0.008 0.000 0.828 158 E HN 0.511 nan 8.360 nan 0.000 0.481 159 T N -0.530 114.033 114.554 0.015 0.000 2.851 159 T HA -0.048 4.302 4.350 -0.000 0.000 0.262 159 T C 2.122 176.743 174.700 -0.132 0.000 1.043 159 T CA 0.553 62.671 62.100 0.030 0.000 1.140 159 T CB -0.424 68.554 68.868 0.182 0.000 0.872 159 T HN -0.076 nan 8.240 nan 0.000 0.446 160 V N 1.938 121.746 119.914 -0.177 0.000 2.759 160 V HA 0.036 4.156 4.120 -0.000 0.000 0.256 160 V C 2.911 178.854 176.094 -0.252 0.000 1.080 160 V CA 1.564 63.642 62.300 -0.370 0.000 1.101 160 V CB -1.353 30.344 31.823 -0.210 0.000 0.698 160 V HN 0.676 nan 8.190 nan 0.000 0.477 161 G N -0.162 108.553 108.800 -0.141 0.000 2.394 161 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.214 161 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.214 161 G C 1.768 176.607 174.900 -0.102 0.000 1.176 161 G CA 0.899 45.939 45.100 -0.101 0.000 0.786 161 G HN 0.574 nan 8.290 nan 0.000 0.533 162 A N 0.287 123.050 122.820 -0.095 0.000 1.902 162 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 162 A C 2.601 180.123 177.584 -0.103 0.000 1.181 162 A CA 1.792 53.784 52.037 -0.074 0.000 0.623 162 A CB -0.670 18.305 19.000 -0.043 0.000 0.818 162 A HN 0.259 nan 8.150 nan 0.000 0.443 163 V N 0.566 120.370 119.914 -0.183 0.000 2.282 163 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 163 V C 2.428 178.428 176.094 -0.158 0.000 1.057 163 V CA 2.280 64.448 62.300 -0.220 0.000 1.032 163 V CB -0.832 30.697 31.823 -0.491 0.000 0.645 163 V HN 0.584 nan 8.190 nan 0.000 0.447 164 I N -0.463 120.010 120.570 -0.162 0.000 2.113 164 I HA -0.302 3.868 4.170 -0.000 0.000 0.238 164 I C 2.760 178.831 176.117 -0.076 0.000 1.070 164 I CA 1.755 62.987 61.300 -0.112 0.000 1.332 164 I CB -0.689 37.248 38.000 -0.104 0.000 1.044 164 I HN 0.340 nan 8.210 nan 0.000 0.402 165 Q N 0.240 120.000 119.800 -0.067 0.000 2.242 165 Q HA -0.281 4.059 4.340 -0.000 0.000 0.211 165 Q C 2.183 178.160 176.000 -0.039 0.000 0.992 165 Q CA 1.723 57.498 55.803 -0.046 0.000 0.889 165 Q CB -0.345 28.370 28.738 -0.039 0.000 0.913 165 Q HN 0.415 nan 8.270 nan 0.000 0.422 166 L N 0.386 121.582 121.223 -0.045 0.000 1.982 166 L HA -0.127 4.213 4.340 -0.000 0.000 0.206 166 L C 1.988 178.840 176.870 -0.031 0.000 1.078 166 L CA 1.606 56.426 54.840 -0.034 0.000 0.749 166 L CB -0.616 41.423 42.059 -0.033 0.000 0.894 166 L HN 0.164 nan 8.230 nan 0.000 0.436 167 L N -0.329 120.870 121.223 -0.041 0.000 2.265 167 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 167 L C 1.819 178.670 176.870 -0.031 0.000 1.117 167 L CA 0.933 55.752 54.840 -0.035 0.000 0.782 167 L CB -0.633 41.398 42.059 -0.048 0.000 0.914 167 L HN 0.283 nan 8.230 nan 0.000 0.441 168 K N 0.049 120.429 120.400 -0.034 0.000 2.589 168 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 168 K C 1.317 177.907 176.600 -0.016 0.000 1.029 168 K CA 0.460 56.731 56.287 -0.027 0.000 1.177 168 K CB 0.099 32.580 32.500 -0.031 0.000 0.902 168 K HN 0.333 nan 8.250 nan 0.000 