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 3na2_1_D DATA FIRST_RESID 3 DATA SEQUENCE PGVTDRIGQX ILEXFRTGXC LFSVRSPGGV AELYGGEARK VEITGTSLTI DATA SEQUENCE EREDWHLHCK LETVETVVFD LSPKDNGGIR XAVVFRDKHQ APVLRAAWLP DATA SEQUENCE RLXPETPSPP EQFWAFTQRY IDLPXVVDAR NRQLVFP 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.316 177.300 0.027 0.000 1.155 3 P CA 0.000 63.114 63.100 0.023 0.000 0.800 3 P CB 0.000 31.711 31.700 0.018 0.000 0.726 4 G N 0.157 108.973 108.800 0.027 0.000 2.623 4 G HA2 0.075 4.035 3.960 -0.000 0.000 0.214 4 G HA3 0.075 4.035 3.960 -0.000 0.000 0.214 4 G C 1.249 176.176 174.900 0.045 0.000 1.138 4 G CA 1.036 46.155 45.100 0.032 0.000 0.794 4 G HN 0.212 nan 8.290 nan 0.000 0.535 5 V N 0.663 120.605 119.914 0.046 0.000 2.307 5 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 5 V C 3.044 179.182 176.094 0.073 0.000 1.045 5 V CA 2.260 64.596 62.300 0.061 0.000 1.024 5 V CB -0.847 31.007 31.823 0.051 0.000 0.651 5 V HN 0.323 nan 8.190 nan 0.000 0.449 6 T N -0.208 114.380 114.554 0.058 0.000 2.803 6 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 6 T C 1.604 176.339 174.700 0.058 0.000 1.052 6 T CA 1.753 63.886 62.100 0.054 0.000 1.136 6 T CB -0.390 68.500 68.868 0.037 0.000 0.864 6 T HN 0.515 nan 8.240 nan 0.000 0.467 7 D N 0.669 121.104 120.400 0.058 0.000 2.117 7 D HA -0.020 4.620 4.640 -0.000 0.000 0.198 7 D C 2.398 178.756 176.300 0.096 0.000 0.982 7 D CA 0.911 54.948 54.000 0.063 0.000 0.828 7 D CB -0.204 40.628 40.800 0.053 0.000 0.967 7 D HN 0.319 nan 8.370 nan 0.000 0.464 8 R N 0.133 120.706 120.500 0.122 0.000 2.115 8 R HA -0.027 4.313 4.340 -0.000 0.000 0.226 8 R C 2.234 178.662 176.300 0.214 0.000 1.100 8 R CA 0.350 56.567 56.100 0.194 0.000 0.980 8 R CB -0.036 30.392 30.300 0.212 0.000 0.875 8 R HN 0.194 nan 8.270 nan 0.000 0.445 9 I N 0.175 120.846 120.570 0.167 0.000 2.099 9 I HA -0.181 3.988 4.170 -0.000 0.000 0.239 9 I C 2.506 178.689 176.117 0.110 0.000 1.066 9 I CA 1.794 63.198 61.300 0.173 0.000 1.324 9 I CB -1.758 36.333 38.000 0.150 0.000 1.037 9 I HN 0.239 nan 8.210 nan 0.000 0.401 10 G N 0.414 109.251 108.800 0.062 0.000 2.469 10 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 10 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 10 G C 1.105 176.049 174.900 0.074 0.000 1.150 10 G CA 0.399 45.516 45.100 0.027 0.000 0.763 10 G HN 0.525 nan 8.290 nan 0.000 0.561 14 L N 1.791 123.111 121.223 0.162 0.000 2.056 14 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 14 L C 1.207 178.244 176.870 0.278 0.000 1.078 14 L CA 1.507 56.450 54.840 0.172 0.000 0.749 14 L CB -0.221 41.906 42.059 0.114 0.000 0.901 14 L HN 0.262 nan 8.230 nan 0.000 0.433 18 R N 0.685 121.185 120.500 0.001 0.000 2.280 18 R HA 0.005 4.345 4.340 -0.000 0.000 0.207 18 R C 1.772 177.976 176.300 -0.160 0.000 1.043 18 R CA 1.617 57.642 56.100 -0.125 0.000 1.006 18 R CB -0.471 29.875 30.300 0.077 0.000 0.885 18 R HN 0.571 nan 8.270 nan 0.000 0.467 19 T N -2.187 112.266 114.554 -0.169 0.000 2.951 19 T HA 0.087 4.437 4.350 -0.000 0.000 0.268 19 T C 1.191 175.754 174.700 -0.228 0.000 1.073 19 T CA 0.457 62.443 62.100 -0.190 0.000 1.134 19 T CB -0.133 68.550 68.868 -0.307 0.000 0.884 19 T HN 0.408 nan 8.240 nan 0.000 0.479 23 L N 1.947 122.903 121.223 -0.444 0.000 2.316 23 L HA 0.726 5.066 4.340 -0.000 0.000 0.280 23 L C -1.362 175.215 176.870 -0.489 0.000 1.006 23 L CA -0.188 54.334 54.840 -0.531 0.000 0.836 23 L CB 0.444 42.175 42.059 -0.548 0.000 1.221 23 L HN 0.664 nan 8.230 nan 0.000 0.418 24 F N 3.209 122.968 119.950 -0.318 0.000 2.410 24 F HA 0.405 4.932 4.527 -0.000 0.000 0.348 24 F C 0.738 176.380 175.800 -0.264 0.000 1.106 24 F CA -0.006 57.864 58.000 -0.216 0.000 1.163 24 F CB 1.832 40.711 39.000 -0.202 0.000 1.129 24 F HN 0.526 nan 8.300 nan 0.000 0.516 25 S N 2.235 117.932 115.700 -0.005 0.000 2.536 25 S HA 0.870 5.340 4.470 -0.000 0.000 0.287 25 S C -1.268 173.335 174.600 0.004 0.000 1.101 25 S CA -0.800 57.370 58.200 -0.050 0.000 0.950 25 S CB 1.679 64.838 63.200 -0.067 0.000 1.056 25 S HN 0.325 nan 8.310 nan 0.000 0.481 26 V N 2.769 122.670 119.914 -0.022 