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 3ak9_1_J DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS ESDKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LTDHLDTMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAVVANDV RKAIGEAKDE DTADIFTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.519 175.510 0.015 0.000 1.280 13 N CA 0.000 53.058 53.050 0.013 0.000 0.885 13 N CB 0.000 38.496 38.487 0.014 0.000 1.341 14 L N 1.654 122.886 121.223 0.016 0.000 2.417 14 L HA 0.411 4.752 4.340 0.001 0.000 0.268 14 L C 0.616 177.502 176.870 0.027 0.000 1.158 14 L CA -0.439 54.408 54.840 0.012 0.000 0.819 14 L CB 0.579 42.641 42.059 0.005 0.000 1.112 14 L HN 0.257 nan 8.230 nan 0.000 0.458 15 L N 2.155 123.390 121.223 0.019 0.000 2.417 15 L HA 0.169 4.510 4.340 0.001 0.000 0.268 15 L C -0.181 176.718 176.870 0.048 0.000 1.158 15 L CA -0.399 54.466 54.840 0.041 0.000 0.819 15 L CB 0.310 42.383 42.059 0.024 0.000 1.112 15 L HN 0.419 nan 8.230 nan 0.000 0.458 16 Y N 2.069 122.366 120.300 -0.005 0.000 2.620 16 Y HA 0.152 4.703 4.550 0.001 0.000 0.330 16 Y C 0.332 176.227 175.900 -0.008 0.000 1.186 16 Y CA 0.519 58.616 58.100 -0.006 0.000 1.467 16 Y CB 0.746 39.202 38.460 -0.005 0.000 1.262 16 Y HN 0.557 nan 8.280 nan 0.000 0.550 17 T N 5.708 119.642 114.554 -1.033 0.000 2.923 17 T HA 0.350 4.701 4.350 0.001 0.000 0.311 17 T C 0.488 174.568 174.700 -1.033 0.000 1.183 17 T CA -0.836 60.751 62.100 -0.855 0.000 1.020 17 T CB 1.224 69.883 68.868 -0.349 0.000 1.165 17 T HN 0.805 nan 8.240 nan 0.000 0.482 18 R N 1.569 121.728 120.500 -0.569 0.000 2.237 18 R HA 0.055 4.395 4.340 0.001 0.000 0.219 18 R C 0.971 177.169 176.300 -0.170 0.000 1.080 18 R CA 0.147 56.100 56.100 -0.244 0.000 0.995 18 R CB -0.131 30.134 30.300 -0.057 0.000 0.875 18 R HN 0.465 nan 8.270 nan 0.000 0.462 19 N N 2.530 121.118 118.700 -0.186 0.000 2.411 19 N HA -0.111 4.630 4.740 0.001 0.000 0.265 19 N C -0.216 175.225 175.510 -0.115 0.000 1.266 19 N CA 0.513 53.487 53.050 -0.126 0.000 0.889 19 N CB 0.740 39.154 38.487 -0.122 0.000 1.069 19 N HN 0.183 nan 8.380 nan 0.000 0.476 20 D N 2.715 123.071 120.400 -0.073 0.000 2.388 20 D HA 0.008 4.649 4.640 0.001 0.000 0.221 20 D C 0.126 176.401 176.300 -0.041 0.000 1.133 20 D CA -0.336 53.634 54.000 -0.051 0.000 0.831 20 D CB -0.320 40.463 40.800 -0.029 0.000 0.962 20 D HN 0.097 nan 8.370 nan 0.000 0.502 21 V N 1.927 121.811 119.914 -0.050 0.000 2.720 21 V HA -0.010 4.110 4.120 0.001 0.000 0.307 21 V C 1.313 177.386 176.094 -0.034 0.000 1.071 21 V CA 0.136 62.411 62.300 -0.042 0.000 1.199 21 V CB 0.376 32.169 31.823 -0.049 0.000 0.900 21 V HN 0.490 nan 8.190 nan 0.000 0.494 22 S N 3.062 118.748 115.700 -0.023 0.000 2.576 22 S HA 0.047 4.517 4.470 0.001 0.000 0.272 22 S C 1.122 175.714 174.600 -0.015 0.000 1.352 22 S CA 0.359 58.551 58.200 -0.015 0.000 1.021 22 S CB 0.709 63.903 63.200 -0.009 0.000 0.887 22 S HN 0.864 nan 8.310 nan 0.000 0.542 23 E N 1.271 121.467 120.200 -0.007 0.000 2.058 23 E HA -0.198 4.153 4.350 0.001 0.000 0.194 23 E C 2.089 178.686 176.600 -0.004 0.000 0.997 23 E CA 1.505 57.902 56.400 -0.004 0.000 0.801 23 E CB -0.465 29.238 29.700 0.005 0.000 0.746 23 E HN 0.772 nan 8.360 nan 0.000 0.450 24 S N 0.215 115.914 115.700 -0.002 0.000 2.359 24 S HA -0.197 4.274 4.470 0.001 0.000 0.224 24 S C 1.573 176.171 174.600 -0.004 0.000 1.035 24 S CA 1.788 59.987 58.200 -0.001 0.000 1.018 24 S CB -0.421 62.779 63.200 -0.000 0.000 0.876 24 S HN 0.319 nan 8.310 nan 0.000 0.448 25 D N 0.890 121.285 120.400 -0.008 0.000 2.144 25 D HA -0.022 4.618 4.640 0.001 0.000 0.200 25 D C 2.117 178.408 176.300 -0.014 0.000 0.978 25 D CA 1.011 55.005 54.000 -0.010 0.000 0.833 25 D CB -0.241 40.550 40.800 -0.016 0.000 0.961 25 D HN 0.497 nan 8.370 nan 0.000 0.470 26 K N 0.671 121.059 120.400 -0.019 0.000 2.002 26 K HA -0.112 4.208 4.320 0.001 0.000 0.209 26 K C 2.106 178.697 176.600 -0.015 0.000 1.048 26 K CA 1.078 57.351 56.287 -0.025 0.000 0.930 26 K CB 0.014 32.496 32.500 -0.030 0.000 0.714 26 K HN 0.061 nan 8.250 nan 0.000 0.438 27 K N 0.449 120.845 120.400 -0.008 0.000 2.063 27 K HA -0.134 4.186 4.320 0.001 0.000 0.208 27 K C 2.262 178.865 176.600 0.004 0.000 1.048 27 K CA 1.362 57.648 56.287 -0.001 0.000 0.928 27 K CB -0.203 32.298 32.500 0.002 0.000 0.713 27 K HN 0.148 nan 8.250 nan 0.000 0.442 28 A N 0.976 123.799 122.820 0.006 0.000 1.902 28 A HA -0.150 4.170 4.320 0.001 0.000 0.217 28 A C 2.215 179.813 177.584 0.023 0.000 1.181 28 A CA 2.027 54.072 52.037 0.013 0.000 0.623 28 A CB -0.870 18.138 19.000 0.012 0.000 0.818 28 A HN 0.267 nan 8.150 nan 0.000 0.443 29 T N -0.554 114.009 114.554 0.014 0.000 2.857 29 T HA -0.063 4.287 4.350 0.001 0.000 0.266 29 T C 1.871 176.584 174.700 0.022 0.000 1.048 29 T CA 1.307 63.417 62.100 0.017 0.000 1.139 29 T CB -0.347 68.509 68.868 -0.021 0.000 0.874 29 T HN 0.139 nan 8.240 nan 0.000 0.455 30 V N 1.818 121.736 119.914 0.006 0.000 2.332 30 V HA -0.163 3.957 4.120 0.001 0.000 0.248 30 V C 2.742 178.852 176.094 0.025 0.000 1.055 30 V CA 1.650 63.954 62.300 0.007 0.000 1.038 30 V CB -0.505 31.316 31.823 -0.003 0.000 0.651 30 V HN 0.464 nan 8.190 nan 0.000 0.450 31 E N -0.017 120.199 120.200 0.026 0.000 2.085 31 E HA -0.243 4.108 4.350 0.001 0.000 0.194 31 E C 2.202 178.829 176.600 0.045 0.000 0.994 31 E CA 1.519 57.937 56.400 0.029 0.000 0.801 31 E CB -0.215 29.497 29.700 0.021 0.000 0.743 31 E HN 0.456 nan 8.360 nan 