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 1y77_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 0.000 174.599 174.600 -0.001 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 5 T N 0.617 115.171 114.554 -0.002 0.000 3.442 5 T HA 0.936 5.286 4.350 -0.000 0.000 0.295 5 T C 0.920 175.618 174.700 -0.003 0.000 1.007 5 T CA 1.207 63.307 62.100 -0.000 0.000 0.962 5 T CB -1.286 67.585 68.868 0.005 0.000 1.187 5 T HN 2.530 nan 8.240 nan 0.000 0.490 6 S N -0.198 115.497 115.700 -0.008 0.000 3.626 6 S HA 0.349 4.819 4.470 -0.000 0.000 0.710 6 S C 0.690 175.281 174.600 -0.016 0.000 1.285 6 S CA 1.045 59.238 58.200 -0.013 0.000 0.824 6 S CB -1.025 62.170 63.200 -0.008 0.000 0.812 6 S HN 1.906 nan 8.310 nan 0.000 0.364 7 T N -0.153 114.385 114.554 -0.026 0.000 3.305 7 T HA 0.768 5.118 4.350 -0.000 0.000 0.348 7 T C 1.312 175.993 174.700 -0.032 0.000 1.394 7 T CA 0.724 62.804 62.100 -0.033 0.000 1.549 7 T CB -1.270 67.561 68.868 -0.063 0.000 0.962 7 T HN 2.569 nan 8.240 nan 0.000 0.609 8 F N -1.348 118.596 119.950 -0.011 0.000 3.033 8 F HA 0.107 4.634 4.527 -0.000 0.000 0.313 8 F C 0.537 176.329 175.800 -0.013 0.000 0.733 8 F CA 2.092 60.090 58.000 -0.002 0.000 0.978 8 F CB -2.228 36.776 39.000 0.007 0.000 1.392 8 F HN 1.996 nan 8.300 nan 0.000 0.350 9 Q N -1.512 118.273 119.800 -0.025 0.000 2.327 9 Q HA 0.806 5.146 4.340 -0.000 0.000 0.265 9 Q C -0.264 175.718 176.000 -0.031 0.000 0.993 9 Q CA 0.306 56.092 55.803 -0.028 0.000 0.885 9 Q CB 0.313 29.029 28.738 -0.037 0.000 1.379 9 Q HN 2.466 nan 8.270 nan 0.000 0.408 10 T N 0.920 115.459 114.554 -0.024 0.000 3.145 10 T HA 0.625 4.975 4.350 -0.000 0.000 0.348 10 T C 0.677 175.362 174.700 -0.025 0.000 1.299 10 T CA 0.211 62.297 62.100 -0.023 0.000 1.037 10 T CB -0.509 68.349 68.868 -0.017 0.000 1.122 10 T HN 1.558 nan 8.240 nan 0.000 0.600 11 R N 1.899 122.380 120.500 -0.031 0.000 2.630 11 R HA 0.531 4.871 4.340 -0.000 0.000 0.286 11 R C 0.962 177.247 176.300 -0.026 0.000 1.391 11 R CA 0.213 56.294 56.100 -0.032 0.000 1.027 11 R CB -1.714 28.561 30.300 -0.041 0.000 1.099 11 R HN 1.144 nan 8.270 nan 0.000 0.525 12 R N 1.454 121.941 120.500 -0.021 0.000 3.908 12 R HA 0.234 4.574 4.340 -0.000 0.000 0.195 12 R C 0.993 177.282 176.300 -0.017 0.000 1.267 12 R CA 0.792 56.882 56.100 -0.018 0.000 0.986 12 R CB -1.739 28.552 30.300 -0.015 0.000 1.096 12 R HN 1.400 nan 8.270 nan 0.000 0.498 13 R N 0.957 121.446 120.500 -0.018 0.000 2.474 13 R HA 0.464 4.804 4.340 -0.000 0.000 0.339 13 R C 0.876 177.167 176.300 -0.014 0.000 1.033 13 R CA 0.375 56.464 56.100 -0.017 0.000 0.997 13 R CB -0.849 29.440 30.300 -0.018 0.000 0.963 13 R HN 1.327 nan 8.270 nan 0.000 0.438 14 R N 2.508 123.000 120.500 -0.013 0.000 2.870 14 R HA 0.638 4.978 4.340 -0.000 0.000 0.254 14 R C 1.958 178.252 176.300 -0.010 0.000 1.392 14 R CA 0.886 56.979 56.100 -0.011 0.000 1.322 14 R CB -1.287 29.006 30.300 -0.010 0.000 1.205 14 R HN 2.419 nan 8.270 nan 0.000 0.597 15 L N -0.367 120.850 121.223 -0.010 0.000 3.415 15 L HA -0.319 4.021 4.340 -0.000 0.000 0.185 15 L C 1.930 178.794 176.870 -0.010 0.000 4.448 15 L CA 3.629 58.463 54.840 -0.009 0.000 0.483 15 L CB -2.333 39.721 42.059 -0.008 0.000 3.552 15 L HN 1.566 nan 8.230 nan 0.000 0.712 16 K N 1.199 121.593 120.400 -0.010 0.000 2.243 16 K HA 0.687 5.007 4.320 -0.000 0.000 0.232 16 K C 0.748 177.341 176.600 -0.011 0.000 1.237 16 K CA 0.972 57.253 56.287 -0.010 0.000 1.161 16 K CB -1.254 31.241 32.500 -0.009 0.000 1.505 16 K HN 2.444 nan 8.250 nan 0.000 0.271 17 K N 0.808 121.200 120.400 -0.012 0.000 2.081 17 K HA 0.564 4.884 4.320 -0.000 0.000 0.230 17 K C 0.044 176.636 176.600 -0.014 0.000 1.199 17 K CA 0.564 56.842 56.287 -0.014 0.000 1.130 17 K CB -0.853 31.638 32.500 -0.015 0.000 1.386 17 K HN 1.621 nan 8.250 nan 0.000 0.280 18 V N -1.096 118.810 119.914 -0.013 0.000 2.697 18 V HA 0.823 4.943 4.120 -0.000 0.000 0.300 18 V C 0.181 176.268 176.094 -0.012 0.000 1.115 18 V CA 0.456 62.748 62.300 -0.012 0.000 0.912 18 V CB 1.289 33.106 31.823 -0.010 0.000 1.024 18 V HN 1.043 nan 8.190 nan 0.000 0.431 19 E N 2.118 122.310 120.200 -0.013 0.000 1.119 19 E HA 0.343 4.693 4.350 -0.000 0.000 0.202 19 E C 0.845 177.436 176.600 -0.015 0.000 0.912 19 E CA 1.184 57.576 56.400 -0.013 0.000 0.851 19 E CB -1.222 28.469 29.700 -0.015 0.000 4.846 19 E HN 2.645 nan 8.360 nan 0.000 0.582 20 E N 1.125 121.315 120.200 -0.017 0.000 2.077 20 E HA 0.285 4.635 4.350 -0.000 0.000 0.205 20 E C 0.826 177.417 176.600 -0.015 0.000 0.619 20 E CA 2.053 58.442 56.400 -0.018 0.000 0.642 20 E CB -2.577 27.112 29.700 -0.017 0.000 1.021 20 E HN 2.018 nan 8.360 nan 0.000 0.311 21 E N -0.357 119.833 120.200 -0.016 0.000 2.662 21 E HA 0.319 4.669 4.350 -0.000 0.000 0.278 21 E C 0.642 177.235 176.600 -0.012 0.000 1.273 21 E CA 0.810 57.202 56.400 -0.013 0.000 1.172 21 E CB -0.310 29.381 29.700 -0.015 0.000 1.088 21 E HN 1.818 nan 8.360 nan 0.000 0.483 22 E N 1.305 121.499 120.200 -0.011 0.000 2.277 22 E HA 0.421 4.771 4.350 -0.000 0.000 0.274 22 E C -0.245 176.346 176.600 -0.014 0.000 1.022 22 E CA -0.337 56.057 56.400 -0.010 0.000 0.853 22 E CB 0.561 30.257 29.700 -0.007 0.000 1.086 22 E HN 0.525 nan 8.360 nan 0.000 0.397 23 N N 0.375 119.065 118.700 -0.016 0.000 2.426 23 N HA 0.618 5.358 4.740 -0.000 0.000 0.257 23 N C -0.767 174.723 175.510 -0.034 0.000 1.002 23 N CA 0.249 53.282 53.050 -0.028 0.000 0.942 23 N CB 1.555 40.028 38.487 -0.024 0.000 1.112 23 N HN 0.841 nan 8.380 nan 0.000 0.499 24 A N 0.780 123.572 122.820 -0.046 0.000 2.564 24 A HA 0.682 5.002 4.320 -0.000 0.000 0.291 24 A C -0.902 176.663 177.584 -0.031 0.000 1.102 24 A CA -0.662 51.358 52.037 -0.029 0.000 0.660 24 A CB 0.456 19.453 19.000 -0.005 0.000 1.283 24 A HN 0.477 nan 8.150 nan 0.000 0.430 25 A N 0.465 123.298 122.820 0.021 0.000 3.029 25 A HA 0.490 4.810 4.320 -0.000 0.000 0.251 25 A C 0.552 178.176 177.584 0.067 0.000 1.749 25 A CA 0.898 52.982 52.037 0.078 0.000 1.386 25 A CB -1.336 17.747 19.000 0.139 0.000 1.043 25 A HN 0.915 nan 8.150 nan 0.000 0.638 26 T N -0.353 114.221 114.554 0.033 0.000 3.091 26 T HA 0.276 4.626 4.350 -0.000 0.000 0.277 26 T C 0.709 175.425 174.700 0.026 0.000 0.996 26 T