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 2tmy_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKRVLIVDDA AFMRMMLKDI ITKAGYEVAG EATNGREAVE KYKELKPDIV DATA SEQUENCE TMDITMPEMN GIDAIKEIMK IDPNAKIIVC SAMGQQAMVI EAIKAGAKDF DATA SEQUENCE IVKPFQPSRV VEALNKVS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 174.942 174.900 0.070 0.000 0.946 2 G CA 0.000 45.118 45.100 0.029 0.000 0.502 3 K N 0.436 120.871 120.400 0.058 0.000 2.477 3 K HA 0.247 4.569 4.320 0.003 0.000 0.208 3 K C 0.562 177.261 176.600 0.165 0.000 1.117 3 K CA -0.273 56.084 56.287 0.117 0.000 1.039 3 K CB 1.173 33.636 32.500 -0.060 0.000 0.937 3 K HN 0.244 nan 8.250 nan 0.000 0.570 4 R N 1.178 121.728 120.500 0.084 0.000 2.254 4 R HA 0.373 4.714 4.340 0.003 0.000 0.318 4 R C -0.344 175.978 176.300 0.037 0.000 1.031 4 R CA -0.357 55.772 56.100 0.048 0.000 0.905 4 R CB 1.545 31.846 30.300 0.002 0.000 1.050 4 R HN -0.251 nan 8.270 nan 0.000 0.456 5 V N 4.747 124.677 119.914 0.027 0.000 2.513 5 V HA 0.346 4.468 4.120 0.003 0.000 0.299 5 V C -0.602 175.488 176.094 -0.006 0.000 1.035 5 V CA -0.964 61.334 62.300 -0.002 0.000 0.889 5 V CB 1.843 33.646 31.823 -0.034 0.000 0.988 5 V HN 0.538 nan 8.190 nan 0.000 0.440 6 L N 6.157 127.383 121.223 0.005 0.000 2.287 6 L HA 0.637 4.979 4.340 0.003 0.000 0.287 6 L C -0.560 176.318 176.870 0.014 0.000 1.022 6 L CA 0.174 55.023 54.840 0.015 0.000 0.814 6 L CB 0.924 43.007 42.059 0.041 0.000 1.217 6 L HN 0.530 nan 8.230 nan 0.000 0.420 7 I N 5.987 126.559 120.570 0.003 0.000 2.342 7 I HA 0.345 4.517 4.170 0.003 0.000 0.291 7 I C -0.681 175.449 176.117 0.021 0.000 1.010 7 I CA -0.812 60.487 61.300 -0.002 0.000 1.308 7 I CB 1.521 39.512 38.000 -0.016 0.000 1.400 7 I HN 0.328 nan 8.210 nan 0.000 0.488 8 V N 5.264 125.196 119.914 0.029 0.000 2.376 8 V HA 0.524 4.646 4.120 0.003 0.000 0.287 8 V C -0.562 175.562 176.094 0.050 0.000 1.015 8 V CA -0.353 61.971 62.300 0.039 0.000 0.834 8 V CB 1.573 33.421 31.823 0.040 0.000 1.001 8 V HN 0.721 nan 8.190 nan 0.000 0.428 9 D N 2.718 123.150 120.400 0.053 0.000 2.747 9 D HA 0.112 4.754 4.640 0.003 0.000 0.218 9 D C 0.191 176.526 176.300 0.059 0.000 1.230 9 D CA -0.272 53.768 54.000 0.066 0.000 0.774 9 D CB 2.386 43.242 40.800 0.093 0.000 1.667 9 D HN 0.596 nan 8.370 nan 0.000 0.499 10 D N 1.040 121.473 120.400 0.055 0.000 2.224 10 D HA -0.004 4.638 4.640 0.003 0.000 0.205 10 D C 0.706 177.041 176.300 0.058 0.000 0.965 10 D CA -0.009 54.020 54.000 0.049 0.000 0.852 10 D CB -0.024 40.800 40.800 0.039 0.000 0.947 10 D HN 0.311 nan 8.370 nan 0.000 0.494 11 A N 0.768 123.632 122.820 0.074 0.000 2.410 11 A HA 0.515 4.837 4.320 0.003 0.000 0.292 11 A C 1.526 179.182 177.584 0.119 0.000 1.232 11 A CA 0.223 52.318 52.037 0.098 0.000 0.893 11 A CB 0.518 19.585 19.000 0.111 0.000 1.131 11 A HN 0.214 nan 8.150 nan 0.000 0.530 12 A N 2.864 125.755 122.820 0.118 0.000 1.908 12 A HA -0.140 4.182 4.320 0.003 0.000 0.218 12 A C 1.755 179.431 177.584 0.153 0.000 1.181 12 A CA 1.928 54.035 52.037 0.116 0.000 0.627 12 A CB -0.638 18.424 19.000 0.104 