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 3ak8_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 0.000 175.518 175.510 0.014 0.000 1.280 13 N CA 0.000 53.058 53.050 0.014 0.000 0.885 13 N CB 0.000 38.493 38.487 0.011 0.000 1.341 14 L N 1.195 122.428 121.223 0.017 0.000 2.343 14 L HA 0.564 4.905 4.340 0.001 0.000 0.275 14 L C 0.193 177.079 176.870 0.027 0.000 1.056 14 L CA -1.117 53.731 54.840 0.013 0.000 0.804 14 L CB 1.310 43.372 42.059 0.005 0.000 1.203 14 L HN 0.014 nan 8.230 nan 0.000 0.440 15 L N 1.792 123.027 121.223 0.019 0.000 2.395 15 L HA 0.207 4.548 4.340 0.001 0.000 0.269 15 L C -0.304 176.591 176.870 0.042 0.000 1.133 15 L CA -0.375 54.489 54.840 0.040 0.000 0.812 15 L CB 0.274 42.347 42.059 0.024 0.000 1.125 15 L HN 0.413 nan 8.230 nan 0.000 0.452 16 Y N 1.891 122.188 120.300 -0.005 0.000 2.526 16 Y HA 0.216 4.766 4.550 0.001 0.000 0.330 16 Y C 0.314 176.210 175.900 -0.007 0.000 1.156 16 Y CA 0.415 58.512 58.100 -0.005 0.000 1.419 16 Y CB 0.850 39.307 38.460 -0.005 0.000 1.250 16 Y HN 0.576 nan 8.280 nan 0.000 0.540 17 T N 5.614 119.554 114.554 -1.024 0.000 2.900 17 T HA 0.355 4.705 4.350 0.001 0.000 0.303 17 T C 0.489 174.577 174.700 -1.021 0.000 1.142 17 T CA -0.848 60.772 62.100 -0.800 0.000 1.007 17 T CB 1.266 69.933 68.868 -0.335 0.000 1.156 17 T HN 0.812 nan 8.240 nan 0.000 0.490 18 R N 1.538 121.716 120.500 -0.536 0.000 2.285 18 R HA 0.059 4.400 4.340 0.001 0.000 0.213 18 R C 0.963 177.162 176.300 -0.168 0.000 1.068 18 R CA 0.110 56.068 56.100 -0.236 0.000 1.004 18 R CB -0.127 30.144 30.300 -0.049 0.000 0.873 18 R HN 0.463 nan 8.270 nan 0.000 0.467 19 N N 2.546 121.135 118.700 -0.185 0.000 2.411 19 N HA -0.104 4.636 4.740 0.001 0.000 0.265 19 N C -0.243 175.200 175.510 -0.112 0.000 1.266 19 N CA 0.465 53.441 53.050 -0.123 0.000 0.889 19 N CB 0.794 39.210 38.487 -0.119 0.000 1.069 19 N HN 0.164 nan 8.380 nan 0.000 0.476 20 D N 2.750 123.108 120.400 -0.071 0.000 2.395 20 D HA 0.013 4.654 4.640 0.001 0.000 0.226 20 D C 0.156 176.431 176.300 -0.041 0.000 1.146 20 D CA -0.349 53.621 54.000 -0.050 0.000 0.830 20 D CB -0.326 40.457 40.800 -0.028 0.000 0.958 20 D HN 0.091 nan 8.370 nan 0.000 0.501 21 V N 1.829 121.713 119.914 -0.050 0.000 2.814 21 V HA 0.005 4.126 4.120 0.001 0.000 0.307 21 V C 1.281 177.355 176.094 -0.034 0.000 1.089 21 V CA 0.059 62.334 62.300 -0.042 0.000 1.212 21 V CB 0.476 32.270 31.823 -0.049 0.000 0.912 21 V HN 0.490 nan 8.190 nan 0.000 0.497 22 S N 2.963 118.648 115.700 -0.024 0.000 2.584 22 S HA 0.065 4.536 4.470 0.001 0.000 0.270 22 S C 1.116 175.707 174.600 -0.015 0.000 1.346 22 S CA 0.291 58.482 58.200 -0.015 0.000 1.018 22 S CB 0.740 63.934 63.200 -0.010 0.000 0.899 22 S HN 0.861 nan 8.310 nan 0.000 0.542 23 E N 1.458 121.654 120.200 -0.007 0.000 2.070 23 E HA -0.233 4.117 4.350 0.001 0.000 0.197 23 E C 2.059 178.657 176.600 -0.005 0.000 1.004 23 E CA 1.821 58.219 56.400 -0.004 0.000 0.805 23 E CB -0.415 29.288 29.700 0.005 0.000 0.744 23 E HN 0.888 nan 8.360 nan 0.000 0.451 24 S N 0.226 115.924 115.700 -0.003 0.000 2.383 24 S HA -0.163 4.307 4.470 0.001 0.000 0.227 24 S C 1.598 176.196 174.600 -0.004 0.000 1.026 24 S CA 1.337 59.536 58.200 -0.001 0.000 0.981 24 S CB -0.247 62.953 63.200 -0.000 0.000 0.818 24 S HN 0.236 nan 8.310 nan 0.000 0.472 25 D N 1.774 122.169 120.400 -0.008 0.000 2.144 25 D HA 0.026 4.666 4.640 0.001 0.000 0.200 25 D C 2.022 178.313 176.300 -0.015 0.000 0.978 25 D CA 1.069 55.062 54.000 -0.011 0.000 0.833 25 D CB -0.251 40.539 40.800 -0.016 0.000 0.961 25 D HN 0.512 nan 8.370 nan 0.000 0.470 26 K N 0.723 121.111 120.400 -0.020 0.000 2.009 26 K HA -0.126 4.194 4.320 0.001 0.000 0.210 26 K C 2.095 178.686 176.600 -0.014 0.000 1.049 26 K CA 1.109 57.381 56.287 -0.025 0.000 0.929 26 K CB 0.015 32.497 32.500 -0.030 0.000 0.714 26 K HN 0.065 nan 8.250 nan 0.000 0.440 27 K N 0.401 120.797 120.400 -0.007 0.000 2.057 27 K HA -0.125 4.195 4.320 0.001 0.000 0.207 27 K C 2.259 178.862 176.600 0.005 0.000 1.049 27 K CA 1.328 57.615 56.287 -0.001 0.000 0.931 27 K CB -0.187 32.315 32.500 0.002 0.000 0.714 27 K HN 0.148 nan 8.250 nan 0.000 0.440 28 A N 0.960 123.783 122.820 0.005 0.000 1.902 28 A HA -0.155 4.165 4.320 0.001 0.000 0.217 28 A C 2.228 179.825 177.584 0.023 0.000 1.181 28 A CA 2.046 54.091 52.037 0.013 0.000 0.623 28 A CB -0.922 18.085 19.000 0.012 0.000 0.818 28 A HN 0.263 nan 8.150 nan 0.000 0.443 29 T N -0.346 114.216 114.554 0.013 0.000 2.737 29 T HA -0.097 4.253 4.350 0.001 0.000 0.265 29 T C 1.890 176.603 174.700 0.021 0.000 1.038 29 T CA 1.460 63.568 62.100 0.013 0.000 1.144 29 T CB -0.470 68.384 68.868 -0.023 0.000 0.866 29 T HN 0.145 nan 8.240 nan 0.000 0.434 30 V N 1.426 121.343 119.914 0.006 0.000 2.324 30 V HA -0.210 3.911 4.120 0.001 0.000 0.250 30 V C 2.595 178.705 176.094 0.027 0.000 1.060 30 V CA 1.954 64.260 62.300 0.009 0.000 1.042 30 V CB -0.632 31.190 31.823 -0.001 0.000 0.650 30 V HN 0.413 nan 8.190 nan 0.000 0.450 31 E N 0.163 120.379 120.200 0.028 0.000 2.058 31 E HA -0.199 4.152 4.350 0.001 0.000 0.194 31 E C 2.071 178.699 176.600 0.046 0.000 0.997 31 E CA 1.493 57.911 56.400 0.030 0.000 0.801 31 E CB -0.332 29.382 29.700 0.023 0.000 0.746 31 E HN 0.559 nan 8.360 nan 0.000 0.450 32 L N -0.226 121.041 121.223 0.074 0.000 2.046 32 L HA -0.174 4.167 4.340 0.001 0.000 0.208 32 L C 2.461 179.434 176.870 0.172 0.000 1.077 32 L CA 0.830 55.738 