CA -0.088 62.032 62.100 0.033 0.000 0.897 26 T CB -0.362 68.516 68.868 0.016 0.000 1.109 26 T HN 0.570 nan 8.240 nan 0.000 0.534 27 L N 0.284 121.518 121.223 0.019 0.000 4.496 27 L HA -0.206 4.134 4.340 -0.000 0.000 0.419 27 L C 0.093 176.935 176.870 -0.046 0.000 1.139 27 L CA 0.675 55.513 54.840 -0.004 0.000 0.975 27 L CB -1.547 40.540 42.059 0.047 0.000 2.099 27 L HN 0.448 nan 8.230 nan 0.000 0.818 28 Q N 1.201 120.974 119.800 -0.045 0.000 2.421 28 Q HA 0.574 4.914 4.340 -0.000 0.000 0.242 28 Q C -0.293 175.677 176.000 -0.049 0.000 1.024 28 Q CA -0.108 55.671 55.803 -0.040 0.000 0.891 28 Q CB 1.053 29.775 28.738 -0.026 0.000 1.222 28 Q HN 0.357 nan 8.270 nan 0.000 0.483 29 L N 0.527 121.729 121.223 -0.034 0.000 2.322 29 L HA 0.597 4.937 4.340 -0.000 0.000 0.269 29 L C 0.922 177.829 176.870 0.062 0.000 1.012 29 L CA -1.230 53.616 54.840 0.010 0.000 0.815 29 L CB 1.078 43.150 42.059 0.022 0.000 1.295 29 L HN 0.583 nan 8.230 nan 0.000 0.438 30 G N 0.230 109.099 108.800 0.114 0.000 2.469 30 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.229 30 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.229 30 G C 0.588 175.429 174.900 -0.098 0.000 1.222 30 G CA -0.046 45.061 45.100 0.011 0.000 0.861 30 G HN 0.871 nan 8.290 nan 0.000 0.538 31 Q N 0.559 120.285 119.800 -0.123 0.000 2.197 31 Q HA -0.214 4.126 4.340 -0.000 0.000 0.211 31 Q C 2.115 177.969 176.000 -0.243 0.000 0.993 31 Q CA 1.883 57.602 55.803 -0.139 0.000 0.883 31 Q CB -0.040 28.628 28.738 -0.116 0.000 0.916 31 Q HN 0.738 nan 8.270 nan 0.000 0.418 32 E N -0.545 119.389 120.200 -0.444 0.000 2.515 32 E HA -0.091 4.259 4.350 -0.000 0.000 0.201 32 E C -0.204 175.784 176.600 -1.020 0.000 1.071 32 E CA 0.654 56.617 56.400 -0.729 0.000 0.880 32 E CB 0.122 29.276 29.700 -0.910 0.000 0.828 32 E HN 0.319 nan 8.360 nan 0.000 0.540 33 F N -0.291 119.636 119.950 -0.040 0.000 2.790 33 F HA 0.244 4.771 4.527 -0.000 0.000 0.371 33 F C 0.413 176.184 175.800 -0.048 0.000 1.293 33 F CA -0.842 57.132 58.000 -0.043 0.000 1.205 33 F CB 0.311 39.273 39.000 -0.063 0.000 1.047 33 F HN -0.210 nan 8.300 nan 0.000 0.510 34 Q N 0.200 120.017 119.800 0.029 0.000 2.631 34 Q HA 0.171 4.511 4.340 -0.000 0.000 0.210 34 Q C 0.799 176.817 176.000 0.029 0.000 1.094 34 Q CA -0.297 55.511 55.803 0.008 0.000 1.055 34 Q CB 0.937 29.660 28.738 -0.024 0.000 1.261 34 Q HN 0.327 nan 8.270 nan 0.000 0.615 35 L N 0.018 121.241 121.223 0.000 0.000 2.509 35 L HA 0.018 4.358 4.340 -0.000 0.000 0.222 35 L C 0.401 177.283 176.870 0.020 0.000 1.123 35 L CA 1.083 55.933 54.840 0.016 0.000 0.856 35 L CB -0.014 42.035 42.059 -0.016 0.000 0.985 35 L HN 0.350 nan 8.230 nan 0.000 0.456 36 K N 1.616 122.020 120.400 0.006 0.000 2.598 36 K HA 0.217 4.537 4.320 -0.000 0.000 0.226 36 K C -0.223 176.379 176.600 0.003 0.000 1.156 36 K CA -0.178 56.112 56.287 0.005 0.000 1.122 36 K CB 0.251 32.748 32.500 -0.004 0.000 1.739 36 K HN 0.292 nan 8.250 nan 0.000 0.472 37 Q N 0.463 120.271 119.800 0.014 0.000 2.185 37 Q HA 0.505 4.845 4.340 -0.000 0.000 0.225 37 Q C -0.358 175.648 176.000 0.010 0.000 0.983 37 Q CA -0.808 54.999 55.803 0.007 0.000 0.950 37 Q CB 1.142 29.892 28.738 0.019 0.000 1.176 37 Q HN 0.217 nan 8.270 nan 0.000 0.510 38 I N 1.585 122.158 120.570 0.006 0.000 2.377 38 I HA 0.277 4.447 4.170 -0.000 0.000 0.293 38 I C -0.308 175.824 176.117 0.025 0.000 0.987 38 I CA -0.929 60.376 61.300 0.008 0.000 1.185 38 I CB 1.592 39.591 38.000 -0.001 0.000 1.341 38 I HN 0.698 nan 8.210 nan 0.000 0.455 39 N N 3.930 122.644 118.700 0.023 0.000 2.445 39 N HA 0.041 4.781 4.740 -0.000 0.000 0.264 39 N C 1.393 176.929 175.510 0.043 0.000 1.227 39 N CA -0.146 52.934 53.050 0.050 0.000 0.963 39 N CB 0.633 39.131 38.487 0.018 0.000 1.188 39 N HN 0.594 nan 8.380 nan 0.000 0.491 40 H N 1.181 120.255 119.070 0.007 0.000 2.353 40 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 40 H C 0.738 176.068 175.328 0.004 0.000 1.090 40 H CA 1.638 57.689 56.048 0.005 0.000 1.327 40 H CB -0.328 29.438 29.762 0.006 0.000 1.383 40 H HN 0.677 nan 8.280 nan 0.000 0.508 41 Q N 0.700 119.971 119.800 -0.882 0.000 2.376 41 Q HA -0.045 4.295 4.340 -0.000 0.000 0.211 41 Q C 1.080 176.948 176.000 -0.220 0.000 0.986 41 Q CA 1.121 56.587 55.803 -0.562 0.000 0.886 41 Q CB -0.049 28.406 28.738 -0.472 0.000 0.927 41 Q HN 0.890 nan 8.270 nan 0.000 0.457 42 G N 0.286 108.998 108.800 -0.146 0.000 2.134 42 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.209 42 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.209 42 G C -0.343 174.523 174.900 -0.056 0.000 0.993 42 G CA -0.081 44.976 45.100 -0.071 0.000 0.669 42 G HN 0.326 nan 8.290 nan 0.000 0.519 43 E N -0.132 120.030 120.200 -0.063 0.000 2.284 43 E HA 0.592 4.942 4.350 -0.000 0.000 0.255 43 E C -0.001 176.587 176.600 -0.020 0.000 1.052 43 E CA -0.837 55.539 56.400 -0.039 0.000 0.904 43 E CB 1.243 30.917 29.700 -0.043 0.000 1.217 43 E HN 0.440 nan 8.360 nan 0.000 0.438 44 E N 0.811 121.005 120.200 -0.010 0.000 2.250 44 E HA 0.360 4.710 4.350 -0.000 0.000 0.269 44 E C -0.678 175.927 176.600 0.007 0.000 1.018 44 E CA -0.385 56.015 56.400 -0.000 0.000 0.873 44 E CB 1.555 31.255 29.700 0.000 0.000 1.134 44 E HN 0.297 nan 8.360 nan 0.000 0.403 45 E N 1.139 121.349 120.200 0.017 0.000 2.422 45 E HA 0.073 4.423 4.350 -0.000 0.000 0.289 45 E C -1.296 175.325 176.600 0.034 0.000 0.985 45 E CA -0.325 56.090 56.400 0.025 0.000 0.812 45 E CB 1.497 31.215 29.700 0.030 0.000 1.226 45 E HN 0.410 nan 8.360 nan 0.000 0.419 46 E N 2.381 122.604 120.200 0.038 0.000 2.459 46 E HA -0.022 4.328 4.350 -0.000 0.000 0.264 46 E C 0.328 176.963 176.600 0.058 0.000 1.055 46 E CA -0.118 56.310 56.400 0.048 0.000 0.957 46 E CB 0.596 30.327 29.700 0.051 0.000 0.952 46 E HN 0.328 nan 8.360 nan 0.000 0.448 47 L N 2.432 123.698 121.223 0.070 0.000 2.472 47 L HA -0.023 4.317 4.340 -0.000 0.000 0.273 47 L C 0.040 176.957 176.870 0.078 0.000 1.254 47 L CA 0.661 55.553 54.840 0.088 0.000 0.823 47 L CB 0.333 42.454 42.059 0.103 0.000 1.096 47 L HN 0.501 nan 8.230 nan 0.000 0.521 48 I N 2.803 123.421 120.570 0.081 0.000 2.428 48 I HA 0.221 4.391 4.170 -0.000 0.000 0.279 48 I C 0.231 176.381 176.117 0.056 0.000 1.040 48 