0.501 169 S N -2.074 113.618 115.700 -0.013 0.000 2.603 169 S HA 0.010 4.480 4.470 -0.000 0.000 0.232 169 S C 1.428 176.026 174.600 -0.002 0.000 1.016 169 S CA -0.353 57.843 58.200 -0.007 0.000 0.976 169 S CB 0.403 63.598 63.200 -0.008 0.000 0.921 169 S HN 0.069 nan 8.310 nan 0.000 0.516 170 T N 0.933 115.486 114.554 -0.002 0.000 3.023 170 T HA 0.340 4.690 4.350 -0.000 0.000 0.266 170 T C 1.836 176.544 174.700 0.013 0.000 1.093 170 T CA 0.798 62.901 62.100 0.004 0.000 1.129 170 T CB -0.713 68.157 68.868 0.003 0.000 0.899 170 T HN 0.947 nan 8.240 nan 0.000 0.491 171 G N 1.397 110.205 108.800 0.013 0.000 2.189 171 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.267 171 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.267 171 G C 0.209 175.133 174.900 0.041 0.000 0.975 171 G CA 0.269 45.383 45.100 0.024 0.000 0.644 171 G HN 0.529 nan 8.290 nan 0.000 0.537 172 L N -0.126 121.120 121.223 0.038 0.000 2.473 172 L HA 0.389 4.729 4.340 -0.000 0.000 0.265 172 L C 1.215 178.142 176.870 0.095 0.000 1.243 172 L CA -0.416 54.462 54.840 0.065 0.000 0.822 172 L CB 0.294 42.379 42.059 0.043 0.000 1.101 172 L HN 0.434 nan 8.230 nan 0.000 0.507 173 H N 1.387 120.483 119.070 0.043 0.000 2.548 173 H HA 0.171 4.727 4.556 -0.000 0.000 0.331 173 H C -2.019 173.354 175.328 0.076 0.000 1.093 173 H CA -1.480 54.605 56.048 0.063 0.000 1.367 173 H CB 1.337 31.149 29.762 0.083 0.000 1.455 173 H HN 0.204 nan 8.280 nan 0.000 0.519 174 P HA -0.298 nan 4.420 nan 0.000 0.222 174 P C 1.106 178.221 177.300 -0.308 0.000 1.157 174 P CA 1.689 64.534 63.100 -0.425 0.000 0.905 174 P CB -0.117 31.353 31.700 -0.383 0.000 0.792 175 F N 0.193 119.798 119.950 -0.574 0.000 2.171 175 F HA -0.160 4.367 4.527 0.000 0.000 0.300 175 F C 1.931 177.720 175.800 -0.019 0.000 1.090 175 F CA 1.518 59.448 58.000 -0.116 0.000 1.293 175 F CB -0.520 38.562 39.000 0.137 0.000 1.013 175 F HN -0.016 nan 8.300 nan 0.000 0.486 176 E N -0.452 119.730 120.200 -0.029 0.000 2.028 176 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 176 E C 1.826 178.342 176.600 -0.140 0.000 0.984 176 E CA 1.339 57.685 56.400 -0.090 0.000 0.800 176 E CB -0.434 29.299 29.700 0.053 0.000 0.758 176 E HN 0.138 nan 8.360 nan 0.000 0.448 177 V N 0.973 120.827 119.914 -0.100 0.000 3.485 177 V HA -0.152 3.968 4.120 -0.000 0.000 0.273 177 V C 1.116 177.137 176.094 -0.122 0.000 1.243 177 V CA 1.288 63.532 62.300 -0.094 0.000 1.201 177 V CB -1.342 30.433 31.823 -0.079 0.000 0.927 177 V HN 0.315 nan 8.190 nan 0.000 0.540 178 A N -1.339 121.372 122.820 -0.182 0.000 2.008 178 A HA 0.129 4.449 4.320 -0.000 0.000 0.201 178 A C 2.022 179.494 177.584 -0.188 0.000 1.794 178 A CA 0.053 51.980 52.037 -0.182 0.000 0.952 178 A CB -0.133 18.727 19.000 -0.233 0.000 1.147 178 A HN 0.310 nan 8.150 nan 0.000 0.589 179 Q N 0.590 120.201 119.800 -0.314 0.000 2.096 179 Q HA -0.215 4.125 4.340 -0.000 0.000 0.208 179 Q C 2.107 178.037 176.000 -0.117 0.000 0.993 179 Q CA 1.748 57.404 55.803 -0.246 0.000 