0.000 0.818 12 A HN 1.130 nan 8.150 nan 0.000 0.445 13 F N -0.354 119.618 119.950 0.036 0.000 2.293 13 F HA -0.096 4.433 4.527 0.004 0.000 0.300 13 F C 2.149 177.991 175.800 0.070 0.000 1.086 13 F CA 1.427 59.452 58.000 0.042 0.000 1.375 13 F CB -0.037 38.979 39.000 0.026 0.000 1.045 13 F HN 0.081 nan 8.300 nan 0.000 0.516 14 M N -0.361 119.337 119.600 0.164 0.000 2.236 14 M HA -0.075 4.407 4.480 0.003 0.000 0.266 14 M C 2.249 178.622 176.300 0.122 0.000 1.070 14 M CA 1.209 56.592 55.300 0.138 0.000 1.137 14 M CB -1.136 31.567 32.600 0.172 0.000 1.378 14 M HN 0.125 nan 8.290 nan 0.000 0.426 15 R N -0.240 120.304 120.500 0.074 0.000 2.083 15 R HA -0.143 4.199 4.340 0.003 0.000 0.237 15 R C 2.260 178.543 176.300 -0.029 0.000 1.137 15 R CA 1.621 57.741 56.100 0.034 0.000 0.951 15 R CB -0.264 30.058 30.300 0.037 0.000 0.851 15 R HN 0.318 nan 8.270 nan 0.000 0.434 16 M N -0.061 119.494 119.600 -0.076 0.000 2.067 16 M HA -0.219 4.263 4.480 0.003 0.000 0.260 16 M C 2.433 178.630 176.300 -0.171 0.000 1.069 16 M CA 1.617 56.842 55.300 -0.125 0.000 1.117 16 M CB -0.060 32.441 32.600 -0.165 0.000 1.334 16 M HN 0.208 nan 8.290 nan 0.000 0.407 17 M N -0.186 119.257 119.600 -0.262 0.000 2.082 17 M HA -0.270 4.212 4.480 0.003 0.000 0.258 17 M C 1.944 178.192 176.300 -0.087 0.000 1.069 17 M CA 1.665 56.854 55.300 -0.185 0.000 1.102 17 M CB -0.200 32.309 32.600 -0.152 0.000 1.336 17 M HN 0.311 nan 8.290 nan 0.000 0.404 18 L N 0.626 121.797 121.223 -0.086 0.000 2.083 18 L HA -0.211 4.131 4.340 0.003 0.000 0.209 18 L C 2.347 179.114 176.870 -0.172 0.000 1.083 18 L CA 1.892 56.584 54.840 -0.246 0.000 0.752 18 L CB -0.710 41.158 42.059 -0.318 0.000 0.899 18 L HN 0.296 nan 8.230 nan 0.000 0.433 19 K N -0.819 119.515 120.400 -0.110 0.000 2.057 19 K HA -0.199 4.123 4.320 0.003 0.000 0.207 19 K C 1.672 178.233 176.600 -0.064 0.000 1.049 19 K CA 1.719 57.960 56.287 -0.076 0.000 0.931 19 K CB -0.140 32.327 32.500 -0.054 0.000 0.714 19 K HN 0.303 nan 8.250 nan 0.000 0.440 20 D N 1.017 121.375 120.400 -0.071 0.000 2.092 20 D HA -0.178 4.464 4.640 0.003 0.000 0.193 20 D C 1.974 178.245 176.300 -0.048 0.000 0.994 20 D CA 1.464 55.432 54.000 -0.053 0.000 0.828 20 D CB -0.237 40.529 40.800 -0.057 0.000 0.963 20 D HN 0.288 nan 8.370 nan 0.000 0.450 21 I N 0.591 121.118 120.570 -0.073 0.000 2.113 21 I HA -0.242 3.930 4.170 0.003 0.000 0.238 21 I C 2.524 178.604 176.117 -0.062 0.000 1.070 21 I CA 0.747 62.002 61.300 -0.076 0.000 1.332 21 I CB -0.275 37.646 38.000 -0.132 0.000 1.044 21 I HN -0.038 nan 8.210 nan 0.000 0.402 22 I N 0.299 120.812 120.570 -0.094 0.000 2.113 22 I HA -0.405 3.767 4.170 0.003 0.000 0.242 22 I C 2.683 178.832 176.117 0.053 0.000 1.064 22 I CA 1.982 63.253 61.300 -0.049 0.000 1.320 22 I CB -0.549 37.403 38.000 -0.081 0.000 1.028 22 I HN 0.299 nan 8.210 nan 0.000 0.406 23 T N 0.336 114.901 114.554 0.019 0.000 2.684 23 T HA -0.205 4.147 4.350 0.003 0.000 0.267 23 T C 1.868 176.583 174.700 0.026 0.000 1.036 23 T CA 1.488 63.604 62.100 0.027 0.000 1.148 23 T CB -0.084 68.785 68.868 0.001 