54.840 0.113 0.000 0.747 32 L CB -0.377 41.806 42.059 0.206 0.000 0.896 32 L HN 0.206 nan 8.230 nan 0.000 0.432 33 L N -0.444 120.900 121.223 0.200 0.000 2.017 33 L HA -0.225 4.116 4.340 0.001 0.000 0.208 33 L C 2.141 179.065 176.870 0.089 0.000 1.073 33 L CA 1.688 56.645 54.840 0.195 0.000 0.745 33 L CB -0.524 41.579 42.059 0.074 0.000 0.894 33 L HN 0.321 nan 8.230 nan 0.000 0.432 34 N N -0.724 118.008 118.700 0.053 0.000 2.244 34 N HA -0.190 4.550 4.740 0.001 0.000 0.183 34 N C 1.925 177.453 175.510 0.030 0.000 1.016 34 N CA 0.615 53.685 53.050 0.033 0.000 0.866 34 N CB -0.015 38.487 38.487 0.025 0.000 0.980 34 N HN 0.171 nan 8.380 nan 0.000 0.430 35 R N 0.792 121.307 120.500 0.026 0.000 2.081 35 R HA -0.114 4.227 4.340 0.001 0.000 0.235 35 R C 1.830 178.140 176.300 0.016 0.000 1.131 35 R CA 1.265 57.372 56.100 0.012 0.000 0.960 35 R CB 0.118 30.413 30.300 -0.008 0.000 0.856 35 R HN 0.234 nan 8.270 nan 0.000 0.436 36 Q N -0.165 119.633 119.800 -0.004 0.000 2.079 36 Q HA -0.090 4.250 4.340 0.001 0.000 0.200 36 Q C 2.245 178.282 176.000 0.060 0.000 0.974 36 Q CA 1.235 57.039 55.803 0.002 0.000 0.840 36 Q CB -0.303 28.339 28.738 -0.160 0.000 0.898 36 Q HN 0.238 nan 8.270 nan 0.000 0.430 37 V N 1.441 121.364 119.914 0.014 0.000 2.332 37 V HA -0.266 3.855 4.120 0.001 0.000 0.248 37 V C 2.357 178.509 176.094 0.097 0.000 1.055 37 V CA 1.534 63.854 62.300 0.033 0.000 1.038 37 V CB -0.586 31.247 31.823 0.016 0.000 0.651 37 V HN 0.259 nan 8.190 nan 0.000 0.450 38 I N 0.474 121.089 120.570 0.075 0.000 2.127 38 I HA -0.347 3.823 4.170 0.001 0.000 0.241 38 I C 2.799 178.965 176.117 0.082 0.000 1.075 38 I CA 2.281 63.621 61.300 0.066 0.000 1.334 38 I CB -0.460 37.566 38.000 0.043 0.000 1.040 38 I HN 0.510 nan 8.210 nan 0.000 0.405 39 Q N -0.004 119.858 119.800 0.104 0.000 2.245 39 Q HA -0.145 4.196 4.340 0.001 0.000 0.201 39 Q C 2.071 178.107 176.000 0.061 0.000 0.955 39 Q CA 1.337 57.178 55.803 0.064 0.000 0.870 39 Q CB -0.450 28.308 28.738 0.033 0.000 0.945 39 Q HN 0.318 nan 8.270 nan 0.000 0.461 40 F N 1.430 121.347 119.950 -0.056 0.000 2.186 40 F HA 0.004 4.532 4.527 0.001 0.000 0.299 40 F C 2.047 177.822 175.800 -0.041 0.000 1.090 40 F CA 0.686 58.653 58.000 -0.055 0.000 1.307 40 F CB -0.127 38.865 39.000 -0.014 0.000 1.019 40 F HN 0.011 nan 8.300 nan 0.000 0.489 41 I N -0.344 120.324 120.570 0.162 0.000 2.179 41 I HA -0.295 3.876 4.170 0.001 0.000 0.242 41 I C 2.221 178.353 176.117 0.025 0.000 1.088 41 I CA 1.688 63.036 61.300 0.081 0.000 1.357 41 I CB -0.427 37.614 38.000 0.068 0.000 1.051 41 I HN 0.037 nan 8.210 nan 0.000 0.409 42 D N 0.904 121.312 120.400 0.014 0.000 2.117 42 D HA -0.195 4.446 4.640 0.001 0.000 0.197 42 D C 2.019 178.280 176.300 -0.064 0.000 0.987 42 D CA 1.120 55.113 54.000 -0.013 0.000 0.829 42 D CB -0.032 40.766 40.800 -0.002 0.000 0.961 42 D HN 0.105 nan 8.370 nan 0.000 0.460 43 L N 0.373 121.521 121.223 -0.125 0.000 2.131 43 L HA -0.121 4.220 4.340 0.001 0.000 0.210 43 L C 2.374 179.136 176.870 -0.180 0.000 1.092 43 L CA 1.907 56.612 54.840 -0.225 0.000 0.759 43 L CB -0.799 40.985 42.059 -0.460 0.000 0.903 43 L HN 0.140 nan 8.230 nan 0.000 0.435 44 S N -1.142 114.490 115.700 -0.114 0.000 2.368 44 S HA -0.197 4.273 4.470 0.001 0.000 0.225 44 S C 2.022 176.552 174.600 -0.117 0.000 1.030 44 S CA 1.473 59.624 58.200 -0.081 0.000 0.999 44 S CB -0.907 62.283 63.200 -0.017 0.000 0.844 44 S HN 0.480 nan 8.310 nan 0.000 0.459 45 L N 0.561 121.728 121.223 -0.093 0.000 2.056 45 L HA 0.041 4.382 4.340 0.001 0.000 0.207 45 L C 2.661 179.422 176.870 -0.181 0.000 1.078 45 L CA 1.228 56.008 54.840 -0.099 0.000 0.749 45 L CB -0.598 41.445 42.059 -0.026 0.000 0.901 45 L HN 0.299 nan 8.230 nan 0.000 0.433 46 I N -0.443 120.015 120.570 -0.187 0.000 2.286 46 I HA -0.270 3.901 4.170 0.001 0.000 0.248 46 I C 2.499 178.382 176.117 -0.391 0.000 1.115 46 I CA 1.361 62.463 61.300 -0.331 0.000 1.392 46 I CB -0.408 37.448 38.000 -0.240 0.000 1.065 46 I HN 0.254 nan 8.210 nan 0.000 0.418 47 T N 0.512 114.925 114.554 -0.235 0.000 2.708 47 T HA -0.162 4.188 4.350 0.001 0.000 0.266 47 T C 2.005 176.477 174.700 -0.379 0.000 1.037 47 T CA 1.116 63.105 62.100 -0.185 0.000 1.146 47 T CB -0.078 68.763 68.868 -0.046 0.000 0.865 47 T HN 0.170 nan 8.240 nan 0.000 0.435 48 K N 0.841 120.926 120.400 -0.525 0.000 2.057 48 K HA -0.054 4.267 4.320 0.001 0.000 0.206 48 K C 2.461 178.392 176.600 -1.115 0.000 1.050 48 K CA 1.101 56.819 56.287 -0.947 0.000 0.935 48 K CB -0.433 31.424 32.500 -1.070 0.000 0.715 48 K HN 0.288 nan 8.250 nan 0.000 0.439 49 Q N 0.978 120.388 119.800 -0.650 0.000 2.045 49 Q HA -0.155 4.185 4.340 0.001 0.000 0.206 49 Q C 1.842 177.745 176.000 -0.163 0.000 0.991 49 Q CA 2.373 58.044 55.803 -0.220 0.000 0.851 49 Q CB -0.406 28.237 28.738 -0.158 0.000 0.911 49 Q HN 0.275 nan 8.270 nan 0.000 0.418 50 A N -0.651 121.969 122.820 -0.334 0.000 1.902 50 A HA -0.221 4.100 4.320 0.001 0.000 0.217 50 A C 2.014 179.390 177.584 -0.348 0.000 1.181 50 A CA 1.876 53.708 52.037 -0.341 0.000 0.623 50 A CB -1.153 17.747 19.000 -0.166 0.000 0.818 50 A HN 0.787 nan 8.150 nan 0.000 0.443 51 H N -2.232 116.611 119.070 -0.378 0.000 2.353 51 H HA -0.184 4.372 4.556 0.001 0.000 0.300 51 H C 1.799 177.163 175.328 0.062 0.000 1.090 51 H CA 2.012 57.888 56.048 -0.287 0.000 1.327 51 H CB -0.245 29.203 29.762 -0.523 0.000 1.383 51 H HN 0.578 nan 8.280 nan 0.000 0.508 52 