I CA -0.526 60.811 61.300 0.061 0.000 1.171 48 I CB 0.733 38.767 38.000 0.056 0.000 1.312 48 I HN 0.536 nan 8.210 nan 0.000 0.470 49 A N 8.164 131.018 122.820 0.056 0.000 2.316 49 A HA 0.633 4.953 4.320 -0.000 0.000 0.311 49 A C -0.281 177.319 177.584 0.026 0.000 1.339 49 A CA -0.361 51.710 52.037 0.056 0.000 0.960 49 A CB 0.251 19.293 19.000 0.069 0.000 1.152 49 A HN 0.664 nan 8.150 nan 0.000 0.547 50 L N 3.439 124.677 121.223 0.024 0.000 2.272 50 L HA 0.291 4.631 4.340 -0.000 0.000 0.289 50 L C -0.192 176.685 176.870 0.012 0.000 1.032 50 L CA -0.800 54.048 54.840 0.014 0.000 0.810 50 L CB 1.384 43.455 42.059 0.020 0.000 1.205 50 L HN 0.926 nan 8.230 nan 0.000 0.422 51 N N 3.826 122.528 118.700 0.002 0.000 2.498 51 N HA 0.435 5.175 4.740 -0.000 0.000 0.287 51 N C -0.227 175.316 175.510 0.055 0.000 1.097 51 N CA -0.716 52.341 53.050 0.012 0.000 0.973 51 N CB 0.938 39.421 38.487 -0.006 0.000 1.153 51 N HN 0.383 nan 8.380 nan 0.000 0.472 52 L N 0.720 121.996 121.223 0.089 0.000 2.484 52 L HA -0.184 4.156 4.340 -0.000 0.000 0.297 52 L C 1.071 178.028 176.870 0.144 0.000 1.292 52 L CA 1.062 55.979 54.840 0.127 0.000 0.827 52 L CB -0.109 42.038 42.059 0.145 0.000 1.077 52 L HN 1.105 nan 8.230 nan 0.000 0.560 53 S N -2.177 113.615 115.700 0.153 0.000 3.225 53 S HA -0.328 4.142 4.470 -0.000 0.000 0.308 53 S C 0.736 175.425 174.600 0.149 0.000 1.270 53 S CA 1.619 59.929 58.200 0.184 0.000 1.011 53 S CB -1.519 61.857 63.200 0.293 0.000 1.138 53 S HN 0.972 nan 8.310 nan 0.000 0.661 54 E N -0.046 120.206 120.200 0.087 0.000 2.444 54 E HA 0.520 4.870 4.350 -0.000 0.000 0.209 54 E C 1.851 178.473 176.600 0.037 0.000 0.806 54 E CA 0.311 56.731 56.400 0.032 0.000 1.240 54 E CB -0.330 29.363 29.700 -0.012 0.000 1.238 54 E HN 0.605 nan 8.360 nan 0.000 0.591 55 A N 1.643 124.495 122.820 0.053 0.000 1.898 55 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 55 A C 2.188 179.804 177.584 0.054 0.000 1.183 55 A CA 1.121 53.186 52.037 0.048 0.000 0.622 55 A CB -0.454 18.580 19.000 0.057 0.000 0.824 55 A HN 0.181 nan 8.150 nan 0.000 0.444 56 R N -0.172 120.373 120.500 0.074 0.000 2.139 56 R HA -0.122 4.218 4.340 -0.000 0.000 0.243 56 R C 1.740 178.072 176.300 0.053 0.000 1.145 56 R CA 1.628 57.772 56.100 0.073 0.000 0.976 56 R CB -0.345 30.011 30.300 0.094 0.000 0.866 56 R HN 0.552 nan 8.270 nan 0.000 0.449 57 L N -0.386 120.868 121.223 0.051 0.000 2.131 57 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 57 L C 2.345 179.228 176.870 0.023 0.000 1.087 57 L CA 0.554 55.415 54.840 0.036 0.000 0.767 57 L CB -0.240 41.840 42.059 0.035 0.000 0.917 57 L HN 0.053 nan 8.230 nan 0.000 0.441 58 V N 0.124 120.050 119.914 0.021 0.000 2.358 58 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 58 V C 2.334 178.434 176.094 0.009 0.000 1.047 58 V CA 1.553 63.861 62.300 0.013 0.000 1.035 58 V CB -0.227 31.605 31.823 0.013 0.000 0.658 58 V HN 0.293 nan 8.190 nan 0.000 0.452 59 I N 0.189 120.767 120.570 0.014 0.000 2.179 59 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 59 I C 2.623 178.740 176.117 -0.000 0.000 1.088 59 I CA 2.019 63.323 61.300 0.006 0.000 1.357 59 I CB -0.342 37.666 38.000 0.014 0.000 1.051 59 I HN 0.334 nan 8.210 nan 0.000 0.409 60 K N 1.325 121.729 120.400 0.008 0.000 1.991 60 K HA -0.281 4.039 4.320 -0.000 0.000 0.212 60 K C 1.990 178.587 176.600 -0.005 0.000 1.049 60 K CA 1.981 58.270 56.287 0.003 0.000 0.932 60 K CB -0.306 32.201 32.500 0.012 0.000 0.717 60 K HN 0.206 nan 8.250 nan 0.000 0.441 61 E N -0.230 119.970 120.200 0.000 0.000 2.113 61 E HA -0.315 4.035 4.350 -0.000 0.000 0.210 61 E C 1.895 178.488 176.600 -0.011 0.000 1.040 61 E CA 1.901 58.299 56.400 -0.002 0.000 0.847 61 E CB -0.254 29.447 29.700 0.002 0.000 0.755 61 E HN 0.553 nan 8.360 nan 0.000 0.459 62 A N 0.875 123.685 122.820 -0.016 0.000 1.854 62 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 62 A C 2.153 179.707 177.584 -0.051 0.000 1.192 62 A CA 0.698 52.717 52.037 -0.029 0.000 0.611 62 A CB -0.619 18.364 19.000 -0.028 0.000 0.832 62 A HN 0.255 nan 8.150 nan 0.000 0.442 63 L N 0.043 121.233 121.223 -0.055 0.000 2.211 63 L HA -0.215 4.125 4.340 -0.000 0.000 0.216 63 L C 2.477 179.299 176.870 -0.080 0.000 1.092 63 L CA 1.679 56.472 54.840 -0.079 0.000 0.767 63 L CB -0.844 41.181 42.059 -0.055 0.000 0.894 63 L HN 0.292 nan 8.230 nan 0.000 0.437 64 V N -0.727 119.159 119.914 -0.048 0.000 2.283 64 V HA -0.191 3.929 4.120 -0.000 0.000 0.239 64 V C 2.158 178.234 176.094 -0.029 0.000 1.035 64 V CA 1.160 63.440 62.300 -0.033 0.000 1.018 64 V CB -0.352 31.462 31.823 -0.015 0.000 0.658 64 V HN 0.334 nan 8.190 nan 0.000 0.459 65 E N -0.417 119.771 120.200 -0.021 0.000 2.501 65 E HA -0.234 4.116 4.350 -0.000 0.000 0.203 65 E C 2.199 178.790 176.600 -0.015 0.000 1.072 65 E CA 0.600 56.995 56.400 -0.008 0.000 0.885 65 E CB -0.021 29.677 29.700 -0.003 0.000 0.813 65 E HN 0.364 nan 8.360 nan 0.000 0.556 66 R N 0.540 121.003 120.500 -0.061 0.000 2.055 66 R HA -0.021 4.319 4.340 -0.000 0.000 0.221 66 R C 2.380 178.619 176.300 -0.102 0.000 1.154 66 R CA 0.745 56.767 56.100 -0.130 0.000 0.975 66 R CB -0.095 30.045 30.300 -0.267 0.000 0.869 66 R HN -0.030 nan 8.270 nan 0.000 0.437 67 R N 0.734 121.170 120.500 -0.107 0.000 2.140 67 R HA -0.228 4.112 4.340 -0.000 0.000 0.250 67 R C 2.134 178.497 176.300 0.105 0.000 1.150 67 R CA 2.027 58.127 56.100 0.000 0.000 0.966 67 R CB -0.184 30.114 30.300 -0.003 0.000 0.869 67 R HN 0.264 nan 8.270 nan 0.000 0.445 68 R N -0.188 120.351 120.500 0.065 0.000 2.092 68 R HA -0.079 4.261 4.340 -0.000 0.000 0.226 68 R C 2.219 178.585 176.300 0.110 0.000 1.140 68 R CA 1.525 57.669 56.100 0.073 0.000 0.910 68 R CB -0.554 29.772 30.300 0.043 0.000 0.822 68 R HN 0.277 nan 8.270 nan 0.000 0.433 69 A N 0.024 122.912 122.820 0.113 0.000 2.277 69 A HA -0.119 4.201 4.320 -0.000 0.000 0.208 69 A C 1.164 178.885 177.584 0.228 0.000 1.202 69 A CA 0.849 52.965 52.037 0.131 0.000 0.762 69 A CB -0.441 18.626 19.000 0.111 0.000 0.770 69 A HN 0.293 nan 8.150 nan 0.000 0.487 70 F N -0.854 119.097 119.950 0.002 0.000 2.664 70 F HA 0.303 4.830 4.527 -0.000 0.000 0.303 70 F C 1.449 177.250 175.800 0.002 0.000 1.092 70 F CA 0.313 