0.000 0.863 23 T HN 0.291 nan 8.240 nan 0.000 0.436 24 K N 0.875 121.283 120.400 0.014 0.000 2.147 24 K HA 0.071 4.393 4.320 0.003 0.000 0.205 24 K C 2.208 178.825 176.600 0.027 0.000 1.049 24 K CA 1.056 57.350 56.287 0.012 0.000 0.936 24 K CB -0.126 32.376 32.500 0.003 0.000 0.722 24 K HN 0.246 nan 8.250 nan 0.000 0.446 25 A N 0.525 123.381 122.820 0.061 0.000 2.235 25 A HA 0.145 4.467 4.320 0.003 0.000 0.208 25 A C 1.312 178.960 177.584 0.106 0.000 1.172 25 A CA 0.869 52.969 52.037 0.105 0.000 0.786 25 A CB -0.497 18.598 19.000 0.158 0.000 0.804 25 A HN 0.438 nan 8.150 nan 0.000 0.479 26 G N -2.660 106.168 108.800 0.047 0.000 2.141 26 G HA2 -0.287 3.675 3.960 0.003 0.000 0.242 26 G HA3 -0.287 3.675 3.960 0.003 0.000 0.242 26 G C 0.026 174.823 174.900 -0.171 0.000 0.982 26 G CA 0.422 45.480 45.100 -0.069 0.000 0.662 26 G HN 0.437 nan 8.290 nan 0.000 0.527 27 Y N 0.034 120.312 120.300 -0.037 0.000 2.418 27 Y HA 0.683 5.234 4.550 0.002 0.000 0.327 27 Y C 0.870 176.747 175.900 -0.037 0.000 1.309 27 Y CA -0.346 57.731 58.100 -0.038 0.000 1.423 27 Y CB 0.782 39.215 38.460 -0.044 0.000 1.423 27 Y HN 0.210 nan 8.280 nan 0.000 0.532 28 E N -0.306 119.989 120.200 0.158 0.000 2.293 28 E HA 0.498 4.850 4.350 0.003 0.000 0.270 28 E C -1.938 174.692 176.600 0.050 0.000 0.879 28 E CA -0.751 55.689 56.400 0.066 0.000 0.756 28 E CB 1.749 31.463 29.700 0.023 0.000 1.208 28 E HN 0.363 nan 8.360 nan 0.000 0.428 29 V N 4.221 124.147 119.914 0.020 0.000 2.372 29 V HA 0.168 4.290 4.120 0.003 0.000 0.261 29 V C 1.047 177.140 176.094 -0.001 0.000 1.055 29 V CA 0.467 62.768 62.300 0.003 0.000 0.930 29 V CB 0.367 32.185 31.823 -0.007 0.000 1.031 29 V HN 0.870 nan 8.190 nan 0.000 0.479 30 A N 4.147 126.964 122.820 -0.005 0.000 1.929 30 A HA 0.496 4.818 4.320 0.003 0.000 0.216 30 A C 1.198 178.775 177.584 -0.013 0.000 1.176 30 A CA 1.288 53.317 52.037 -0.014 0.000 0.628 30 A CB -0.118 18.865 19.000 -0.029 0.000 0.816 30 A HN 1.151 nan 8.150 nan 0.000 0.444 31 G N -1.817 106.978 108.800 -0.007 0.000 2.342 31 G HA2 0.504 4.466 3.960 0.003 0.000 0.297 31 G HA3 0.504 4.466 3.960 0.003 0.000 0.297 31 G C -1.849 173.054 174.900 0.004 0.000 1.313 31 G CA -0.677 44.422 45.100 -0.002 0.000 0.830 31 G HN 0.155 nan 8.290 nan 0.000 0.506 32 E N -0.976 119.230 120.200 0.010 0.000 2.293 32 E HA 0.657 5.009 4.350 0.003 0.000 0.270 32 E C -0.562 176.051 176.600 0.023 0.000 0.879 32 E CA -0.899 55.510 56.400 0.016 0.000 0.756 32 E CB 2.562 32.270 29.700 0.014 0.000 1.208 32 E HN 0.883 nan 8.360 nan 0.000 0.428 33 A N 0.462 123.300 122.820 0.029 0.000 2.498 33 A HA 0.547 4.869 4.320 0.003 0.000 0.298 33 A C 0.364 177.968 177.584 0.034 0.000 1.075 33 A CA -0.526 51.531 52.037 0.032 0.000 0.714 33 A CB 1.419 20.442 19.000 0.038 0.000 1.299 33 A HN 0.683 nan 8.150 nan 0.000 0.407 34 T N -2.005 112.568 114.554 0.032 0.000 3.014 34 T HA 0.244 4.596 4.350 0.003 0.000 0.250 34 T C 0.365 175.084 174.700 0.031 0.000 1.060 34 T CA 0.766 62.886 62.100 0.033 0.000 1.040 34 T CB -0.605 68.281 68.868 0.031 0.000 0.971 34 T HN 1.013 