0.000 0.453 32 L N 0.746 122.012 121.223 0.072 0.000 2.017 32 L HA -0.163 4.177 4.340 0.001 0.000 0.208 32 L C 2.567 179.545 176.870 0.179 0.000 1.073 32 L CA 1.295 56.201 54.840 0.111 0.000 0.745 32 L CB -0.493 41.679 42.059 0.188 0.000 0.894 32 L HN 0.148 nan 8.230 nan 0.000 0.432 33 L N -0.730 120.621 121.223 0.214 0.000 2.017 33 L HA -0.235 4.105 4.340 0.001 0.000 0.208 33 L C 2.311 179.238 176.870 0.094 0.000 1.073 33 L CA 1.227 56.190 54.840 0.205 0.000 0.745 33 L CB -0.713 41.384 42.059 0.064 0.000 0.894 33 L HN 0.354 nan 8.230 nan 0.000 0.432 34 N N -0.087 118.646 118.700 0.054 0.000 2.223 34 N HA -0.146 4.595 4.740 0.001 0.000 0.185 34 N C 1.914 177.442 175.510 0.031 0.000 1.016 34 N CA 0.993 54.062 53.050 0.033 0.000 0.863 34 N CB -0.151 38.351 38.487 0.024 0.000 0.983 34 N HN 0.279 nan 8.380 nan 0.000 0.429 35 R N 0.611 121.127 120.500 0.027 0.000 2.091 35 R HA -0.082 4.258 4.340 0.001 0.000 0.238 35 R C 1.931 178.242 176.300 0.018 0.000 1.136 35 R CA 1.093 57.201 56.100 0.013 0.000 0.959 35 R CB -0.008 30.287 30.300 -0.008 0.000 0.856 35 R HN 0.301 nan 8.270 nan 0.000 0.437 36 Q N 0.027 119.828 119.800 0.001 0.000 2.079 36 Q HA -0.080 4.260 4.340 0.001 0.000 0.200 36 Q C 2.332 178.358 176.000 0.044 0.000 0.974 36 Q CA 1.073 56.876 55.803 0.000 0.000 0.840 36 Q CB -0.456 28.202 28.738 -0.134 0.000 0.898 36 Q HN 0.183 nan 8.270 nan 0.000 0.430 37 V N 1.499 121.414 119.914 0.003 0.000 2.282 37 V HA -0.278 3.842 4.120 0.001 0.000 0.249 37 V C 2.370 178.520 176.094 0.094 0.000 1.057 37 V CA 1.677 63.992 62.300 0.025 0.000 1.032 37 V CB -0.615 31.215 31.823 0.012 0.000 0.645 37 V HN 0.251 nan 8.190 nan 0.000 0.447 38 I N 0.383 120.997 120.570 0.074 0.000 2.179 38 I HA -0.334 3.836 4.170 0.001 0.000 0.242 38 I C 2.803 178.970 176.117 0.084 0.000 1.088 38 I CA 2.195 63.536 61.300 0.067 0.000 1.357 38 I CB -0.458 37.568 38.000 0.044 0.000 1.051 38 I HN 0.510 nan 8.210 nan 0.000 0.409 39 Q N 0.029 119.893 119.800 0.107 0.000 2.230 39 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 39 Q C 2.070 178.117 176.000 0.078 0.000 0.963 39 Q CA 1.406 57.253 55.803 0.075 0.000 0.866 39 Q CB -0.477 28.286 28.738 0.042 0.000 0.931 39 Q HN 0.320 nan 8.270 nan 0.000 0.452 40 F N 1.406 121.324 119.950 -0.053 0.000 2.186 40 F HA -0.002 4.526 4.527 0.001 0.000 0.299 40 F C 2.058 177.834 175.800 -0.040 0.000 1.090 40 F CA 0.641 58.609 58.000 -0.053 0.000 1.307 40 F CB -0.151 38.843 39.000 -0.011 0.000 1.019 40 F HN 0.011 nan 8.300 nan 0.000 0.489 41 I N -0.339 120.328 120.570 0.161 0.000 2.179 41 I HA -0.299 3.871 4.170 0.001 0.000 0.242 41 I C 2.256 178.388 176.117 0.026 0.000 1.088 41 I CA 1.685 63.034 61.300 0.081 0.000 1.357 41 I CB -0.417 37.624 38.000 0.069 0.000 1.051 41 I HN 0.037 nan 8.210 nan 0.000 0.409 42 D N 0.906 121.316 120.400 0.016 0.000 2.117 42 D HA -0.202 4.438 4.640 0.001 0.000 0.197 42 D C 2.030 178.292 176.300 -0.063 0.000 0.987 42 D CA 1.191 55.184 54.000 -0.011 0.000 0.829 42 D CB -0.071 40.728 40.800 -0.001 0.000 0.961 42 D HN 0.106 nan 8.370 nan 0.000 0.460 43 L N 0.408 121.558 121.223 -0.122 0.000 2.131 43 L HA -0.134 4.207 4.340 0.001 0.000 0.210 43 L C 2.390 179.153 176.870 -0.178 0.000 1.092 43 L CA 2.004 56.708 54.840 -0.226 0.000 0.759 43 L CB -0.827 40.956 42.059 -0.459 0.000 0.903 43 L HN 0.152 nan 8.230 nan 0.000 0.435 44 S N -1.164 114.469 115.700 -0.112 0.000 2.368 44 S HA -0.181 4.290 4.470 0.001 0.000 0.224 44 S C 2.019 176.553 174.600 -0.110 0.000 1.029 44 S CA 1.385 59.539 58.200 -0.077 0.000 0.988 44 S CB -0.842 62.351 63.200 -0.012 0.000 0.838 44 S HN 0.483 nan 8.310 nan 0.000 0.462 45 L N 0.561 121.732 121.223 -0.087 0.000 2.056 45 L HA 0.020 4.360 4.340 0.001 0.000 0.207 45 L C 2.682 179.445 176.870 -0.179 0.000 1.078 45 L CA 1.300 56.083 54.840 -0.095 0.000 0.749 45 L CB -0.648 41.398 42.059 -0.022 0.000 0.901 45 L HN 0.307 nan 8.230 nan 0.000 0.433 46 I N -0.329 120.127 120.570 -0.191 0.000 2.286 46 I HA -0.277 3.893 4.170 0.001 0.000 0.248 46 I C 2.519 178.401 176.117 -0.392 0.000 1.115 46 I CA 1.434 62.527 61.300 -0.345 0.000 1.392 46 I CB -0.386 37.454 38.000 -0.266 0.000 1.065 46 I HN 0.264 nan 8.210 nan 0.000 0.418 47 T N 0.468 114.888 114.554 -0.224 0.000 2.708 47 T HA -0.162 4.188 4.350 0.001 0.000 0.266 47 T C 1.997 176.483 174.700 -0.357 0.000 1.037 47 T CA 1.084 63.085 62.100 -0.166 0.000 1.146 47 T CB -0.079 68.773 68.868 -0.027 0.000 0.865 47 T HN 0.160 nan 8.240 nan 0.000 0.435 48 K N 0.897 120.993 120.400 -0.507 0.000 2.057 48 K HA -0.055 4.265 4.320 0.001 0.000 0.206 48 K C 2.449 178.375 176.600 -1.124 0.000 1.050 48 K CA 1.124 56.835 56.287 -0.961 0.000 0.935 48 K CB -0.439 31.402 32.500 -1.098 0.000 0.715 48 K HN 0.291 nan 8.250 nan 0.000 0.439 49 Q N 0.870 120.295 119.800 -0.624 0.000 2.077 49 Q HA -0.124 4.217 4.340 0.001 0.000 0.206 49 Q C 1.809 177.728 176.000 -0.136 0.000 0.989 49 Q CA 2.216 57.894 55.803 -0.208 0.000 0.853 49 Q CB -0.339 28.304 28.738 -0.158 0.000 0.907 49 Q HN 0.273 nan 8.270 nan 0.000 0.418 50 A N -0.796 121.854 122.820 -0.284 0.000 1.898 50 A HA -0.191 4.129 4.320 0.001 0.000 0.216 50 A C 1.996 179.404 177.584 -0.293 0.000 1.181 50 A CA 1.688 53.547 52.037 -0.297 0.000 0.620 50 A CB -1.132 17.793 19.000 -0.125 0.000 0.819 50 A HN 0.733 nan 8.150 nan 0.000 0.442 51 H N -1.645 117.207 119.070 -0.365 0.000 2.353 51 H HA -0.229 4.327 4.556 0.001 0.000 0.298 51 H C 1.782 177.156 175.328 