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 1v15_1_C DATA FIRST_RESID 3 DATA SEQUENCE SKRNKPGKAT GKGKPVGDKW LDDAGKDSGA PIPDRIADKL RDKEFKSFDD DATA SEQUENCE FRKAVWEEVS KDPELSKNLN PSNKSSVSKG YSPFTPKNQQ VGGRKVYELH DATA SEQUENCE ADKPISQGGE VYDMDNIRVT TPKRHIDIH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.603 174.600 0.005 0.000 1.055 3 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 3 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 4 K N 3.246 123.640 120.400 -0.009 0.000 2.362 4 K HA 0.056 4.375 4.320 -0.000 0.000 0.200 4 K C 2.059 178.658 176.600 -0.002 0.000 1.046 4 K CA 1.238 57.528 56.287 0.004 0.000 0.952 4 K CB -0.042 32.450 32.500 -0.013 0.000 0.753 4 K HN 0.593 nan 8.250 nan 0.000 0.466 5 R N 0.332 120.805 120.500 -0.045 0.000 2.120 5 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 5 R C 1.066 177.410 176.300 0.074 0.000 1.123 5 R CA 2.060 58.124 56.100 -0.061 0.000 0.975 5 R CB -0.149 30.069 30.300 -0.138 0.000 0.866 5 R HN 0.312 nan 8.270 nan 0.000 0.446 6 N N -0.407 118.337 118.700 0.074 0.000 2.424 6 N HA -0.003 4.736 4.740 -0.000 0.000 0.178 6 N C -0.345 175.244 175.510 0.131 0.000 1.060 6 N CA 0.104 53.219 53.050 0.108 0.000 0.901 6 N CB 0.354 38.885 38.487 0.073 0.000 0.979 6 N HN 0.094 nan 8.380 nan 0.000 0.451 7 K N 1.877 122.353 120.400 0.126 0.000 2.202 7 K HA 0.208 4.528 4.320 -0.000 0.000 0.264 7 K C -2.366 174.367 176.600 0.220 0.000 1.010 7 K CA -1.647 54.721 56.287 0.136 0.000 0.940 7 K CB 0.563 33.124 32.500 0.102 0.000 0.983 7 K HN -0.045 nan 8.250 nan 0.000 0.475 8 P HA 0.169 nan 4.420 nan 0.000 0.274 8 P C -0.341 177.037 177.300 0.130 0.000 1.246 8 P CA -0.247 62.944 63.100 0.151 0.000 0.795 8 P CB 1.008 32.744 31.700 0.060 0.000 1.006 9 G N -0.028 108.694 108.800 -0.130 0.000 2.441 9 G HA2 0.413 4.373 3.960 -0.000 0.000 0.294 9 G HA3 0.413 4.373 3.960 -0.000 0.000 0.294 9 G C -1.876 172.676 174.900 -0.581 0.000 1.393 9 G CA -0.716 44.240 45.100 -0.239 0.000 0.796 9 G HN 0.376 nan 8.290 nan 0.000 0.494 10 K N 0.090 120.297 120.400 -0.321 0.000 2.206 10 K HA 0.686 5.006 4.320 -0.000 0.000 0.264 10 K C 0.364 176.891 176.600 -0.121 0.000 0.967 10 K CA -0.354 55.790 56.287 -0.238 0.000 0.844 10 K CB 1.960 34.395 32.500 -0.108 0.000 1.099 10 K HN 0.799 nan 8.250 nan 0.000 0.441 11 A N 2.085 124.897 122.820 -0.013 0.000 2.498 11 A HA 0.280 4.600 4.320 -0.000 0.000 0.239 11 A C 0.307 177.934 177.584 0.071 0.000 1.068 11 A CA 0.335 52.434 52.037 0.102 0.000 0.766 11 A CB -0.017 19.181 19.000 0.330 0.000 1.003 11 A HN 0.811 nan 8.150 nan 0.000 0.497 12 T N -0.942 113.649 114.554 0.062 0.000 2.696 12 T HA 0.832 5.182 4.350 -0.000 0.000 0.291 12 T C 0.128 174.855 174.700 0.045 0.000 1.095 12 T CA 0.252 62.379 62.100 0.045 0.000 1.026 12 T CB 1.017 69.903 68.868 0.030 0.000 1.390 12 T HN 2.680 nan 8.240 nan 0.000 0.513 13 G N 0.596 109.415 108.800 0.032 0.000 2.730 13 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 13 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 13 G C -0.048 174.868 174.900 0.027 0.000 1.343 13 G CA 0.059 45.176 45.100 0.028 0.000 0.826 13 G HN 0.993 nan 8.290 nan 0.000 0.582 14 K N 0.751 121.162 120.400 0.018 0.000 2.242 14 K HA 0.487 4.807 4.320 -0.000 0.000 0.200 14 K C 1.631 178.232 176.600 0.001 0.000 1.050 14 K CA 0.729 57.021 56.287 0.008 0.000 0.981 14 K CB 0.091 32.595 32.500 0.007 0.000 0.795 14 K HN 2.340 nan 8.250 nan 0.000 0.477 15 G N 1.382 110.187 108.800 0.008 0.000 2.741 15 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.222 15 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.222 15 G C -1.151 173.743 174.900 -0.009 0.000 1.364 15 G CA -0.406 44.692 45.100 -0.003 0.000 0.866 15 G HN 0.159 nan 8.290 nan 0.000 0.555 16 K N 0.823 121.211 120.400 -0.019 0.000 2.502 16 K HA 0.628 4.948 4.320 -0.000 0.000 0.257 16 K C -2.562 174.016 176.600 -0.036 0.000 0.938 16 K CA -1.471 54.809 56.287 -0.013 0.000 0.819 16 K CB 2.665 35.173 32.500 0.013 0.000 1.333 16 K HN 0.457 nan 8.250 nan 0.000 0.434 17 P HA 0.017 nan 4.420 nan 0.000 0.266 17 P C -0.615 176.669 177.300 -0.026 0.000 1.215 17 P CA -0.264 62.812 63.100 -0.040 0.000 0.763 17 P CB 0.457 32.143 31.700 -0.023 0.000 0.806 18 V N 1.329 121.208 119.914 -0.058 0.000 3.074 18 V HA 0.956 5.075 4.120 -0.000 0.000 0.314 18 V C 0.258 176.345 176.094 -0.011 0.000 1.117 18 V CA -0.849 61.443 62.300 -0.012 0.000 1.014 18 V CB 1.741 33.558 31.823 -0.010 0.000 1.057 18 V HN 0.588 