nan 8.240 nan 0.000 0.497 35 N N -0.999 117.719 118.700 0.029 0.000 2.853 35 N HA 0.531 5.273 4.740 0.003 0.000 0.258 35 N C 1.202 176.726 175.510 0.024 0.000 1.444 35 N CA -0.409 52.656 53.050 0.025 0.000 0.837 35 N CB 0.546 39.046 38.487 0.021 0.000 1.489 35 N HN -0.081 nan 8.380 nan 0.000 0.529 36 G N -0.056 108.755 108.800 0.018 0.000 2.476 36 G HA2 -0.306 3.656 3.960 0.003 0.000 0.218 36 G HA3 -0.306 3.656 3.960 0.003 0.000 0.218 36 G C 1.099 176.007 174.900 0.014 0.000 1.164 36 G CA 1.073 46.181 45.100 0.013 0.000 0.768 36 G HN 0.652 nan 8.290 nan 0.000 0.560 37 R N 0.313 120.822 120.500 0.015 0.000 2.066 37 R HA 0.086 4.428 4.340 0.003 0.000 0.232 37 R C 2.431 178.746 176.300 0.025 0.000 1.131 37 R CA 1.297 57.407 56.100 0.017 0.000 0.955 37 R CB -0.559 29.750 30.300 0.014 0.000 0.851 37 R HN 0.400 nan 8.270 nan 0.000 0.432 38 E N 0.841 121.057 120.200 0.027 0.000 2.049 38 E HA -0.261 4.091 4.350 0.003 0.000 0.198 38 E C 2.168 178.795 176.600 0.045 0.000 1.007 38 E CA 1.506 57.925 56.400 0.032 0.000 0.809 38 E CB -0.187 29.531 29.700 0.030 0.000 0.749 38 E HN 0.425 nan 8.360 nan 0.000 0.450 39 A N 0.350 123.198 122.820 0.047 0.000 1.927 39 A HA -0.245 4.077 4.320 0.003 0.000 0.220 39 A C 2.439 180.081 177.584 0.097 0.000 1.185 39 A CA 1.913 53.991 52.037 0.069 0.000 0.639 39 A CB -0.886 18.145 19.000 0.052 0.000 0.820 39 A HN 0.203 nan 8.150 nan 0.000 0.451 40 V N 0.194 120.145 119.914 0.061 0.000 2.295 40 V HA -0.241 3.881 4.120 0.003 0.000 0.246 40 V C 2.664 178.821 176.094 0.105 0.000 1.049 40 V CA 2.187 64.525 62.300 0.064 0.000 1.024 40 V CB -0.721 31.115 31.823 0.020 0.000 0.648 40 V HN 0.743 nan 8.190 nan 0.000 0.447 41 E N 0.919 121.162 120.200 0.071 0.000 2.058 41 E HA -0.258 4.094 4.350 0.003 0.000 0.194 41 E C 2.177 178.819 176.600 0.071 0.000 0.997 41 E CA 1.599 58.036 56.400 0.062 0.000 0.801 41 E CB -0.107 29.617 29.700 0.040 0.000 0.746 41 E HN 0.586 nan 8.360 nan 0.000 0.450 42 K N -0.619 119.824 120.400 0.073 0.000 2.288 42 K HA -0.137 4.185 4.320 0.003 0.000 0.201 42 K C 2.147 178.786 176.600 0.065 0.000 1.048 42 K CA 0.771 57.091 56.287 0.055 0.000 0.956 42 K CB -0.252 32.273 32.500 0.041 0.000 0.746 42 K HN 0.205 nan 8.250 nan 0.000 0.461 43 Y N 2.517 122.820 120.300 0.004 0.000 2.200 43 Y HA -0.164 4.387 4.550 0.001 0.000 0.290 43 Y C 1.936 177.839 175.900 0.004 0.000 1.137 43 Y CA 1.508 59.610 58.100 0.004 0.000 1.163 43 Y CB 0.150 38.613 38.460 0.004 0.000 0.988 43 Y HN -0.130 nan 8.280 nan 0.000 0.518 44 K N 0.176 120.698 120.400 0.204 0.000 2.097 44 K HA -0.204 4.118 4.320 0.003 0.000 0.206 44 K C 1.920 178.528 176.600 0.013 0.000 1.049 44 K CA 1.884 58.243 56.287 0.119 0.000 0.933 44 K CB -0.188 32.375 32.500 0.104 0.000 0.717 44 K HN 0.642 nan 8.250 nan 0.000 0.442 45 E N 0.579 120.782 120.200 0.004 0.000 2.152 45 E HA -0.119 4.233 4.350 0.003 0.000 0.192 45 E C 1.758 178.326 176.600 -0.055 0.000 0.983 45 E CA 0.828 57.217 56.400 -0.018 0.000 0.818 45 E CB -0.077 29.621 29.700 -0.003 0.000 0.758 45 E HN 0.225 nan 8.360 nan 0.000 0.467 46 L N 