0.076 0.000 1.103 51 H CA 2.552 58.430 56.048 -0.283 0.000 1.293 51 H CB -0.202 29.226 29.762 -0.557 0.000 1.372 51 H HN 0.620 nan 8.280 nan 0.000 0.501 52 W N 0.383 121.732 121.300 0.082 0.000 2.418 52 W HA 0.032 4.692 4.660 0.001 0.000 0.292 52 W C 1.233 177.802 176.519 0.084 0.000 1.213 52 W CA 0.586 57.983 57.345 0.086 0.000 1.283 52 W CB -0.475 29.055 29.460 0.117 0.000 1.119 52 W HN 0.356 nan 8.180 nan 0.000 0.542 53 N N 0.006 118.867 118.700 0.269 0.000 2.214 53 N HA 0.069 4.809 4.740 0.001 0.000 0.214 53 N C 0.389 176.064 175.510 0.276 0.000 1.132 53 N CA 0.125 53.350 53.050 0.293 0.000 0.856 53 N CB 0.228 38.914 38.487 0.332 0.000 1.020 53 N HN 0.183 nan 8.380 nan 0.000 0.509 54 M N 0.543 120.204 119.600 0.102 0.000 2.342 54 M HA 0.493 4.973 4.480 0.001 0.000 0.332 54 M C -0.177 176.279 176.300 0.260 0.000 1.166 54 M CA -0.465 54.953 55.300 0.197 0.000 1.086 54 M CB 1.472 34.122 32.600 0.084 0.000 1.541 54 M HN -0.105 nan 8.290 nan 0.000 0.462 55 R N 1.042 121.670 120.500 0.214 0.000 2.692 55 R HA 0.943 5.283 4.340 0.001 0.000 0.269 55 R C -0.609 175.743 176.300 0.087 0.000 1.030 55 R CA -0.523 55.587 56.100 0.017 0.000 0.882 55 R CB 1.272 31.482 30.300 -0.150 0.000 1.250 55 R HN 1.213 nan 8.270 nan 0.000 0.465 56 G N 0.287 109.112 108.800 0.041 0.000 2.318 56 G HA2 0.316 4.277 3.960 0.001 0.000 0.367 56 G HA3 0.316 4.277 3.960 0.001 0.000 0.367 56 G C -1.010 173.940 174.900 0.085 0.000 1.260 56 G CA -0.489 44.644 45.100 0.055 0.000 1.055 56 G HN 0.966 nan 8.290 nan 0.000 0.484 57 A N -0.205 122.652 122.820 0.062 0.000 2.540 57 A HA 0.483 4.803 4.320 0.001 0.000 0.239 57 A C 1.313 178.936 177.584 0.065 0.000 1.061 57 A CA 1.791 53.859 52.037 0.051 0.000 0.758 57 A CB -0.226 18.792 19.000 0.031 0.000 0.991 57 A HN 2.548 nan 8.150 nan 0.000 0.502 58 N N 0.050 118.782 118.700 0.053 0.000 2.782 58 N HA -0.238 4.503 4.740 0.001 0.000 0.251 58 N C 0.068 175.599 175.510 0.035 0.000 1.101 58 N CA 1.459 54.522 53.050 0.021 0.000 0.764 58 N CB -1.946 36.532 38.487 -0.015 0.000 1.122 58 N HN 0.813 nan 8.380 nan 0.000 0.561 59 F N 0.686 120.612 119.950 -0.039 0.000 2.046 59 F HA -0.087 4.440 4.527 0.001 0.000 0.297 59 F C 2.068 177.841 175.800 -0.045 0.000 1.123 59 F CA 2.027 59.999 58.000 -0.047 0.000 1.199 59 F CB -0.606 38.352 39.000 -0.070 0.000 0.972 59 F HN 0.207 nan 8.300 nan 0.000 0.474 60 I N 0.903 121.332 120.570 -0.235 0.000 2.252 60 I HA -0.100 4.070 4.170 0.001 0.000 0.245 60 I C 2.372 178.303 176.117 -0.311 0.000 1.102 60 I CA 1.739 62.796 61.300 -0.405 0.000 1.385 60 I CB -1.116 36.856 38.000 -0.046 0.000 1.064 60 I HN 0.223 nan 8.210 nan 0.000 0.414 61 A N -0.521 122.177 122.820 -0.203 0.000 1.930 61 A HA -0.103 4.217 4.320 0.001 0.000 0.217 61 A C 2.347 179.780 177.584 -0.251 0.000 1.175 61 A CA 1.900 53.820 52.037 -0.195 0.000 0.627 61 A CB -1.112 17.791 19.000 -0.161 0.000 0.815 61 A HN 0.313 nan 8.150 nan 0.000 0.443 62 V N -0.545 119.216 119.914 -0.255 0.000 2.358 62 V HA -0.249 3.872 4.120 0.001 0.000 0.246 62 V C 2.431 178.344 176.094 -0.301 0.000 1.047 62 V CA 2.365 64.505 62.300 -0.266 0.000 1.035 62 V CB -1.011 30.705 31.823 -0.178 0.000 0.658 62 V HN 0.858 nan 8.190 nan 0.000 0.452 63 H N 0.848 119.610 119.070 -0.514 0.000 2.319 63 H HA -0.210 4.346 4.556 0.001 0.000 0.297 63 H C 2.267 177.459 175.328 -0.227 0.000 1.097 63 H CA 2.468 58.214 56.048 -0.503 0.000 1.285 63 H CB 0.009 29.135 29.762 -1.060 0.000 1.368 63 H HN 0.527 nan 8.280 nan 0.000 0.495 64 E N -0.238 119.812 120.200 -0.250 0.000 2.106 64 E HA -0.172 4.178 4.350 0.001 0.000 0.192 64 E C 2.372 178.775 176.600 -0.328 0.000 0.984 64 E CA 0.939 57.198 56.400 -0.234 0.000 0.806 64 E CB -0.127 29.485 29.700 -0.148 0.000 0.750 64 E HN 0.549 nan 8.360 nan 0.000 0.458 65 M N 0.841 120.201 119.600 -0.401 0.000 2.108 65 M HA -0.207 4.273 4.480 0.001 0.000 0.261 65 M C 1.975 177.711 176.300 -0.940 0.000 1.066 65 M CA 1.494 56.433 55.300 -0.602 0.000 1.107 65 M CB -0.003 32.229 32.600 -0.613 0.000 1.356 65 M HN 0.123 nan 8.290 nan 0.000 0.406 66 L N -0.271 120.496 121.223 -0.762 0.000 2.141 66 L HA -0.222 4.118 4.340 0.001 0.000 0.209 66 L C 1.847 178.392 176.870 -0.542 0.000 1.094 66 L CA 0.913 55.330 54.840 -0.705 0.000 0.763 66 L CB -0.911 40.905 42.059 -0.406 0.000 0.908 66 L HN 0.280 nan 8.230 nan 0.000 0.437 67 D N 0.235 120.320 120.400 -0.525 0.000 2.144 67 D HA -0.127 4.513 4.640 0.001 0.000 0.199 67 D C 2.137 178.265 176.300 -0.286 0.000 0.984 67 D CA 1.416 55.141 54.000 -0.458 0.000 0.834 67 D CB -0.197 40.352 40.800 -0.418 0.000 0.955 67 D HN 0.304 nan 8.370 nan 0.000 0.465 68 G N -0.050 108.578 108.800 -0.286 0.000 2.402 68 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 68 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 68 G C 1.339 176.196 174.900 -0.072 0.000 1.162 68 G CA 0.208 45.221 45.100 -0.145 0.000 0.777 68 G HN 0.144 nan 8.290 nan 0.000 0.539 69 F N 1.360 121.049 119.950 -0.435 0.000 2.102 69 F HA -0.007 4.520 4.527 0.001 0.000 0.298 69 F C 2.637 178.327 175.800 -0.183 0.000 1.105 69 F CA 1.078 58.722 58.000 -0.594 0.000 1.239 69 F CB -1.061 37.617 39.000 -0.535 0.000 0.991 69 F HN 0.130 nan 8.300 nan 0.000 0.474 70 R N 0.614 121.124 120.500 0.016 0.000 2.083 70 R HA -0.145 4.195 4.340 0.001 0.000 0.237 70 R C 2.018 178.333 176.300 0.025 0.000 1.137 70 R CA 2.360 58.450 56.100 -0.016 0.000 0.951 70 R CB -1.300 28.908 30.300 -0.153 0.000 0.851 70 R HN 