58.314 58.000 0.002 0.000 1.305 70 F CB 0.385 39.387 39.000 0.002 0.000 1.054 70 F HN 0.139 nan 8.300 nan 0.000 0.565 71 K N -1.281 119.186 120.400 0.112 0.000 2.554 71 K HA 0.203 4.523 4.320 -0.000 0.000 0.211 71 K C 1.593 178.207 176.600 0.024 0.000 1.226 71 K CA -0.083 56.232 56.287 0.047 0.000 1.025 71 K CB 0.741 33.279 32.500 0.063 0.000 1.021 71 K HN 0.017 nan 8.250 nan 0.000 0.600 72 R N 0.649 121.168 120.500 0.031 0.000 2.276 72 R HA -0.009 4.331 4.340 -0.000 0.000 0.203 72 R C 1.602 177.901 176.300 -0.002 0.000 1.017 72 R CA 1.446 57.558 56.100 0.019 0.000 1.010 72 R CB 0.161 30.478 30.300 0.028 0.000 0.900 72 R HN 0.067 nan 8.270 nan 0.000 0.469 73 S N -1.351 114.336 115.700 -0.022 0.000 2.603 73 S HA 0.109 4.579 4.470 -0.000 0.000 0.232 73 S C 1.357 175.923 174.600 -0.058 0.000 1.016 73 S CA -0.511 57.661 58.200 -0.046 0.000 0.976 73 S CB 0.584 63.741 63.200 -0.071 0.000 0.921 73 S HN 0.147 nan 8.310 nan 0.000 0.516 74 Q N 1.055 120.825 119.800 -0.050 0.000 2.425 74 Q HA 0.212 4.552 4.340 -0.000 0.000 0.204 74 Q C 1.265 177.249 176.000 -0.027 0.000 0.933 74 Q CA 0.355 56.129 55.803 -0.047 0.000 0.939 74 Q CB 0.019 28.734 28.738 -0.039 0.000 1.044 74 Q HN 0.589 nan 8.270 nan 0.000 0.513 75 K N 0.445 120.834 120.400 -0.019 0.000 2.217 75 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 75 K C 0.933 177.525 176.600 -0.015 0.000 1.051 75 K CA 0.738 57.018 56.287 -0.012 0.000 0.952 75 K CB 0.321 32.817 32.500 -0.006 0.000 0.736 75 K HN -0.067 nan 8.250 nan 0.000 0.453 119 R N 1.599 121.867 120.500 -0.386 0.000 3.667 119 R HA -0.363 3.977 4.340 -0.000 0.000 0.512 119 R C 1.385 177.607 176.300 -0.130 0.000 0.242 119 R CA 2.669 58.589 56.100 -0.299 0.000 1.587 119 R CB -1.041 29.092 30.300 -0.280 0.000 0.889 119 R HN 0.538 nan 8.270 nan 0.000 0.605 120 E N 0.265 120.415 120.200 -0.084 0.000 2.253 120 E HA -0.267 4.083 4.350 -0.000 0.000 0.202 120 E C 1.816 178.391 176.600 -0.042 0.000 1.014 120 E CA 1.913 58.287 56.400 -0.044 0.000 0.823 120 E CB -0.091 29.590 29.700 -0.032 0.000 0.736 120 E HN 0.343 nan 8.360 nan 0.000 0.478 121 K N 0.139 120.504 120.400 -0.059 0.000 2.148 121 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 121 K C 1.907 178.485 176.600 -0.037 0.000 1.050 121 K CA 0.776 57.036 56.287 -0.045 0.000 0.942 121 K CB 0.015 32.483 32.500 -0.053 0.000 0.724 121 K HN 0.142 nan 8.250 nan 0.000 0.446 122 E N 0.669 120.842 120.200 -0.045 0.000 2.285 122 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 122 E C 1.869 178.463 176.600 -0.009 0.000 0.997 122 E CA 0.153 56.537 56.400 -0.028 0.000 0.845 122 E CB 0.169 29.849 29.700 -0.033 0.000 0.782 122 E HN 0.231 nan 8.360 nan 0.000 0.491 123 L N 0.577 121.796 121.223 -0.007 0.000 2.046 123 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 123 L C 2.458 179.332 176.870 0.006 0.000 1.077 123 L CA 1.332 56.176 54.840 0.008 0.000 0.747 123 L CB -0.366 41.699 42.059 0.010 0.000 0.896 123 L HN 0.170 nan 8.230 nan 0.000 0.432 124 E N 0.084 120.284 120.200 -0.000 0.000 2.028 124 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 124 E C 2.281 178.881 176.600 -0.000 0.000 0.984 124 E CA 1.412 57.812 56.400 0.000 0.000 0.800 124 E CB 0.058 29.756 29.700 -0.003 0.000 0.758 124 E HN 0.477 nan 8.360 nan 0.000 0.448 125 S N 0.359 116.056 115.700 -0.004 0.000 2.462 125 S HA -0.158 4.312 4.470 -0.000 0.000 0.243 125 S C 1.861 176.461 174.600 -0.001 0.000 1.003 125 S CA 0.857 59.055 58.200 -0.004 0.000 0.970 125 S CB -0.261 62.934 63.200 -0.009 0.000 0.762 125 S HN 0.219 nan 8.310 nan 0.000 0.510 126 I N 1.040 121.612 120.570 0.002 0.000 2.729 126 I HA -0.008 4.162 4.170 -0.000 0.000 0.256 126 I C 1.860 177.980 176.117 0.004 0.000 1.115 126 I CA 0.673 61.976 61.300 0.005 0.000 1.446 126 I CB -0.182 37.825 38.000 0.012 0.000 1.176 126 I HN 0.121 nan 8.210 nan 0.000 0.446 127 D N 0.727 121.131 120.400 0.008 0.000 2.203 127 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 127 D C 2.181 178.484 176.300 0.005 0.000 0.997 127 D CA 1.151 55.156 54.000 0.008 0.000 0.863 127 D CB -0.191 40.615 40.800 0.010 0.000 0.928 127 D HN 0.113 nan 8.370 nan 0.000 0.458 128 V N 0.435 120.351 119.914 0.004 0.000 2.255 128 V HA -0.190 3.930 4.120 -0.000 0.000 0.243 128 V C 2.399 178.493 176.094 -0.000 0.000 1.038 128 V CA 1.007 63.309 62.300 0.004 0.000 1.008 128 V CB -0.480 31.346 31.823 0.004 0.000 0.645 128 V HN 0.171 nan 8.190 nan 0.000 0.449 129 L N -0.360 120.860 121.223 -0.005 0.000 2.151 129 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 129 L C 2.056 178.910 176.870 -0.026 0.000 1.084 129 L CA 1.936 56.767 54.840 -0.016 0.000 0.764 129 L CB -0.635 41.414 42.059 -0.017 0.000 0.891 129 L HN 0.223 nan 8.230 nan 0.000 0.435 130 L N -1.049 120.164 121.223 -0.017 0.000 2.013 130 L HA -0.144 4.196 4.340 -0.000 0.000 0.204 130 L C 2.081 178.944 176.870 -0.011 0.000 1.081 130 L CA 1.178 56.006 54.840 -0.019 0.000 0.751 130 L CB -0.720 41.334 42.059 -0.008 0.000 0.901 130 L HN 0.184 nan 8.230 nan 0.000 0.440 131 E N -0.016 120.185 120.200 0.002 0.000 2.517 131 E HA -0.215 4.135 4.350 -0.000 0.000 0.207 131 E C 1.561 178.173 176.600 0.021 0.000 1.144 131 E CA 0.442 56.849 56.400 0.012 0.000 0.920 131 E CB 0.046 29.754 29.700 0.014 0.000 0.867 131 E HN 0.560 nan 8.360 nan 0.000 0.580 132 Q N -1.272 118.536 119.800 0.013 0.000 2.631 132 Q HA 0.013 4.353 4.340 -0.000 0.000 0.220 132 Q C 1.866 177.872 176.000 0.011 0.000 0.819 132 Q CA 1.209 57.031 55.803 0.030 0.000 0.914 132 Q CB 0.463 29.214 28.738 0.020 0.000 1.248 132 Q HN 0.296 nan 8.270 nan 0.000 0.629 133 T N -1.188 113.316 114.554 -0.084 0.000 3.134 133 T HA 0.250 4.600 4.350 -0.000 0.000 0.260 133 T C 0.536 175.127 174.700 -0.182 0.000 1.027 133 T CA -0.176 61.775 62.100 -0.247 0.000 0.913 133 T CB 0.364 69.027 68.868 -0.341 0.000 1.046 133 T HN -0.119 nan 8.240 nan 0.000 0.553 134 T N 0.616 115.125 114.554 -0.076 0.000 2.948 134 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 134 T C 1.512 176.207 174.700 -0.009 0.000 1.019 134 T CA -0.249 61.824 62.100 -0.046 0.000 1.013 134 T CB 1.404 70.255 68.868 -0.028 0.000 1.117 134 T HN 0.193 nan 8.240 nan 0.000 0.533 135 G N -0.270 108.528 108.800 -0.003 0.000 2.625 135 G HA2 0.234 4.194 3.960 -0.000 0.000 0.214 135 G HA3 0.234 4.194 3.960 -0.000 0.000 0.214 135 G C 1.336 176.245 174.900 0.015 0.000 1.132 135 G CA 0.554 45.662 45.100 0.013 0.000 0.782 135 G HN 1.304 nan 8.290 nan 0.000 0.538 136 G N 0.749 109.555 108.800 0.011 0.000 2.205 136 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.269 136 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.269 136 G C 0.808 175.714 174.900 0.011 0.000 0.977 136 G CA 0.990 46.097 45.100 0.012 0.000 0.652 136 G HN 0.939 nan 8.290 nan 0.000 0.539 137 N N -1.161 117.544 118.700 0.009 0.000 2.240 137 N HA 0.098 4.838 4.740 -0.000 0.000 0.240 137 N C 0.278 175.790 175.510 0.004 0.000 1.277 137 N CA -0.404 52.650 53.050 0.007 0.000 0.873 137 N CB 0.260 38.752 38.487 0.009 0.000 1.222 137 N HN 0.133 nan 8.380 nan 0.000 0.507 138 N N 2.375 121.077 118.700 0.002 0.000 2.575 138 N HA 0.020 4.760 4.740 -0.000 0.000 0.275 138 N C 0.881 176.390 175.510 -0.002 0.000 1.202 138 N CA 0.000 53.049 53.050 -0.002 0.000 0.945 138 N CB 0.465 38.949 38.487 -0.005 0.000 1.247 138 N HN 0.326 nan 8.380 nan 0.000 0.510 139 K N -0.849 119.551 120.400 -0.000 0.000 2.304 139 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 139 K C 0.971 177.569 176.600 -0.004 0.000 1.044 139 K CA 1.469 57.756 56.287 0.001 0.000 0.932 139 K CB 0.084 32.585 32.500 0.001 0.000 0.735 139 K HN 0.054 nan 8.250 nan 0.000 0.468 140 D N 0.521 120.916 120.400 -0.009 0.000 2.077 140 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 140 D C 1.801 178.091 176.300 -0.016 0.000 0.986 140 D CA 1.087 55.075 54.000 -0.019 0.000 0.829 140 D CB -0.359 40.427 40.800 -0.023 0.000 0.983 140 D HN 0.154 nan 8.370 nan 0.000 0.453 141 L N 1.686 122.902 121.223 -0.011 0.000 2.012 141 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 141 L C 2.048 178.922 176.870 0.006 0.000 1.073 141 L CA 1.769 56.605 54.840 -0.006 0.000 0.748 141 L CB -0.533 41.522 42.059 -0.008 0.000 0.891 141 L HN -0.082 nan 8.230 nan 0.000 0.431 142 K N -0.557 119.847 120.400 0.007 0.000 2.000 142 K HA -0.225 4.095 4.320 -0.000 0.000 0.218 142 K C 1.851 178.468 176.600 0.029 0.000 1.053 142 K CA 1.869 58.166 56.287 0.017 0.000 0.946 142 K CB -0.416 32.093 32.500 0.016 0.000 0.723 142 K HN 0.396 nan 8.250 nan 0.000 0.446 143 N N 0.156 118.869 118.700 0.021 0.000 2.430 143 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 143 N C 1.475 177.005 175.510 0.034 0.000 1.032 143 N CA 1.233 54.300 53.050 0.028 0.000 0.893 143 N CB -0.127 38.362 38.487 0.003 0.000 0.957 143 N HN 0.252 nan 8.380 nan 0.000 0.442 144 T N 0.606 115.170 114.554 0.017 0.000 3.009 144 T HA 0.106 4.456 4.350 -0.000 0.000 0.258 144 T C 1.879 176.633 174.700 0.091 0.000 1.063 144 T CA 0.375 62.487 62.100 0.020 0.000 1.139 144 T CB 0.167 69.028 68.868 -0.012 0.000 0.890 144 T HN 0.062 nan 8.240 nan 0.000 0.471 145 M N 1.414 121.058 119.600 0.073 0.000 2.200 145 M HA 0.087 4.567 4.480 -0.000 0.000 0.265 145 M C 2.161 178.528 176.300 0.110 0.000 1.066 145 M CA 1.132 56.481 55.300 0.082 0.000 1.127 145 M CB -1.124 31.506 32.600 0.050 0.000 1.379 145 M HN 0.308 nan 8.290 nan 0.000 0.420 146 Q N -0.853 119.017 119.800 0.116 0.000 1.917 146 Q HA -0.226 4.114 4.340 -0.000 0.000 0.205 146 Q C 2.108 178.230 176.000 0.203 0.000 0.988 146 Q CA 2.066 57.951 55.803 0.137 0.000 0.851 146 Q CB -0.765 28.050 28.738 0.129 0.000 0.916 146 Q HN 0.493 nan 8.270 nan 0.000 0.424 147 Y N 1.513 121.853 120.300 0.067 0.000 2.002 147 Y HA -0.343 4.207 4.550 0.000 0.000 0.268 147 Y C 2.121 178.072 175.900 0.085 0.000 1.177 147 Y CA 1.852 59.965 58.100 0.022 0.000 1.111 147 Y CB -0.515 37.853 38.460 -0.152 0.000 0.952 147 Y HN 0.117 nan 8.280 nan 0.000 0.491 148 L N -0.736 120.711 121.223 0.374 0.000 2.197 148 L HA -0.284 4.056 4.340 -0.000 0.000 0.215 148 L C 2.277 179.234 176.870 0.145 0.000 1.095 148 L CA 2.239 57.226 54.840 0.246 0.000 0.764 148 L CB -0.489 41.689 42.059 0.198 0.000 0.897 148 L HN 0.434 nan 8.230 nan 0.000 0.436 149 T N -1.801 112.837 114.554 0.139 0.000 3.022 149 T HA 0.015 4.365 4.350 -0.000 0.000 0.250 149 T C 1.528 176.308 174.700 0.134 0.000 1.060 149 T CA 0.105 62.276 62.100 0.118 0.000 1.013 149 T CB 0.096 69.015 68.868 0.085 0.000 0.982 149 T HN 0.289 nan 8.240 nan 0.000 0.508 150 N N 0.223 119.023 118.700 0.167 0.000 2.278 150 N HA 0.109 4.849 4.740 -0.000 0.000 0.181 150 N C 0.826 176.368 175.510 0.054 0.000 1.023 150 N CA 0.857 53.995 53.050 0.146 0.000 0.862 150 N CB -0.055 38.544 38.487 0.188 0.000 1.003 150 N HN 0.337 nan 8.380 nan 0.000 0.431 151 F N 1.810 121.636 119.950 -0.207 0.000 2.797 151 F HA 0.166 4.693 4.527 0.000 0.000 0.302 151 F C 1.252 176.947 175.800 -0.176 0.000 1.130 151 F CA -0.425 57.413 58.000 -0.270 0.000 1.387 151 F CB -0.606 38.078 39.000 -0.528 0.000 1.107 151 F HN -0.193 nan 8.300 nan 0.000 0.577 152 S N 0.387 116.141 115.700 0.090 0.000 2.569 152 S HA 0.148 4.618 4.470 -0.000 0.000 0.274 152 S C 1.016 175.614 174.600 -0.003 0.000 1.353 152 S CA -0.466 57.791 58.200 0.095 0.000 1.023 152 S CB 1.009 64.294 63.200 0.142 0.000 0.876 152 S HN 0.404 nan 8.310 nan 0.000 0.540 153 R N -0.307 120.172 120.500 -0.034 0.000 2.535 153 R HA 0.356 4.696 4.340 -0.000 0.000 0.323 153 R C -1.331 174.347 176.300 -1.037 0.000 0.979 153 R CA 0.040 55.842 56.100 -0.496 0.000 1.120 153 R CB 0.344 30.278 30.300 -0.609 0.000 1.306 153 R HN 0.629 nan 8.270 nan 0.000 0.540 154 F N -1.524 118.468 119.950 0.070 0.000 2.615 154 F HA 0.371 4.898 4.527 -0.000 0.000 0.312 154 F C 0.732 176.571 175.800 0.065 0.000 1.119 154 F CA -0.952 57.085 58.000 0.062 0.000 0.979 154 F CB 1.495 40.515 39.000 0.034 0.000 1.266 154 F HN -0.326 nan 8.300 nan 0.000 0.444 155 R N -0.067 120.554 120.500 0.203 0.000 2.316 155 R HA 0.199 4.539 4.340 -0.000 0.000 0.201 155 R C -0.666 175.694 176.300 0.100 0.000 0.888 155 R CA 0.240 56.411 56.100 0.118 0.000 1.041 155 R CB 0.420 30.754 30.300 0.056 0.000 1.115 155 R HN 0.596 nan 8.270 nan 0.000 0.559 156 D N 1.096 121.568 120.400 0.120 0.000 2.280 156 D HA -0.003 4.637 4.640 -0.000 0.000 0.236 156 D C -0.014 176.325 176.300 0.064 0.000 1.082 156 D CA -0.054 53.993 54.000 0.079 0.000 