0.862 179 Q CB -0.726 27.814 28.738 -0.330 0.000 0.915 179 Q HN 0.680 nan 8.270 nan 0.000 0.416 180 L N -0.406 120.756 121.223 -0.102 0.000 2.081 180 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 180 L C 2.330 179.194 176.870 -0.010 0.000 1.080 180 L CA 1.430 56.243 54.840 -0.045 0.000 0.754 180 L CB -0.859 41.175 42.059 -0.040 0.000 0.893 180 L HN 0.328 nan 8.230 nan 0.000 0.433 181 G N -1.037 107.753 108.800 -0.016 0.000 2.421 181 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 181 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 181 G C 1.501 176.471 174.900 0.116 0.000 1.143 181 G CA 0.796 45.924 45.100 0.047 0.000 0.784 181 G HN 0.507 nan 8.290 nan 0.000 0.541 182 S N -0.581 115.148 115.700 0.048 0.000 2.540 182 S HA 0.457 4.927 4.470 -0.000 0.000 0.218 182 S C 0.352 174.971 174.600 0.031 0.000 0.977 182 S CA -0.379 57.856 58.200 0.059 0.000 0.918 182 S CB 0.226 63.450 63.200 0.039 0.000 0.806 182 S HN 0.116 nan 8.310 nan 0.000 0.496 183 L N 2.161 123.392 121.223 0.013 0.000 2.349 183 L HA 0.676 5.016 4.340 -0.000 0.000 0.278 183 L C 0.154 177.022 176.870 -0.002 0.000 0.996 183 L CA -0.985 53.858 54.840 0.004 0.000 0.825 183 L CB 1.644 43.700 42.059 -0.006 0.000 1.243 183 L HN 0.167 nan 8.230 nan 0.000 0.412 184 A N 2.472 125.284 122.820 -0.014 0.000 2.498 184 A HA 0.372 4.692 4.320 -0.000 0.000 0.239 184 A C -0.316 177.259 177.584 -0.015 0.000 1.068 184 A CA 0.152 52.173 52.037 -0.026 0.000 0.766 184 A CB -0.046 18.927 19.000 -0.044 0.000 1.003 184 A HN 0.800 nan 8.150 nan 0.000 0.497 185 C N 2.263 121.556 119.300 -0.013 0.000 2.705 185 C HA 0.356 4.816 4.460 -0.000 0.000 0.369 185 C C 0.552 175.537 174.990 -0.008 0.000 1.069 185 C CA -0.796 58.218 59.018 -0.008 0.000 1.260 185 C CB 1.198 28.936 27.740 -0.004 0.000 1.764 185 C HN 0.981 nan 8.230 nan 0.000 0.469 186 D N 0.770 121.165 120.400 -0.009 0.000 2.323 186 D HA 0.048 4.688 4.640 -0.000 0.000 0.218 186 D C 0.778 177.075 176.300 -0.005 0.000 0.973 186 D CA 1.086 55.080 54.000 -0.009 0.000 0.890 186 D CB 0.547 41.340 40.800 -0.012 0.000 1.011 186 D HN 0.571 nan 8.370 nan 0.000 0.499 187 T N -0.171 114.381 114.554 -0.003 0.000 2.949 187 T HA 0.511 4.861 4.350 -0.000 0.000 0.287 187 T C 1.112 175.812 174.700 0.001 0.000 1.034 187 T CA -0.498 61.601 62.100 -0.001 0.000 1.018 187 T CB 2.160 71.028 68.868 -0.001 0.000 1.135 187 T HN -0.090 nan 8.240 nan 0.000 0.532 188 A N 0.189 123.011 122.820 0.002 0.000 2.066 188 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 188 A C 1.938 179.525 177.584 0.005 0.000 1.157 188 A CA 1.257 53.297 52.037 0.004 0.000 0.670 188 A CB -0.523 18.480 19.000 0.004 0.000 0.804 188 A HN 0.897 nan 8.150 nan 0.000 0.453 189 D N -0.385 120.017 120.400 0.004 0.000 2.103 189 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 189 D C 1.874 178.178 176.300 0.006 0.000 0.978 189 D CA 1.370 55.373 54.000 0.006 0.000 0.829 189 D CB -0.115 40.688 40.800 0.005 0.000 0.981 189 D HN 0.618 nan 8.370 nan 