0.000 2.604 26 V HA 0.671 4.791 4.120 -0.000 0.000 0.305 26 V C -0.088 176.005 176.094 -0.002 0.000 1.043 26 V CA -0.751 61.549 62.300 0.000 0.000 0.888 26 V CB 1.725 33.541 31.823 -0.013 0.000 0.995 26 V HN 1.004 nan 8.190 nan 0.000 0.429 27 R N 2.921 123.428 120.500 0.012 0.000 2.513 27 R HA 0.653 4.993 4.340 -0.000 0.000 0.301 27 R C -0.095 176.211 176.300 0.010 0.000 0.968 27 R CA -0.188 55.918 56.100 0.009 0.000 0.872 27 R CB 1.875 32.183 30.300 0.013 0.000 1.177 27 R HN 0.900 nan 8.270 nan 0.000 0.444 28 S N 3.389 119.092 115.700 0.005 0.000 2.738 28 S HA 0.436 4.906 4.470 -0.000 0.000 0.284 28 S C -1.797 172.804 174.600 0.002 0.000 1.146 28 S CA -1.174 57.029 58.200 0.004 0.000 0.997 28 S CB 1.398 64.600 63.200 0.003 0.000 1.081 28 S HN 0.515 nan 8.310 nan 0.000 0.553 29 P HA 0.105 nan 4.420 nan 0.000 0.221 29 P C 0.808 178.108 177.300 0.001 0.000 1.145 29 P CA 1.388 64.488 63.100 -0.001 0.000 0.795 29 P CB -0.253 31.445 31.700 -0.004 0.000 0.775 30 G N -2.501 106.300 108.800 0.001 0.000 4.213 30 G HA2 0.453 4.413 3.960 -0.000 0.000 0.274 30 G HA3 0.453 4.413 3.960 -0.000 0.000 0.274 30 G C 0.212 175.114 174.900 0.002 0.000 1.033 30 G CA 0.265 45.366 45.100 0.002 0.000 0.822 30 G HN 0.435 nan 8.290 nan 0.000 0.432 31 G N -0.876 107.925 108.800 0.002 0.000 2.690 31 G HA2 0.638 4.598 3.960 -0.000 0.000 0.291 31 G HA3 0.638 4.598 3.960 -0.000 0.000 0.291 31 G C -1.957 172.942 174.900 -0.001 0.000 1.403 31 G CA -0.689 44.411 45.100 0.001 0.000 0.864 31 G HN 0.800 nan 8.290 nan 0.000 0.480 32 V N -0.332 119.580 119.914 -0.004 0.000 2.808 32 V HA 0.834 4.954 4.120 -0.000 0.000 0.308 32 V C -0.620 175.462 176.094 -0.020 0.000 1.099 32 V CA -0.248 62.045 62.300 -0.011 0.000 0.920 32 V CB 1.619 33.436 31.823 -0.010 0.000 1.014 32 V HN 1.704 nan 8.190 nan 0.000 0.425 33 A N 4.918 127.716 122.820 -0.037 0.000 2.304 33 A HA 0.864 5.184 4.320 -0.000 0.000 0.323 33 A C -0.451 177.067 177.584 -0.111 0.000 1.195 33 A CA -0.568 51.431 52.037 -0.064 0.000 0.826 33 A CB 0.844 19.800 19.000 -0.074 0.000 1.184 33 A HN 0.889 nan 8.150 nan 0.000 0.496 34 E N 1.919 122.046 120.200 -0.122 0.000 2.145 34 E HA 0.530 4.880 4.350 -0.000 0.000 0.270 34 E C -1.354 175.040 176.600 -0.342 0.000 0.906 34 E CA -0.294 55.976 56.400 -0.216 0.000 0.761 34 E CB 1.898 31.521 29.700 -0.129 0.000 1.116 34 E HN 0.593 nan 8.360 nan 0.000 0.408 35 L N 3.678 124.565 121.223 -0.559 0.000 2.341 35 L HA 0.531 4.871 4.340 -0.000 0.000 0.278 35 L C -1.018 175.540 176.870 -0.520 0.000 1.005 35 L CA -0.931 53.429 54.840 -0.800 0.000 0.818 35 L CB 0.546 41.792 42.059 -1.356 0.000 1.259 35 L HN 0.513 nan 8.230 nan 0.000 0.418 36 Y N 0.743 121.029 120.300 -0.024 0.000 2.562 36 Y HA 0.872 5.421 4.550 -0.000 0.000 0.343 36 Y C 0.668 176.855 175.900 0.479 0.000 1.025 36 Y CA -0.840 57.385 58.100 0.207 0.000 1.082 36 Y CB 2.471 41.002 38.460 0.118 0.000 1.264 36 Y HN 0.700 nan 8.280 nan 0.000 0.478 37 G N -0.598 108.466 108.800 0.439 0.000 2.375 37 G HA2 0.361 4.320 3.960 -0.000 0.000 0.663 37 G HA3 0.361 4.320 3.960 -0.000 0.000 0.663 37 G C -0.154 174.665 174.900 -0.135 0.000 1.391 37 G CA -0.326 44.923 45.100 0.248 0.000 0.949 37 G HN 1.162 nan 8.290 nan 0.000 0.646 38 G N -0.739 107.836 108.800 -0.375 0.000 3.979 38 G HA2 0.570 4.530 3.960 -0.000 0.000 0.287 38 G HA3 0.570 4.530 3.960 -0.000 0.000 0.287 38 G C -0.046 174.446 174.900 -0.681 0.000 1.011 38 G CA 0.307 44.945 45.100 -0.770 0.000 0.818 38 G HN 0.646 nan 8.290 nan 0.000 0.470 39 E N 0.015 119.995 120.200 -0.367 0.000 2.278 39 E HA 0.586 4.936 4.350 -0.000 0.000 0.272 39 E C -0.725 176.004 176.600 0.215 0.000 0.890 39 E CA -0.723 55.668 56.400 -0.015 0.000 0.770 39 E CB 2.409 32.090 29.700 -0.032 0.000 1.212 39 E HN 0.179 nan 8.360 nan 0.000 0.415 40 A N 2.133 125.121 122.820 0.280 0.000 2.299 40 A HA 0.509 4.829 4.320 -0.000 0.000 0.332 40 A C 0.557 178.117 177.584 -0.041 0.000 1.131 40 A CA -0.510 51.561 52.037 0.056 0.000 0.844 40 A CB 0.927 19.865 19.000 -0.103 0.000 1.251 40 A HN 0.701 nan 8.150 nan 0.000 0.486 41 R N -0.249 120.179 120.500 -0.119 0.000 2.189 41 R HA 