nan 8.190 nan 0.000 0.438 19 G N 0.573 109.417 108.800 0.073 0.000 2.613 19 G HA2 0.464 4.424 3.960 -0.000 0.000 0.303 19 G HA3 0.464 4.424 3.960 -0.000 0.000 0.303 19 G C 0.181 175.161 174.900 0.134 0.000 1.312 19 G CA 0.200 45.345 45.100 0.075 0.000 1.036 19 G HN 1.029 nan 8.290 nan 0.000 0.513 20 D N -1.087 119.382 120.400 0.114 0.000 2.218 20 D HA -0.163 4.476 4.640 -0.000 0.000 0.204 20 D C 1.389 177.814 176.300 0.208 0.000 0.976 20 D CA 1.127 55.214 54.000 0.146 0.000 0.853 20 D CB 0.162 41.016 40.800 0.090 0.000 0.939 20 D HN 0.365 nan 8.370 nan 0.000 0.481 21 K N 0.906 121.408 120.400 0.170 0.000 3.101 21 K HA 0.034 4.354 4.320 -0.000 0.000 0.229 21 K C 0.636 177.330 176.600 0.157 0.000 1.232 21 K CA -0.762 55.604 56.287 0.131 0.000 1.210 21 K CB -0.768 31.798 32.500 0.110 0.000 1.284 21 K HN 0.508 nan 8.250 nan 0.000 0.448 22 W N 0.710 122.011 121.300 0.003 0.000 2.476 22 W HA -0.061 4.598 4.660 -0.000 0.000 0.281 22 W C 0.692 177.205 176.519 -0.010 0.000 1.230 22 W CA 0.038 57.381 57.345 -0.005 0.000 1.287 22 W CB -0.892 28.559 29.460 -0.015 0.000 1.108 22 W HN 0.104 nan 8.180 nan 0.000 0.567 23 L N 1.351 122.130 121.223 -0.740 0.000 2.465 23 L HA -0.110 4.230 4.340 -0.000 0.000 0.224 23 L C 2.256 178.988 176.870 -0.229 0.000 1.145 23 L CA 0.979 55.378 54.840 -0.735 0.000 0.834 23 L CB -0.750 40.730 42.059 -0.965 0.000 0.944 23 L HN -0.157 nan 8.230 nan 0.000 0.451 24 D N 0.526 120.862 120.400 -0.108 0.000 2.123 24 D HA -0.207 4.432 4.640 -0.000 0.000 0.196 24 D C 1.554 177.858 176.300 0.005 0.000 0.992 24 D CA 1.387 55.379 54.000 -0.014 0.000 0.833 24 D CB -0.058 40.750 40.800 0.013 0.000 0.954 24 D HN 0.301 nan 8.370 nan 0.000 0.455 25 D N 0.628 121.033 120.400 0.008 0.000 2.172 25 D HA -0.160 4.479 4.640 -0.000 0.000 0.196 25 D C 1.968 178.284 176.300 0.028 0.000 0.999 25 D CA 1.447 55.465 54.000 0.030 0.000 0.856 25 D CB -0.276 40.561 40.800 0.061 0.000 0.934 25 D HN 0.152 nan 8.370 nan 0.000 0.453 26 A N 0.056 122.878 122.820 0.004 0.000 2.032 26 A HA -0.081 4.239 4.320 -0.000 0.000 0.221 26 A C 2.274 179.907 177.584 0.083 0.000 1.165 26 A CA 1.962 54.032 52.037 0.056 0.000 0.645 26 A CB -0.912 18.150 19.000 0.103 0.000 0.807 26 A HN 0.331 nan 8.150 nan 0.000 0.453 27 G N -1.188 107.652 108.800 0.066 0.000 2.712 27 G HA2 0.137 4.097 3.960 -0.000 0.000 0.212 27 G HA3 0.137 4.097 3.960 -0.000 0.000 0.212 27 G C 0.676 175.593 174.900 0.029 0.000 1.142 27 G CA 0.077 45.205 45.100 0.045 0.000 0.789 27 G HN 0.497 nan 8.290 nan 0.000 0.535 28 K N 0.234 120.652 120.400 0.029 0.000 2.259 28 K HA 0.392 4.712 4.320 -0.000 0.000 0.249 28 K C 0.023 176.634 176.600 0.018 0.000 0.942 28 K CA -0.583 55.717 56.287 0.021 0.000 0.816 28 K CB 1.837 34.351 32.500 0.023 0.000 1.155 28 K HN -0.083 nan 8.250 nan 0.000 0.428 29 D N 0.408 120.815 120.400 0.011 0.000 4.334 29 D HA -0.364 4.276 4.640 -0.000 0.000 0.351 29 D C 1.013 177.314 176.300 0.002 0.000 0.494 29 D CA 3.051 57.055 54.000 0.007 0.000 1.077 29 D CB -0.848 39.961 40.800 0.014 0.000 0.498 29 D HN 0.648 nan 8.370 nan 0.000 0.289 30 S N 0.200 115.910 115.700 0.018 0.000 2.539 30 S HA 0.490 4.960 4.470 -0.000 0.000 0.221 30 S C 0.959 175.588 174.600 0.048 0.000 0.987 30 S CA 0.509 58.727 58.200 0.030 0.000 0.929 30 S CB 0.769 63.997 63.200 0.046 0.000 0.832 30 S HN 1.226 nan 8.310 nan 0.000 0.492 31 G N 1.251 110.076 108.800 0.042 0.000 2.819 31 G HA2 0.229 4.189 3.960 -0.000 0.000 0.682 31 G HA3 0.229 4.189 3.960 -0.000 0.000 0.682 31 G C -0.005 174.944 174.900 0.081 0.000 1.481 31 G CA -0.687 44.449 45.100 0.060 0.000 0.904 31 G HN 1.327 nan 8.290 nan 0.000 0.563 32 A N 2.505 125.376 122.820 0.084 0.000 2.483 32 A HA 0.663 4.983 4.320 -0.000 0.000 0.238 32 A C -0.783 176.898 177.584 0.161 0.000 1.070 32 A CA 0.187 52.299 52.037 0.124 0.000 0.770 32 A CB 0.067 19.128 19.000 0.102 0.000 1.008 32 A HN 0.878 nan 8.150 nan 0.000 0.497 33 P HA 0.353 nan 4.420 nan 0.000 0.276 33 P C -0.347 177.054 177.300 0.168 0.000 1.261 33 P CA -0.438 62.745 63.100 0.137 0.000 0.800 33 P CB 0.694 32.450 31.700 0.094 0.000 1.066 34 I N -0.216 120.408 120.570 0.089 0.000 2.441 34 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 34 I C -2.611 173.450 176.117 -0.092 0.000 1.049 34 I CA -2.834 58.475 61.300 0.014 0.000 1.381 34 I CB 0.222 38.221 38.000 -0.002 0.000 1.409 34 I HN 0.102 nan 8.210 nan 0.000 0.523 35 P HA -0.002 nan 4.420 nan 0.000 0.264 35 P C -0.284 176.902 177.300 -0.190 0.000 1.183 35 P CA 0.202 63.109 63.100 -0.321 0.000 0.763 35 P CB 0.407 31.764 31.700 -0.572 0.000 0.807 36 D N 4.563 124.881 120.400 -0.136 0.000 2.178 36 D HA -0.207 4.433 4.640 -0.000 0.000 0.201 36 D C 1.215 177.460 176.300 -0.091 0.000 0.980 36 D CA 1.492 55.440 54.000 -0.086 0.000 0.842 36 D CB -0.466 40.296 40.800 -0.063 0.000 0.948 36 D HN 0.468 nan 8.370 nan 0.000 0.472 37 R N 0.284 120.710 120.500 -0.124 0.000 2.297 37 R HA 0.159 4.498 4.340 -0.000 0.000 0.197 37 R C 1.798 178.027 176.300 -0.118 0.000 0.943 37 R CA 0.065 56.100 56.100 -0.108 0.000 1.038 37 R CB -0.128 30.109 30.300 -0.105 0.000 0.957 37 R HN 0.195 nan 8.270 nan 0.000 0.484 38 I N 1.497 121.973 120.570 -0.156 0.000 2.400 38 I HA -0.015 4.155 4.170 -0.000 0.000 0.248 38 I C 2.544 178.610 176.117 -0.085 0.000 1.109 38 I CA 1.071 62.281 61.300 -0.151 0.000 1.425 38 I CB -1.013 36.845 38.000 -0.237 0.000 1.094 38 I HN 0.158 nan 8.210 nan 0.000 0.425 39 A N 0.912 123.692 122.820 -0.065 0.000 1.978 39 A HA -0.230 4.089 4.320 -0.000 0.000 0.220 39 A C 1.980 179.566 177.584 0.004 0.000 1.170 39 A CA 1.884 53.919 52.037 -0.003 0.000 0.636 39 A CB -0.589 18.410 19.000 -0.002 0.000 0.810 39 A HN 0.377 nan 8.150 nan 0.000 0.448 40 D N -0.271 120.116 120.400 -0.022 0.000 2.144 40 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 40 D C 1.661 177.954 176.300 -0.011 0.000 0.978 40 D CA 1.020 55.009 54.000 -0.018 0.000 0.833 40 D CB -0.094 40.687 40.800 -0.032 0.000 0.961 40 D HN 0.342 nan 8.370 nan 0.000 0.470 41 K N 0.253 120.644 120.400 -0.016 0.000 2.296 41 K HA 0.053 4.373 4.320 -0.000 0.000 0.200 41 K C 2.069 178.684 176.600 0.025 0.000 1.048 41 K CA 0.275 56.556 56.287 -0.009 0.000 0.966 41 K CB 0.357 32.841 32.500 -0.026 0.000 0.754 41 K HN 0.267 nan 8.250 nan 0.000 0.466 42 L N -0.241 121.021 121.223 0.065 0.000 2.642 42 L HA 0.177 4.516 4.340 -0.000 0.000 0.233 42 L C 1.090 178.055 176.870 0.159 0.000 1.077 42 L CA -0.335 54.609 54.840 0.173 0.000 0.879 42 L CB 0.163 42.383 42.059 0.268 0.000 1.151 42 L HN -0.002 nan 8.230 nan 0.000 0.495 43 R N 1.449 122.006 120.500 0.095 0.000 2.537 43 R HA -0.162 4.178 4.340 -0.000 0.000 0.281 43 R C 0.312 176.625 176.300 0.022 0.000 0.988 43 R CA 1.032 57.172 56.100 0.065 0.000 1.077 43 R CB 0.057 30.378 30.300 0.035 0.000 0.932 43 R HN 0.155 nan 8.270 nan 0.000 0.409 44 D N 0.920 121.324 120.400 0.006 0.000 2.876 44 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 44 D C -0.954 175.283 176.300 -0.105 0.000 1.014 44 D CA 1.302 55.276 54.000 -0.043 0.000 1.012 44 D CB -0.245 40.534 40.800 -0.036 0.000 1.080 44 D HN 0.494 nan 8.370 nan 0.000 0.438 45 K N 0.990 121.309 120.400 -0.134 0.000 2.249 45 K HA 0.317 4.637 4.320 -0.000 0.000 0.280 45 K C 0.121 176.401 176.600 -0.533 0.000 1.033 45 K CA -0.222 55.854 56.287 -0.352 0.000 0.946 45 K CB 1.178 33.403 32.500 -0.459 0.000 1.005 45 K HN 0.140 nan 8.250 nan 0.000 0.469 46 E N 2.248 122.133 120.200 -0.524 0.000 2.152 46 E HA 0.223 4.573 4.350 -0.000 0.000 0.285 46 E C -1.161 175.081 176.600 -0.597 0.000 1.043 46 E CA -0.103 56.031 56.400 -0.444 0.000 0.839 46 E CB 0.245 29.790 29.700 -0.259 0.000 1.069 46 E HN 0.220 nan 8.360 nan 0.000 0.399 47 F N 2.361 122.156 119.950 -0.258 0.000 2.507 47 F HA 0.387 4.914 4.527 -0.000 0.000 0.327 47 F C 1.411 177.148 175.800 -0.104 0.000 1.068 47 F CA -0.740 57.167 58.000 -0.155 0.000 0.965 47 F CB 1.647 40.581 39.000 -0.110 0.000 1.192 47 F HN 0.366 nan 8.300 nan 0.000 0.476 48 K N 0.295 120.815 120.400 0.201 0.000 2.356 48 K HA 0.140 4.459 4.320 -0.000 0.000 0.195 48 K C -0.226 176.500 176.600 0.210 0.000 1.037 48 K CA 0.379 56.754 56.287 0.147 0.000 1.014 48 K CB 0.367 32.928 32.500 0.101 0.000 0.815 48 K HN 0.653 nan 8.250 nan 0.000 0.507 49 S N -1.947 113.931 115.700 0.297 0.000 2.567 49 S HA 0.174 4.644 4.470 -0.000 0.000 0.270 49 S C 0.066 174.910 174.600 0.406 0.000 1.152 49 S CA -0.936 57.463 58.200 0.331 0.000 0.835 49 S CB 0.268 63.600 63.200 0.220 0.000 1.115 49 S HN 0.057 nan 8.310 nan 0.000 0.459 50 F N 1.760 121.827 119.950 0.196 0.000 2.161 50 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 50 F C 1.803 177.689 175.800 0.144 0.000 1.089 50 F CA 2.221 60.280 58.000 0.099 0.000 1.282 50 F CB -0.288 38.656 39.000 -0.094 0.000 1.010 50 F HN 0.733 nan 8.300 nan 0.000 0.485 51 D N 0.561 121.127 120.400 0.277 0.000 2.149 51 D HA -0.225 4.415 4.640 -0.000 0.000 0.194 51 D C 1.780 178.111 176.300 