0.321 121.485 121.223 -0.097 0.000 2.575 46 L HA 0.193 4.535 4.340 0.003 0.000 0.228 46 L C 0.031 176.782 176.870 -0.198 0.000 1.075 46 L CA -0.249 54.519 54.840 -0.120 0.000 0.867 46 L CB -0.073 41.927 42.059 -0.099 0.000 1.097 46 L HN -0.044 nan 8.230 nan 0.000 0.485 47 K N -0.041 120.151 120.400 -0.346 0.000 3.689 47 K HA -0.159 4.163 4.320 0.003 0.000 0.276 47 K C -2.401 173.980 176.600 -0.366 0.000 0.932 47 K CA -0.227 55.783 56.287 -0.462 0.000 0.758 47 K CB -1.755 30.606 32.500 -0.230 0.000 1.500 47 K HN 0.211 nan 8.250 nan 0.000 0.448 48 P HA 0.040 nan 4.420 nan 0.000 0.274 48 P C 0.275 177.499 177.300 -0.126 0.000 1.256 48 P CA -0.251 62.729 63.100 -0.200 0.000 0.795 48 P CB 0.621 32.242 31.700 -0.131 0.000 1.038 49 D N -0.223 120.156 120.400 -0.034 0.000 2.120 49 D HA 0.039 4.681 4.640 0.003 0.000 0.202 49 D C 0.854 177.182 176.300 0.048 0.000 0.972 49 D CA 1.465 55.474 54.000 0.015 0.000 0.837 49 D CB 0.208 41.034 40.800 0.044 0.000 0.989 49 D HN 0.318 nan 8.370 nan 0.000 0.469 50 I N -0.025 120.571 120.570 0.042 0.000 2.892 50 I HA 0.255 4.427 4.170 0.003 0.000 0.306 50 I C -0.725 175.429 176.117 0.061 0.000 1.078 50 I CA -0.903 60.422 61.300 0.041 0.000 1.032 50 I CB 3.148 41.136 38.000 -0.021 0.000 1.229 50 I HN -0.387 nan 8.210 nan 0.000 0.435 51 V N 1.742 121.698 119.914 0.070 0.000 2.531 51 V HA 0.465 4.587 4.120 0.003 0.000 0.301 51 V C -0.264 175.843 176.094 0.022 0.000 1.034 51 V CA -0.594 61.751 62.300 0.075 0.000 0.865 51 V CB 2.028 33.930 31.823 0.130 0.000 0.995 51 V HN 0.842 nan 8.190 nan 0.000 0.424 52 T N 3.138 117.694 114.554 0.004 0.000 2.771 52 T HA 0.780 5.132 4.350 0.003 0.000 0.281 52 T C -0.705 174.004 174.700 0.016 0.000 0.982 52 T CA -0.556 61.536 62.100 -0.014 0.000 0.978 52 T CB 1.163 69.993 68.868 -0.063 0.000 0.930 52 T HN 0.614 nan 8.240 nan 0.000 0.447 53 M N 3.857 123.475 119.600 0.029 0.000 2.197 53 M HA 0.440 4.922 4.480 0.003 0.000 0.301 53 M C -1.200 175.135 176.300 0.058 0.000 0.987 53 M CA -0.440 54.884 55.300 0.040 0.000 0.921 53 M CB 1.673 34.290 32.600 0.030 0.000 1.569 53 M HN 0.686 nan 8.290 nan 0.000 0.431 54 D N 4.456 124.895 120.400 0.064 0.000 2.348 54 D HA 0.241 4.883 4.640 0.003 0.000 0.253 54 D C 0.480 176.813 176.300 0.055 0.000 1.161 54 D CA 0.104 54.149 54.000 0.076 0.000 0.876 54 D CB 0.606 41.455 40.800 0.082 0.000 1.160 54 D HN 0.677 nan 8.370 nan 0.000 0.459 55 I N 0.734 121.337 120.570 0.055 0.000 4.102 55 I HA 0.132 4.304 4.170 0.003 0.000 0.325 55 I C 1.348 177.483 176.117 0.029 0.000 1.471 55 I CA -0.248 61.073 61.300 0.036 0.000 1.133 55 I CB -0.002 38.016 38.000 0.029 0.000 1.184 55 I HN 0.336 nan 8.210 nan 0.000 0.451 56 T N 0.290 114.866 114.554 0.036 0.000 2.665 56 T HA -0.090 4.262 4.350 0.003 0.000 0.268 56 T C 0.863 175.572 174.700 0.015 0.000 1.035 56 T CA 1.283 63.398 62.100 0.025 0.000 1.151 56 T CB -0.499 68.384 68.868 0.024 0.000 0.862 56 T HN 0.359 nan 8.240 nan 0.000 0.438 57 M N 3.043 122.653 119.600 0.016 0.000 2.111 57 M HA 0.331 4.813 4.480 0.003 0.000 0.351 57 M C -1.857 174.449 176.300 