W N 0.846 122.142 121.300 -0.007 0.000 2.388 52 W HA -0.014 4.646 4.660 0.001 0.000 0.294 52 W C 1.048 177.597 176.519 0.049 0.000 1.212 52 W CA 0.699 58.053 57.345 0.017 0.000 1.271 52 W CB -0.505 29.002 29.460 0.079 0.000 1.126 52 W HN 0.384 nan 8.180 nan 0.000 0.535 53 N N 0.011 118.864 118.700 0.255 0.000 2.238 53 N HA 0.074 4.815 4.740 0.001 0.000 0.222 53 N C 0.284 175.942 175.510 0.247 0.000 1.133 53 N CA 0.130 53.341 53.050 0.269 0.000 0.854 53 N CB 0.155 38.821 38.487 0.297 0.000 1.041 53 N HN 0.184 nan 8.380 nan 0.000 0.510 54 M N 0.413 120.081 119.600 0.113 0.000 2.409 54 M HA 0.516 4.996 4.480 0.001 0.000 0.329 54 M C -0.115 176.357 176.300 0.286 0.000 1.180 54 M CA -0.539 54.895 55.300 0.224 0.000 1.053 54 M CB 1.687 34.357 32.600 0.117 0.000 1.586 54 M HN -0.114 nan 8.290 nan 0.000 0.461 55 R N 0.946 121.589 120.500 0.237 0.000 2.710 55 R HA 0.963 5.303 4.340 0.001 0.000 0.270 55 R C -0.595 175.769 176.300 0.108 0.000 1.021 55 R CA -0.532 55.593 56.100 0.042 0.000 0.889 55 R CB 1.353 31.579 30.300 -0.124 0.000 1.243 55 R HN 1.206 nan 8.270 nan 0.000 0.464 56 G N 0.073 108.907 108.800 0.057 0.000 2.331 56 G HA2 0.313 4.273 3.960 0.001 0.000 0.479 56 G HA3 0.313 4.273 3.960 0.001 0.000 0.479 56 G C -0.996 173.960 174.900 0.094 0.000 1.262 56 G CA -0.491 44.649 45.100 0.067 0.000 1.029 56 G HN 0.946 nan 8.290 nan 0.000 0.487 57 A N -0.178 122.681 122.820 0.065 0.000 2.565 57 A HA 0.478 4.799 4.320 0.001 0.000 0.237 57 A C 1.330 178.954 177.584 0.066 0.000 1.053 57 A CA 1.840 53.909 52.037 0.054 0.000 0.755 57 A CB -0.227 18.792 19.000 0.031 0.000 0.980 57 A HN 2.589 nan 8.150 nan 0.000 0.506 58 N N 0.021 118.754 118.700 0.055 0.000 2.829 58 N HA -0.239 4.502 4.740 0.001 0.000 0.250 58 N C 0.064 175.593 175.510 0.032 0.000 1.090 58 N CA 1.499 54.561 53.050 0.020 0.000 0.781 58 N CB -1.992 36.485 38.487 -0.017 0.000 1.124 58 N HN 0.821 nan 8.380 nan 0.000 0.559 59 F N 0.618 120.548 119.950 -0.033 0.000 2.069 59 F HA -0.076 4.452 4.527 0.001 0.000 0.298 59 F C 2.027 177.807 175.800 -0.034 0.000 1.113 59 F CA 1.982 59.959 58.000 -0.037 0.000 1.214 59 F CB -0.530 38.434 39.000 -0.060 0.000 0.978 59 F HN 0.212 nan 8.300 nan 0.000 0.474 60 I N 0.860 121.274 120.570 -0.259 0.000 2.252 60 I HA -0.069 4.102 4.170 0.001 0.000 0.245 60 I C 2.381 178.318 176.117 -0.300 0.000 1.102 60 I CA 1.690 62.750 61.300 -0.400 0.000 1.385 60 I CB -1.146 36.829 38.000 -0.041 0.000 1.064 60 I HN 0.210 nan 8.210 nan 0.000 0.414 61 A N -0.439 122.263 122.820 -0.198 0.000 1.898 61 A HA -0.106 4.214 4.320 0.001 0.000 0.216 61 A C 2.349 179.787 177.584 -0.244 0.000 1.181 61 A CA 1.908 53.832 52.037 -0.188 0.000 0.620 61 A CB -1.165 17.742 19.000 -0.155 0.000 0.819 61 A HN 0.304 nan 8.150 nan 0.000 0.442 62 V N -0.367 119.397 119.914 -0.250 0.000 2.343 62 V HA -0.290 3.830 4.120 0.001 0.000 0.247 62 V C 2.459 178.377 176.094 -0.292 0.000 1.051 62 V CA 2.505 64.647 62.300 -0.263 0.000 1.036 62 V CB -1.076 30.640 31.823 -0.178 0.000 0.654 62 V HN 0.853 nan 8.190 nan 0.000 0.451 63 H N 0.765 119.544 119.070 -0.486 0.000 2.319 63 H HA -0.197 4.359 4.556 0.001 0.000 0.297 63 H C 2.291 177.508 175.328 -0.185 0.000 1.097 63 H CA 2.432 58.220 56.048 -0.434 0.000 1.285 63 H CB -0.023 29.151 29.762 -0.981 0.000 1.368 63 H HN 0.534 nan 8.280 nan 0.000 0.495 64 E N -0.187 119.878 120.200 -0.225 0.000 2.106 64 E HA -0.186 4.165 4.350 0.001 0.000 0.192 64 E C 2.379 178.781 176.600 -0.330 0.000 0.984 64 E CA 1.011 57.276 56.400 -0.225 0.000 0.806 64 E CB -0.143 29.476 29.700 -0.135 0.000 0.750 64 E HN 0.557 nan 8.360 nan 0.000 0.458 65 M N 0.891 120.251 119.600 -0.400 0.000 2.108 65 M HA -0.195 4.285 4.480 0.001 0.000 0.261 65 M C 2.022 177.755 176.300 -0.946 0.000 1.066 65 M CA 1.499 56.440 55.300 -0.597 0.000 1.107 65 M CB 0.003 32.247 32.600 -0.594 0.000 1.356 65 M HN 0.111 nan 8.290 nan 0.000 0.406 66 L N -0.253 120.493 121.223 -0.795 0.000 2.141 66 L HA -0.216 4.125 4.340 0.001 0.000 0.209 66 L C 1.918 178.430 176.870 -0.596 0.000 1.094 66 L CA 0.944 55.332 54.840 -0.752 0.000 0.763 66 L CB -0.909 40.877 42.059 -0.455 0.000 0.908 66 L HN 0.278 nan 8.230 nan 0.000 0.437 67 D N 0.298 120.340 120.400 -0.597 0.000 2.123 67 D HA -0.144 4.497 4.640 0.001 0.000 0.196 67 D C 2.132 178.245 176.300 -0.311 0.000 0.992 67 D CA 1.463 55.148 54.000 -0.525 0.000 0.833 67 D CB -0.180 40.347 40.800 -0.456 0.000 0.954 67 D HN 0.295 nan 8.370 nan 0.000 0.455 68 G N -0.438 108.194 108.800 -0.280 0.000 2.408 68 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 68 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 68 G C 1.325 176.207 174.900 -0.030 0.000 1.150 68 G CA 0.154 45.181 45.100 -0.121 0.000 0.776 68 G HN 0.161 nan 8.290 nan 0.000 0.542 69 F N 1.279 120.986 119.950 -0.405 0.000 2.171 69 F HA 0.035 4.563 4.527 0.001 0.000 0.300 69 F C 2.608 178.279 175.800 -0.215 0.000 1.090 69 F CA 0.932 58.585 58.000 -0.579 0.000 1.293 69 F CB -0.886 37.758 39.000 -0.593 0.000 1.013 69 F HN 0.128 nan 8.300 nan 0.000 0.486 70 R N 0.788 121.284 120.500 -0.006 0.000 2.073 70 R HA -0.138 4.203 4.340 0.001 0.000 0.234 70 R C 1.977 178.283 176.300 0.009 0.000 1.134 70 R CA 2.373 58.451 56.100 -0.037 0.000 0.952 70 R CB -1.362 28.832 30.300 -0.177 0.000 0.850 70 R HN 0.191 nan 8.270 nan 0.000 0.433 71 T N 0.485 115.034 114.554 -0.008 0.000 2.720 71 T HA -0.138 4.213 4.350 0.001 0.000 0.268 71 