0.197 nan 8.270 nan 0.000 0.434 71 T N 0.349 114.906 114.554 0.005 0.000 2.684 71 T HA -0.119 4.231 4.350 0.001 0.000 0.267 71 T C 1.782 176.535 174.700 0.088 0.000 1.036 71 T CA 1.684 63.801 62.100 0.027 0.000 1.148 71 T CB -0.564 68.308 68.868 0.006 0.000 0.863 71 T HN 0.471 nan 8.240 nan 0.000 0.436 72 A N 1.016 123.939 122.820 0.172 0.000 1.930 72 A HA 0.063 4.383 4.320 0.001 0.000 0.217 72 A C 2.309 180.108 177.584 0.358 0.000 1.175 72 A CA 1.044 53.247 52.037 0.277 0.000 0.627 72 A CB -0.773 18.570 19.000 0.572 0.000 0.815 72 A HN 0.470 nan 8.150 nan 0.000 0.443 73 L N -0.008 121.435 121.223 0.366 0.000 2.017 73 L HA -0.192 4.149 4.340 0.001 0.000 0.208 73 L C 3.065 180.125 176.870 0.316 0.000 1.073 73 L CA 1.951 57.023 54.840 0.387 0.000 0.745 73 L CB -1.057 41.118 42.059 0.194 0.000 0.894 73 L HN 0.662 nan 8.230 nan 0.000 0.432 74 T N -3.716 110.941 114.554 0.172 0.000 2.821 74 T HA -0.228 4.122 4.350 0.001 0.000 0.267 74 T C 1.495 176.240 174.700 0.074 0.000 1.046 74 T CA 1.435 63.601 62.100 0.111 0.000 1.139 74 T CB -0.394 68.509 68.868 0.059 0.000 0.871 74 T HN 0.297 nan 8.240 nan 0.000 0.454 75 D N 0.970 121.391 120.400 0.036 0.000 2.084 75 D HA -0.202 4.438 4.640 0.001 0.000 0.194 75 D C 2.182 178.434 176.300 -0.080 0.000 0.990 75 D CA 1.313 55.275 54.000 -0.062 0.000 0.826 75 D CB -0.315 40.392 40.800 -0.154 0.000 0.971 75 D HN 0.511 nan 8.370 nan 0.000 0.453 76 H N -0.451 118.670 119.070 0.084 0.000 2.353 76 H HA -0.055 4.502 4.556 0.001 0.000 0.300 76 H C 2.319 177.590 175.328 -0.096 0.000 1.090 76 H CA 1.554 57.608 56.048 0.011 0.000 1.327 76 H CB -0.454 29.361 29.762 0.088 0.000 1.383 76 H HN 0.326 nan 8.280 nan 0.000 0.508 77 L N 0.129 121.401 121.223 0.081 0.000 2.141 77 L HA -0.004 4.336 4.340 0.001 0.000 0.209 77 L C 1.894 178.755 176.870 -0.015 0.000 1.094 77 L CA 2.009 56.833 54.840 -0.028 0.000 0.763 77 L CB -0.656 41.454 42.059 0.084 0.000 0.908 77 L HN -0.043 nan 8.230 nan 0.000 0.437 78 D N 0.086 120.489 120.400 0.006 0.000 2.117 78 D HA -0.196 4.445 4.640 0.001 0.000 0.197 78 D C 1.910 178.192 176.300 -0.030 0.000 0.987 78 D CA 1.946 55.940 54.000 -0.010 0.000 0.829 78 D CB -0.000 40.795 40.800 -0.008 0.000 0.961 78 D HN 0.432 nan 8.370 nan 0.000 0.460 79 T N -0.140 114.391 114.554 -0.037 0.000 2.746 79 T HA -0.165 4.185 4.350 0.001 0.000 0.267 79 T C 2.013 176.669 174.700 -0.074 0.000 1.039 79 T CA 1.241 63.310 62.100 -0.051 0.000 1.142 79 T CB -0.221 68.623 68.868 -0.040 0.000 0.866 79 T HN 0.216 nan 8.240 nan 0.000 0.444 80 M N 0.824 120.374 119.600 -0.084 0.000 2.086 80 M HA -0.036 4.444 4.480 0.001 0.000 0.261 80 M C 2.884 179.141 176.300 -0.071 0.000 1.067 80 M CA 1.578 56.816 55.300 -0.103 0.000 1.116 80 M CB -0.516 32.020 32.600 -0.107 0.000 1.348 80 M HN 0.314 nan 8.290 nan 0.000 0.407 81 A N 0.452 123.242 122.820 -0.049 0.000 1.908 81 A HA -0.199 4.121 4.320 0.001 0.000 0.218 81 A C 1.905 179.468 177.584 -0.036 0.000 1.181 81 A CA 1.903 53.922 52.037 -0.031 0.000 0.627 81 A CB -0.752 18.238 19.000 -0.016 0.000 0.818 81 A HN 0.559 nan 8.150 nan 0.000 0.445 82 E N -1.213 118.961 120.200 -0.042 0.000 2.208 82 E HA -0.166 4.184 4.350 0.001 0.000 0.193 82 E C 2.219 178.785 176.600 -0.058 0.000 0.988 82 E CA 0.906 57.280 56.400 -0.043 0.000 0.828 82 E CB -0.079 29.597 29.700 -0.040 0.000 0.763 82 E HN 0.466 nan 8.360 nan 0.000 0.478 83 R N 1.397 121.851 120.500 -0.077 0.000 2.081 83 R HA -0.081 4.259 4.340 0.001 0.000 0.235 83 R C 1.998 178.249 176.300 -0.081 0.000 1.131 83 R CA 1.599 57.641 56.100 -0.097 0.000 0.960 83 R CB -0.634 29.578 30.300 -0.147 0.000 0.856 83 R HN 0.135 nan 8.270 nan 0.000 0.436 84 A N -0.326 122.455 122.820 -0.065 0.000 1.902 84 A HA -0.100 4.220 4.320 0.001 0.000 0.217 84 A C 2.282 179.842 177.584 -0.041 0.000 1.181 84 A CA 1.818 53.828 52.037 -0.045 0.000 0.623 84 A CB -0.651 18.334 19.000 -0.026 0.000 0.818 84 A HN 0.189 nan 8.150 nan 0.000 0.443 85 V N -0.282 119.609 119.914 -0.038 0.000 2.453 85 V HA -0.278 3.842 4.120 0.001 0.000 0.247 85 V C 2.541 178.608 176.094 -0.045 0.000 1.048 85 V CA 2.068 64.348 62.300 -0.034 0.000 1.049 85 V CB -0.924 30.883 31.823 -0.027 0.000 0.672 85 V HN 0.633 nan 8.190 nan 0.000 0.457 86 Q N -0.192 119.575 119.800 -0.054 0.000 2.181 86 Q HA -0.118 4.222 4.340 0.001 0.000 0.205 86 Q C 1.994 177.949 176.000 -0.075 0.000 0.980 86 Q CA 1.378 57.142 55.803 -0.065 0.000 0.862 86 Q CB -0.193 28.504 28.738 -0.068 0.000 0.905 86 Q HN 0.540 nan 8.270 nan 0.000 0.429 87 L N -1.060 120.122 121.223 -0.069 0.000 2.599 87 L HA 0.129 4.469 4.340 0.001 0.000 0.230 87 L C 1.044 177.876 176.870 -0.063 0.000 1.141 87 L CA 0.436 55.234 54.840 -0.069 0.000 0.877 87 L CB 0.037 42.059 42.059 -0.061 0.000 1.009 87 L HN 0.456 nan 8.230 nan 0.000 0.447 88 G N -0.529 108.236 108.800 -0.058 0.000 2.176 88 G HA2 -0.195 3.765 3.960 0.001 0.000 0.232 88 G HA3 -0.195 3.765 3.960 0.001 0.000 0.232 88 G C 0.483 175.369 174.900 -0.023 0.000 0.986 88 G CA -0.268 44.806 45.100 -0.044 0.000 0.643 88 G HN 0.494 nan 8.290 nan 0.000 0.522 89 G N -1.132 107.654 108.800 -0.023 0.000 2.557 89 G HA2 0.635 4.596 3.960 0.001 0.000 0.292 89 G HA3 0.635 4.596 3.960 0.001 0.000 0.292 89 G C -0.256 174.638 174.900 -0.009 0.000 1.237 89 G CA -0.033 45.059 45.100 -0.012 0.000 0.978 89 G HN 0.896 nan 8.290 nan 0.000 0.498 90 V N 0.668 120.581 119.914 -0.003 0.000 2.370 90 V HA 0.571 4.691 4.120 0.001 0.000 0.283 90 V C 0.695 