0.151 4.490 4.340 -0.000 0.000 0.203 41 R C 0.360 176.594 176.300 -0.110 0.000 1.012 41 R CA 0.810 56.851 56.100 -0.098 0.000 1.015 41 R CB 0.212 30.450 30.300 -0.103 0.000 0.938 41 R HN 0.623 nan 8.270 nan 0.000 0.472 42 K N 0.753 121.055 120.400 -0.164 0.000 2.523 42 K HA 0.346 4.666 4.320 -0.000 0.000 0.257 42 K C -1.748 174.731 176.600 -0.200 0.000 0.932 42 K CA -0.489 55.700 56.287 -0.163 0.000 0.812 42 K CB 2.502 34.892 32.500 -0.184 0.000 1.326 42 K HN -0.194 nan 8.250 nan 0.000 0.433 43 V N 2.573 122.397 119.914 -0.149 0.000 2.709 43 V HA 0.463 4.583 4.120 -0.000 0.000 0.308 43 V C -1.078 174.952 176.094 -0.108 0.000 1.062 43 V CA -0.707 61.500 62.300 -0.155 0.000 0.901 43 V CB 1.740 33.493 31.823 -0.117 0.000 1.003 43 V HN 0.887 nan 8.190 nan 0.000 0.425 44 E N 3.557 123.694 120.200 -0.104 0.000 2.278 44 E HA 0.616 4.965 4.350 -0.000 0.000 0.272 44 E C -1.959 174.612 176.600 -0.048 0.000 0.890 44 E CA -0.689 55.672 56.400 -0.064 0.000 0.770 44 E CB 1.929 31.596 29.700 -0.055 0.000 1.212 44 E HN 0.594 nan 8.360 nan 0.000 0.415 45 I N 3.513 124.064 120.570 -0.032 0.000 2.354 45 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 45 I C -0.635 175.474 176.117 -0.014 0.000 1.007 45 I CA -0.140 61.148 61.300 -0.021 0.000 1.167 45 I CB 1.954 39.947 38.000 -0.012 0.000 1.320 45 I HN 0.364 nan 8.210 nan 0.000 0.458 46 T N 4.707 119.254 114.554 -0.012 0.000 2.833 46 T HA 0.629 4.979 4.350 -0.000 0.000 0.297 46 T C 0.750 175.444 174.700 -0.009 0.000 1.015 46 T CA -0.203 61.890 62.100 -0.011 0.000 0.963 46 T CB 1.351 70.210 68.868 -0.015 0.000 0.955 46 T HN 1.012 nan 8.240 nan 0.000 0.449 47 G N 3.569 112.365 108.800 -0.005 0.000 2.651 47 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.315 47 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.315 47 G C 1.009 175.909 174.900 -0.000 0.000 1.258 47 G CA 0.786 45.885 45.100 -0.002 0.000 1.002 47 G HN 1.266 nan 8.290 nan 0.000 0.551 48 T N -1.929 112.625 114.554 -0.000 0.000 3.278 48 T HA 0.579 4.929 4.350 -0.000 0.000 0.251 48 T C 0.562 175.259 174.700 -0.005 0.000 1.039 48 T CA 0.902 63.003 62.100 0.001 0.000 0.935 48 T CB 0.132 69.004 68.868 0.007 0.000 1.034 48 T HN 0.703 nan 8.240 nan 0.000 0.575 49 S N 1.854 117.549 115.700 -0.008 0.000 2.462 49 S HA 0.668 5.138 4.470 -0.000 0.000 0.294 49 S C -0.674 173.920 174.600 -0.009 0.000 1.144 49 S CA -0.851 57.345 58.200 -0.006 0.000 1.088 49 S CB 1.380 64.576 63.200 -0.007 0.000 1.009 49 S HN 0.471 nan 8.310 nan 0.000 0.484 50 L N 3.464 124.676 121.223 -0.019 0.000 2.325 50 L HA 0.752 5.092 4.340 -0.000 0.000 0.278 50 L C -0.491 176.358 176.870 -0.034 0.000 1.023 50 L CA 0.295 55.107 54.840 -0.046 0.000 0.811 50 L CB 1.769 43.775 42.059 -0.088 0.000 1.249 50 L HN 0.592 nan 8.230 nan 0.000 0.431 51 T N 5.865 120.375 114.554 -0.073 0.000 2.921 51 T HA 0.652 5.002 4.350 -0.000 0.000 0.297 51 T C -0.685 173.859 174.700 -0.261 0.000 1.013 51 T CA -0.198 61.825 62.100 -0.129 0.000 0.990 51 T CB 1.068 69.936 68.868 -0.000 0.000 1.023 51 T HN 0.464 nan 8.240 nan 0.000 0.447 52 I N 2.542 122.896 120.570 -0.360 0.000 2.498 52 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 52 I C -0.316 175.519 176.117 -0.471 0.000 1.032 52 I CA -0.775 60.243 61.300 -0.470 0.000 1.073 52 I CB 2.217 39.806 38.000 -0.685 0.000 1.251 52 I HN 0.513 nan 8.210 nan 0.000 0.426 53 E N 6.210 126.101 120.200 -0.515 0.000 2.218 53 E HA 0.528 4.877 4.350 -0.000 0.000 0.263 53 E C -1.011 175.301 176.600 -0.480 0.000 0.879 53 E CA -0.837 55.265 56.400 -0.496 0.000 0.762 53 E CB 2.781 32.106 29.700 -0.624 0.000 1.166 53 E HN 0.480 nan 8.360 nan 0.000 0.415 54 R N 1.188 121.307 120.500 -0.635 0.000 2.810 54 R HA 0.215 4.555 4.340 -0.000 0.000 0.245 54 R C 1.121 177.258 176.300 -0.272 0.000 1.168 54 R CA -0.636 55.140 56.100 -0.540 0.000 1.096 54 R CB 0.897 30.642 30.300 -0.926 0.000 1.259 54 R HN 0.547 nan 8.270 nan 0.000 0.518 55 E N 0.668 120.755 120.200 -0.188 0.000 2.065 55 E HA -0.257 4.093 4.350 -0.000 0.000 0.201 55 E C 0.375 176.939 176.600 -0.059 0.000 1.016 55 E CA 2.269 58.620 56.400 -0.082 0.000 0.818 55 E CB 0.118 