0.051 0.000 1.001 51 D CA 1.858 55.959 54.000 0.168 0.000 0.849 51 D CB -0.446 40.450 40.800 0.159 0.000 0.939 51 D HN 0.401 nan 8.370 nan 0.000 0.449 52 D N -0.590 119.855 120.400 0.075 0.000 2.162 52 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 52 D C 1.888 178.083 176.300 -0.176 0.000 0.967 52 D CA 0.105 54.137 54.000 0.054 0.000 0.840 52 D CB -0.515 40.410 40.800 0.209 0.000 0.972 52 D HN 0.187 nan 8.370 nan 0.000 0.482 53 F N 2.531 122.116 119.950 -0.607 0.000 2.046 53 F HA -0.201 4.326 4.527 -0.001 0.000 0.297 53 F C 2.406 177.735 175.800 -0.786 0.000 1.123 53 F CA 1.619 58.911 58.000 -1.180 0.000 1.199 53 F CB -0.195 38.214 39.000 -0.985 0.000 0.972 53 F HN -0.234 nan 8.300 nan 0.000 0.474 54 R N 0.871 120.931 120.500 -0.733 0.000 2.113 54 R HA -0.258 4.082 4.340 -0.000 0.000 0.244 54 R C 2.502 178.579 176.300 -0.372 0.000 1.142 54 R CA 2.181 57.939 56.100 -0.569 0.000 0.953 54 R CB -0.608 29.609 30.300 -0.138 0.000 0.860 54 R HN 0.364 nan 8.270 nan 0.000 0.438 55 K N -0.162 120.108 120.400 -0.218 0.000 2.032 55 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 55 K C 1.925 178.424 176.600 -0.167 0.000 1.048 55 K CA 1.597 57.810 56.287 -0.124 0.000 0.927 55 K CB -0.204 32.229 32.500 -0.111 0.000 0.712 55 K HN 0.291 nan 8.250 nan 0.000 0.441 56 A N 0.699 123.361 122.820 -0.263 0.000 1.972 56 A HA -0.093 4.226 4.320 -0.000 0.000 0.219 56 A C 2.224 179.598 177.584 -0.350 0.000 1.169 56 A CA 1.459 53.362 52.037 -0.224 0.000 0.635 56 A CB -0.489 18.452 19.000 -0.098 0.000 0.810 56 A HN 0.187 nan 8.150 nan 0.000 0.446 57 V N -2.126 117.398 119.914 -0.650 0.000 2.343 57 V HA -0.295 3.824 4.120 -0.000 0.000 0.247 57 V C 2.222 177.996 176.094 -0.532 0.000 1.051 57 V CA 1.913 63.762 62.300 -0.752 0.000 1.036 57 V CB -0.994 30.148 31.823 -1.136 0.000 0.654 57 V HN 0.829 nan 8.190 nan 0.000 0.451 58 W N -0.109 121.080 121.300 -0.185 0.000 2.518 58 W HA 0.013 4.673 4.660 -0.000 0.000 0.273 58 W C 2.452 178.924 176.519 -0.078 0.000 1.247 58 W CA 0.391 57.682 57.345 -0.089 0.000 1.288 58 W CB -0.041 29.376 29.460 -0.072 0.000 1.107 58 W HN 0.213 nan 8.180 nan 0.000 0.586 59 E N 0.435 120.679 120.200 0.073 0.000 2.152 59 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 59 E C 1.865 178.470 176.600 0.007 0.000 0.983 59 E CA 0.817 57.235 56.400 0.030 0.000 0.818 59 E CB -0.052 29.641 29.700 -0.012 0.000 0.758 59 E HN 0.298 nan 8.360 nan 0.000 0.467 60 E N 0.519 120.694 120.200 -0.042 0.000 2.107 60 E HA -0.100 4.249 4.350 -0.000 0.000 0.191 60 E C 2.330 178.908 176.600 -0.038 0.000 0.982 60 E CA 0.441 56.805 56.400 -0.060 0.000 0.809 60 E CB -0.084 29.547 29.700 -0.116 0.000 0.756 60 E HN 0.094 nan 8.360 nan 0.000 0.459 61 V N 2.166 122.083 119.914 0.005 0.000 2.324 61 V HA -0.299 3.820 4.120 -0.000 0.000 0.250 61 V C 2.695 178.850 176.094 0.102 0.000 1.060 61 V CA 2.207 64.559 62.300 0.088 0.000 1.042 61 V CB -0.826 31.207 31.823 0.350 0.000 0.650 61 V HN 0.349 nan 8.190 nan 0.000 0.450 62 S N -0.214 115.553 115.700 0.111 0.000 2.382 62 S HA -0.233 4.237 4.470 -0.000 0.000 0.228 62 S C 1.916 176.541 174.600 0.043 0.000 1.027 62 S CA 1.466 59.715 58.200 0.082 0.000 0.991 62 S CB -0.443 62.803 63.200 0.077 0.000 0.823 62 S HN 0.630 nan 8.310 nan 0.000 0.469 63 K N 0.903 121.315 120.400 0.020 0.000 2.366 63 K HA 0.101 4.421 4.320 -0.000 0.000 0.198 63 K C 0.114 176.707 176.600 -0.011 0.000 1.044 63 K CA 0.624 56.912 56.287 0.001 0.000 0.973 63 K CB -0.015 32.479 32.500 -0.011 0.000 0.767 63 K HN 0.374 nan 8.250 nan 0.000 0.475 64 D N 0.392 120.782 120.400 -0.018 0.000 2.427 64 D HA 0.116 4.756 4.640 -0.000 0.000 0.226 64 D C -2.124 174.165 176.300 -0.018 0.000 1.076 64 D CA -2.400 51.576 54.000 -0.040 0.000 0.849 64 D CB 1.735 42.481 40.800 -0.090 0.000 1.052 64 D HN -0.177 nan 8.370 nan 0.000 0.515 65 P HA -0.117 nan 4.420 nan 0.000 0.215 65 P C 0.822 178.131 177.300 0.015 0.000 1.157 65 P CA 1.000 64.104 63.100 0.008 0.000 0.868 65 P CB 0.438 32.140 31.700 0.003 0.000 0.788 66 E N -0.965 119.232 120.200 -0.005 0.000 2.482 66 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 66 E C 1.691 178.301 176.600 0.017 0.000 1.047 66 E CA 0.439 56.842 56.400 0.005 0.000 0.869 66 E CB -0.469 29.224 29.700 -0.012 0.000 0.836 66 E HN 0.259 nan 8.360 nan 0.000 0.520 67 L N 0.146 121.365 121.223 -0.006 0.000 2.341 67 L HA 0.055 4.395 4.340 -0.000 0.000 0.214 67 L C 1.630 178.647 176.870 0.246 0.000 1.115 67 L CA 0.916 