176.790 176.094 0.001 0.000 1.023 90 V CA -0.723 61.577 62.300 0.000 0.000 0.857 90 V CB 0.981 32.807 31.823 0.005 0.000 0.985 90 V HN 0.999 nan 8.190 nan 0.000 0.443 91 A N 6.598 129.418 122.820 -0.000 0.000 2.409 91 A HA 0.711 5.032 4.320 0.001 0.000 0.262 91 A C -0.459 177.130 177.584 0.008 0.000 1.113 91 A CA -0.231 51.807 52.037 0.002 0.000 0.790 91 A CB 0.095 19.093 19.000 -0.003 0.000 1.046 91 A HN 0.815 nan 8.150 nan 0.000 0.496 92 L N 2.963 124.194 121.223 0.012 0.000 2.294 92 L HA 0.601 4.942 4.340 0.001 0.000 0.283 92 L C 0.921 177.804 176.870 0.022 0.000 1.015 92 L CA -0.129 54.721 54.840 0.016 0.000 0.831 92 L CB 1.818 43.887 42.059 0.017 0.000 1.217 92 L HN 0.892 nan 8.230 nan 0.000 0.420 93 G N 0.641 109.455 108.800 0.023 0.000 4.385 93 G HA2 0.083 4.044 3.960 0.001 0.000 0.283 93 G HA3 0.083 4.044 3.960 0.001 0.000 0.283 93 G C 0.274 175.191 174.900 0.029 0.000 1.020 93 G CA 0.029 45.145 45.100 0.028 0.000 0.790 93 G HN 0.507 nan 8.290 nan 0.000 0.420 94 T N -2.582 111.988 114.554 0.026 0.000 2.882 94 T HA 0.363 4.714 4.350 0.001 0.000 0.287 94 T C 1.598 176.315 174.700 0.029 0.000 1.014 94 T CA 0.487 62.602 62.100 0.026 0.000 1.049 94 T CB 1.607 70.488 68.868 0.023 0.000 1.001 94 T HN -0.138 nan 8.240 nan 0.000 0.525 95 T N 1.694 116.266 114.554 0.030 0.000 2.699 95 T HA -0.183 4.168 4.350 0.001 0.000 0.268 95 T C 2.040 176.758 174.700 0.030 0.000 1.036 95 T CA 1.948 64.068 62.100 0.033 0.000 1.147 95 T CB -0.410 68.479 68.868 0.035 0.000 0.862 95 T HN 0.675 nan 8.240 nan 0.000 0.446 96 Q N 0.368 120.184 119.800 0.026 0.000 2.084 96 Q HA -0.016 4.325 4.340 0.001 0.000 0.202 96 Q C 2.515 178.529 176.000 0.023 0.000 0.978 96 Q CA 0.944 56.762 55.803 0.024 0.000 0.844 96 Q CB -0.704 28.046 28.738 0.021 0.000 0.898 96 Q HN 0.358 nan 8.270 nan 0.000 0.426 97 V N 0.492 120.420 119.914 0.023 0.000 2.307 97 V HA -0.223 3.897 4.120 0.001 0.000 0.245 97 V C 1.982 178.091 176.094 0.025 0.000 1.045 97 V CA 1.277 63.591 62.300 0.023 0.000 1.024 97 V CB -0.531 31.305 31.823 0.022 0.000 0.651 97 V HN 0.347 nan 8.190 nan 0.000 0.449 98 I N 0.980 121.567 120.570 0.028 0.000 2.163 98 I HA -0.249 3.921 4.170 0.001 0.000 0.243 98 I C 2.365 178.499 176.117 0.029 0.000 1.085 98 I CA 2.169 63.488 61.300 0.030 0.000 1.347 98 I CB -1.785 36.235 38.000 0.034 0.000 1.044 98 I HN 0.441 nan 8.210 nan 0.000 0.408 99 N N 0.625 119.342 118.700 0.030 0.000 2.166 99 N HA -0.196 4.544 4.740 0.001 0.000 0.186 99 N C 2.043 177.568 175.510 0.026 0.000 1.019 99 N CA 1.758 54.826 53.050 0.030 0.000 0.856 99 N CB -0.057 38.449 38.487 0.031 0.000 0.993 99 N HN 0.228 nan 8.380 nan 0.000 0.426 100 S N -0.983 114.730 115.700 0.023 0.000 2.387 100 S HA 0.045 4.516 4.470 0.001 0.000 0.226 100 S C 1.336 175.947 174.600 0.018 0.000 1.026 100 S CA 0.818 59.030 58.200 0.020 0.000 0.972 100 S CB -0.051 63.160 63.200 0.018 0.000 0.814 100 S HN 0.233 nan 8.310 nan 0.000 0.477 101 K N 0.760 121.172 120.400 0.020 0.000 2.380 101 K HA 0.194 4.514 4.320 0.001 0.000 0.198 101 K C 0.649 177.260 176.600 0.018 0.000 1.070 101 K CA 0.067 56.365 56.287 0.018 0.000 1.040 101 K CB -0.254 32.257 32.500 0.018 0.000 0.903 101 K HN 0.321 nan 8.250 nan 0.000 0.549 102 T N 3.948 118.514 114.554 0.021 0.000 2.934 102 T HA 0.063 4.414 4.350 0.001 0.000 0.306 102 T C -1.593 173.116 174.700 0.015 0.000 1.042 102 T CA -0.955 61.157 62.100 0.020 0.000 1.145 102 T CB 0.778 69.660 68.868 0.023 0.000 0.982 102 T HN 0.003 nan 8.240 nan 0.000 0.544 103 P HA 0.196 nan 4.420 nan 0.000 0.255 103 P C -0.021 177.285 177.300 0.009 0.000 1.248 103 P CA 0.146 63.249 63.100 0.006 0.000 0.807 103 P CB 0.170 31.869 31.700 -0.002 0.000 1.150 104 L N 0.596 121.827 121.223 0.013 0.000 2.305 104 L HA 0.306 4.647 4.340 0.001 0.000 0.281 104 L C 0.932 177.827 176.870 0.041 0.000 1.085 104 L CA -0.860 53.995 54.840 0.024 0.000 0.813 104 L CB 0.761 42.833 42.059 0.021 0.000 1.157 104 L HN -0.143 nan 8.230 nan 0.000 0.436 105 K N 1.986 122.412 120.400 0.045 0.000 2.448 105 K HA 0.014 4.335 4.320 0.001 0.000 0.278 105 K C 0.342 176.984 176.600 0.071 0.000 1.009 105 K CA -0.085 56.228 56.287 0.043 0.000 0.995 105 K CB 0.713 33.229 32.500 0.028 0.000 0.917 105 K HN 0.576 nan 8.250 nan 0.000 0.481 106 S N 3.336 119.073 115.700 0.062 0.000 2.626 106 S HA -0.140 4.331 4.470 0.001 0.000 0.303 106 S C -0.683 173.983 174.600 0.110 0.000 1.256 106 S CA -0.162 58.090 58.200 0.087 0.000 1.069 106 S CB -0.042 63.193 63.200 0.058 0.000 0.807 106 S HN 0.445 nan 8.310 nan 0.000 0.500 107 Y N 7.104 127.423 120.300 0.032 0.000 2.359 107 Y HA 0.361 4.912 4.550 0.001 0.000 0.330 107 Y C -1.738 174.179 175.900 0.029 0.000 1.143 107 Y CA -1.872 56.250 58.100 0.037 0.000 1.318 107 Y CB 0.551 39.046 38.460 0.059 0.000 1.234 107 Y HN 0.525 nan 8.280 nan 0.000 0.522 108 P HA 0.058 nan 4.420 nan 0.000 0.271 108 P C -0.079 177.186 177.300 -0.059 0.000 1.216 108 P CA 0.272 63.236 63.100 -0.228 0.000 0.771 108 P CB 0.991 32.478 31.700 -0.356 0.000 0.864 109 L N 1.670 122.900 121.223 0.011 0.000 2.607 109 L HA 0.062 4.402 4.340 0.001 0.000 0.228 109 L C 1.012 177.881 176.870 -0.002 0.000 1.123 109 L CA 0.538 55.422 54.840 0.073 0.000 0.890 109 L CB -0.312 41.800 42.059 0.088 0.000 1.103 109 L HN 0.375 nan 8.230 nan 0.000 0.468 110 D N 0.339 120.691 120.400 -0.079 0.000 2.501 110 D HA 0.115 4.755 4.640 0.001 0.000 0.224 110 D C 0.440 176.606 176.300 -0.224 0.000 1.202 110 D