T C 1.815 176.558 174.700 0.072 0.000 1.037 71 T CA 1.722 63.834 62.100 0.019 0.000 1.144 71 T CB -0.593 68.276 68.868 0.002 0.000 0.864 71 T HN 0.455 nan 8.240 nan 0.000 0.444 72 A N 1.045 123.954 122.820 0.148 0.000 1.930 72 A HA 0.081 4.402 4.320 0.001 0.000 0.217 72 A C 2.320 180.087 177.584 0.304 0.000 1.175 72 A CA 1.001 53.176 52.037 0.231 0.000 0.627 72 A CB -0.775 18.537 19.000 0.519 0.000 0.815 72 A HN 0.468 nan 8.150 nan 0.000 0.443 73 L N -0.004 121.422 121.223 0.340 0.000 2.046 73 L HA -0.176 4.165 4.340 0.001 0.000 0.208 73 L C 2.995 180.051 176.870 0.311 0.000 1.077 73 L CA 1.895 56.966 54.840 0.385 0.000 0.747 73 L CB -0.839 41.337 42.059 0.195 0.000 0.896 73 L HN 0.669 nan 8.230 nan 0.000 0.432 74 T N -4.411 110.241 114.554 0.163 0.000 2.942 74 T HA -0.174 4.177 4.350 0.001 0.000 0.265 74 T C 1.446 176.183 174.700 0.062 0.000 1.062 74 T CA 1.138 63.301 62.100 0.104 0.000 1.139 74 T CB -0.269 68.633 68.868 0.056 0.000 0.883 74 T HN 0.268 nan 8.240 nan 0.000 0.468 75 D N 0.996 121.408 120.400 0.019 0.000 2.097 75 D HA -0.196 4.444 4.640 0.001 0.000 0.195 75 D C 2.163 178.406 176.300 -0.096 0.000 0.989 75 D CA 1.202 55.157 54.000 -0.076 0.000 0.827 75 D CB -0.206 40.498 40.800 -0.160 0.000 0.966 75 D HN 0.484 nan 8.370 nan 0.000 0.456 76 H N -0.360 118.749 119.070 0.064 0.000 2.357 76 H HA -0.047 4.509 4.556 0.001 0.000 0.301 76 H C 2.350 177.603 175.328 -0.124 0.000 1.082 76 H CA 1.525 57.561 56.048 -0.019 0.000 1.342 76 H CB -0.518 29.260 29.762 0.026 0.000 1.389 76 H HN 0.320 nan 8.280 nan 0.000 0.511 77 L N 0.229 121.476 121.223 0.040 0.000 2.141 77 L HA -0.033 4.308 4.340 0.001 0.000 0.209 77 L C 1.617 178.474 176.870 -0.022 0.000 1.094 77 L CA 1.691 56.501 54.840 -0.051 0.000 0.763 77 L CB -0.423 41.675 42.059 0.065 0.000 0.908 77 L HN -0.164 nan 8.230 nan 0.000 0.437 78 D N 0.378 120.778 120.400 0.000 0.000 2.117 78 D HA -0.149 4.491 4.640 0.001 0.000 0.197 78 D C 2.170 178.453 176.300 -0.028 0.000 0.987 78 D CA 1.963 55.956 54.000 -0.011 0.000 0.829 78 D CB -0.340 40.454 40.800 -0.009 0.000 0.961 78 D HN 0.436 nan 8.370 nan 0.000 0.460 79 T N 0.665 115.199 114.554 -0.034 0.000 2.746 79 T HA -0.120 4.230 4.350 0.001 0.000 0.267 79 T C 2.116 176.779 174.700 -0.062 0.000 1.039 79 T CA 0.999 63.073 62.100 -0.044 0.000 1.142 79 T CB -0.129 68.720 68.868 -0.031 0.000 0.866 79 T HN 0.166 nan 8.240 nan 0.000 0.444 80 M N 0.831 120.388 119.600 -0.071 0.000 2.132 80 M HA -0.012 4.469 4.480 0.001 0.000 0.263 80 M C 2.874 179.142 176.300 -0.053 0.000 1.065 80 M CA 1.503 56.756 55.300 -0.078 0.000 1.122 80 M CB -0.505 32.048 32.600 -0.078 0.000 1.365 80 M HN 0.297 nan 8.290 nan 0.000 0.411 81 A N 0.494 123.291 122.820 -0.039 0.000 1.877 81 A HA -0.182 4.139 4.320 0.001 0.000 0.216 81 A C 1.926 179.493 177.584 -0.029 0.000 1.186 81 A CA 1.790 53.813 52.037 -0.023 0.000 0.620 81 A CB -0.727 18.266 19.000 -0.012 0.000 0.822 81 A HN 0.526 nan 8.150 nan 0.000 0.443 82 E N -1.060 119.119 120.200 -0.035 0.000 2.110 82 E HA -0.223 4.128 4.350 0.001 0.000 0.193 82 E C 2.274 178.844 176.600 -0.050 0.000 0.988 82 E CA 1.257 57.634 56.400 -0.038 0.000 0.804 82 E CB -0.104 29.574 29.700 -0.037 0.000 0.745 82 E HN 0.476 nan 8.360 nan 0.000 0.458 83 R N 1.097 121.558 120.500 -0.066 0.000 2.075 83 R HA -0.066 4.275 4.340 0.001 0.000 0.232 83 R C 1.992 178.250 176.300 -0.070 0.000 1.126 83 R CA 1.541 57.591 56.100 -0.083 0.000 0.963 83 R CB -0.600 29.625 30.300 -0.125 0.000 0.858 83 R HN 0.137 nan 8.270 nan 0.000 0.435 84 A N -0.231 122.556 122.820 -0.054 0.000 1.908 84 A HA -0.111 4.209 4.320 0.001 0.000 0.218 84 A C 2.285 179.848 177.584 -0.035 0.000 1.181 84 A CA 1.851 53.866 52.037 -0.037 0.000 0.627 84 A CB -0.716 18.272 19.000 -0.019 0.000 0.818 84 A HN 0.189 nan 8.150 nan 0.000 0.445 85 V N -0.270 119.624 119.914 -0.033 0.000 2.358 85 V HA -0.304 3.817 4.120 0.001 0.000 0.246 85 V C 2.569 178.638 176.094 -0.042 0.000 1.047 85 V CA 2.158 64.440 62.300 -0.031 0.000 1.035 85 V CB -0.963 30.846 31.823 -0.023 0.000 0.658 85 V HN 0.637 nan 8.190 nan 0.000 0.452 86 Q N -0.302 119.468 119.800 -0.050 0.000 2.181 86 Q HA -0.143 4.198 4.340 0.001 0.000 0.205 86 Q C 1.980 177.937 176.000 -0.071 0.000 0.980 86 Q CA 1.394 57.160 55.803 -0.060 0.000 0.862 86 Q CB -0.204 28.496 28.738 -0.064 0.000 0.905 86 Q HN 0.556 nan 8.270 nan 0.000 0.429 87 L N -1.163 120.021 121.223 -0.065 0.000 2.599 87 L HA 0.135 4.475 4.340 0.001 0.000 0.230 87 L C 1.094 177.927 176.870 -0.063 0.000 1.141 87 L CA 0.421 55.221 54.840 -0.067 0.000 0.877 87 L CB 0.028 42.052 42.059 -0.059 0.000 1.009 87 L HN 0.440 nan 8.230 nan 0.000 0.447 88 G N -0.413 108.353 108.800 -0.057 0.000 2.176 88 G HA2 -0.207 3.754 3.960 0.001 0.000 0.232 88 G HA3 -0.207 3.754 3.960 0.001 0.000 0.232 88 G C 0.528 175.414 174.900 -0.023 0.000 0.986 88 G CA -0.226 44.848 45.100 -0.044 0.000 0.643 88 G HN 0.500 nan 8.290 nan 0.000 0.522 89 G N -1.097 107.691 108.800 -0.021 0.000 2.588 89 G HA2 0.608 4.568 3.960 0.001 0.000 0.281 89 G HA3 0.608 4.568 3.960 0.001 0.000 0.281 89 G C -0.153 174.743 174.900 -0.007 0.000 1.236 89 G CA 0.058 45.151 45.100 -0.011 0.000 0.969 89 G HN 0.920 nan 8.290 nan 0.000 0.504 90 V N 0.809 120.722 119.914 -0.001 0.000 2.370 90 V HA 0.550 4.670 4.120 0.001 0.000 0.283 90 V C 0.755 176.851 176.094 0.003 0.000 1.023 90 V CA -0.747 61.554 62.300 0.002 0.000 0.857 90 V CB 0.859 