0.009 0.000 1.214 57 M CA -2.324 52.983 55.300 0.011 0.000 1.120 57 M CB 2.073 34.680 32.600 0.012 0.000 1.443 57 M HN 0.014 nan 8.290 nan 0.000 0.429 58 P HA -0.190 nan 4.420 nan 0.000 0.222 58 P C 0.595 177.896 177.300 0.002 0.000 1.147 58 P CA 1.205 64.305 63.100 0.002 0.000 0.790 58 P CB -0.116 31.583 31.700 -0.003 0.000 0.780 59 E N -0.560 119.642 120.200 0.003 0.000 2.472 59 E HA -0.105 4.247 4.350 0.003 0.000 0.200 59 E C 1.616 178.219 176.600 0.005 0.000 1.046 59 E CA 0.717 57.118 56.400 0.003 0.000 0.871 59 E CB -0.794 28.907 29.700 0.003 0.000 0.806 59 E HN 0.327 nan 8.360 nan 0.000 0.533 60 M N 0.458 120.062 119.600 0.007 0.000 2.502 60 M HA 0.054 4.536 4.480 0.003 0.000 0.243 60 M C 0.020 176.325 176.300 0.007 0.000 1.130 60 M CA 0.016 55.321 55.300 0.009 0.000 1.055 60 M CB 0.117 32.725 32.600 0.014 0.000 1.457 60 M HN -0.085 nan 8.290 nan 0.000 0.488 61 N N 0.296 118.998 118.700 0.004 0.000 2.725 61 N HA -0.158 4.584 4.740 0.003 0.000 0.249 61 N C 0.639 176.149 175.510 0.000 0.000 1.103 61 N CA 0.771 53.821 53.050 0.001 0.000 0.707 61 N CB -1.272 37.215 38.487 -0.000 0.000 1.043 61 N HN 0.546 nan 8.380 nan 0.000 0.553 62 G N 0.055 108.858 108.800 0.004 0.000 2.450 62 G HA2 -0.201 3.761 3.960 0.003 0.000 0.220 62 G HA3 -0.201 3.761 3.960 0.003 0.000 0.220 62 G C 1.584 176.482 174.900 -0.003 0.000 1.130 62 G CA 0.992 46.095 45.100 0.005 0.000 0.760 62 G HN 0.518 nan 8.290 nan 0.000 0.557 63 I N 1.115 121.682 120.570 -0.005 0.000 2.361 63 I HA -0.110 4.062 4.170 0.003 0.000 0.251 63 I C 2.181 178.288 176.117 -0.016 0.000 1.133 63 I CA 1.524 62.818 61.300 -0.011 0.000 1.413 63 I CB -0.616 37.376 38.000 -0.012 0.000 1.073 63 I HN 0.143 nan 8.210 nan 0.000 0.424 64 D N 1.061 121.452 120.400 -0.014 0.000 2.224 64 D HA -0.054 4.588 4.640 0.003 0.000 0.205 64 D C 2.182 178.468 176.300 -0.024 0.000 0.965 64 D CA 1.091 55.081 54.000 -0.017 0.000 0.852 64 D CB 0.283 41.076 40.800 -0.012 0.000 0.947 64 D HN 0.257 nan 8.370 nan 0.000 0.494 65 A N 0.098 122.904 122.820 -0.022 0.000 1.930 65 A HA -0.065 4.257 4.320 0.003 0.000 0.217 65 A C 2.296 179.847 177.584 -0.056 0.000 1.175 65 A CA 0.686 52.704 52.037 -0.032 0.000 0.627 65 A CB -0.637 18.352 19.000 -0.019 0.000 0.815 65 A HN 0.318 nan 8.150 nan 0.000 0.443 66 I N -0.123 120.418 120.570 -0.047 0.000 2.118 66 I HA -0.343 3.829 4.170 0.003 0.000 0.241 66 I C 2.464 178.535 176.117 -0.076 0.000 1.070 66 I CA 1.863 63.126 61.300 -0.061 0.000 1.327 66 I CB -0.350 37.628 38.000 -0.037 0.000 1.034 66 I HN 0.344 nan 8.210 nan 0.000 0.405 67 K N 0.202 120.570 120.400 -0.054 0.000 2.057 67 K HA -0.185 4.137 4.320 0.003 0.000 0.207 67 K C 2.072 178.636 176.600 -0.061 0.000 1.049 67 K CA 1.114 57.370 56.287 -0.050 0.000 0.931 67 K CB -0.202 32.278 32.500 -0.034 0.000 0.714 67 K HN 0.229 nan 8.250 nan 0.000 0.440 68 E N 1.110 121.274 120.200 -0.061 0.000 2.085 68 E HA -0.151 4.201 4.350 0.003 0.000 0.194 68 E C 2.019 178.560 176.600 -0.099 0.000 0.994 68 E CA 1.095 57.459 56.400 -0.061 0.000 0.801 68 E CB -0.220 29.453 29.700 -0.045 