CA -0.241 53.695 54.000 -0.107 0.000 0.829 110 D CB -0.156 40.621 40.800 -0.039 0.000 1.023 110 D HN 0.331 nan 8.370 nan 0.000 0.499 111 I N -2.907 117.462 120.570 -0.335 0.000 2.577 111 I HA 0.564 4.734 4.170 0.001 0.000 0.305 111 I C 0.031 175.850 176.117 -0.496 0.000 0.986 111 I CA -0.808 60.262 61.300 -0.384 0.000 1.189 111 I CB 1.655 39.379 38.000 -0.460 0.000 1.355 111 I HN -0.268 nan 8.210 nan 0.000 0.476 112 H N 0.497 119.594 119.070 0.045 0.000 2.916 112 H HA 0.194 4.750 4.556 0.001 0.000 0.229 112 H C 0.372 175.848 175.328 0.246 0.000 0.917 112 H CA -0.288 55.892 56.048 0.221 0.000 1.048 112 H CB 0.339 30.174 29.762 0.123 0.000 1.417 112 H HN 0.615 nan 8.280 nan 0.000 0.445 113 N N 1.695 120.531 118.700 0.228 0.000 2.458 113 N HA -0.077 4.664 4.740 0.001 0.000 0.258 113 N C 1.423 177.079 175.510 0.243 0.000 1.219 113 N CA 0.258 53.419 53.050 0.185 0.000 0.902 113 N CB 1.236 39.781 38.487 0.097 0.000 1.076 113 N HN 0.023 nan 8.380 nan 0.000 0.455 114 V N 3.234 123.279 119.914 0.219 0.000 2.282 114 V HA -0.274 3.846 4.120 0.001 0.000 0.249 114 V C 2.317 178.506 176.094 0.159 0.000 1.057 114 V CA 1.692 64.115 62.300 0.205 0.000 1.032 114 V CB -0.452 31.459 31.823 0.146 0.000 0.645 114 V HN 0.671 nan 8.190 nan 0.000 0.447 115 Q N -0.598 119.264 119.800 0.104 0.000 2.124 115 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 115 Q C 2.066 178.102 176.000 0.060 0.000 0.977 115 Q CA 1.600 57.444 55.803 0.069 0.000 0.850 115 Q CB -0.544 28.220 28.738 0.044 0.000 0.901 115 Q HN 0.660 nan 8.270 nan 0.000 0.429 116 D N -0.375 120.050 120.400 0.040 0.000 2.117 116 D HA -0.118 4.522 4.640 0.001 0.000 0.198 116 D C 1.862 178.137 176.300 -0.042 0.000 0.982 116 D CA 1.040 55.017 54.000 -0.038 0.000 0.828 116 D CB -0.246 40.487 40.800 -0.113 0.000 0.967 116 D HN 0.436 nan 8.370 nan 0.000 0.464 117 H N 0.150 119.266 119.070 0.076 0.000 2.353 117 H HA 0.031 4.588 4.556 0.001 0.000 0.300 117 H C 2.260 177.667 175.328 0.132 0.000 1.090 117 H CA 0.713 56.851 56.048 0.150 0.000 1.327 117 H CB -0.054 29.813 29.762 0.174 0.000 1.383 117 H HN 0.037 nan 8.280 nan 0.000 0.508 118 L N 0.361 121.701 121.223 0.195 0.000 2.046 118 L HA -0.205 4.135 4.340 0.001 0.000 0.208 118 L C 2.218 179.147 176.870 0.097 0.000 1.077 118 L CA 1.401 56.309 54.840 0.114 0.000 0.747 118 L CB -0.243 41.855 42.059 0.064 0.000 0.896 118 L HN 0.247 nan 8.230 nan 0.000 0.432 119 K N -0.504 119.941 120.400 0.076 0.000 2.057 119 K HA -0.138 4.183 4.320 0.001 0.000 0.206 119 K C 2.093 178.734 176.600 0.069 0.000 1.050 119 K CA 0.992 57.312 56.287 0.055 0.000 0.935 119 K CB -0.020 32.494 32.500 0.023 0.000 0.715 119 K HN 0.233 nan 8.250 nan 0.000 0.439 120 E N 1.031 121.271 120.200 0.067 0.000 2.077 120 E HA -0.158 4.192 4.350 0.001 0.000 0.193 120 E C 2.153 178.908 176.600 0.258 0.000 0.989 120 E CA 0.946 57.394 56.400 0.080 0.000 0.800 120 E CB -0.161 29.462 29.700 -0.128 0.000 0.746 120 E HN 0.296 nan 8.360 nan 0.000 0.452 121 L N 0.590 122.005 121.223 0.321 0.000 2.046 121 L HA -0.159 4.181 4.340 0.001 0.000 0.208 121 L C 2.597 179.622 176.870 0.257 0.000 1.077 121 L CA 1.108 56.141 54.840 0.322 0.000 0.747 121 L CB -0.531 41.642 42.059 0.189 0.000 0.896 121 L HN 0.065 nan 8.230 nan 0.000 0.432 122 A N -0.106 122.803 122.820 0.147 0.000 1.908 122 A HA -0.253 4.067 4.320 0.001 0.000 0.218 122 A C 1.930 179.602 177.584 0.146 0.000 1.181 122 A CA 2.097 54.207 52.037 0.122 0.000 0.627 122 A CB -0.560 18.489 19.000 0.082 0.000 0.818 122 A HN 0.358 nan 8.150 nan 0.000 0.445 123 D N -0.609 119.866 120.400 0.126 0.000 2.117 123 D HA -0.122 4.519 4.640 0.001 0.000 0.197 123 D C 2.236 178.603 176.300 0.111 0.000 0.987 123 D CA 1.302 55.361 54.000 0.098 0.000 0.829 123 D CB -0.280 40.562 40.800 0.071 0.000 0.961 123 D HN 0.473 nan 8.370 nan 0.000 0.460 124 R N -0.794 119.802 120.500 0.161 0.000 2.075 124 R HA -0.051 4.290 4.340 0.001 0.000 0.226 124 R C 2.345 178.683 176.300 0.064 0.000 1.114 124 R CA 0.541 56.711 56.100 0.117 0.000 0.972 124 R CB -0.321 30.069 30.300 0.151 0.000 0.869 124 R HN 0.224 nan 8.270 nan 0.000 0.437 125 Y N 0.775 121.071 120.300 -0.006 0.000 2.207 125 Y HA -0.231 4.319 4.550 0.001 0.000 0.287 125 Y C 2.457 178.323 175.900 -0.056 0.000 1.156 125 Y CA 1.457 59.526 58.100 -0.051 0.000 1.182 125 Y CB -0.419 38.027 38.460 -0.023 0.000 0.979 125 Y HN 0.135 nan 8.280 nan 0.000 0.521 126 A N -0.825 122.069 122.820 0.123 0.000 1.930 126 A HA -0.115 4.205 4.320 0.001 0.000 0.217 126 A C 2.412 179.998 177.584 0.004 0.000 1.175 126 A CA 1.666 53.736 52.037 0.056 0.000 0.627 126 A CB -1.128 17.908 19.000 0.059 0.000 0.815 126 A HN 0.233 nan 8.150 nan 0.000 0.443 127 V N -0.026 119.886 119.914 -0.003 0.000 2.287 127 V HA -0.257 3.863 4.120 0.001 0.000 0.248 127 V C 2.707 178.762 176.094 -0.064 0.000 1.053 127 V CA 2.133 64.417 62.300 -0.027 0.000 1.027 127 V CB -0.942 30.870 31.823 -0.019 0.000 0.646 127 V HN 0.565 nan 8.190 nan 0.000 0.447 128 V N 0.394 120.237 119.914 -0.119 0.000 2.307 128 V HA -0.175 3.946 4.120 0.001 0.000 0.245 128 V C 2.486 178.492 176.094 -0.147 0.000 1.045 128 V CA 2.330 64.522 62.300 -0.181 0.000 1.024 128 V CB -0.884 30.702 31.823 -0.396 0.000 0.651 128 V HN 0.422 nan 8.190 nan 0.000 0.449 129 A N 0.875 123.613 122.820 -0.137 0.000 1.883 129 A HA -0.236 4.085 4.320 0.001 0.000 0.217 129 A C 2.059 179.601 177.584 -0.071 0.000 1.186 129 A CA 2.284 54.262 52.037 -0.098 0.000 