32.686 31.823 0.006 0.000 0.985 90 V HN 0.996 nan 8.190 nan 0.000 0.443 91 A N 6.691 129.512 122.820 0.001 0.000 2.450 91 A HA 0.678 4.998 4.320 0.001 0.000 0.255 91 A C -0.426 177.164 177.584 0.010 0.000 1.096 91 A CA -0.131 51.908 52.037 0.004 0.000 0.778 91 A CB 0.023 19.023 19.000 0.000 0.000 1.031 91 A HN 0.815 nan 8.150 nan 0.000 0.494 92 L N 2.748 123.979 121.223 0.014 0.000 2.298 92 L HA 0.633 4.973 4.340 0.001 0.000 0.284 92 L C 0.904 177.787 176.870 0.022 0.000 1.013 92 L CA -0.078 54.772 54.840 0.017 0.000 0.824 92 L CB 1.991 44.061 42.059 0.018 0.000 1.221 92 L HN 0.873 nan 8.230 nan 0.000 0.418 93 G N 0.552 109.365 108.800 0.023 0.000 4.956 93 G HA2 0.098 4.058 3.960 0.001 0.000 0.263 93 G HA3 0.098 4.058 3.960 0.001 0.000 0.263 93 G C 0.172 175.088 174.900 0.028 0.000 0.958 93 G CA 0.021 45.138 45.100 0.028 0.000 0.749 93 G HN 0.511 nan 8.290 nan 0.000 0.356 94 T N -2.679 111.890 114.554 0.026 0.000 2.882 94 T HA 0.376 4.727 4.350 0.001 0.000 0.287 94 T C 1.617 176.334 174.700 0.028 0.000 1.014 94 T CA 0.526 62.641 62.100 0.026 0.000 1.049 94 T CB 1.576 70.457 68.868 0.023 0.000 1.001 94 T HN -0.132 nan 8.240 nan 0.000 0.525 95 T N 1.556 116.128 114.554 0.030 0.000 2.699 95 T HA -0.170 4.181 4.350 0.001 0.000 0.268 95 T C 2.016 176.733 174.700 0.029 0.000 1.036 95 T CA 1.839 63.958 62.100 0.032 0.000 1.147 95 T CB -0.380 68.508 68.868 0.034 0.000 0.862 95 T HN 0.654 nan 8.240 nan 0.000 0.446 96 Q N 0.343 120.158 119.800 0.026 0.000 2.119 96 Q HA 0.009 4.349 4.340 0.001 0.000 0.201 96 Q C 2.511 178.524 176.000 0.023 0.000 0.972 96 Q CA 0.844 56.661 55.803 0.024 0.000 0.847 96 Q CB -0.617 28.134 28.738 0.021 0.000 0.903 96 Q HN 0.363 nan 8.270 nan 0.000 0.433 97 V N 0.384 120.312 119.914 0.023 0.000 2.307 97 V HA -0.207 3.913 4.120 0.001 0.000 0.245 97 V C 1.927 178.035 176.094 0.025 0.000 1.045 97 V CA 1.198 63.511 62.300 0.022 0.000 1.024 97 V CB -0.481 31.355 31.823 0.022 0.000 0.651 97 V HN 0.335 nan 8.190 nan 0.000 0.449 98 I N 0.985 121.571 120.570 0.028 0.000 2.179 98 I HA -0.215 3.956 4.170 0.001 0.000 0.242 98 I C 2.358 178.492 176.117 0.028 0.000 1.088 98 I CA 1.973 63.291 61.300 0.030 0.000 1.357 98 I CB -1.807 36.212 38.000 0.033 0.000 1.051 98 I HN 0.430 nan 8.210 nan 0.000 0.409 99 N N 0.681 119.399 118.700 0.029 0.000 2.104 99 N HA -0.206 4.535 4.740 0.001 0.000 0.190 99 N C 2.056 177.581 175.510 0.025 0.000 1.024 99 N CA 1.827 54.895 53.050 0.029 0.000 0.853 99 N CB -0.062 38.443 38.487 0.030 0.000 1.008 99 N HN 0.233 nan 8.380 nan 0.000 0.424 100 S N -0.906 114.808 115.700 0.023 0.000 2.387 100 S HA 0.031 4.501 4.470 0.001 0.000 0.226 100 S C 1.344 175.955 174.600 0.018 0.000 1.026 100 S CA 0.817 59.028 58.200 0.019 0.000 0.972 100 S CB -0.075 63.136 63.200 0.018 0.000 0.814 100 S HN 0.237 nan 8.310 nan 0.000 0.477 101 K N 0.959 121.371 120.400 0.019 0.000 2.355 101 K HA 0.198 4.519 4.320 0.001 0.000 0.198 101 K C 0.657 177.267 176.600 0.017 0.000 1.039 101 K CA 0.057 56.354 56.287 0.017 0.000 1.075 101 K CB -0.236 32.275 32.500 0.017 0.000 0.870 101 K HN 0.333 nan 8.250 nan 0.000 0.540 102 T N 3.694 118.260 114.554 0.020 0.000 2.928 102 T HA 0.086 4.437 4.350 0.001 0.000 0.305 102 T C -1.614 173.094 174.700 0.014 0.000 1.035 102 T CA -1.072 61.039 62.100 0.018 0.000 1.145 102 T CB 0.837 69.718 68.868 0.021 0.000 0.963 102 T HN 0.002 nan 8.240 nan 0.000 0.545 103 P HA 0.202 nan 4.420 nan 0.000 0.255 103 P C -0.037 177.268 177.300 0.007 0.000 1.248 103 P CA 0.152 63.255 63.100 0.005 0.000 0.807 103 P CB 0.156 31.853 31.700 -0.004 0.000 1.150 104 L N 0.521 121.750 121.223 0.011 0.000 2.305 104 L HA 0.278 4.618 4.340 0.001 0.000 0.281 104 L C 0.759 177.653 176.870 0.039 0.000 1.085 104 L CA -0.822 54.032 54.840 0.023 0.000 0.813 104 L CB 0.684 42.755 42.059 0.020 0.000 1.157 104 L HN -0.227 nan 8.230 nan 0.000 0.436 105 K N 1.731 122.157 120.400 0.043 0.000 2.448 105 K HA 0.048 4.369 4.320 0.001 0.000 0.278 105 K C 0.378 177.019 176.600 0.068 0.000 1.009 105 K CA -0.074 56.238 56.287 0.041 0.000 0.995 105 K CB 0.722 33.237 32.500 0.025 0.000 0.917 105 K HN 0.541 nan 8.250 nan 0.000 0.481 106 S N 2.894 118.629 115.700 0.059 0.000 2.593 106 S HA -0.149 4.322 4.470 0.001 0.000 0.300 106 S C -0.618 174.043 174.600 0.102 0.000 1.267 106 S CA -0.179 58.071 58.200 0.083 0.000 1.065 106 S CB 0.020 63.254 63.200 0.057 0.000 0.807 106 S HN 0.378 nan 8.310 nan 0.000 0.499 107 Y N 7.060 127.380 120.300 0.033 0.000 2.377 107 Y HA 0.378 4.928 4.550 0.001 0.000 0.330 107 Y C -1.760 174.159 175.900 0.032 0.000 1.108 107 Y CA -2.020 56.104 58.100 0.039 0.000 1.308 107 Y CB 0.548 39.045 38.460 0.060 0.000 1.216 107 Y HN 0.541 nan 8.280 nan 0.000 0.518 108 P HA 0.033 nan 4.420 nan 0.000 0.268 108 P C -0.026 177.251 177.300 -0.039 0.000 1.204 108 P CA 0.347 63.314 63.100 -0.222 0.000 0.768 108 P CB 0.914 32.408 31.700 -0.343 0.000 0.842 109 L N 1.668 122.905 121.223 0.023 0.000 2.607 109 L HA 0.071 4.411 4.340 0.001 0.000 0.228 109 L C 1.033 177.912 176.870 0.015 0.000 1.123 109 L CA 0.510 55.401 54.840 0.085 0.000 0.890 109 L CB -0.260 41.856 42.059 0.094 0.000 1.103 109 L HN 0.387 nan 8.230 nan 0.000 0.468 110 D N 0.363 120.726 120.400 -0.060 0.000 2.479 110 D HA 0.110 4.750 4.640 0.001 0.000 0.218 110 D C 0.452 176.634 176.300 -0.197 0.000 1.177 110 D CA -0.235 53.717 54.000 -0.079 0.000 0.830 110 D CB -0.125 40.665 40.800 -0.017 