55.775 54.840 0.031 0.000 0.820 67 L CB -0.597 41.372 42.059 -0.151 0.000 0.944 67 L HN -0.033 nan 8.230 nan 0.000 0.452 68 S N -0.707 115.085 115.700 0.152 0.000 2.593 68 S HA 0.001 4.471 4.470 -0.000 0.000 0.217 68 S C 0.868 175.541 174.600 0.122 0.000 0.966 68 S CA -0.167 58.123 58.200 0.151 0.000 0.914 68 S CB 0.083 63.347 63.200 0.107 0.000 0.776 68 S HN 0.213 nan 8.310 nan 0.000 0.523 69 K N 2.723 123.193 120.400 0.117 0.000 2.440 69 K HA -0.013 4.307 4.320 -0.000 0.000 0.270 69 K C 1.017 177.682 176.600 0.107 0.000 0.980 69 K CA 0.920 57.266 56.287 0.098 0.000 0.953 69 K CB 0.111 32.666 32.500 0.092 0.000 0.925 69 K HN 0.034 nan 8.250 nan 0.000 0.497 70 N N 1.569 120.315 118.700 0.077 0.000 1.961 70 N HA -0.304 4.436 4.740 -0.000 0.000 0.215 70 N C -0.807 174.740 175.510 0.062 0.000 0.579 70 N CA 2.175 55.263 53.050 0.063 0.000 4.210 70 N CB -1.432 37.090 38.487 0.057 0.000 0.734 70 N HN 0.473 nan 8.380 nan 0.000 0.239 71 L N 2.468 123.736 121.223 0.075 0.000 2.700 71 L HA -0.030 4.310 4.340 -0.000 0.000 0.272 71 L C 0.549 177.458 176.870 0.065 0.000 1.176 71 L CA 0.453 55.338 54.840 0.074 0.000 0.961 71 L CB -0.624 41.489 42.059 0.090 0.000 1.249 71 L HN 0.543 nan 8.230 nan 0.000 0.487 72 N N 5.548 124.284 118.700 0.060 0.000 2.371 72 N HA 0.081 4.821 4.740 -0.000 0.000 0.243 72 N C -1.986 173.556 175.510 0.053 0.000 1.287 72 N CA -1.694 51.386 53.050 0.050 0.000 0.911 72 N CB -0.036 38.475 38.487 0.041 0.000 1.142 72 N HN 0.134 nan 8.380 nan 0.000 0.451 73 P HA -0.219 nan 4.420 nan 0.000 0.216 73 P C 1.524 178.855 177.300 0.052 0.000 1.154 73 P CA 1.723 64.849 63.100 0.044 0.000 0.865 73 P CB -0.022 31.698 31.700 0.033 0.000 0.789 74 S N -0.815 114.918 115.700 0.055 0.000 2.380 74 S HA -0.254 4.215 4.470 -0.000 0.000 0.229 74 S C 1.929 176.587 174.600 0.096 0.000 1.050 74 S CA 1.958 60.204 58.200 0.077 0.000 1.100 74 S CB -1.067 62.183 63.200 0.083 0.000 0.984 74 S HN 0.092 nan 8.310 nan 0.000 0.434 75 N N 0.830 119.588 118.700 0.096 0.000 2.396 75 N HA 0.031 4.771 4.740 -0.000 0.000 0.180 75 N C 1.654 177.195 175.510 0.052 0.000 1.028 75 N CA 0.686 53.779 53.050 0.071 0.000 0.893 75 N CB -0.249 38.283 38.487 0.076 0.000 0.967 75 N HN 0.528 nan 8.380 nan 0.000 0.440 76 K N 0.402 120.840 120.400 0.063 0.000 2.026 76 K HA 0.001 4.321 4.320 -0.000 0.000 0.208 76 K C 2.036 178.674 176.600 0.064 0.000 1.048 76 K CA 1.310 57.636 56.287 0.065 0.000 0.929 76 K CB -0.023 32.512 32.500 0.059 0.000 0.713 76 K HN 0.078 nan 8.250 nan 0.000 0.439 77 S N 0.836 116.574 115.700 0.064 0.000 2.368 77 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 77 S C 2.105 176.759 174.600 0.089 0.000 1.030 77 S CA 1.228 59.470 58.200 0.071 0.000 0.999 77 S CB -0.247 62.994 63.200 0.067 0.000 0.844 77 S HN 0.190 nan 8.310 nan 0.000 0.459 78 S N 1.472 117.217 115.700 0.076 0.000 2.392 78 S HA -0.171 4.298 4.470 -0.000 0.000 0.225 78 S C 2.339 176.990 174.600 0.085 0.000 1.041 78 S CA 1.889 60.135 58.200 0.077 0.000 1.100 78 S CB -0.809 62.359 63.200 -0.052 0.000 1.029 78 S HN 0.573 nan 8.310 nan 0.000 0.424 79 V N -0.050 119.885 119.914 0.035 0.000 2.392 79 V HA -0.128 3.991 4.120 -0.000 0.000 0.249 79 V C 2.079 178.228 176.094 0.091 0.000 1.059 79 V CA 2.185 64.537 62.300 0.087 0.000 1.051 79 V CB -1.324 30.598 31.823 0.164 0.000 0.658 79 V HN 0.368 nan 8.190 nan 0.000 0.455 80 S N 0.559 116.303 115.700 0.074 0.000 2.374 80 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 80 S C 1.847 176.466 174.600 0.031 0.000 1.037 80 S CA 2.297 60.529 58.200 0.055 0.000 1.024 80 S CB -0.399 62.834 63.200 0.055 0.000 0.861 80 S HN 0.774 nan 8.310 nan 0.000 0.456 81 K N -0.100 120.322 120.400 0.036 0.000 2.444 81 K HA 0.233 4.553 4.320 -0.000 0.000 0.193 81 K C 1.096 177.530 176.600 -0.277 0.000 1.024 81 K CA 0.513 56.781 56.287 -0.032 0.000 1.077 81 K CB 0.318 32.904 32.500 0.143 0.000 0.833 81 K HN 0.408 nan 8.250 nan 0.000 0.517 82 G N 1.088 109.782 108.800 -0.177 0.000 2.130 82 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.216 82 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.216 82 G C -0.575 174.176 174.900 -0.249 0.000 0.999 82 G CA -0.355 44.638 45.100 -0.178 0.000 0.686 82 G HN 0.183 nan 8.290 nan 0.000 0.515 83 Y N 0.687 120.974 120.300 -0.020 0.000 2.361 83 Y HA 0.688 5.237 4.550 -0.000 0.000 0.332 83 Y C 1.001 176.621 175.900 -0.467 0.000 1.101 83 Y CA -0.621 57.387 58.100 -0.154 0.000 1.137 83 Y CB 1.754 40.112 