0.834 156 D CB 2.196 43.038 40.800 0.070 0.000 1.100 156 D HN 0.048 nan 8.370 nan 0.000 0.486 157 Q N 2.083 121.906 119.800 0.039 0.000 2.576 157 Q HA -0.169 4.171 4.340 -0.000 0.000 0.218 157 Q C 0.932 176.935 176.000 0.005 0.000 0.983 157 Q CA 1.515 57.329 55.803 0.018 0.000 0.920 157 Q CB 0.175 28.921 28.738 0.013 0.000 0.973 157 Q HN 0.513 nan 8.270 nan 0.000 0.528 158 E N -1.867 118.344 120.200 0.017 0.000 2.162 158 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 158 E C 1.752 178.357 176.600 0.010 0.000 0.953 158 E CA 1.138 57.544 56.400 0.011 0.000 0.849 158 E CB 0.284 29.996 29.700 0.019 0.000 0.810 158 E HN 0.579 nan 8.360 nan 0.000 0.470 159 T N -0.371 114.207 114.554 0.041 0.000 2.701 159 T HA -0.108 4.242 4.350 -0.000 0.000 0.263 159 T C 2.114 176.774 174.700 -0.065 0.000 1.040 159 T CA 1.001 63.141 62.100 0.066 0.000 1.147 159 T CB -0.674 68.323 68.868 0.215 0.000 0.865 159 T HN -0.068 nan 8.240 nan 0.000 0.426 160 V N 2.112 121.955 119.914 -0.119 0.000 2.568 160 V HA -0.036 4.084 4.120 -0.000 0.000 0.253 160 V C 2.981 178.953 176.094 -0.204 0.000 1.072 160 V CA 1.631 63.746 62.300 -0.308 0.000 1.084 160 V CB -1.563 30.153 31.823 -0.178 0.000 0.676 160 V HN 0.706 nan 8.190 nan 0.000 0.469 161 G N -0.235 108.502 108.800 -0.105 0.000 2.402 161 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 161 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 161 G C 1.755 176.609 174.900 -0.077 0.000 1.162 161 G CA 0.954 46.010 45.100 -0.073 0.000 0.777 161 G HN 0.599 nan 8.290 nan 0.000 0.539 162 A N 0.160 122.937 122.820 -0.072 0.000 1.898 162 A HA 0.123 4.443 4.320 -0.000 0.000 0.216 162 A C 2.582 180.114 177.584 -0.087 0.000 1.181 162 A CA 1.610 53.613 52.037 -0.057 0.000 0.620 162 A CB -0.713 18.270 19.000 -0.028 0.000 0.819 162 A HN 0.232 nan 8.150 nan 0.000 0.442 163 V N 0.516 120.335 119.914 -0.159 0.000 2.250 163 V HA -0.357 3.763 4.120 -0.000 0.000 0.253 163 V C 2.445 178.453 176.094 -0.143 0.000 1.065 163 V CA 2.438 64.613 62.300 -0.209 0.000 1.039 163 V CB -0.645 30.896 31.823 -0.470 0.000 0.647 163 V HN 0.597 nan 8.190 nan 0.000 0.446 164 I N -0.774 119.714 120.570 -0.138 0.000 2.202 164 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 164 I C 2.607 178.689 176.117 -0.059 0.000 1.091 164 I CA 1.538 62.784 61.300 -0.090 0.000 1.368 164 I CB -0.530 37.422 38.000 -0.080 0.000 1.058 164 I HN 0.382 nan 8.210 nan 0.000 0.410 165 Q N 0.163 119.932 119.800 -0.052 0.000 2.368 165 Q HA -0.215 4.125 4.340 -0.000 0.000 0.210 165 Q C 2.024 178.006 176.000 -0.030 0.000 0.982 165 Q CA 1.159 56.941 55.803 -0.034 0.000 0.884 165 Q CB -0.046 28.675 28.738 -0.028 0.000 0.933 165 Q HN 0.416 nan 8.270 nan 0.000 0.460 166 L N 0.011 121.211 121.223 -0.038 0.000 2.056 166 L HA -0.060 4.280 4.340 -0.000 0.000 0.202 166 L C 1.902 178.755 176.870 -0.029 0.000 1.086 166 L CA 1.419 56.242 54.840 -0.030 0.000 0.758 166 L CB -0.667 41.374 42.059 -0.030 0.000 0.912 166 L HN 0.111 nan 8.230 nan 0.000 0.446 167 L N -0.164 121.036 121.223 -0.037 0.000 2.127 167 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 167 L C 2.091 178.942 176.870 -0.031 0.000 1.089 167 L CA 1.229 56.048 54.840 -0.035 0.000 0.757 167 L CB -0.773 41.260 42.059 -0.042 0.000 0.899 167 L HN 0.285 nan 8.230 nan 0.000 0.434 168 K N 0.291 120.674 120.400 -0.029 0.000 2.665 168 K HA -0.051 4.269 4.320 -0.000 0.000 0.196 168 K C 1.616 178.205 176.600 -0.018 0.000 1.021 168 K CA 0.811 57.086 56.287 -0.020 0.000 1.066 168 K CB -0.054 32.436 32.500 -0.017 0.000 0.849 168 K HN 0.403 nan 8.250 nan 0.000 0.500 169 S N -2.078 113.610 115.700 -0.021 0.000 2.523 169 S HA 0.007 4.477 4.470 -0.000 0.000 0.217 169 S C 1.540 176.126 174.600 -0.022 0.000 0.996 169 S CA -0.152 58.038 58.200 -0.018 0.000 0.921 169 S CB 0.389 63.579 63.200 -0.016 0.000 0.829 169 S HN 0.078 nan 8.310 nan 0.000 0.495 170 T N 1.253 115.789 114.554 -0.030 0.000 2.812 170 T HA 0.312 4.662 4.350 -0.000 0.000 0.264 170 T C 1.824 176.491 174.700 -0.055 0.000 1.042 170 T CA 1.128 63.203 62.100 -0.041 0.000 1.140 170 T CB -0.912 67.926 68.868 -0.049 0.000 0.870 170 T HN 1.019 nan 8.240 nan 0.000 0.445 171 G N 0.990 109.757 108.800 -0.055 0.000 2.175 171 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 171 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 171 G C 0.134 174.940 174.900 -0.157 0.000 0.982 171 G CA -0.088 44.972 45.100 -0.067 0.000 0.641 171 G HN 0.507 nan 8.290 nan 0.000 0.527 172 L N 1.374 122.504 121.223 -0.154 0.000 2.482 172 L HA 0.298 4.638 4.340 -0.000 0.000 0.273 172 L C 1.018 177.774 176.870 -0.191 0.000 1.228 172 L CA -0.660 54.040 54.840 -0.234 0.000 0.827 172 L CB 0.271 42.263 42.059 -0.112 0.000 1.099 172 L HN 0.187 nan 8.230 nan 0.000 0.494 173 H N 1.829 120.923 119.070 0.041 0.000 2.582 173 H HA 0.121 4.677 4.556 0.000 0.000 0.345 173 H C -1.600 173.771 175.328 0.072 0.000 1.104 173 H CA -2.262 53.822 56.048 0.060 0.000 1.390 173 H CB 0.794 30.602 29.762 0.076 0.000 1.461 173 H HN 0.321 nan 8.280 nan 0.000 0.551 174 P HA -0.248 nan 4.420 nan 0.000 0.220 174 P C 1.467 178.861 177.300 0.158 0.000 1.155 174 P CA 1.438 64.623 63.100 0.142 0.000 0.880 174 P CB -0.029 31.753 31.700 0.136 0.000 0.790 175 F N 0.075 120.058 119.950 0.054 0.000 2.293 175 F HA -0.109 4.418 4.527 0.000 0.000 0.300 175 F C 1.850 177.668 175.800 0.030 0.000 1.086 175 F CA 1.333 59.349 58.000 0.027 0.000 1.375 175 F CB -0.369 38.644 39.000 0.021 0.000 1.045 175 F HN -0.042 nan 8.300 nan 0.000 0.516 176 E N -0.486 119.720 120.200 0.011 0.000 2.033 176 E HA -0.061 4.289 4.350 -0.000 0.000 0.189 176 E C 1.512 178.049 176.600 -0.104 0.000 0.979 176 E CA 1.094 57.446 56.400 -0.081 0.000 0.802 176 E CB -0.270 29.436 29.700 0.011 0.000 0.763 176 E HN 0.078 nan 8.360 nan 0.000 0.449 177 V N 0.809 120.698 119.914 -0.043 0.000 3.306 177 V HA -0.028 4.092 4.120 -0.000 0.000 0.309 177 V C 0.682 176.738 176.094 -0.064 0.000 1.173 177 V CA 1.097 63.370 62.300 -0.044 0.000 1.324 177 V CB -1.344 30.470 31.823 -0.016 0.000 1.036 177 V HN 0.332 nan 8.190 nan 0.000 0.420 178 A N -1.357 121.390 122.820 -0.122 0.000 1.621 178 A HA 0.127 4.447 4.320 -0.000 0.000 0.212 178 A C 1.818 179.294 