0.000 1.014 110 D HN 0.330 nan 8.370 nan 0.000 0.503 111 I N -2.826 117.552 120.570 -0.320 0.000 2.676 111 I HA 0.560 4.730 4.170 0.001 0.000 0.309 111 I C 0.062 175.843 176.117 -0.560 0.000 0.990 111 I CA -0.773 60.291 61.300 -0.392 0.000 1.168 111 I CB 1.605 39.335 38.000 -0.450 0.000 1.343 111 I HN -0.272 nan 8.210 nan 0.000 0.482 112 H N 1.132 120.219 119.070 0.028 0.000 2.998 112 H HA 0.282 4.838 4.556 0.001 0.000 0.223 112 H C -0.086 175.383 175.328 0.234 0.000 0.906 112 H CA -0.380 55.793 56.048 0.208 0.000 1.014 112 H CB 0.330 30.162 29.762 0.116 0.000 1.389 112 H HN 0.608 nan 8.280 nan 0.000 0.467 113 N N 1.221 120.051 118.700 0.217 0.000 2.492 113 N HA -0.013 4.728 4.740 0.001 0.000 0.260 113 N C 0.901 176.551 175.510 0.233 0.000 1.215 113 N CA -0.162 52.997 53.050 0.181 0.000 0.923 113 N CB 2.031 40.575 38.487 0.095 0.000 1.092 113 N HN -0.054 nan 8.380 nan 0.000 0.448 114 V N 1.877 121.923 119.914 0.219 0.000 2.278 114 V HA -0.304 3.816 4.120 0.001 0.000 0.251 114 V C 2.229 178.415 176.094 0.153 0.000 1.062 114 V CA 1.673 64.096 62.300 0.204 0.000 1.038 114 V CB -0.428 31.482 31.823 0.145 0.000 0.646 114 V HN 0.714 nan 8.190 nan 0.000 0.447 115 Q N -0.640 119.219 119.800 0.098 0.000 2.124 115 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 115 Q C 2.061 178.093 176.000 0.053 0.000 0.977 115 Q CA 1.572 57.413 55.803 0.063 0.000 0.850 115 Q CB -0.543 28.219 28.738 0.040 0.000 0.901 115 Q HN 0.670 nan 8.270 nan 0.000 0.429 116 D N -0.226 120.192 120.400 0.030 0.000 2.117 116 D HA -0.125 4.515 4.640 0.001 0.000 0.198 116 D C 1.868 178.143 176.300 -0.043 0.000 0.982 116 D CA 1.068 55.041 54.000 -0.045 0.000 0.828 116 D CB -0.220 40.507 40.800 -0.122 0.000 0.967 116 D HN 0.439 nan 8.370 nan 0.000 0.464 117 H N 0.282 119.396 119.070 0.073 0.000 2.353 117 H HA 0.019 4.576 4.556 0.001 0.000 0.300 117 H C 2.301 177.704 175.328 0.125 0.000 1.090 117 H CA 0.729 56.864 56.048 0.144 0.000 1.327 117 H CB -0.082 29.780 29.762 0.167 0.000 1.383 117 H HN 0.032 nan 8.280 nan 0.000 0.508 118 L N 0.392 121.728 121.223 0.188 0.000 2.083 118 L HA -0.205 4.136 4.340 0.001 0.000 0.209 118 L C 2.162 179.087 176.870 0.091 0.000 1.083 118 L CA 1.405 56.308 54.840 0.104 0.000 0.752 118 L CB -0.241 41.851 42.059 0.055 0.000 0.899 118 L HN 0.256 nan 8.230 nan 0.000 0.433 119 K N -0.568 119.875 120.400 0.072 0.000 2.103 119 K HA -0.120 4.200 4.320 0.001 0.000 0.204 119 K C 2.062 178.701 176.600 0.065 0.000 1.052 119 K CA 0.834 57.152 56.287 0.052 0.000 0.945 119 K CB -0.003 32.510 32.500 0.022 0.000 0.722 119 K HN 0.223 nan 8.250 nan 0.000 0.443 120 E N 1.069 121.308 120.200 0.066 0.000 2.106 120 E HA -0.130 4.221 4.350 0.001 0.000 0.192 120 E C 2.124 178.871 176.600 0.245 0.000 0.984 120 E CA 0.905 57.348 56.400 0.072 0.000 0.806 120 E CB -0.108 29.519 29.700 -0.121 0.000 0.750 120 E HN 0.298 nan 8.360 nan 0.000 0.458 121 L N 0.492 121.899 121.223 0.305 0.000 2.056 121 L HA -0.115 4.226 4.340 0.001 0.000 0.207 121 L C 2.576 179.593 176.870 0.246 0.000 1.078 121 L CA 1.030 56.059 54.840 0.315 0.000 0.749 121 L CB -0.527 41.639 42.059 0.180 0.000 0.901 121 L HN 0.050 nan 8.230 nan 0.000 0.433 122 A N -0.011 122.893 122.820 0.141 0.000 1.908 122 A HA -0.247 4.074 4.320 0.001 0.000 0.218 122 A C 1.908 179.579 177.584 0.146 0.000 1.181 122 A CA 2.084 54.193 52.037 0.120 0.000 0.627 122 A CB -0.531 18.518 19.000 0.081 0.000 0.818 122 A HN 0.358 nan 8.150 nan 0.000 0.445 123 D N -0.575 119.901 120.400 0.126 0.000 2.117 123 D HA -0.111 4.529 4.640 0.001 0.000 0.197 123 D C 2.224 178.591 176.300 0.112 0.000 0.987 123 D CA 1.260 55.319 54.000 0.098 0.000 0.829 123 D CB -0.288 40.552 40.800 0.067 0.000 0.961 123 D HN 0.486 nan 8.370 nan 0.000 0.460 124 R N -0.796 119.801 120.500 0.162 0.000 2.093 124 R HA -0.028 4.312 4.340 0.001 0.000 0.224 124 R C 2.250 178.597 176.300 0.079 0.000 1.101 124 R CA 0.473 56.646 56.100 0.121 0.000 0.979 124 R CB -0.258 30.133 30.300 0.150 0.000 0.877 124 R HN 0.225 nan 8.270 nan 0.000 0.441 125 Y N 0.775 121.078 120.300 0.005 0.000 2.224 125 Y HA -0.162 4.389 4.550 0.001 0.000 0.289 125 Y C 2.452 178.328 175.900 -0.040 0.000 1.146 125 Y CA 1.298 59.378 58.100 -0.033 0.000 1.182 125 Y CB -0.341 38.123 38.460 0.006 0.000 0.983 125 Y HN 0.114 nan 8.280 nan 0.000 0.524 126 A N -0.825 122.077 122.820 0.136 0.000 1.930 126 A HA -0.109 4.212 4.320 0.001 0.000 0.217 126 A C 2.398 179.989 177.584 0.012 0.000 1.175 126 A CA 1.628 53.704 52.037 0.065 0.000 0.627 126 A CB -1.102 17.938 19.000 0.067 0.000 0.815 126 A HN 0.230 nan 8.150 nan 0.000 0.443 127 V N -0.329 119.587 119.914 0.003 0.000 2.295 127 V HA -0.239 3.881 4.120 0.001 0.000 0.246 127 V C 2.581 178.638 176.094 -0.062 0.000 1.049 127 V CA 2.116 64.402 62.300 -0.024 0.000 1.024 127 V CB -0.739 31.073 31.823 -0.018 0.000 0.648 127 V HN 0.380 nan 8.190 nan 0.000 0.447 128 V N 0.126 119.970 119.914 -0.117 0.000 2.307 128 V HA -0.208 3.913 4.120 0.001 0.000 0.245 128 V C 2.687 178.693 176.094 -0.146 0.000 1.045 128 V CA 1.922 64.110 62.300 -0.186 0.000 1.024 128 V CB -1.124 30.455 31.823 -0.406 0.000 0.651 128 V HN 0.548 nan 8.190 nan 0.000 0.449 129 A N 0.563 123.308 122.820 -0.125 0.000 1.877 129 A HA -0.229 4.091 4.320 0.001 0.000 0.216 129 A C 2.052 179.599 177.584 -0.063 0.000 1.186 129 A CA 2.125 54.110 52.037 -0.088 0.000 0.620 129 A CB -0.671 18.304 19.000 -0.042 0.000 0.822 