29.785 29.700 -0.055 0.000 0.749 55 E HN 0.567 nan 8.360 nan 0.000 0.453 56 D N -1.626 118.731 120.400 -0.072 0.000 2.501 56 D HA 0.026 4.666 4.640 -0.000 0.000 0.224 56 D C -0.329 176.030 176.300 0.097 0.000 1.202 56 D CA -0.406 53.596 54.000 0.004 0.000 0.829 56 D CB -0.465 40.370 40.800 0.060 0.000 1.023 56 D HN 0.343 nan 8.370 nan 0.000 0.499 57 W N -0.139 121.155 121.300 -0.009 0.000 3.296 57 W HA 0.540 5.199 4.660 -0.000 0.000 0.314 57 W C -1.836 174.736 176.519 0.090 0.000 1.238 57 W CA -0.860 56.462 57.345 -0.039 0.000 1.193 57 W CB 0.250 29.714 29.460 0.007 0.000 1.383 57 W HN -0.213 nan 8.180 nan 0.000 0.545 58 H N 2.170 121.421 119.070 0.301 0.000 2.637 58 H HA 0.583 5.139 4.556 -0.000 0.000 0.363 58 H C -1.143 174.235 175.328 0.085 0.000 1.131 58 H CA -1.101 54.980 56.048 0.055 0.000 1.183 58 H CB 3.317 32.996 29.762 -0.139 0.000 1.637 58 H HN 0.255 nan 8.280 nan 0.000 0.531 59 L N 3.368 124.627 121.223 0.059 0.000 2.341 59 L HA 0.352 4.692 4.340 -0.000 0.000 0.278 59 L C -1.166 175.498 176.870 -0.343 0.000 1.005 59 L CA -0.420 54.360 54.840 -0.098 0.000 0.818 59 L CB 1.025 43.041 42.059 -0.072 0.000 1.259 59 L HN 0.683 nan 8.230 nan 0.000 0.418 60 H N 3.962 123.026 119.070 -0.009 0.000 2.538 60 H HA 0.647 5.203 4.556 -0.000 0.000 0.353 60 H C -1.086 174.207 175.328 -0.058 0.000 1.109 60 H CA -0.522 55.503 56.048 -0.039 0.000 1.192 60 H CB 1.742 31.496 29.762 -0.013 0.000 1.555 60 H HN 0.823 nan 8.280 nan 0.000 0.518 61 C N 1.943 121.267 119.300 0.041 0.000 2.551 61 C HA 0.372 4.832 4.460 -0.000 0.000 0.332 61 C C 0.137 175.117 174.990 -0.016 0.000 1.139 61 C CA -1.371 57.636 59.018 -0.018 0.000 1.328 61 C CB 0.769 28.447 27.740 -0.103 0.000 1.903 61 C HN 0.690 nan 8.230 nan 0.000 0.459 62 K N 2.328 122.725 120.400 -0.006 0.000 2.171 62 K HA 0.269 4.589 4.320 -0.000 0.000 0.274 62 K C 0.939 177.537 176.600 -0.004 0.000 1.110 62 K CA -0.206 56.078 56.287 -0.004 0.000 0.952 62 K CB 0.369 32.871 32.500 0.003 0.000 1.309 62 K HN 0.669 nan 8.250 nan 0.000 0.414 63 L N 2.219 123.434 121.223 -0.013 0.000 2.261 63 L HA -0.224 4.116 4.340 -0.000 0.000 0.216 63 L C 2.455 179.339 176.870 0.024 0.000 1.114 63 L CA 1.067 55.904 54.840 -0.004 0.000 0.777 63 L CB -0.411 41.644 42.059 -0.006 0.000 0.910 63 L HN 0.665 nan 8.230 nan 0.000 0.440 64 E N 0.415 120.628 120.200 0.021 0.000 2.347 64 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 64 E C 1.745 178.367 176.600 0.037 0.000 1.008 64 E CA 1.602 58.019 56.400 0.028 0.000 0.852 64 E CB -0.407 29.305 29.700 0.021 0.000 0.783 64 E HN 0.548 nan 8.360 nan 0.000 0.505 65 T N -1.201 113.376 114.554 0.040 0.000 3.088 65 T HA 0.104 4.454 4.350 -0.000 0.000 0.259 65 T C 1.025 175.768 174.700 0.072 0.000 1.122 65 T CA -0.007 62.124 62.100 0.052 0.000 1.095 65 T CB -0.206 68.690 68.868 0.047 0.000 0.930 65 T HN -0.045 nan 8.240 nan 0.000 0.508 66 V N 2.791 122.754 119.914 0.082 0.000 2.403 66 V HA 0.184 4.304 4.120 -0.000 0.000 0.265 66 V C 1.505 177.655 176.094 0.094 0.000 1.034 66 V CA 0.111 62.484 62.300 0.121 0.000 1.036 66 V CB 0.354 32.283 31.823 0.177 0.000 1.032 66 V HN 0.489 nan 8.190 nan 0.000 0.478 67 E N 3.754 124.001 120.200 0.079 0.000 2.102 67 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 67 E C 0.898 177.516 176.600 0.031 0.000 0.971 67 E CA 0.948 57.377 56.400 0.049 0.000 0.821 67 E CB 0.433 30.157 29.700 0.039 0.000 0.777 67 E HN 0.855 nan 8.360 nan 0.000 0.460 68 T N -2.798 111.773 114.554 0.029 0.000 2.841 68 T HA 0.648 4.998 4.350 -0.000 0.000 0.296 68 T C -0.878 173.799 174.700 -0.039 0.000 1.166 68 T CA -0.999 61.090 62.100 -0.019 0.000 1.007 68 T CB 1.850 70.690 68.868 -0.046 0.000 1.253 68 T HN -0.164 nan 8.240 nan 0.000 0.511 69 V N 1.438 121.258 119.914 -0.156 0.000 2.483 69 V HA 0.552 4.672 4.120 -0.000 0.000 0.297 69 V C -0.399 175.446 176.094 -0.416 0.000 1.027 69 V CA -0.830 61.279 62.300 -0.317 0.000 0.855 69 V CB 1.637 33.233 31.823 -0.378 0.000 0.995 69 V HN 0.907 nan 8.190 nan 0.000 0.424 70 V N 5.132 124.868 119.914 -0.296 0.000 2.407 70 V HA 0.482 4.602 4.120 -0.000 0.000 0.278 70 V C -0.545 175.528 