38.460 -0.169 0.000 1.207 83 Y HN 0.128 nan 8.280 nan 0.000 0.463 84 S N 5.382 120.814 115.700 -0.446 0.000 2.525 84 S HA 0.171 4.641 4.470 -0.000 0.000 0.285 84 S C -2.353 171.795 174.600 -0.753 0.000 1.283 84 S CA -1.248 56.356 58.200 -0.993 0.000 1.072 84 S CB -0.015 62.941 63.200 -0.408 0.000 0.867 84 S HN 0.334 nan 8.310 nan 0.000 0.492 85 P HA 0.143 nan 4.420 nan 0.000 0.272 85 P C -0.514 176.604 177.300 -0.303 0.000 1.223 85 P CA -0.263 62.596 63.100 -0.401 0.000 0.784 85 P CB 0.209 31.771 31.700 -0.229 0.000 0.923 86 F N 0.331 120.216 119.950 -0.110 0.000 2.518 86 F HA 0.096 4.623 4.527 -0.000 0.000 0.359 86 F C 1.961 177.634 175.800 -0.211 0.000 1.118 86 F CA 0.306 58.209 58.000 -0.160 0.000 1.287 86 F CB -0.046 38.886 39.000 -0.112 0.000 1.132 86 F HN 0.259 nan 8.300 nan 0.000 0.587 87 T N 1.032 115.439 114.554 -0.244 0.000 2.816 87 T HA 0.400 4.749 4.350 -0.000 0.000 0.282 87 T C -2.549 172.098 174.700 -0.088 0.000 0.993 87 T CA -2.048 59.835 62.100 -0.360 0.000 0.994 87 T CB 0.847 69.372 68.868 -0.571 0.000 1.025 87 T HN 0.188 nan 8.240 nan 0.000 0.529 88 P HA 0.122 nan 4.420 nan 0.000 0.266 88 P C 0.999 178.270 177.300 -0.049 0.000 1.195 88 P CA -0.473 62.610 63.100 -0.028 0.000 0.768 88 P CB 0.513 32.207 31.700 -0.010 0.000 0.838 89 K N 3.317 123.688 120.400 -0.048 0.000 2.052 89 K HA -0.267 4.053 4.320 -0.000 0.000 0.215 89 K C 1.296 177.870 176.600 -0.042 0.000 1.053 89 K CA 2.526 58.782 56.287 -0.052 0.000 0.934 89 K CB -0.713 31.754 32.500 -0.055 0.000 0.717 89 K HN 0.596 nan 8.250 nan 0.000 0.450 90 N N 0.301 118.981 118.700 -0.034 0.000 2.573 90 N HA -0.124 4.616 4.740 -0.000 0.000 0.187 90 N C 0.981 176.474 175.510 -0.027 0.000 1.107 90 N CA 0.930 53.963 53.050 -0.027 0.000 0.918 90 N CB -0.055 38.420 38.487 -0.020 0.000 0.966 90 N HN 0.188 nan 8.380 nan 0.000 0.448 91 Q N -0.222 119.555 119.800 -0.038 0.000 2.219 91 Q HA 0.215 4.555 4.340 -0.000 0.000 0.209 91 Q C -0.229 175.736 176.000 -0.059 0.000 0.854 91 Q CA 0.086 55.862 55.803 -0.045 0.000 0.960 91 Q CB 0.553 29.257 28.738 -0.058 0.000 1.116 91 Q HN 0.628 nan 8.270 nan 0.000 0.500 92 Q N 0.008 119.777 119.800 -0.052 0.000 2.221 92 Q HA 0.425 4.765 4.340 -0.000 0.000 0.242 92 Q C -0.612 175.373 176.000 -0.025 0.000 0.940 92 Q CA -0.389 55.389 55.803 -0.042 0.000 0.896 92 Q CB 1.959 30.677 28.738 -0.033 0.000 1.226 92 Q HN -0.132 nan 8.270 nan 0.000 0.463 93 V N 2.197 122.101 119.914 -0.016 0.000 2.340 93 V HA 0.389 4.509 4.120 -0.000 0.000 0.277 93 V C 0.730 176.819 176.094 -0.009 0.000 1.017 93 V CA 0.213 62.506 62.300 -0.012 0.000 0.820 93 V CB 0.086 31.904 31.823 -0.009 0.000 1.028 93 V HN 1.095 nan 8.190 nan 0.000 0.436 94 G N 4.761 113.554 108.800 -0.011 0.000 2.665 94 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.326 94 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.326 94 G C 1.091 175.990 174.900 -0.002 0.000 1.231 94 G CA 0.644 45.738 45.100 -0.010 0.000 0.992 94 G HN 1.404 nan 8.290 nan 0.000 0.549 95 G N 0.349 109.151 108.800 0.002 0.000 3.026 95 G HA2 0.373 4.333 3.960 -0.000 0.000 0.208 95 G HA3 0.373 4.333 3.960 -0.000 0.000 0.208 95 G C 0.798 175.710 174.900 0.021 0.000 1.169 95 G CA 0.703 45.811 45.100 0.013 0.000 0.788 95 G HN 0.625 nan 8.290 nan 0.000 0.533 96 R N 0.236 120.745 120.500 0.015 0.000 2.246 96 R HA 0.465 4.805 4.340 -0.000 0.000 0.332 96 R C 0.212 176.518 176.300 0.011 0.000 0.974 96 R CA -0.228 55.882 56.100 0.017 0.000 0.837 96 R CB 1.152 31.463 30.300 0.018 0.000 1.145 96 R HN 0.055 nan 8.270 nan 0.000 0.467 97 K N 0.881 121.293 120.400 0.020 0.000 2.491 97 K HA 0.108 4.428 4.320 -0.000 0.000 0.211 97 K C 0.148 176.744 176.600 -0.008 0.000 1.210 97 K CA 0.073 56.399 56.287 0.066 0.000 1.003 97 K CB 1.392 34.038 32.500 0.244 0.000 1.009 97 K HN 0.363 nan 8.250 nan 0.000 0.577 98 V N -1.561 118.273 119.914 -0.133 0.000 2.919 98 V HA 0.480 4.599 4.120 -0.000 0.000 0.316 98 V C -0.182 175.755 176.094 -0.262 0.000 1.077 98 V CA -1.302 60.824 62.300 -0.289 0.000 0.977 98 V CB 0.662 32.273 31.823 -0.354 0.000 1.039 98 V HN -0.014 nan 8.190 nan 0.000 0.441 99 Y N 0.640 120.862 120.300 -0.130 0.000 2.652 99 Y HA 0.313 4.863 4.550 -0.000 0.000 0.344 99 Y C 0.930 176.898 175.900 0.114 0.000 1.254 99 Y CA 0.626 58.728 58.100 0.004 0.000 1.480 99 Y CB 0.297 38.787 38.460 0.051 0.000 1.345 99 Y HN 0.680 nan 8.280 nan 0.000 0.617 100 E N 2.417 122.787 120.200 0.283 0.000 2.246 100 E HA 0.337 4.687 4.350 -0.000 0.000 0.266 100 E C -1.419 175.275 176.600 0.156 0.000 0.880 100 E CA -0.708 55.805 56.400 0.189 0.000 0.762 100 E CB 1.661 31.416 29.700 0.091 0.000 1.180 100 E HN 0.448 nan 8.360 nan 0.000 0.416 101 L N 3.753 125.111 121.223 0.225 0.000 2.385 101 L HA 0.221 4.561 4.340 -0.000 0.000 0.285 101 L C 0.087 177.023 176.870 0.111 0.000 1.125 101 L CA -0.365 54.609 54.840 0.223 0.000 0.890 101 L CB -0.579 41.706 42.059 0.377 0.000 1.251 101 L HN 0.468 nan 8.230 nan 0.000 0.445 102 H N 3.170 122.181 119.070 -0.099 0.000 2.548 102 H HA 0.510 5.066 4.556 -0.000 0.000 0.331 102 H C -0.175 175.160 175.328 0.012 0.000 1.093 102 H CA -0.531 55.434 56.048 -0.139 0.000 1.367 102 H CB 1.358 30.951 29.762 -0.282 0.000 1.455 102 H HN 0.623 nan 8.280 nan 0.000 0.519 103 A N 4.575 127.041 122.820 -0.590 0.000 2.347 103 A HA 0.114 4.433 4.320 -0.000 0.000 0.287 103 A C 1.050 178.183 177.584 -0.751 0.000 1.199 103 A CA -0.073 51.666 52.037 -0.495 0.000 0.851 103 A CB -0.126 18.704 19.000 -0.284 0.000 1.118 103 A HN 1.064 nan 8.150 nan 0.000 0.525 104 D N 2.511 122.691 120.400 -0.367 0.000 2.095 104 D HA -0.148 4.492 4.640 -0.000 0.000 0.192 104 D C 1.014 177.265 176.300 -0.082 0.000 0.990 104 D CA 1.534 55.458 54.000 -0.127 0.000 0.836 104 D CB 0.078 40.874 40.800 -0.006 0.000 0.979 104 D HN 0.575 nan 8.370 nan 0.000 0.447 105 K N 1.085 121.444 120.400 -0.067 0.000 2.338 105 K HA 0.157 4.477 4.320 -0.000 0.000 0.290 105 K C -2.398 174.161 176.600 -0.069 0.000 1.069 105 K CA -1.704 54.554 56.287 -0.047 0.000 0.941 105 K CB 0.960 33.442 32.500 -0.030 0.000 1.023 105 K HN 0.062 nan 8.250 nan 0.000 0.477 106 P HA -0.094 nan 4.420 nan 0.000 0.267 106 P C 0.504 177.778 177.300 -0.044 0.000 1.200 106 P CA -0.137 62.944 63.100 -0.031 0.000 0.772 106 P CB 0.577 32.293 31.700 0.026 0.000 0.855 107 I N 2.731 123.263 120.570 -0.064 0.000 2.163 107 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 107 I C 2.573 178.663 176.117 -0.044 0.000 1.081 107 I CA 2.133 63.390 61.300 -0.071 0.000 1.353 107 I CB -1.581 36.352 38.000 -0.112 0.000 1.054 107 I HN 0.436 nan 8.210 nan 0.000 0.407 108 S N -0.096 115.583 115.700 -0.035 0.000 2.440 108 S HA -0.243 4.226 4.470 -0.000 0.000 0.240 108 S C 1.475 176.066 174.600 -0.014 0.000 1.014 108 S CA 1.261 59.448 58.200 -0.022 0.000 0.980 108 S CB -0.553 62.638 63.200 -0.016 0.000 0.775 108 S HN 0.658 nan 8.310 nan 0.000 0.499 109 Q N 0.018 119.811 119.800 -0.013 0.000 2.155 109 Q HA 0.464 4.803 4.340 -0.000 0.000 0.273 109 Q C 0.802 176.796 176.000 -0.011 0.000 0.857 109 Q CA 0.139 55.938 55.803 -0.007 0.000 1.116 109 Q CB 0.933 29.671 28.738 0.000 0.000 1.209 109 Q HN 0.681 nan 8.270 nan 0.000 0.460 110 G N -0.407 108.383 108.800 -0.016 0.000 2.229 110 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.189 110 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.189 110 G C 0.399 175.286 174.900 -0.022 0.000 1.000 110 G CA -0.542 44.548 45.100 -0.015 0.000 0.663 110 G HN 0.492 nan 8.290 nan 0.000 0.493 111 G N 0.391 109.171 108.800 -0.034 0.000 2.442 111 G HA2 0.490 4.450 3.960 -0.000 0.000 0.249 111 G HA3 0.490 4.450 3.960 -0.000 0.000 0.249 111 G C -0.021 174.847 174.900 -0.053 0.000 1.263 111 G CA -0.104 44.968 45.100 -0.046 0.000 0.846 111 G HN 0.443 nan 8.290 nan 0.000 0.555 112 E N 1.243 121.417 120.200 -0.044 0.000 2.290 112 E HA 0.121 4.471 4.350 -0.000 0.000 0.277 112 E C 0.956 177.504 176.600 -0.086 0.000 1.035 112 E CA -0.635 55.742 56.400 -0.038 0.000 0.873 112 E CB 1.868 31.563 29.700 -0.008 0.000 1.029 112 E HN 0.205 nan 8.360 nan 0.000 0.419 113 V N 3.014 122.849 119.914 -0.132 0.000 2.358 113 V HA -0.239 3.880 4.120 -0.000 0.000 0.246 113 V C 0.820 176.666 176.094 -0.413 0.000 1.047 113 V CA 1.535 63.651 62.300 -0.307 0.000 1.035 113 V CB -0.430 31.120 31.823 -0.455 0.000 0.658 113 V HN 0.694 nan 8.190 nan 0.000 0.452 114 Y N -0.889 119.321 120.300 -0.149 0.000 2.658 114 Y HA 0.356 4.906 4.550 -0.000 0.000 0.276 114 Y C 0.498 176.233 175.900 -0.274 0.000 1.167 114 Y CA -0.871 56.982 58.100 -0.411 0.000 1.230 114 Y CB 0.143 38.400 38.460 -0.340 0.000 1.144 114 Y HN 0.154 nan 8.280 nan 0.000 0.529 115 D N 0.768 121.136 120.400 -0.054 0.000 2.422 115 D HA 0.105 4.744 4.640 -0.000 0.000 0.227 115 D C 1.009 177.310 176.300 0.002 0.000 1.190 115 D CA 0.191 54.185 54.000 -0.011 0.000 0.905 115 D CB 0.526 41.322 40.800 -0.007 0.000 1.034 115 D HN 0.280 nan 8.370 nan 0.000 0.507 116 M N 1.447 