177.584 -0.179 0.000 1.760 178 A CA -0.046 51.911 52.037 -0.135 0.000 1.251 178 A CB -0.021 18.889 19.000 -0.151 0.000 1.168 178 A HN 0.287 nan 8.150 nan 0.000 0.463 179 Q N 0.517 120.122 119.800 -0.324 0.000 2.181 179 Q HA -0.082 4.258 4.340 -0.000 0.000 0.205 179 Q C 2.001 177.921 176.000 -0.133 0.000 0.980 179 Q CA 1.323 56.956 55.803 -0.283 0.000 0.862 179 Q CB -0.331 28.161 28.738 -0.411 0.000 0.905 179 Q HN 0.712 nan 8.270 nan 0.000 0.429 180 L N -0.740 120.417 121.223 -0.110 0.000 2.056 180 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 180 L C 2.283 179.144 176.870 -0.015 0.000 1.078 180 L CA 1.277 56.085 54.840 -0.053 0.000 0.749 180 L CB -0.752 41.279 42.059 -0.047 0.000 0.901 180 L HN 0.271 nan 8.230 nan 0.000 0.433 181 G N -0.915 107.874 108.800 -0.019 0.000 2.443 181 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 181 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 181 G C 1.398 176.365 174.900 0.112 0.000 1.131 181 G CA 0.901 46.019 45.100 0.029 0.000 0.775 181 G HN 0.503 nan 8.290 nan 0.000 0.547 182 S N -0.762 114.973 115.700 0.060 0.000 2.568 182 S HA 0.515 4.985 4.470 -0.000 0.000 0.232 182 S C 0.172 174.803 174.600 0.051 0.000 0.975 182 S CA -0.478 57.772 58.200 0.084 0.000 0.949 182 S CB 0.216 63.459 63.200 0.071 0.000 0.829 182 S HN 0.098 nan 8.310 nan 0.000 0.479 183 L N 2.227 123.467 121.223 0.028 0.000 2.349 183 L HA 0.688 5.028 4.340 -0.000 0.000 0.278 183 L C 0.226 177.100 176.870 0.006 0.000 0.996 183 L CA -0.952 53.895 54.840 0.013 0.000 0.825 183 L CB 1.739 43.794 42.059 -0.006 0.000 1.243 183 L HN 0.235 nan 8.230 nan 0.000 0.412 184 A N 2.382 125.198 122.820 -0.006 0.000 2.520 184 A HA 0.356 4.676 4.320 -0.000 0.000 0.235 184 A C -0.316 177.260 177.584 -0.013 0.000 1.065 184 A CA 0.198 52.223 52.037 -0.021 0.000 0.764 184 A CB 0.091 19.066 19.000 -0.041 0.000 1.002 184 A HN 0.795 nan 8.150 nan 0.000 0.502 185 C N 1.766 121.058 119.300 -0.013 0.000 2.947 185 C HA 0.354 4.814 4.460 -0.000 0.000 0.401 185 C C 0.397 175.380 174.990 -0.011 0.000 1.019 185 C CA -0.769 58.243 59.018 -0.010 0.000 1.230 185 C CB 1.230 28.966 27.740 -0.006 0.000 1.644 185 C HN 0.996 nan 8.230 nan 0.000 0.523 186 D N 0.737 121.130 120.400 -0.012 0.000 2.431 186 D HA 0.087 4.727 4.640 -0.000 0.000 0.235 186 D C 0.728 177.023 176.300 -0.008 0.000 0.980 186 D CA 0.978 54.971 54.000 -0.012 0.000 0.912 186 D CB 0.486 41.277 40.800 -0.015 0.000 1.056 186 D HN 0.591 nan 8.370 nan 0.000 0.494 187 T N -0.144 114.406 114.554 -0.007 0.000 2.949 187 T HA 0.543 4.893 4.350 -0.000 0.000 0.287 187 T C 1.085 175.782 174.700 -0.004 0.000 1.034 187 T CA -0.473 61.624 62.100 -0.005 0.000 1.018 187 T CB 2.201 71.067 68.868 -0.004 0.000 1.135 187 T HN -0.068 nan 8.240 nan 0.000 0.532 188 A N 0.207 123.025 122.820 -0.003 0.000 2.014 188 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 188 A C 1.926 179.509 177.584 -0.001 0.000 1.163 188 A CA 1.230 53.266 52.037 -0.002 0.000 0.652 188 A CB -0.545 18.454 19.000 -0.002 0.000 0.808 188 A HN 0.841 nan 8.150 nan 0.000 0.449 189 D N -0.363 120.037 120.400 -0.000 0.000 2.103 189 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 189 D C 1.884 178.186 176.300 0.002 0.000 0.978 189 D CA 1.367 55.368 54.000 0.002 0.000 0.829 189 D CB -0.182 40.619 40.800 0.002 0.000 0.981 189 D HN 0.630 nan 8.370 nan 0.000 0.464 190 E N -0.125 120.075 120.200 0.000 0.000 2.209 190 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 190 E C 1.630 178.230 176.600 0.000 0.000 0.993 190 E CA 1.087 57.487 56.400 0.000 0.000 0.819 190 E CB 0.084 29.783 29.700 -0.003 0.000 0.745 190 E HN 0.239 nan 8.360 nan 0.000 0.477 191 A N 1.381 124.200 122.820 -0.001 0.000 1.903 191 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 191 A C 1.699 179.284 177.584 0.001 0.000 1.387 191 A CA 0.875 52.910 52.037 -0.003 0.000 0.604 191 A CB -0.324 18.673 19.000 -0.006 0.000 1.043 191 A HN 0.077 nan 8.150 nan 0.000 0.481 192 K N 0.128 120.530 120.400 0.002 0.000 2.588 192 K HA -0.118 4.202 4.320 -0.000 0.000 0.196 192 K C 1.089 177.696 176.600 0.013 0.000 1.044 192 K CA 1.413 57.704 56.287 0.007 0.000 0.934 192 K CB -0.460 32.044 32.500 0.006 0.000 0.773 192 K HN 0.486 nan 8.250 nan 0.000 0.489 193 T N 0.435 114.996 114.554 0.012 0.000 3.056 193 T HA 0.172 4.522 4.350 -0.000 0.000 0.243 193 T C 1.403 176.115 174.700 0.020 0.000 0.995 193 T CA -0.104 62.005 62.100 0.016 0.000 1.091 193 T CB 0.327 69.203 68.868 0.012 0.000 0.990 193 T HN 0.078 nan 8.240 nan 0.000 0.464 194 L N 1.205 122.437 121.223 0.015 0.000 2.612 194 L HA 0.422 4.762 4.340 -0.000 0.000 0.230 194 L C 0.092 176.973 176.870 0.019 0.000 1.140 194 L CA 0.679 55.530 54.840 0.018 0.000 0.896 194 L CB 0.010 42.076 42.059 0.011 0.000 1.065 194 L HN 0.229 nan 8.230 nan 0.000 0.447 195 I N -0.229 120.354 120.570 0.022 0.000 2.857 195 I HA 0.105 4.275 4.170 -0.000 0.000 0.314 195 I C -1.618 174.525 176.117 0.042 0.000 1.527 195 I CA -0.667 60.649 61.300 0.028 0.000 0.786 195 I CB 1.139 39.136 38.000 -0.005 0.000 2.127 195 I HN -0.150 nan 8.210 nan 0.000 0.596 196 P HA -0.227 nan 4.420 nan 0.000 0.218 196 P C 1.425 178.759 177.300 0.057 0.000 1.146 196 P CA 1.549 64.677 63.100 0.047 0.000 0.820 196 P CB 0.003 31.731 31.700 0.047 0.000 0.778 197 S N -1.635 114.113 115.700 0.081 0.000 2.584 197 S HA -0.040 4.430 4.470 -0.000 0.000 0.240 197 S C 1.813 176.458 174.600 0.076 0.000 0.975 197 S CA 0.509 58.767 58.200 0.097 0.000 0.949 197 S CB -1.259 62.031 63.200 0.150 0.000 0.761 197 S HN 0.153 nan 8.310 nan 0.000 0.536 198 L N 0.318 121.570 121.223 0.048 0.000 2.262 198 L HA 0.084 4.424 4.340 -0.000 0.000 0.197 198 L C 2.184 179.065 176.870 0.020 0.000 1.073 198 L CA 0.353 55.208 54.840 0.025 0.000 0.800 198 L CB -0.877 41.189 42.059 0.011 0.000 0.987 198 L HN 0.161 nan 8.230 nan 0.000 0.470 199 N N 0.772 119.485 118.700 0.021 0.000 1.536 199 N HA -0.343 4.397 4.740 -0.000 0.000 0.117 199 N C 1.127 176.644 175.510 0.013 0.000 0.405 199 N CA 2.528 55.588 53.050 0.017 0.000 0.798 199 N CB -0.650 37.850 38.487 0.022 0.000 0.652 199 N HN 0.432 nan 8.380 nan 0.000 1.408 200 N N -0.390 118.319 118.700 0.015 0.000 2.181 200 N HA 0.088 4.828 