176.094 -0.035 0.000 1.037 70 V CA -0.426 61.753 62.300 -0.203 0.000 0.900 70 V CB 1.286 33.066 31.823 -0.073 0.000 0.983 70 V HN 0.614 nan 8.190 nan 0.000 0.459 71 F N 3.001 122.925 119.950 -0.044 0.000 2.391 71 F HA 0.463 4.990 4.527 -0.000 0.000 0.359 71 F C 0.258 176.122 175.800 0.107 0.000 1.122 71 F CA -1.578 56.441 58.000 0.031 0.000 1.120 71 F CB 0.956 39.924 39.000 -0.053 0.000 1.142 71 F HN 0.457 nan 8.300 nan 0.000 0.483 72 D N 4.166 124.770 120.400 0.341 0.000 2.425 72 D HA 0.408 5.048 4.640 -0.000 0.000 0.240 72 D C -1.649 174.703 176.300 0.087 0.000 1.080 72 D CA -0.371 53.728 54.000 0.165 0.000 0.836 72 D CB 1.311 42.150 40.800 0.064 0.000 1.125 72 D HN 0.378 nan 8.370 nan 0.000 0.525 73 L N 3.838 125.139 121.223 0.129 0.000 2.406 73 L HA 0.641 4.981 4.340 -0.000 0.000 0.270 73 L C -1.241 175.656 176.870 0.044 0.000 0.982 73 L CA -0.120 54.747 54.840 0.044 0.000 0.843 73 L CB 1.143 43.347 42.059 0.241 0.000 1.225 73 L HN 0.472 nan 8.230 nan 0.000 0.412 74 S N 4.366 120.055 115.700 -0.019 0.000 2.588 74 S HA 0.820 5.289 4.470 -0.000 0.000 0.269 74 S C -3.264 171.320 174.600 -0.028 0.000 1.157 74 S CA -1.180 57.017 58.200 -0.005 0.000 0.824 74 S CB 1.996 65.199 63.200 0.005 0.000 1.126 74 S HN 0.444 nan 8.310 nan 0.000 0.464 75 P HA 0.388 nan 4.420 nan 0.000 0.285 75 P C -1.125 176.162 177.300 -0.021 0.000 1.259 75 P CA -0.469 62.617 63.100 -0.023 0.000 0.794 75 P CB 0.620 32.310 31.700 -0.016 0.000 0.940 76 K N 1.907 122.292 120.400 -0.025 0.000 2.118 76 K HA 0.134 4.454 4.320 -0.000 0.000 0.264 76 K C 1.036 177.627 176.600 -0.014 0.000 1.000 76 K CA -0.607 55.668 56.287 -0.020 0.000 0.929 76 K CB 0.661 33.147 32.500 -0.023 0.000 1.021 76 K HN 0.370 nan 8.250 nan 0.000 0.463 77 D N 1.681 122.074 120.400 -0.011 0.000 2.087 77 D HA -0.206 4.434 4.640 -0.000 0.000 0.192 77 D C 1.304 177.599 176.300 -0.008 0.000 0.993 77 D CA 1.481 55.476 54.000 -0.008 0.000 0.828 77 D CB -0.261 40.535 40.800 -0.006 0.000 0.968 77 D HN 0.633 nan 8.370 nan 0.000 0.448 78 N N 1.234 119.929 118.700 -0.009 0.000 2.586 78 N HA -0.097 4.643 4.740 -0.000 0.000 0.191 78 N C 0.912 176.416 175.510 -0.010 0.000 1.085 78 N CA 1.252 54.297 53.050 -0.008 0.000 0.921 78 N CB -0.226 38.257 38.487 -0.008 0.000 0.954 78 N HN 0.242 nan 8.380 nan 0.000 0.448 79 G N -1.110 107.683 108.800 -0.012 0.000 3.039 79 G HA2 0.430 4.390 3.960 -0.000 0.000 0.686 79 G HA3 0.430 4.390 3.960 -0.000 0.000 0.686 79 G C -0.097 174.793 174.900 -0.017 0.000 1.066 79 G CA -0.111 44.980 45.100 -0.014 0.000 0.774 79 G HN 1.072 nan 8.290 nan 0.000 0.591 80 G N -0.036 108.751 108.800 -0.021 0.000 2.354 80 G HA2 0.462 4.422 3.960 -0.000 0.000 0.582 80 G HA3 0.462 4.422 3.960 -0.000 0.000 0.582 80 G C -0.844 174.035 174.900 -0.035 0.000 1.316 80 G CA -0.290 44.794 45.100 -0.026 0.000 0.995 80 G HN 1.554 nan 8.290 nan 0.000 0.573 81 I N 0.727 121.269 120.570 -0.046 0.000 2.436 81 I HA 0.501 4.671 4.170 -0.000 0.000 0.289 81 I C 0.728 176.788 176.117 -0.095 0.000 1.010 81 I CA -0.789 60.471 61.300 -0.066 0.000 1.098 81 I CB 1.937 39.894 38.000 -0.072 0.000 1.266 81 I HN 0.747 nan 8.210 nan 0.000 0.434 85 V N 1.955 122.014 119.914 0.242 0.000 2.347 85 V HA 0.552 4.672 4.120 -0.000 0.000 0.280 85 V C -0.308 175.765 176.094 -0.035 0.000 1.021 85 V CA -0.518 61.883 62.300 0.168 0.000 0.847 85 V CB 1.368 33.291 31.823 0.167 0.000 0.990 85 V HN 0.782 nan 8.190 nan 0.000 0.444 86 V N 5.635 125.475 119.914 -0.123 0.000 2.378 86 V HA 0.475 4.595 4.120 -0.000 0.000 0.288 86 V C -0.569 175.412 176.094 -0.189 0.000 1.016 86 V CA -0.512 61.746 62.300 -0.070 0.000 0.840 86 V CB 1.234 33.059 31.823 0.004 0.000 0.994 86 V HN 0.659 nan 8.190 nan 0.000 0.431 87 F N 5.025 125.031 119.950 0.094 0.000 2.390 87 F HA 0.574 5.101 4.527 -0.000 0.000 0.361 87 F C 0.908 176.742 175.800 0.055 0.000 1.124 87 F CA -0.440 57.605 58.000 0.075 0.000 1.149 87 F CB 0.767 39.822 39.000 0.093 0.000 1.160 87 F HN 0.307 nan 8.300 nan 0.000 0.501 88 R N 2.202 122.798 120.500 0.159 0.000 2.589 88 R HA 0.301 4.641 4.340 -0.000 0.000 0.293 88 R C -0.408 175.958 176.300 0.111 0.000 0.963 