0.624 129 A CB -1.047 17.918 19.000 -0.059 0.000 0.822 129 A HN 0.674 nan 8.150 nan 0.000 0.444 130 N N -0.177 118.491 118.700 -0.054 0.000 2.244 130 N HA -0.130 4.611 4.740 0.001 0.000 0.183 130 N C 1.409 176.882 175.510 -0.061 0.000 1.016 130 N CA 1.642 54.664 53.050 -0.047 0.000 0.866 130 N CB -0.446 38.023 38.487 -0.031 0.000 0.980 130 N HN 0.674 nan 8.380 nan 0.000 0.430 131 D N 0.100 120.459 120.400 -0.068 0.000 2.137 131 D HA -0.046 4.594 4.640 0.001 0.000 0.202 131 D C 1.848 178.069 176.300 -0.131 0.000 0.970 131 D CA 0.310 54.260 54.000 -0.084 0.000 0.837 131 D CB 0.072 40.830 40.800 -0.071 0.000 0.981 131 D HN -0.068 nan 8.370 nan 0.000 0.475 132 V N 0.280 120.123 119.914 -0.117 0.000 2.626 132 V HA -0.127 3.993 4.120 0.001 0.000 0.252 132 V C 2.346 178.331 176.094 -0.182 0.000 1.067 132 V CA 1.592 63.775 62.300 -0.195 0.000 1.081 132 V CB -0.419 31.388 31.823 -0.026 0.000 0.686 132 V HN 0.167 nan 8.190 nan 0.000 0.468 133 R N -0.265 120.171 120.500 -0.107 0.000 2.081 133 R HA -0.172 4.169 4.340 0.001 0.000 0.235 133 R C 2.371 178.624 176.300 -0.078 0.000 1.131 133 R CA 1.905 57.959 56.100 -0.077 0.000 0.960 133 R CB -0.145 30.118 30.300 -0.062 0.000 0.856 133 R HN 0.482 nan 8.270 nan 0.000 0.436 134 K N -0.510 119.835 120.400 -0.092 0.000 2.155 134 K HA -0.011 4.309 4.320 0.001 0.000 0.203 134 K C 1.943 178.482 176.600 -0.101 0.000 1.052 134 K CA 1.008 57.248 56.287 -0.079 0.000 0.948 134 K CB 0.021 32.479 32.500 -0.070 0.000 0.728 134 K HN 0.166 nan 8.250 nan 0.000 0.448 135 A N 1.457 124.156 122.820 -0.203 0.000 1.972 135 A HA -0.145 4.175 4.320 0.001 0.000 0.219 135 A C 2.023 179.564 177.584 -0.071 0.000 1.169 135 A CA 1.150 53.002 52.037 -0.309 0.000 0.635 135 A CB -0.619 17.872 19.000 -0.849 0.000 0.810 135 A HN 0.180 nan 8.150 nan 0.000 0.446 136 I N -0.263 120.311 120.570 0.007 0.000 2.151 136 I HA -0.277 3.893 4.170 0.001 0.000 0.243 136 I C 2.586 178.769 176.117 0.109 0.000 1.080 136 I CA 1.488 62.885 61.300 0.161 0.000 1.339 136 I CB -0.576 37.471 38.000 0.079 0.000 1.039 136 I HN 0.397 nan 8.210 nan 0.000 0.409 137 G N -0.269 108.557 108.800 0.043 0.000 2.572 137 G HA2 -0.105 3.856 3.960 0.001 0.000 0.216 137 G HA3 -0.105 3.856 3.960 0.001 0.000 0.216 137 G C 1.458 176.377 174.900 0.032 0.000 1.133 137 G CA 0.123 45.239 45.100 0.028 0.000 0.791 137 G HN 0.422 nan 8.290 nan 0.000 0.538 138 E N 0.321 120.544 120.200 0.038 0.000 2.299 138 E HA 0.182 4.533 4.350 0.001 0.000 0.193 138 E C 1.350 177.995 176.600 0.074 0.000 0.998 138 E CA 0.077 56.500 56.400 0.040 0.000 0.851 138 E CB 0.178 29.888 29.700 0.016 0.000 0.795 138 E HN 0.329 nan 8.360 nan 0.000 0.492 139 A N 2.503 125.401 122.820 0.130 0.000 2.395 139 A HA 0.031 4.352 4.320 0.001 0.000 0.286 139 A C 1.208 178.820 177.584 0.048 0.000 1.193 139 A CA -0.307 51.803 52.037 0.122 0.000 0.852 139 A CB 0.153 19.259 19.000 0.175 0.000 1.118 139 A HN 0.137 nan 8.150 nan 0.000 0.524 140 K N 2.168 122.583 120.400 0.025 0.000 2.155 140 K HA -0.101 4.220 4.320 0.001 0.000 0.203 140 K C -0.101 176.491 176.600 -0.013 0.000 1.052 140 K CA 1.033 57.323 56.287 0.005 0.000 0.948 140 K CB -0.235 32.266 32.500 0.002 0.000 0.728 140 K HN 0.608 nan 8.250 nan 0.000 0.448 141 D N 1.599 121.983 120.400 -0.027 0.000 2.343 141 D HA 0.028 4.669 4.640 0.001 0.000 0.255 141 D C 0.236 176.497 176.300 -0.064 0.000 1.187 141 D CA -0.106 53.863 54.000 -0.051 0.000 0.875 141 D CB 1.402 42.159 40.800 -0.071 0.000 1.136 141 D HN 0.067 nan 8.370 nan 0.000 0.469 142 E N 1.951 122.118 120.200 -0.054 0.000 2.106 142 E HA -0.131 4.219 4.350 0.001 0.000 0.192 142 E C 1.085 177.638 176.600 -0.078 0.000 0.984 142 E CA 0.986 57.355 56.400 -0.053 0.000 0.806 142 E CB 0.138 29.815 29.700 -0.039 0.000 0.750 142 E HN 0.528 nan 8.360 nan 0.000 0.458 143 D N -0.209 120.136 120.400 -0.091 0.000 2.117 143 D HA -0.121 4.519 4.640 0.001 0.000 0.197 143 D C 1.839 178.031 176.300 -0.180 0.000 0.987 143 D CA 1.435 55.368 54.000 -0.112 0.000 0.829 143 D CB -0.437 40.301 40.800 -0.104 0.000 0.961 143 D HN 0.142 nan 8.370 nan 0.000 0.460 144 T N 0.556 114.971 114.554 -0.232 0.000 2.777 144 T HA -0.064 4.286 4.350 0.001 0.000 0.266 144 T C 2.022 176.420 174.700 -0.503 0.000 1.040 144 T CA 1.338 63.172 62.100 -0.442 0.000 1.141 144 T CB -0.265 68.352 68.868 -0.419 0.000 0.868 144 T HN 0.186 nan 8.240 nan 0.000 0.444 145 A N 1.543 124.235 122.820 -0.213 0.000 1.940 145 A HA -0.184 4.136 4.320 0.001 0.000 0.219 145 A C 2.067 179.625 177.584 -0.044 0.000 1.176 145 A CA 2.182 54.192 52.037 -0.046 0.000 0.631 145 A CB -0.833 18.171 19.000 0.007 0.000 0.814 145 A HN 0.541 nan 8.150 nan 0.000 0.446 146 D N -0.391 119.957 120.400 -0.087 0.000 2.117 146 D HA -0.101 4.540 4.640 0.001 0.000 0.198 146 D C 1.728 177.991 176.300 -0.063 0.000 0.982 146 D CA 1.289 55.254 54.000 -0.057 0.000 0.828 146 D CB -0.202 40.563 40.800 -0.058 0.000 0.967 146 D HN 0.481 nan 8.370 nan 0.000 0.464 147 I N -0.221 120.262 120.570 -0.146 0.000 2.208 147 I HA -0.267 3.904 4.170 0.001 0.000 0.245 147 I C 1.704 177.797 176.117 -0.039 0.000 1.097 147 I CA 0.704 61.921 61.300 -0.138 0.000 1.363 147 I CB -0.288 37.546 38.000 -0.276 0.000 1.051 147 I HN 0.065 nan 8.210 nan 0.000 0.413 148 F N 0.810 120.712 119.950 -0.081 0.000 2.234 148 F HA -0.150 4.378 4.527 0.001 0.000 0.299 148 F C 2.716 178.460 175.800 -0.095 0.000 1.087 148 F CA 1.209 59.148 58.000 -0.102 0.000 1.340 148 F CB -1.652 