4.740 -0.000 0.000 0.207 200 N C 0.383 175.896 175.510 0.005 0.000 1.182 200 N CA -0.028 53.028 53.050 0.010 0.000 0.893 200 N CB 0.501 38.997 38.487 0.015 0.000 1.032 200 N HN 0.342 nan 8.380 nan 0.000 0.513 201 K N 0.766 121.167 120.400 0.001 0.000 2.551 201 K HA 0.229 4.549 4.320 -0.000 0.000 0.192 201 K C 0.052 176.638 176.600 -0.023 0.000 1.027 201 K CA 0.451 56.729 56.287 -0.016 0.000 1.059 201 K CB 0.911 33.391 32.500 -0.034 0.000 0.831 201 K HN 0.138 nan 8.250 nan 0.000 0.508 202 I N 0.544 121.105 120.570 -0.014 0.000 2.739 202 I HA -0.074 4.096 4.170 -0.000 0.000 0.288 202 I C -0.683 175.429 176.117 -0.009 0.000 1.582 202 I CA -0.494 60.797 61.300 -0.015 0.000 1.035 202 I CB 2.196 40.184 38.000 -0.021 0.000 1.432 202 I HN 0.026 nan 8.210 nan 0.000 0.444 203 S N 4.089 119.785 115.700 -0.008 0.000 2.572 203 S HA 0.119 4.589 4.470 -0.000 0.000 0.279 203 S C 0.734 175.331 174.600 -0.005 0.000 1.341 203 S CA -0.316 57.881 58.200 -0.005 0.000 1.043 203 S CB 1.120 64.318 63.200 -0.005 0.000 0.887 203 S HN 0.634 nan 8.310 nan 0.000 0.516 204 D N 1.684 122.082 120.400 -0.003 0.000 2.123 204 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 204 D C 1.152 177.450 176.300 -0.004 0.000 0.992 204 D CA 1.542 55.540 54.000 -0.003 0.000 0.833 204 D CB -0.160 40.639 40.800 -0.002 0.000 0.954 204 D HN 0.653 nan 8.370 nan 0.000 0.455 205 D N 1.158 121.555 120.400 -0.003 0.000 2.088 205 D HA -0.145 4.495 4.640 -0.000 0.000 0.191 205 D C 2.021 178.319 176.300 -0.004 0.000 0.992 205 D CA 0.906 54.904 54.000 -0.004 0.000 0.831 205 D CB -0.250 40.548 40.800 -0.003 0.000 0.973 205 D HN 0.347 nan 8.370 nan 0.000 0.447 206 E N 0.314 120.511 120.200 -0.006 0.000 2.021 206 E HA -0.197 4.153 4.350 -0.000 0.000 0.200 206 E C 2.205 178.800 176.600 -0.008 0.000 1.015 206 E CA 0.537 56.933 56.400 -0.007 0.000 0.824 206 E CB -0.344 29.350 29.700 -0.009 0.000 0.762 206 E HN 0.085 nan 8.360 nan 0.000 0.454 207 L N 1.479 122.696 121.223 -0.009 0.000 2.456 207 L HA -0.210 4.130 4.340 -0.000 0.000 0.225 207 L C 1.837 178.703 176.870 -0.006 0.000 1.142 207 L CA 1.742 56.577 54.840 -0.009 0.000 0.796 207 L CB -0.216 41.837 42.059 -0.009 0.000 0.920 207 L HN 0.079 nan 8.230 nan 0.000 0.446 208 E N -1.279 118.918 120.200 -0.005 0.000 2.216 208 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 208 E C 2.225 178.823 176.600 -0.002 0.000 0.973 208 E CA 0.205 56.603 56.400 -0.004 0.000 0.851 208 E CB 0.078 29.776 29.700 -0.004 0.000 0.804 208 E HN 0.449 nan 8.360 nan 0.000 0.477 209 R N 0.227 120.725 120.500 -0.003 0.000 2.066 209 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 209 R C 2.330 178.630 176.300 0.001 0.000 1.131 209 R CA 1.277 57.377 56.100 -0.001 0.000 0.955 209 R CB -0.279 30.020 30.300 -0.002 0.000 0.851 209 R HN 0.251 nan 8.270 nan 0.000 0.432 210 I N 1.134 121.704 120.570 -0.001 0.000 2.208 210 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 210 I C 2.231 178.352 176.117 0.007 0.000 1.097 210 I CA 1.417 62.717 61.300 0.000 0.000 1.363 210 I CB -0.297 37.700 38.000 -0.006 0.000 1.051 210 I HN 0.176 nan 8.210 nan 0.000 0.413 211 L N 0.310 121.536 121.223 0.004 0.000 2.141 211 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 211 L C 2.544 179.419 176.870 0.009 0.000 1.094 211 L CA 1.321 56.165 54.840 0.007 0.000 0.763 211 L CB -0.431 41.629 42.059 0.001 0.000 0.908 211 L HN 0.185 nan 8.230 nan 0.000 0.437 212 K N -0.020 120.383 120.400 0.006 0.000 2.001 212 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 212 K C 1.871 178.478 176.600 0.012 0.000 1.048 212 K CA 1.226 57.516 56.287 0.005 0.000 0.932 212 K CB -0.098 32.403 32.500 0.002 0.000 0.715 212 K HN 0.270 nan 8.250 nan 0.000 0.437 213 E N 0.854 121.063 120.200 0.015 0.000 2.472 213 E HA -0.120 4.230 4.350 -0.000 0.000 0.200 213 E C 1.846 178.473 176.600 0.044 0.000 1.046 213 E CA 0.411 56.825 56.400 0.024 0.000 0.871 213 E CB 0.067 29.777 29.700 0.017 0.000 0.806 213 E HN 0.293 nan 8.360 nan 0.000 0.533 214 L N 0.334 121.585 121.223 0.047 0.000 2.034 214 L HA -0.121 4.219 4.340 -0.000 0.000 0.203 214 L C 2.596 179.512 176.870 0.076 0.000 1.074 214 L CA 1.286 56.179 54.840 0.087 0.000 0.748 214 L CB -0.562 41.544 42.059 0.077 0.000 0.905 214 L HN 0.151 nan 8.230 nan 0.000 0.439 215 S N -0.553 115.164 115.700 0.027 0.000 2.469 215 S HA -0.141 4.329 4.470 -0.000 0.000 0.238 215 S C 1.484 176.082 174.600 -0.003 0.000 0.998 215 S CA 1.277 59.473 58.200 -0.007 0.000 0.957 215 S CB -0.493 62.695 63.200 -0.020 0.000 0.764 215 S HN 0.377 nan 8.310 nan 0.000 0.514 216 N N 1.733 120.444 118.700 0.019 0.000 2.173 216 N HA 0.220 4.960 4.740 -0.000 0.000 0.184 216 N C 1.558 177.090 175.510 0.036 0.000 1.025 216 N CA 1.133 54.195 53.050 0.019 0.000 0.852 216 N CB -0.434 38.066 38.487 0.022 0.000 0.998 216 N HN 0.368 nan 8.380 nan 0.000 0.427 217 L N 0.601 121.870 121.223 0.075 0.000 2.313 217 L HA 0.038 4.378 4.340 -0.000 0.000 0.214 217 L C 0.662 177.615 176.870 0.138 0.000 1.119 217 L CA 0.188 55.105 54.840 0.129 0.000 0.809 217 L CB -0.342 41.828 42.059 0.186 0.000 0.933 217 L HN 0.249 nan 8.230 nan 0.000 0.449 218 E N 2.025 122.255 120.200 0.050 0.000 2.558 218 E HA -0.086 4.264 4.350 -0.000 0.000 0.235 218 E C -0.207 176.289 176.600 -0.172 0.000 1.217 218 E CA -0.312 55.973 56.400 -0.192 0.000 0.955 218 E CB 0.034 29.617 29.700 -0.196 0.000 1.027 218 E HN 0.117 nan 8.360 nan 0.000 0.491 219 T N 4.146 118.603 114.554 -0.163 0.000 2.923 219 T HA -0.058 4.292 4.350 -0.000 0.000 0.320 219 T C 0.860 175.534 174.700 -0.042 0.000 1.074 219 T CA 0.089 62.162 62.100 -0.044 0.000 1.131 219 T CB 0.382 69.261 68.868 0.019 0.000 1.058 219 T HN 0.381 nan 8.240 nan 0.000 0.535 220 L N 1.091 122.329 121.223 0.026 0.000 2.671 220 L HA 0.479 4.819 4.340 -0.000 0.000 0.188 220 L C -0.274 176.753 176.870 0.262 0.000 1.165 220 L CA -0.539 54.338 54.840 0.061 0.000 0.926 220 L CB 0.216 42.297 42.059 0.038 0.000 1.664 220 L HN 0.556 nan 8.230 nan 0.000 0.512 221 Y N 0.000 120.258 120.300 -0.069 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.061 58.100 -0.064 0.000 1.940 221 Y CB 0.000 38.412 38.460 -0.080 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758