88 R CA -0.844 55.322 56.100 0.111 0.000 0.905 88 R CB 1.603 31.938 30.300 0.058 0.000 1.144 88 R HN 0.611 nan 8.270 nan 0.000 0.459 89 D N 0.875 121.340 120.400 0.107 0.000 2.453 89 D HA 0.040 4.679 4.640 -0.000 0.000 0.282 89 D C 0.746 177.115 176.300 0.115 0.000 1.222 89 D CA -0.488 53.578 54.000 0.109 0.000 1.079 89 D CB 0.521 41.386 40.800 0.109 0.000 1.128 89 D HN 0.291 nan 8.370 nan 0.000 0.568 90 K N -1.591 118.898 120.400 0.149 0.000 2.211 90 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 90 K C 0.925 177.541 176.600 0.026 0.000 1.047 90 K CA 1.087 57.435 56.287 0.102 0.000 0.935 90 K CB -0.101 32.485 32.500 0.144 0.000 0.728 90 K HN 0.419 nan 8.250 nan 0.000 0.452 91 H N 0.387 119.467 119.070 0.018 0.000 2.469 91 H HA 0.060 4.616 4.556 -0.000 0.000 0.286 91 H C -0.103 175.234 175.328 0.016 0.000 1.106 91 H CA -0.012 56.045 56.048 0.015 0.000 1.055 91 H CB 0.617 30.388 29.762 0.014 0.000 1.618 91 H HN 0.264 nan 8.280 nan 0.000 0.559 92 Q N -1.056 118.808 119.800 0.107 0.000 2.426 92 Q HA -0.197 4.143 4.340 -0.000 0.000 0.254 92 Q C 0.048 176.095 176.000 0.078 0.000 1.017 92 Q CA 0.914 56.760 55.803 0.072 0.000 1.083 92 Q CB -2.409 26.354 28.738 0.041 0.000 1.552 92 Q HN 0.467 nan 8.270 nan 0.000 0.532 93 A N 2.034 124.912 122.820 0.097 0.000 2.401 93 A HA 0.562 4.882 4.320 -0.000 0.000 0.259 93 A C -1.862 175.765 177.584 0.073 0.000 1.103 93 A CA -1.134 50.944 52.037 0.069 0.000 0.789 93 A CB 0.394 19.423 19.000 0.048 0.000 1.035 93 A HN 0.195 nan 8.150 nan 0.000 0.491 94 P HA 0.134 nan 4.420 nan 0.000 0.276 94 P C 0.745 178.101 177.300 0.093 0.000 1.243 94 P CA 0.011 63.165 63.100 0.089 0.000 0.768 94 P CB 1.186 32.931 31.700 0.075 0.000 0.856 95 V N 2.345 122.335 119.914 0.126 0.000 3.307 95 V HA 0.328 4.448 4.120 -0.000 0.000 0.253 95 V C 0.377 176.535 176.094 0.107 0.000 1.149 95 V CA 0.561 62.921 62.300 0.100 0.000 1.112 95 V CB -0.342 31.537 31.823 0.092 0.000 0.777 95 V HN 0.379 nan 8.190 nan 0.000 0.464 96 L N 0.438 121.773 121.223 0.186 0.000 2.643 96 L HA 0.644 4.984 4.340 -0.000 0.000 0.256 96 L C -1.024 176.061 176.870 0.360 0.000 0.931 96 L CA -0.577 54.392 54.840 0.215 0.000 0.895 96 L CB 2.078 44.204 42.059 0.111 0.000 1.430 96 L HN 0.366 nan 8.230 nan 0.000 0.419 97 R N 3.578 124.240 120.500 0.270 0.000 2.628 97 R HA 0.925 5.265 4.340 -0.000 0.000 0.288 97 R C -1.808 174.564 176.300 0.119 0.000 0.980 97 R CA -0.288 55.941 56.100 0.215 0.000 0.891 97 R CB 2.049 32.404 30.300 0.092 0.000 1.188 97 R HN 0.854 nan 8.270 nan 0.000 0.450 98 A N 3.123 125.986 122.820 0.071 0.000 2.323 98 A HA 0.688 5.008 4.320 -0.000 0.000 0.305 98 A C -0.838 176.699 177.584 -0.079 0.000 1.275 98 A CA -0.539 51.323 52.037 -0.293 0.000 0.804 98 A CB 1.250 19.972 19.000 -0.464 0.000 1.152 98 A HN 0.782 nan 8.150 nan 0.000 0.487 99 A N 2.269 125.003 122.820 -0.144 0.000 2.290 99 A HA 0.633 4.953 4.320 -0.000 0.000 0.310 99 A C -0.935 176.652 177.584 0.006 0.000 1.202 99 A CA -0.355 51.669 52.037 -0.022 0.000 0.837 99 A CB 0.118 19.075 19.000 -0.072 0.000 1.139 99 A HN 0.745 nan 8.150 nan 0.000 0.509 100 W N 1.928 123.098 121.300 -0.217 0.000 2.315 100 W HA 0.571 5.231 4.660 -0.000 0.000 0.316 100 W C -0.353 176.081 176.519 -0.142 0.000 1.211 100 W CA -0.339 56.906 57.345 -0.166 0.000 1.201 100 W CB 0.759 30.150 29.460 -0.116 0.000 1.184 100 W HN 0.398 nan 8.180 nan 0.000 0.544 101 L N 5.683 126.956 121.223 0.084 0.000 2.349 101 L HA 0.293 4.632 4.340 -0.000 0.000 0.278 101 L C -1.425 175.478 176.870 0.055 0.000 0.996 101 L CA -1.910 52.959 54.840 0.048 0.000 0.825 101 L CB 2.032 44.112 42.059 0.036 0.000 1.243 101 L HN 0.176 nan 8.230 nan 0.000 0.412 102 P HA -0.195 nan 4.420 nan 0.000 0.216 102 P C 1.375 178.696 177.300 0.034 0.000 1.150 102 P CA 1.254 64.379 63.100 0.042 0.000 0.843 102 P CB 0.076 31.788 31.700 0.020 0.000 0.787 103 R N -1.166 119.349 120.500 0.026 0.000 2.189 103 R HA 0.006 4.346 4.340 -0.000 0.000 0.223 103 R C 0.875 177.186 176.300 0.019 0.000 1.092 103 R CA 0.759 56.871 56.100 0.019 0.000 0.989 103 R CB -1.004 29.305 30.300 0.015 0.000 0.876 103 R HN 0.165 nan 