121.069 119.600 0.037 0.000 2.446 116 M HA -0.114 4.365 4.480 -0.000 0.000 0.263 116 M C 0.603 176.942 176.300 0.065 0.000 1.066 116 M CA 0.938 56.295 55.300 0.096 0.000 1.087 116 M CB 0.176 32.858 32.600 0.137 0.000 1.406 116 M HN 0.245 nan 8.290 nan 0.000 0.459 117 D N -0.543 119.882 120.400 0.040 0.000 2.348 117 D HA -0.046 4.594 4.640 -0.000 0.000 0.211 117 D C 1.465 177.781 176.300 0.027 0.000 0.998 117 D CA 0.697 54.717 54.000 0.033 0.000 0.873 117 D CB -0.149 40.665 40.800 0.023 0.000 0.925 117 D HN 0.263 nan 8.370 nan 0.000 0.524 118 N N -0.308 118.402 118.700 0.017 0.000 2.415 118 N HA 0.074 4.813 4.740 -0.000 0.000 0.176 118 N C -0.039 175.470 175.510 -0.002 0.000 1.042 118 N CA 0.173 53.221 53.050 -0.003 0.000 0.902 118 N CB 0.398 38.867 38.487 -0.029 0.000 0.986 118 N HN 0.034 nan 8.380 nan 0.000 0.447 119 I N 1.750 122.345 120.570 0.041 0.000 2.395 119 I HA 0.207 4.377 4.170 -0.000 0.000 0.289 119 I C -0.019 176.158 176.117 0.100 0.000 1.023 119 I CA -0.490 60.856 61.300 0.076 0.000 1.350 119 I CB 0.831 38.932 38.000 0.169 0.000 1.409 119 I HN -0.044 nan 8.210 nan 0.000 0.507 120 R N 5.675 126.248 120.500 0.122 0.000 2.494 120 R HA 0.443 4.783 4.340 -0.000 0.000 0.305 120 R C -1.055 175.336 176.300 0.152 0.000 0.959 120 R CA -0.992 55.201 56.100 0.154 0.000 0.864 120 R CB 1.614 32.036 30.300 0.203 0.000 1.159 120 R HN 0.305 nan 8.270 nan 0.000 0.446 121 V N 3.314 123.313 119.914 0.141 0.000 2.479 121 V HA 0.157 4.277 4.120 -0.000 0.000 0.281 121 V C 0.815 176.990 176.094 0.134 0.000 1.031 121 V CA 0.032 62.417 62.300 0.142 0.000 1.038 121 V CB 0.357 32.221 31.823 0.067 0.000 0.981 121 V HN 0.893 nan 8.190 nan 0.000 0.478 122 T N 0.786 115.433 114.554 0.155 0.000 2.908 122 T HA 0.629 4.979 4.350 -0.000 0.000 0.290 122 T C -0.035 174.773 174.700 0.180 0.000 1.034 122 T CA -0.556 61.614 62.100 0.118 0.000 1.010 122 T CB 1.746 70.608 68.868 -0.009 0.000 1.068 122 T HN 0.754 nan 8.240 nan 0.000 0.481 123 T N -0.436 114.182 114.554 0.107 0.000 2.910 123 T HA 0.363 4.713 4.350 -0.000 0.000 0.293 123 T C -1.790 172.923 174.700 0.022 0.000 1.015 123 T CA -1.576 60.504 62.100 -0.033 0.000 1.094 123 T CB 0.514 69.344 68.868 -0.064 0.000 0.968 123 T HN 0.268 nan 8.240 nan 0.000 0.521 124 P HA -0.167 nan 4.420 nan 0.000 0.216 124 P C 1.571 178.905 177.300 0.057 0.000 1.157 124 P CA 1.259 64.394 63.100 0.059 0.000 0.880 124 P CB 0.074 31.779 31.700 0.008 0.000 0.791 125 K N -0.659 119.750 120.400 0.015 0.000 2.097 125 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 125 K C 2.265 178.878 176.600 0.022 0.000 1.049 125 K CA 1.214 57.507 56.287 0.010 0.000 0.933 125 K CB -0.125 32.371 32.500 -0.006 0.000 0.717 125 K HN -0.169 nan 8.250 nan 0.000 0.442 126 R N 0.188 120.708 120.500 0.033 0.000 2.073 126 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 126 R C 2.155 178.488 176.300 0.056 0.000 1.120 126 R CA 1.739 57.857 56.100 0.030 0.000 0.967 126 R CB -0.758 29.557 30.300 0.026 0.000 0.862 126 R HN 0.405 nan 8.270 nan 0.000 0.436 127 H N -0.348 118.702 119.070 -0.033 0.000 2.387 127 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 127 H C 1.593 176.956 175.328 0.058 0.000 1.099 127 H CA 1.597 57.628 56.048 -0.028 0.000 1.315 127 H CB 0.227 30.018 29.762 0.049 0.000 1.380 127 H HN 0.140 nan 8.280 nan 0.000 0.513 128 I N 0.951 121.528 120.570 0.012 0.000 2.163 128 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 128 I C 1.853 177.970 176.117 -0.000 0.000 1.081 128 I CA 1.279 62.562 61.300 -0.028 0.000 1.353 128 I CB -0.921 37.065 38.000 -0.023 0.000 1.054 128 I HN 0.263 nan 8.210 nan 0.000 0.407 129 D N 1.299 121.697 120.400 -0.003 0.000 2.158 129 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 129 D C 2.216 178.500 176.300 -0.028 0.000 0.995 129 D CA 1.179 55.173 54.000 -0.011 0.000 0.846 129 D CB -0.301 40.494 40.800 -0.010 0.000 0.941 129 D HN 0.331 nan 8.370 nan 0.000 0.456 130 I N 0.183 120.715 120.570 -0.063 0.000 2.163 130 I HA -0.211 3.958 4.170 -0.000 0.000 0.243 130 I C 1.466 177.491 176.117 -0.153 0.000 1.085 130 I CA 1.034 62.250 61.300 -0.140 0.000 1.347 130 I CB -0.188 37.646 38.000 -0.277 0.000 1.044 130 I HN 0.144 nan 8.210 nan 0.000 0.408 131 H N 0.000 119.028 119.070 -0.070 0.000 2.539 131 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 131 H CA 0.000 56.017 56.048 -0.051 0.000 1.023 131 H CB 0.000 29.697 29.762 -0.109 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496