0.000 0.743 68 E HN 0.342 nan 8.360 nan 0.000 0.453 69 I N 0.418 120.892 120.570 -0.161 0.000 2.394 69 I HA -0.237 3.935 4.170 0.003 0.000 0.251 69 I C 2.354 178.319 176.117 -0.254 0.000 1.136 69 I CA 0.636 61.753 61.300 -0.305 0.000 1.425 69 I CB -0.168 37.533 38.000 -0.499 0.000 1.079 69 I HN 0.088 nan 8.210 nan 0.000 0.425 70 M N 0.336 119.842 119.600 -0.157 0.000 2.229 70 M HA -0.169 4.313 4.480 0.003 0.000 0.264 70 M C 2.188 178.450 176.300 -0.064 0.000 1.063 70 M CA 1.707 56.947 55.300 -0.099 0.000 1.114 70 M CB -0.835 31.726 32.600 -0.066 0.000 1.387 70 M HN 0.160 nan 8.290 nan 0.000 0.420 71 K N 0.457 120.822 120.400 -0.058 0.000 2.032 71 K HA -0.081 4.241 4.320 0.003 0.000 0.209 71 K C 1.890 178.476 176.600 -0.023 0.000 1.048 71 K CA 1.230 57.498 56.287 -0.033 0.000 0.927 71 K CB -0.226 32.257 32.500 -0.029 0.000 0.712 71 K HN 0.293 nan 8.250 nan 0.000 0.441 72 I N 0.316 120.865 120.570 -0.036 0.000 2.394 72 I HA -0.154 4.018 4.170 0.003 0.000 0.251 72 I C 0.318 176.456 176.117 0.036 0.000 1.136 72 I CA 0.835 62.136 61.300 0.001 0.000 1.425 72 I CB -0.129 37.869 38.000 -0.004 0.000 1.079 72 I HN 0.190 nan 8.210 nan 0.000 0.425 73 D N 0.282 120.681 120.400 -0.001 0.000 2.318 73 D HA 0.163 4.805 4.640 0.003 0.000 0.233 73 D C -2.291 174.012 176.300 0.005 0.000 1.348 73 D CA -1.585 52.446 54.000 0.051 0.000 0.983 73 D CB 1.421 42.334 40.800 0.189 0.000 1.416 73 D HN -0.171 nan 8.370 nan 0.000 0.558 74 P HA 0.140 nan 4.420 nan 0.000 0.252 74 P C -0.031 177.277 177.300 0.014 0.000 1.265 74 P CA 0.392 63.493 63.100 0.001 0.000 0.775 74 P CB -0.043 31.660 31.700 0.004 0.000 1.128 75 N N -0.803 117.918 118.700 0.034 0.000 2.177 75 N HA 0.202 4.944 4.740 0.003 0.000 0.218 75 N C 0.250 175.800 175.510 0.067 0.000 1.182 75 N CA -0.316 52.761 53.050 0.046 0.000 0.882 75 N CB 0.327 38.846 38.487 0.054 0.000 1.052 75 N HN 0.003 nan 8.380 nan 0.000 0.519 76 A N 1.559 124.418 122.820 0.065 0.000 2.498 76 A HA 0.136 4.458 4.320 0.003 0.000 0.239 76 A C 0.005 177.626 177.584 0.063 0.000 1.068 76 A CA 0.266 52.362 52.037 0.098 0.000 0.766 76 A CB 0.287 19.268 19.000 -0.033 0.000 1.003 76 A HN 0.112 nan 8.150 nan 0.000 0.497 77 K N 3.095 123.549 120.400 0.089 0.000 2.339 77 K HA 0.569 4.891 4.320 0.003 0.000 0.264 77 K C -1.296 175.333 176.600 0.048 0.000 0.986 77 K CA -0.011 56.307 56.287 0.053 0.000 0.866 77 K CB 1.390 33.917 32.500 0.045 0.000 1.103 77 K HN 0.585 nan 8.250 nan 0.000 0.441 78 I N 4.692 125.277 120.570 0.026 0.000 2.466 78 I HA 0.404 4.576 4.170 0.003 0.000 0.289 78 I C -0.113 176.016 176.117 0.019 0.000 1.026 78 I CA -0.950 60.362 61.300 0.020 0.000 1.078 78 I CB 1.569 39.571 38.000 0.004 0.000 1.249 78 I HN 0.401 nan 8.210 nan 0.000 0.429 79 I N 6.100 126.676 120.570 0.011 0.000 2.437 79 I HA 0.444 4.616 4.170 0.003 0.000 0.298 79 I C -0.333 175.810 176.117 0.043 0.000 0.984 79 I CA -0.919 60.390 61.300 0.016 0.000 1.214 79 I CB 2.360 40.340 38.000 -0.033 0.000 1.365 79 I HN 0.192 nan 8.210 nan 0.000 0.469 80 V N 4.896 124.867 119.914 0.094 0.000 2.513 80 V HA 0.324 