0.000 0.464 190 E N 0.064 120.267 120.200 0.004 0.000 2.171 190 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 190 E C 1.764 178.367 176.600 0.005 0.000 0.997 190 E CA 1.247 57.650 56.400 0.004 0.000 0.810 190 E CB 0.030 29.730 29.700 0.000 0.000 0.738 190 E HN 0.259 nan 8.360 nan 0.000 0.467 191 A N 1.297 124.120 122.820 0.004 0.000 1.832 191 A HA -0.059 4.261 4.320 -0.000 0.000 0.214 191 A C 1.800 179.389 177.584 0.008 0.000 1.242 191 A CA 1.025 53.064 52.037 0.003 0.000 0.603 191 A CB -0.283 18.718 19.000 0.001 0.000 0.902 191 A HN 0.062 nan 8.150 nan 0.000 0.455 192 K N 0.108 120.514 120.400 0.010 0.000 2.642 192 K HA -0.071 4.249 4.320 -0.000 0.000 0.194 192 K C 0.813 177.424 176.600 0.018 0.000 1.039 192 K CA 1.269 57.565 56.287 0.015 0.000 0.947 192 K CB -0.370 32.138 32.500 0.013 0.000 0.784 192 K HN 0.468 nan 8.250 nan 0.000 0.491 193 T N -0.016 114.548 114.554 0.016 0.000 2.964 193 T HA 0.211 4.561 4.350 -0.000 0.000 0.250 193 T C 1.326 176.040 174.700 0.023 0.000 0.982 193 T CA -0.225 61.886 62.100 0.019 0.000 0.959 193 T CB 0.461 69.338 68.868 0.015 0.000 1.141 193 T HN 0.061 nan 8.240 nan 0.000 0.494 194 L N 0.823 122.059 121.223 0.020 0.000 2.592 194 L HA 0.473 4.813 4.340 -0.000 0.000 0.227 194 L C 0.159 177.046 176.870 0.029 0.000 1.127 194 L CA 0.645 55.499 54.840 0.024 0.000 0.884 194 L CB 0.257 42.325 42.059 0.015 0.000 1.065 194 L HN 0.192 nan 8.230 nan 0.000 0.457 195 I N 0.561 121.149 120.570 0.030 0.000 2.908 195 I HA 0.133 4.303 4.170 -0.000 0.000 0.319 195 I C -1.632 174.517 176.117 0.054 0.000 1.471 195 I CA -0.771 60.554 61.300 0.041 0.000 0.809 195 I CB 1.194 39.199 38.000 0.008 0.000 2.186 195 I HN -0.147 nan 8.210 nan 0.000 0.607 196 P HA -0.175 nan 4.420 nan 0.000 0.231 196 P C 1.239 178.572 177.300 0.054 0.000 1.154 196 P CA 1.163 64.292 63.100 0.048 0.000 0.762 196 P CB 0.030 31.756 31.700 0.044 0.000 0.790 197 S N -1.810 113.935 115.700 0.076 0.000 2.527 197 S HA 0.040 4.510 4.470 -0.000 0.000 0.222 197 S C 1.838 176.476 174.600 0.065 0.000 0.985 197 S CA 0.008 58.255 58.200 0.078 0.000 0.921 197 S CB -1.035 62.242 63.200 0.129 0.000 0.772 197 S HN 0.106 nan 8.310 nan 0.000 0.529 198 L N 0.996 122.253 121.223 0.056 0.000 2.022 198 L HA -0.009 4.331 4.340 -0.000 0.000 0.204 198 L C 2.229 179.118 176.870 0.032 0.000 1.076 198 L CA 0.806 55.672 54.840 0.043 0.000 0.749 198 L CB -1.096 40.983 42.059 0.033 0.000 0.903 198 L HN 0.212 nan 8.230 nan 0.000 0.439 199 N N 0.323 119.040 118.700 0.028 0.000 2.438 199 N HA -0.340 4.400 4.740 -0.000 0.000 0.146 199 N C 1.106 176.627 175.510 0.018 0.000 0.176 199 N CA 2.649 55.712 53.050 0.021 0.000 1.822 199 N CB -0.960 37.539 38.487 0.021 0.000 1.048 199 N HN 0.427 nan 8.380 nan 0.000 0.624 200 N N 0.464 119.176 118.700 0.019 0.000 2.205 200 N HA 0.092 4.832 4.740 -0.000 0.000 0.201 200 N C 0.647 176.167 175.510 0.017 0.000 1.128 200 N CA 0.054 53.114 53.050 0.016 0.000 0.867 200 N CB 0.462 38.957 38.487 0.014 0.000 0.996 200 