8.270 nan 0.000 0.457 107 E N 0.217 120.436 120.200 0.032 0.000 2.072 107 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 107 E C 0.315 176.930 176.600 0.027 0.000 0.985 107 E CA 1.442 57.857 56.400 0.025 0.000 0.801 107 E CB 0.238 29.948 29.700 0.017 0.000 0.750 107 E HN 0.573 nan 8.360 nan 0.000 0.452 108 T N 0.353 114.925 114.554 0.030 0.000 2.824 108 T HA 0.495 4.845 4.350 -0.000 0.000 0.282 108 T C -2.626 172.102 174.700 0.045 0.000 0.993 108 T CA -2.033 60.085 62.100 0.030 0.000 0.967 108 T CB 1.842 70.724 68.868 0.023 0.000 0.960 108 T HN -0.164 nan 8.240 nan 0.000 0.441 109 P HA 0.311 nan 4.420 nan 0.000 0.277 109 P C -0.175 177.144 177.300 0.032 0.000 1.276 109 P CA -0.612 62.509 63.100 0.034 0.000 0.788 109 P CB 0.247 31.972 31.700 0.041 0.000 1.114 110 S N -0.263 115.440 115.700 0.005 0.000 2.558 110 S HA 0.051 4.521 4.470 -0.000 0.000 0.288 110 S C -1.710 172.908 174.600 0.030 0.000 1.318 110 S CA -0.520 57.681 58.200 0.001 0.000 1.056 110 S CB -0.354 62.823 63.200 -0.038 0.000 0.853 110 S HN 0.225 nan 8.310 nan 0.000 0.505 111 P HA -0.080 nan 4.420 nan 0.000 0.215 111 P C -1.442 175.901 177.300 0.070 0.000 1.163 111 P CA 1.510 64.658 63.100 0.080 0.000 0.894 111 P CB -1.284 30.451 31.700 0.059 0.000 0.791 112 P HA -0.173 nan 4.420 nan 0.000 0.218 112 P C 1.573 178.929 177.300 0.093 0.000 1.148 112 P CA 1.441 64.562 63.100 0.036 0.000 0.822 112 P CB -0.351 31.331 31.700 -0.030 0.000 0.784 113 E N -0.328 119.890 120.200 0.031 0.000 2.076 113 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 113 E C 1.997 178.682 176.600 0.142 0.000 0.979 113 E CA 0.781 57.203 56.400 0.037 0.000 0.807 113 E CB -0.200 29.469 29.700 -0.052 0.000 0.761 113 E HN 0.254 nan 8.360 nan 0.000 0.454 114 Q N -0.376 119.504 119.800 0.133 0.000 2.084 114 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 114 Q C 1.986 178.033 176.000 0.078 0.000 0.978 114 Q CA 1.473 57.378 55.803 0.169 0.000 0.844 114 Q CB -0.225 28.655 28.738 0.237 0.000 0.898 114 Q HN 0.299 nan 8.270 nan 0.000 0.426 115 F N 0.698 120.522 119.950 -0.211 0.000 2.075 115 F HA -0.232 4.295 4.527 -0.000 0.000 0.297 115 F C 2.039 177.671 175.800 -0.279 0.000 1.113 115 F CA 1.353 58.998 58.000 -0.591 0.000 1.218 115 F CB -0.356 38.287 39.000 -0.595 0.000 0.984 115 F HN 0.244 nan 8.300 nan 0.000 0.472 116 W N 1.419 122.640 121.300 -0.132 0.000 2.317 116 W HA -0.303 4.357 4.660 -0.000 0.000 0.318 116 W C 2.263 178.711 176.519 -0.119 0.000 1.227 116 W CA 2.597 59.874 57.345 -0.113 0.000 1.269 116 W CB -0.902 28.573 29.460 0.024 0.000 1.155 116 W HN 0.182 nan 8.180 nan 0.000 0.484 117 A N 0.248 123.156 122.820 0.146 0.000 1.865 117 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 117 A C 1.947 179.487 177.584 -0.074 0.000 1.191 117 A CA 1.802 53.886 52.037 0.080 0.000 0.623 117 A CB -1.719 17.380 19.000 0.164 0.000 0.826 117 A HN 0.392 nan 8.150 nan 0.000 0.444 118 F N 1.884 121.718 119.950 -0.194 0.000 2.069 118 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 118 F C 2.787 178.411 175.800 -0.292 0.000 1.113 118 F CA 2.699 60.600 58.000 -0.166 0.000 1.214 118 F CB -0.565 38.373 39.000 -0.104 0.000 0.978 118 F HN 0.351 nan 8.300 nan 0.000 0.474 119 T N -2.272 111.996 114.554 -0.476 0.000 2.951 119 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 119 T C 1.748 176.162 174.700 -0.477 0.000 1.073 119 T CA 1.134 62.786 62.100 -0.746 0.000 1.134 119 T CB -0.527 67.461 68.868 -1.466 0.000 0.884 119 T HN 0.342 nan 8.240 nan 0.000 0.479 120 Q N 1.662 121.142 119.800 -0.533 0.000 2.135 120 Q HA -0.038 4.301 4.340 -0.000 0.000 0.204 120 Q C 2.342 178.180 176.000 -0.269 0.000 0.981 120 Q CA 1.449 56.987 55.803 -0.441 0.000 0.856 120 Q CB -0.380 28.103 28.738 -0.425 0.000 0.902 120 Q HN 0.594 nan 8.270 nan 0.000 0.425 121 R N -1.402 118.909 120.500 -0.315 0.000 2.303 121 R HA -0.144 4.196 4.340 -0.000 0.000 0.225 121 R C 0.724 176.700 176.300 -0.540 0.000 1.114 121 R CA 1.213 57.053 56.100 -0.433 0.000 1.007 121 R CB -0.010 29.931 30.300 -0.599 0.000 0.861 121 R HN 0.396 nan 8.270 nan 0.000 0.471 122 Y N -1.590 118.628 120.300 -0.138 