129 A HN 0.588 nan 8.150 nan 0.000 0.443 130 N N -0.193 118.478 118.700 -0.047 0.000 2.270 130 N HA -0.114 4.626 4.740 0.001 0.000 0.181 130 N C 1.393 176.871 175.510 -0.053 0.000 1.016 130 N CA 1.585 54.611 53.050 -0.041 0.000 0.870 130 N CB -0.404 38.068 38.487 -0.025 0.000 0.979 130 N HN 0.684 nan 8.380 nan 0.000 0.431 131 D N 0.130 120.493 120.400 -0.062 0.000 2.120 131 D HA -0.046 4.595 4.640 0.001 0.000 0.202 131 D C 1.851 178.079 176.300 -0.119 0.000 0.972 131 D CA 0.356 54.309 54.000 -0.078 0.000 0.837 131 D CB 0.054 40.812 40.800 -0.069 0.000 0.989 131 D HN -0.087 nan 8.370 nan 0.000 0.469 132 V N 0.310 120.157 119.914 -0.113 0.000 2.515 132 V HA -0.136 3.985 4.120 0.001 0.000 0.250 132 V C 2.375 178.376 176.094 -0.155 0.000 1.058 132 V CA 1.614 63.805 62.300 -0.183 0.000 1.064 132 V CB -0.436 31.367 31.823 -0.033 0.000 0.675 132 V HN 0.179 nan 8.190 nan 0.000 0.461 133 R N -0.285 120.161 120.500 -0.091 0.000 2.096 133 R HA -0.156 4.184 4.340 0.001 0.000 0.235 133 R C 2.320 178.584 176.300 -0.060 0.000 1.127 133 R CA 1.766 57.828 56.100 -0.063 0.000 0.968 133 R CB -0.106 30.162 30.300 -0.052 0.000 0.861 133 R HN 0.503 nan 8.270 nan 0.000 0.440 134 K N -0.596 119.759 120.400 -0.074 0.000 2.228 134 K HA 0.016 4.336 4.320 0.001 0.000 0.202 134 K C 1.917 178.474 176.600 -0.073 0.000 1.051 134 K CA 0.934 57.185 56.287 -0.060 0.000 0.960 134 K CB 0.071 32.538 32.500 -0.055 0.000 0.743 134 K HN 0.134 nan 8.250 nan 0.000 0.458 135 A N 1.539 124.265 122.820 -0.156 0.000 2.015 135 A HA -0.115 4.205 4.320 0.001 0.000 0.219 135 A C 2.032 179.623 177.584 0.012 0.000 1.163 135 A CA 1.027 52.930 52.037 -0.223 0.000 0.646 135 A CB -0.595 17.982 19.000 -0.704 0.000 0.806 135 A HN 0.162 nan 8.150 nan 0.000 0.448 136 I N -0.204 120.404 120.570 0.063 0.000 2.118 136 I HA -0.273 3.898 4.170 0.001 0.000 0.241 136 I C 2.645 178.834 176.117 0.120 0.000 1.070 136 I CA 1.482 62.893 61.300 0.185 0.000 1.327 136 I CB -0.622 37.434 38.000 0.092 0.000 1.034 136 I HN 0.388 nan 8.210 nan 0.000 0.405 137 G N -0.169 108.664 108.800 0.055 0.000 2.484 137 G HA2 -0.141 3.819 3.960 0.001 0.000 0.218 137 G HA3 -0.141 3.819 3.960 0.001 0.000 0.218 137 G C 1.510 176.433 174.900 0.039 0.000 1.130 137 G CA 0.227 45.347 45.100 0.035 0.000 0.784 137 G HN 0.269 nan 8.290 nan 0.000 0.543 138 E N 0.822 121.051 120.200 0.048 0.000 2.208 138 E HA 0.061 4.412 4.350 0.001 0.000 0.193 138 E C 1.560 178.206 176.600 0.077 0.000 0.988 138 E CA 0.417 56.846 56.400 0.049 0.000 0.828 138 E CB -0.151 29.568 29.700 0.031 0.000 0.763 138 E HN 0.318 nan 8.360 nan 0.000 0.478 139 A N 1.679 124.574 122.820 0.125 0.000 2.350 139 A HA 0.119 4.439 4.320 0.001 0.000 0.293 139 A C 0.979 178.584 177.584 0.034 0.000 1.231 139 A CA -0.187 51.913 52.037 0.105 0.000 0.883 139 A CB 0.193 19.271 19.000 0.130 0.000 1.133 139 A HN -0.027 nan 8.150 nan 0.000 0.533 140 K N 1.564 121.974 120.400 0.016 0.000 2.148 140 K HA -0.111 4.210 4.320 0.001 0.000 0.204 140 K C 0.214 176.802 176.600 -0.020 0.000 1.050 140 K CA 1.187 57.473 56.287 -0.002 0.000 0.942 140 K CB -0.018 32.480 32.500 -0.003 0.000 0.724 140 K HN 0.832 nan 8.250 nan 0.000 0.446 141 D N 0.979 121.357 120.400 -0.036 0.000 2.358 141 D HA -0.016 4.625 4.640 0.001 0.000 0.258 141 D C 0.314 176.568 176.300 -0.078 0.000 1.223 141 D CA 0.134 54.098 54.000 -0.060 0.000 0.886 141 D CB 1.029 41.781 40.800 -0.080 0.000 1.120 141 D HN 0.001 nan 8.370 nan 0.000 0.482 142 E N 2.001 122.162 120.200 -0.065 0.000 2.106 142 E HA -0.138 4.212 4.350 0.001 0.000 0.192 142 E C 1.083 177.629 176.600 -0.090 0.000 0.984 142 E CA 1.005 57.366 56.400 -0.064 0.000 0.806 142 E CB 0.163 29.835 29.700 -0.047 0.000 0.750 142 E HN 0.533 nan 8.360 nan 0.000 0.458 143 D N -0.316 120.022 120.400 -0.102 0.000 2.117 143 D HA -0.109 4.531 4.640 0.001 0.000 0.197 143 D C 1.863 178.046 176.300 -0.196 0.000 0.987 143 D CA 1.431 55.358 54.000 -0.122 0.000 0.829 143 D CB -0.460 40.274 40.800 -0.109 0.000 0.961 143 D HN 0.134 nan 8.370 nan 0.000 0.460 144 T N 0.674 115.075 114.554 -0.256 0.000 2.777 144 T HA -0.074 4.276 4.350 0.001 0.000 0.266 144 T C 2.015 176.371 174.700 -0.573 0.000 1.040 144 T CA 1.365 63.174 62.100 -0.486 0.000 1.141 144 T CB -0.259 68.331 68.868 -0.464 0.000 0.868 144 T HN 0.183 nan 8.240 nan 0.000 0.444 145 A N 1.454 124.109 122.820 -0.275 0.000 1.972 145 A HA -0.155 4.165 4.320 0.001 0.000 0.219 145 A C 2.066 179.600 177.584 -0.083 0.000 1.169 145 A CA 2.057 54.031 52.037 -0.106 0.000 0.635 145 A CB -0.750 18.234 19.000 -0.028 0.000 0.810 145 A HN 0.524 nan 8.150 nan 0.000 0.446 146 D N -0.317 120.015 120.400 -0.114 0.000 2.117 146 D HA -0.091 4.550 4.640 0.001 0.000 0.198 146 D C 1.727 177.978 176.300 -0.082 0.000 0.982 146 D CA 1.235 55.190 54.000 -0.076 0.000 0.828 146 D CB -0.193 40.564 40.800 -0.071 0.000 0.967 146 D HN 0.467 nan 8.370 nan 0.000 0.464 147 I N -0.169 120.302 120.570 -0.166 0.000 2.163 147 I HA -0.264 3.906 4.170 0.001 0.000 0.243 147 I C 1.724 177.814 176.117 -0.044 0.000 1.085 147 I CA 0.682 61.895 61.300 -0.144 0.000 1.347 147 I CB -0.288 37.550 38.000 -0.270 0.000 1.044 147 I HN 0.058 nan 8.210 nan 0.000 0.408 148 F N 0.812 120.706 119.950 -0.093 0.000 2.216 148 F HA -0.162 4.365 4.527 0.001 0.000 0.300 148 F C 2.728 178.466 175.800 -0.102 0.000 1.085 148 F CA 1.217 59.151 58.000 -0.110 0.000 1.326 148 F CB -1.800 37.151 39.000 -0.083 0.000 