N HN 0.431 nan 8.380 nan 0.000 0.503 201 K N 0.576 120.989 120.400 0.022 0.000 2.487 201 K HA 0.214 4.534 4.320 -0.000 0.000 0.192 201 K C 0.233 176.845 176.600 0.020 0.000 1.027 201 K CA 0.395 56.696 56.287 0.024 0.000 1.054 201 K CB 1.126 33.646 32.500 0.033 0.000 0.824 201 K HN 0.132 nan 8.250 nan 0.000 0.510 202 I N 0.784 121.365 120.570 0.017 0.000 2.741 202 I HA -0.039 4.131 4.170 -0.000 0.000 0.288 202 I C -0.950 175.174 176.117 0.011 0.000 1.482 202 I CA -0.559 60.749 61.300 0.013 0.000 1.050 202 I CB 2.017 40.025 38.000 0.013 0.000 1.388 202 I HN -0.006 nan 8.210 nan 0.000 0.428 203 S N 4.636 120.341 115.700 0.009 0.000 2.546 203 S HA 0.048 4.518 4.470 -0.000 0.000 0.290 203 S C 0.763 175.367 174.600 0.007 0.000 1.290 203 S CA -0.347 57.858 58.200 0.008 0.000 1.069 203 S CB 0.825 64.029 63.200 0.006 0.000 0.846 203 S HN 0.625 nan 8.310 nan 0.000 0.495 204 D N 2.420 122.824 120.400 0.007 0.000 2.133 204 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 204 D C 1.244 177.547 176.300 0.005 0.000 0.997 204 D CA 1.593 55.596 54.000 0.006 0.000 0.840 204 D CB -0.257 40.547 40.800 0.005 0.000 0.947 204 D HN 0.665 nan 8.370 nan 0.000 0.452 205 D N 1.019 121.422 120.400 0.004 0.000 2.087 205 D HA -0.140 4.500 4.640 -0.000 0.000 0.192 205 D C 2.006 178.308 176.300 0.004 0.000 0.993 205 D CA 0.764 54.766 54.000 0.003 0.000 0.828 205 D CB -0.194 40.608 40.800 0.003 0.000 0.968 205 D HN 0.259 nan 8.370 nan 0.000 0.448 206 E N 0.421 120.623 120.200 0.004 0.000 2.065 206 E HA -0.209 4.141 4.350 -0.000 0.000 0.201 206 E C 2.235 178.837 176.600 0.004 0.000 1.016 206 E CA 0.689 57.092 56.400 0.004 0.000 0.818 206 E CB -0.374 29.329 29.700 0.005 0.000 0.749 206 E HN 0.160 nan 8.360 nan 0.000 0.453 207 L N 1.262 122.488 121.223 0.005 0.000 2.265 207 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 207 L C 1.982 178.854 176.870 0.004 0.000 1.117 207 L CA 1.722 56.565 54.840 0.005 0.000 0.782 207 L CB -0.210 41.852 42.059 0.006 0.000 0.914 207 L HN -0.002 nan 8.230 nan 0.000 0.441 208 E N -0.872 119.331 120.200 0.004 0.000 2.170 208 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 208 E C 2.269 178.871 176.600 0.003 0.000 0.981 208 E CA 0.534 56.935 56.400 0.003 0.000 0.830 208 E CB 0.059 29.761 29.700 0.002 0.000 0.775 208 E HN 0.421 nan 8.360 nan 0.000 0.470 209 R N 0.099 120.601 120.500 0.004 0.000 2.066 209 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 209 R C 2.367 178.670 176.300 0.005 0.000 1.131 209 R CA 1.421 57.523 56.100 0.004 0.000 0.955 209 R CB -0.359 29.943 30.300 0.003 0.000 0.851 209 R HN 0.256 nan 8.270 nan 0.000 0.432 210 I N 1.230 121.803 120.570 0.005 0.000 2.118 210 I HA -0.345 3.825 4.170 -0.000 0.000 0.241 210 I C 2.286 178.409 176.117 0.011 0.000 1.070 210 I CA 1.542 62.846 61.300 0.006 0.000 1.327 210 I CB -0.401 37.601 38.000 0.003 0.000 1.034 210 I HN 0.185 nan 8.210 nan 0.000 0.405 211 L N 0.349 121.578 121.223 0.009 0.000 2.189 211 L HA -0.247 4.093 4.340 -0.000 