37.300 39.000 -0.080 0.000 1.031 148 F HN 0.031 nan 8.300 nan 0.000 0.500 149 T N -0.132 114.488 114.554 0.111 0.000 2.777 149 T HA -0.101 4.250 4.350 0.001 0.000 0.266 149 T C 2.344 177.036 174.700 -0.012 0.000 1.040 149 T CA 1.279 63.398 62.100 0.032 0.000 1.141 149 T CB -0.582 68.296 68.868 0.017 0.000 0.868 149 T HN 0.243 nan 8.240 nan 0.000 0.444 150 A N 1.490 124.311 122.820 0.003 0.000 1.902 150 A HA 0.178 4.499 4.320 0.001 0.000 0.217 150 A C 2.634 180.137 177.584 -0.134 0.000 1.181 150 A CA 1.778 53.826 52.037 0.018 0.000 0.623 150 A CB -1.078 17.993 19.000 0.119 0.000 0.818 150 A HN 0.496 nan 8.150 nan 0.000 0.443 151 A N -0.799 121.854 122.820 -0.277 0.000 1.902 151 A HA -0.100 4.220 4.320 0.001 0.000 0.217 151 A C 2.492 179.890 177.584 -0.310 0.000 1.181 151 A CA 2.173 53.820 52.037 -0.650 0.000 0.623 151 A CB -0.953 17.848 19.000 -0.331 0.000 0.818 151 A HN 0.585 nan 8.150 nan 0.000 0.443 152 S N -0.666 114.949 115.700 -0.141 0.000 2.368 152 S HA -0.186 4.284 4.470 0.001 0.000 0.225 152 S C 2.186 176.680 174.600 -0.177 0.000 1.030 152 S CA 1.420 59.549 58.200 -0.118 0.000 0.999 152 S CB -0.359 62.802 63.200 -0.066 0.000 0.844 152 S HN 0.600 nan 8.310 nan 0.000 0.459 153 R N 0.549 120.948 120.500 -0.168 0.000 2.091 153 R HA -0.091 4.250 4.340 0.001 0.000 0.238 153 R C 2.010 178.128 176.300 -0.303 0.000 1.136 153 R CA 1.801 57.794 56.100 -0.179 0.000 0.959 153 R CB -0.439 29.791 30.300 -0.116 0.000 0.856 153 R HN 0.432 nan 8.270 nan 0.000 0.437 154 D N 0.222 120.377 120.400 -0.409 0.000 2.117 154 D HA -0.109 4.531 4.640 0.001 0.000 0.198 154 D C 1.909 177.538 176.300 -1.118 0.000 0.982 154 D CA 0.762 54.271 54.000 -0.818 0.000 0.828 154 D CB -0.046 40.372 40.800 -0.638 0.000 0.967 154 D HN 0.037 nan 8.370 nan 0.000 0.464 155 L N 1.072 121.926 121.223 -0.614 0.000 2.046 155 L HA -0.170 4.170 4.340 0.001 0.000 0.208 155 L C 1.687 178.409 176.870 -0.247 0.000 1.077 155 L CA 1.629 56.239 54.840 -0.384 0.000 0.747 155 L CB -0.842 41.068 42.059 -0.249 0.000 0.896 155 L HN 0.006 nan 8.230 nan 0.000 0.432 156 D N -0.540 119.726 120.400 -0.223 0.000 2.144 156 D HA -0.179 4.461 4.640 0.001 0.000 0.200 156 D C 2.166 178.421 176.300 -0.075 0.000 0.978 156 D CA 0.880 54.812 54.000 -0.114 0.000 0.833 156 D CB 0.067 40.803 40.800 -0.107 0.000 0.961 156 D HN 0.235 nan 8.370 nan 0.000 0.470 157 K N -0.146 120.130 120.400 -0.206 0.000 2.026 157 K HA -0.134 4.186 4.320 0.001 0.000 0.208 157 K C 1.863 178.370 176.600 -0.155 0.000 1.048 157 K CA 0.933 57.139 56.287 -0.135 0.000 0.929 157 K CB -0.109 32.211 32.500 -0.300 0.000 0.713 157 K HN -0.022 nan 8.250 nan 0.000 0.439 158 F N 1.294 121.003 119.950 -0.403 0.000 2.134 158 F HA -0.146 4.381 4.527 0.001 0.000 0.299 158 F C 2.204 177.788 175.800 -0.359 0.000 1.097 158 F CA 0.488 58.063 58.000 -0.708 0.000 1.264 158 F CB -1.233 37.093 39.000 -1.124 0.000 1.001 158 F HN 0.082 nan 8.300 nan 0.000 0.479 159 L N -0.384 120.868 121.223 0.048 0.000 2.042 159 L HA -0.207 4.134 4.340 0.001 0.000 0.210 159 L C 2.279 179.251 176.870 0.169 0.000 1.076 159 L CA 1.757 56.652 54.840 0.092 0.000 0.749 159 L CB -1.169 40.961 42.059 0.119 0.000 0.893 159 L HN 0.315 nan 8.230 nan 0.000 0.432 160 W N -0.393 120.926 121.300 0.030 0.000 2.358 160 W HA -0.240 4.420 4.660 0.001 0.000 0.303 160 W C 2.158 178.833 176.519 0.261 0.000 1.208 160 W CA 1.444 58.847 57.345 0.098 0.000 1.274 160 W CB -0.700 28.791 29.460 0.053 0.000 1.138 160 W HN 0.158 nan 8.180 nan 0.000 0.515 161 F N 0.774 120.559 119.950 -0.275 0.000 2.126 161 F HA -0.194 4.333 4.527 0.001 0.000 0.299 161 F C 2.354 178.050 175.800 -0.173 0.000 1.096 161 F CA 1.404 59.178 58.000 -0.376 0.000 1.255 161 F CB -1.453 37.536 39.000 -0.020 0.000 0.997 161 F HN -0.085 nan 8.300 nan 0.000 0.479 162 I N -0.155 120.503 120.570 0.147 0.000 2.142 162 I HA -0.282 3.888 4.170 0.001 0.000 0.240 162 I C 2.271 178.402 176.117 0.024 0.000 1.078 162 I CA 1.435 62.765 61.300 0.051 0.000 1.343 162 I CB -0.528 37.458 38.000 -0.025 0.000 1.046 162 I HN 0.112 nan 8.210 nan 0.000 0.405 163 E N 0.380 120.612 120.200 0.054 0.000 2.153 163 E HA -0.174 4.177 4.350 0.001 0.000 0.194 163 E C 2.192 178.819 176.600 0.044 0.000 0.988 163 E CA 1.417 57.859 56.400 0.069 0.000 0.811 163 E CB -0.072 29.702 29.700 0.124 0.000 0.746 163 E HN 0.366 nan 8.360 nan 0.000 0.466 164 S N 0.805 116.500 115.700 -0.008 0.000 2.515 164 S HA 0.005 4.475 4.470 0.001 0.000 0.231 164 S C 1.290 175.848 174.600 -0.070 0.000 0.987 164 S CA 0.274 58.448 58.200 -0.044 0.000 0.936 164 S CB 0.009 63.094 63.200 -0.191 0.000 0.766 164 S HN 0.259 nan 8.310 nan 0.000 0.528 165 N N 0.869 119.525 118.700 -0.073 0.000 2.336 165 N HA 0.202 4.942 4.740 0.001 0.000 0.189 165 N C -0.021 175.475 175.510 -0.024 0.000 1.113 165 N CA 0.197 53.206 53.050 -0.068 0.000 0.858 165 N CB 0.335 38.768 38.487 -0.091 0.000 0.970 165 N HN 0.395 nan 8.380 nan 0.000 0.471 166 I N 1.903 122.472 120.570 -0.001 0.000 2.441 166 I HA 0.022 4.192 4.170 0.001 0.000 0.287 166 I C 0.916 177.043 176.117 0.015 0.000 1.049 166 I CA -0.171 61.138 61.300 0.015 0.000 1.381 166 I CB 0.837 38.855 38.000 0.028 0.000 1.409 166 I HN -0.087 nan 8.210 nan 0.000 0.523 167 E N 0.000 120.209 120.200 0.015 0.000 2.725 167 E HA 0.000 4.350 4.350 0.001 0.000 0.291 167 E CA 0.000 56.409 56.400 0.014 0.000 0.976 167 E CB 0.000 29.708 29.700 0.013 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440