0.000 2.527 122 Y HA 0.185 4.734 4.550 -0.000 0.000 0.247 122 Y C 1.631 177.584 175.900 0.087 0.000 1.138 122 Y CA -0.504 57.607 58.100 0.018 0.000 1.228 122 Y CB 0.514 39.059 38.460 0.141 0.000 1.252 122 Y HN -0.088 nan 8.280 nan 0.000 0.531 123 I N 1.510 122.162 120.570 0.138 0.000 2.423 123 I HA -0.273 3.897 4.170 -0.000 0.000 0.254 123 I C 1.874 177.996 176.117 0.009 0.000 1.151 123 I CA 1.647 62.990 61.300 0.072 0.000 1.421 123 I CB -0.816 37.160 38.000 -0.040 0.000 1.079 123 I HN 0.451 nan 8.210 nan 0.000 0.431 124 D N 0.305 120.702 120.400 -0.006 0.000 2.378 124 D HA -0.138 4.502 4.640 -0.000 0.000 0.222 124 D C 0.914 177.213 176.300 -0.002 0.000 0.980 124 D CA 0.168 54.158 54.000 -0.016 0.000 0.907 124 D CB -0.148 40.632 40.800 -0.034 0.000 0.899 124 D HN 0.251 nan 8.370 nan 0.000 0.527 125 L N 1.761 122.997 121.223 0.022 0.000 2.418 125 L HA 0.211 4.551 4.340 -0.000 0.000 0.274 125 L C -1.760 175.100 176.870 -0.016 0.000 1.135 125 L CA -1.586 53.269 54.840 0.024 0.000 0.870 125 L CB 0.520 42.624 42.059 0.074 0.000 1.154 125 L HN -0.220 nan 8.230 nan 0.000 0.462 129 V N 3.154 122.868 119.914 -0.334 0.000 2.350 129 V HA 0.414 4.533 4.120 -0.000 0.000 0.276 129 V C -0.199 175.778 176.094 -0.195 0.000 1.028 129 V CA -0.394 61.786 62.300 -0.199 0.000 0.860 129 V CB 1.686 33.428 31.823 -0.133 0.000 0.990 129 V HN 0.888 nan 8.190 nan 0.000 0.453 130 D N 4.719 125.061 120.400 -0.098 0.000 2.393 130 D HA 0.425 5.065 4.640 -0.000 0.000 0.232 130 D C 0.470 176.803 176.300 0.055 0.000 1.192 130 D CA -0.141 53.857 54.000 -0.002 0.000 0.882 130 D CB 1.464 42.277 40.800 0.021 0.000 1.038 130 D HN 0.645 nan 8.370 nan 0.000 0.499 131 A N 4.933 127.810 122.820 0.095 0.000 2.713 131 A HA 0.226 4.546 4.320 -0.000 0.000 0.296 131 A C 0.532 178.218 177.584 0.170 0.000 1.255 131 A CA -0.506 51.595 52.037 0.107 0.000 0.955 131 A CB 0.041 19.085 19.000 0.073 0.000 1.149 131 A HN 0.422 nan 8.150 nan 0.000 0.538 132 R N 1.378 122.020 120.500 0.236 0.000 2.234 132 R HA 0.176 4.516 4.340 -0.000 0.000 0.324 132 R C -0.355 176.139 176.300 0.324 0.000 1.054 132 R CA -0.541 55.763 56.100 0.339 0.000 0.912 132 R CB 0.604 31.178 30.300 0.457 0.000 1.030 132 R HN 0.318 nan 8.270 nan 0.000 0.455 133 N N 3.052 121.890 118.700 0.229 0.000 2.421 133 N HA -0.021 4.719 4.740 -0.000 0.000 0.260 133 N C 0.772 176.356 175.510 0.123 0.000 1.173 133 N CA 0.176 53.316 53.050 0.149 0.000 0.960 133 N CB 0.580 39.115 38.487 0.081 0.000 1.273 133 N HN 0.509 nan 8.380 nan 0.000 0.497 134 R N 2.299 122.864 120.500 0.108 0.000 2.193 134 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 134 R C 1.093 177.328 176.300 -0.108 0.000 1.110 134 R CA 1.176 57.193 56.100 -0.138 0.000 0.988 134 R CB 0.274 30.485 30.300 -0.148 0.000 0.871 134 R HN 0.586 nan 8.270 nan 0.000 0.458 135 Q N 0.119 119.902 119.800 -0.028 0.000 2.291 135 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 135 Q C 1.868 177.833 176.000 -0.059 0.000 0.976 135 Q CA 0.661 56.449 55.803 -0.026 0.000 0.875 135 Q CB 0.035 28.770 28.738 -0.005 0.000 0.927 135 Q HN 0.365 nan 8.270 nan 0.000 0.450 136 L N -0.109 121.075 121.223 -0.065 0.000 2.201 136 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 136 L C 2.113 178.882 176.870 -0.170 0.000 1.105 136 L CA 1.035 55.826 54.840 -0.082 0.000 0.775 136 L CB -0.526 41.510 42.059 -0.038 0.000 0.913 136 L HN 0.061 nan 8.230 nan 0.000 0.440 137 V N -2.386 117.352 119.914 -0.293 0.000 2.672 137 V HA -0.007 4.113 4.120 -0.000 0.000 0.242 137 V C 0.436 176.064 176.094 -0.777 0.000 1.059 137 V CA 0.518 62.462 62.300 -0.594 0.000 1.081 137 V CB -0.103 31.181 31.823 -0.898 0.000 0.752 137 V HN 0.088 nan 8.190 nan 0.000 0.472 138 F N 2.689 122.477 119.950 -0.270 0.000 2.453 138 F HA 0.524 5.051 4.527 -0.000 0.000 0.358 138 F C -2.125 173.590 175.800 -0.142 0.000 1.129 138 F CA -2.416 55.464 58.000 -0.201 0.000 1.200 138 F CB 0.439 39.295 39.000 -0.240 0.000 1.431 138 F HN 0.085 nan 8.300 nan 0.000 0.503 139 P HA 0.000 nan 4.420 nan 0.000 0.216 139 P CA 0.000 63.102 63.100 0.003 0.000 0.800 139 P CB 0.000 31.686 31.700 -0.022 0.000 0.726