0.000 0.214 211 L C 2.527 179.404 176.870 0.011 0.000 1.097 211 L CA 1.424 56.271 54.840 0.011 0.000 0.764 211 L CB -0.587 41.475 42.059 0.005 0.000 0.900 211 L HN 0.247 nan 8.230 nan 0.000 0.436 212 K N -0.073 120.332 120.400 0.009 0.000 1.984 212 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 212 K C 1.913 178.522 176.600 0.015 0.000 1.046 212 K CA 1.127 57.419 56.287 0.008 0.000 0.934 212 K CB -0.160 32.343 32.500 0.005 0.000 0.717 212 K HN 0.244 nan 8.250 nan 0.000 0.438 213 E N 0.942 121.152 120.200 0.017 0.000 2.396 213 E HA -0.157 4.193 4.350 -0.000 0.000 0.200 213 E C 1.880 178.506 176.600 0.044 0.000 1.023 213 E CA 0.661 57.076 56.400 0.024 0.000 0.857 213 E CB 0.006 29.716 29.700 0.018 0.000 0.775 213 E HN 0.323 nan 8.360 nan 0.000 0.525 214 L N 0.172 121.424 121.223 0.049 0.000 2.102 214 L HA -0.091 4.249 4.340 -0.000 0.000 0.202 214 L C 2.618 179.533 176.870 0.076 0.000 1.076 214 L CA 1.141 56.035 54.840 0.090 0.000 0.761 214 L CB -0.476 41.634 42.059 0.085 0.000 0.921 214 L HN 0.119 nan 8.230 nan 0.000 0.444 215 S N -0.805 114.911 115.700 0.028 0.000 2.474 215 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 215 S C 1.486 176.088 174.600 0.002 0.000 0.997 215 S CA 1.107 59.304 58.200 -0.004 0.000 0.949 215 S CB -0.413 62.777 63.200 -0.016 0.000 0.766 215 S HN 0.357 nan 8.310 nan 0.000 0.517 216 N N 0.990 119.704 118.700 0.022 0.000 2.416 216 N HA 0.296 5.036 4.740 -0.000 0.000 0.177 216 N C 1.371 176.907 175.510 0.043 0.000 1.036 216 N CA 0.631 53.694 53.050 0.023 0.000 0.901 216 N CB -0.156 38.344 38.487 0.021 0.000 0.976 216 N HN 0.410 nan 8.380 nan 0.000 0.444 217 L N -0.180 121.091 121.223 0.080 0.000 2.463 217 L HA 0.161 4.501 4.340 -0.000 0.000 0.219 217 L C 0.546 177.514 176.870 0.163 0.000 1.088 217 L CA -0.007 54.916 54.840 0.137 0.000 0.849 217 L CB -0.043 42.128 42.059 0.186 0.000 1.012 217 L HN 0.158 nan 8.230 nan 0.000 0.468 218 E N 2.249 122.491 120.200 0.070 0.000 2.734 218 E HA -0.064 4.286 4.350 -0.000 0.000 0.235 218 E C -0.308 176.222 176.600 -0.116 0.000 1.107 218 E CA -0.213 56.099 56.400 -0.146 0.000 0.951 218 E CB 0.244 29.839 29.700 -0.176 0.000 0.955 218 E HN 0.059 nan 8.360 nan 0.000 0.515 219 T N 4.814 119.302 114.554 -0.110 0.000 2.946 219 T HA 0.006 4.356 4.350 -0.000 0.000 0.312 219 T C 0.880 175.572 174.700 -0.013 0.000 1.066 219 T CA -0.114 61.977 62.100 -0.015 0.000 1.138 219 T CB 0.379 69.272 68.868 0.041 0.000 1.014 219 T HN 0.394 nan 8.240 nan 0.000 0.544 220 L N 1.478 122.721 121.223 0.035 0.000 2.440 220 L HA 0.349 4.689 4.340 -0.000 0.000 0.184 220 L C -0.128 176.882 176.870 0.235 0.000 1.111 220 L CA -0.298 54.580 54.840 0.064 0.000 0.910 220 L CB 0.097 42.182 42.059 0.043 0.000 1.455 220 L HN 0.559 nan 8.230 nan 0.000 0.523 221 Y N 0.000 120.261 120.300 -0.064 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.062 58.100 -0.063 0.000 1.940 221 Y CB 0.000 38.412 38.460 -0.079 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758