1.027 148 F HN 0.039 nan 8.300 nan 0.000 0.497 149 T N -0.026 114.586 114.554 0.096 0.000 2.777 149 T HA -0.107 4.243 4.350 0.001 0.000 0.266 149 T C 2.343 177.029 174.700 -0.024 0.000 1.040 149 T CA 1.328 63.442 62.100 0.023 0.000 1.141 149 T CB -0.595 68.277 68.868 0.006 0.000 0.868 149 T HN 0.251 nan 8.240 nan 0.000 0.444 150 A N 1.431 124.241 122.820 -0.016 0.000 1.902 150 A HA 0.168 4.488 4.320 0.001 0.000 0.217 150 A C 2.618 180.096 177.584 -0.177 0.000 1.181 150 A CA 1.807 53.837 52.037 -0.012 0.000 0.623 150 A CB -1.049 18.003 19.000 0.087 0.000 0.818 150 A HN 0.500 nan 8.150 nan 0.000 0.443 151 A N -0.844 121.781 122.820 -0.325 0.000 1.898 151 A HA -0.079 4.242 4.320 0.001 0.000 0.216 151 A C 2.484 179.885 177.584 -0.305 0.000 1.181 151 A CA 2.092 53.719 52.037 -0.682 0.000 0.620 151 A CB -0.984 17.800 19.000 -0.360 0.000 0.819 151 A HN 0.588 nan 8.150 nan 0.000 0.442 152 S N -0.562 115.053 115.700 -0.141 0.000 2.370 152 S HA -0.209 4.261 4.470 0.001 0.000 0.226 152 S C 2.191 176.689 174.600 -0.170 0.000 1.033 152 S CA 1.571 59.702 58.200 -0.115 0.000 1.011 152 S CB -0.361 62.801 63.200 -0.062 0.000 0.852 152 S HN 0.605 nan 8.310 nan 0.000 0.457 153 R N 0.470 120.868 120.500 -0.170 0.000 2.073 153 R HA -0.069 4.272 4.340 0.001 0.000 0.234 153 R C 2.051 178.173 176.300 -0.298 0.000 1.134 153 R CA 1.742 57.734 56.100 -0.179 0.000 0.952 153 R CB -0.444 29.783 30.300 -0.122 0.000 0.850 153 R HN 0.420 nan 8.270 nan 0.000 0.433 154 D N 0.334 120.497 120.400 -0.394 0.000 2.097 154 D HA -0.113 4.528 4.640 0.001 0.000 0.197 154 D C 1.912 177.581 176.300 -1.052 0.000 0.984 154 D CA 0.787 54.304 54.000 -0.805 0.000 0.826 154 D CB -0.059 40.345 40.800 -0.661 0.000 0.973 154 D HN 0.034 nan 8.370 nan 0.000 0.460 155 L N 1.033 121.908 121.223 -0.580 0.000 2.083 155 L HA -0.174 4.166 4.340 0.001 0.000 0.209 155 L C 1.682 178.421 176.870 -0.220 0.000 1.083 155 L CA 1.608 56.238 54.840 -0.350 0.000 0.752 155 L CB -0.816 41.114 42.059 -0.216 0.000 0.899 155 L HN 0.009 nan 8.230 nan 0.000 0.433 156 D N -0.504 119.772 120.400 -0.207 0.000 2.144 156 D HA -0.179 4.461 4.640 0.001 0.000 0.200 156 D C 2.179 178.441 176.300 -0.064 0.000 0.978 156 D CA 0.893 54.831 54.000 -0.103 0.000 0.833 156 D CB 0.061 40.799 40.800 -0.103 0.000 0.961 156 D HN 0.212 nan 8.370 nan 0.000 0.470 157 K N -0.253 120.031 120.400 -0.193 0.000 2.026 157 K HA -0.128 4.192 4.320 0.001 0.000 0.208 157 K C 1.853 178.380 176.600 -0.122 0.000 1.048 157 K CA 0.900 57.111 56.287 -0.126 0.000 0.929 157 K CB -0.090 32.225 32.500 -0.309 0.000 0.713 157 K HN 0.001 nan 8.250 nan 0.000 0.439 158 F N 1.162 120.888 119.950 -0.374 0.000 2.186 158 F HA -0.135 4.393 4.527 0.001 0.000 0.299 158 F C 2.172 177.812 175.800 -0.267 0.000 1.090 158 F CA 0.418 58.024 58.000 -0.657 0.000 1.307 158 F CB -1.148 37.273 39.000 -0.966 0.000 1.019 158 F HN 0.071 nan 8.300 nan 0.000 0.489 159 L N -0.425 120.865 121.223 0.112 0.000 2.042 159 L HA -0.205 4.136 4.340 0.001 0.000 0.210 159 L C 2.269 179.259 176.870 0.201 0.000 1.076 159 L CA 1.761 56.682 54.840 0.134 0.000 0.749 159 L CB -1.194 40.951 42.059 0.144 0.000 0.893 159 L HN 0.314 nan 8.230 nan 0.000 0.432 160 W N -0.402 120.932 121.300 0.056 0.000 2.355 160 W HA -0.238 4.422 4.660 0.001 0.000 0.309 160 W C 2.178 178.867 176.519 0.283 0.000 1.206 160 W CA 1.426 58.841 57.345 0.117 0.000 1.284 160 W CB -0.751 28.751 29.460 0.070 0.000 1.145 160 W HN 0.158 nan 8.180 nan 0.000 0.502 161 F N 0.765 120.575 119.950 -0.234 0.000 2.126 161 F HA -0.196 4.331 4.527 0.001 0.000 0.299 161 F C 2.355 178.066 175.800 -0.149 0.000 1.096 161 F CA 1.457 59.258 58.000 -0.330 0.000 1.255 161 F CB -1.405 37.599 39.000 0.007 0.000 0.997 161 F HN -0.092 nan 8.300 nan 0.000 0.479 162 I N -0.296 120.370 120.570 0.160 0.000 2.202 162 I HA -0.265 3.905 4.170 0.001 0.000 0.242 162 I C 2.278 178.408 176.117 0.021 0.000 1.091 162 I CA 1.330 62.658 61.300 0.047 0.000 1.368 162 I CB -0.478 37.509 38.000 -0.022 0.000 1.058 162 I HN 0.104 nan 8.210 nan 0.000 0.410 163 E N 0.337 120.570 120.200 0.056 0.000 2.153 163 E HA -0.179 4.172 4.350 0.001 0.000 0.194 163 E C 2.234 178.857 176.600 0.038 0.000 0.988 163 E CA 1.426 57.866 56.400 0.067 0.000 0.811 163 E CB -0.042 29.733 29.700 0.126 0.000 0.746 163 E HN 0.372 nan 8.360 nan 0.000 0.466 164 S N 0.792 116.482 115.700 -0.017 0.000 2.453 164 S HA -0.009 4.461 4.470 0.001 0.000 0.231 164 S C 1.374 175.924 174.600 -0.085 0.000 1.005 164 S CA 0.345 58.507 58.200 -0.064 0.000 0.949 164 S CB 0.014 63.076 63.200 -0.229 0.000 0.774 164 S HN 0.255 nan 8.310 nan 0.000 0.510 165 N N 0.948 119.594 118.700 -0.090 0.000 2.398 165 N HA 0.191 4.931 4.740 0.001 0.000 0.188 165 N C 0.010 175.500 175.510 -0.033 0.000 1.122 165 N CA 0.208 53.210 53.050 -0.081 0.000 0.866 165 N CB 0.229 38.654 38.487 -0.104 0.000 0.970 165 N HN 0.405 nan 8.380 nan 0.000 0.462 166 I N 1.927 122.492 120.570 -0.009 0.000 2.471 166 I HA 0.017 4.187 4.170 0.001 0.000 0.286 166 I C 0.979 177.102 176.117 0.010 0.000 1.079 166 I CA -0.125 61.181 61.300 0.010 0.000 1.398 166 I CB 0.734 38.748 38.000 0.024 0.000 1.403 166 I HN -0.085 nan 8.210 nan 0.000 0.530 167 E N 0.000 120.206 120.200 0.011 0.000 2.725 167 E HA 0.000 4.351 4.350 0.001 0.000 0.291 167 E CA 0.000 56.406 56.400 0.011 0.000 0.976 167 E CB 0.000 29.706 29.700 0.010 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440