4.446 4.120 0.003 0.000 0.299 80 V C -0.403 175.783 176.094 0.153 0.000 1.035 80 V CA -0.427 61.939 62.300 0.110 0.000 0.889 80 V CB 1.878 33.766 31.823 0.110 0.000 0.988 80 V HN 0.899 nan 8.190 nan 0.000 0.440 81 C N 4.759 124.143 119.300 0.140 0.000 2.307 81 C HA 0.840 5.301 4.460 0.003 0.000 0.340 81 C C 0.610 175.695 174.990 0.158 0.000 1.275 81 C CA -0.752 58.380 59.018 0.191 0.000 1.811 81 C CB -0.511 27.390 27.740 0.269 0.000 2.372 81 C HN 0.943 nan 8.230 nan 0.000 0.531 82 S N 1.849 117.654 115.700 0.174 0.000 2.740 82 S HA 0.958 5.430 4.470 0.003 0.000 0.300 82 S C -0.590 174.068 174.600 0.096 0.000 1.147 82 S CA -0.448 57.823 58.200 0.117 0.000 0.871 82 S CB 1.510 64.774 63.200 0.107 0.000 1.173 82 S HN 1.313 nan 8.310 nan 0.000 0.510 83 A N 0.505 123.359 122.820 0.056 0.000 2.344 83 A HA 0.775 5.097 4.320 0.003 0.000 0.307 83 A C -0.022 177.585 177.584 0.039 0.000 1.151 83 A CA -1.162 50.895 52.037 0.033 0.000 0.842 83 A CB 0.608 19.613 19.000 0.008 0.000 1.350 83 A HN 0.863 nan 8.150 nan 0.000 0.459 84 M N 0.811 120.428 119.600 0.028 0.000 2.260 84 M HA 0.300 4.782 4.480 0.003 0.000 0.348 84 M C 1.262 177.571 176.300 0.015 0.000 1.342 84 M CA 1.944 57.261 55.300 0.029 0.000 1.040 84 M CB -0.137 32.476 32.600 0.022 0.000 1.810 84 M HN 1.493 nan 8.290 nan 0.000 0.453 85 G N 2.463 111.271 108.800 0.012 0.000 2.132 85 G HA2 -0.238 3.724 3.960 0.003 0.000 0.234 85 G HA3 -0.238 3.724 3.960 0.003 0.000 0.234 85 G C 0.251 175.143 174.900 -0.013 0.000 0.989 85 G CA -0.106 44.993 45.100 -0.002 0.000 0.676 85 G HN 0.785 nan 8.290 nan 0.000 0.522 86 Q N -0.274 119.515 119.800 -0.018 0.000 2.201 86 Q HA 0.140 4.482 4.340 0.003 0.000 0.236 86 Q C 2.068 178.023 176.000 -0.075 0.000 0.857 86 Q CA -0.084 55.698 55.803 -0.034 0.000 1.025 86 Q CB 0.142 28.870 28.738 -0.017 0.000 1.124 86 Q HN 0.714 nan 8.270 nan 0.000 0.473 87 Q N 0.374 120.120 119.800 -0.089 0.000 2.173 87 Q HA -0.246 4.096 4.340 0.003 0.000 0.208 87 Q C 1.910 177.829 176.000 -0.135 0.000 0.989 87 Q CA 1.795 57.512 55.803 -0.143 0.000 0.872 87 Q CB -0.393 28.282 28.738 -0.105 0.000 0.909 87 Q HN 0.421 nan 8.270 nan 0.000 0.420 88 A N 1.718 124.487 122.820 -0.086 0.000 1.902 88 A HA -0.156 4.166 4.320 0.003 0.000 0.217 88 A C 2.276 179.817 177.584 -0.071 0.000 1.181 88 A CA 1.642 53.638 52.037 -0.069 0.000 0.623 88 A CB -0.459 18.513 19.000 -0.047 0.000 0.818 88 A HN 0.296 nan 8.150 nan 0.000 0.443 89 M N -0.555 119.005 119.600 -0.067 0.000 2.086 89 M HA -0.103 4.379 4.480 0.003 0.000 0.261 89 M C 2.180 178.432 176.300 -0.080 0.000 1.067 89 M CA 1.362 56.628 55.300 -0.057 0.000 1.116 89 M CB -1.246 31.331 32.600 -0.040 0.000 1.348 89 M HN 0.197 nan 8.290 nan 0.000 0.407 90 V N 1.523 121.357 119.914 -0.133 0.000 2.278 90 V HA -0.288 3.834 4.120 0.003 0.000 0.251 90 V C 2.492 178.479 176.094 -0.178 0.000 1.062 90 V CA 1.949 64.122 62.300 -0.212 0.000 1.038 90 V CB -0.674 30.864 31.823 -0.474 0.000 0.646 90 V HN 0.414 nan 8.190 nan 0.000 0.447 91 I N -0.497 119.977 120.570 -0.160 0.000 2.226 91 I HA -0.221 3.951 4.170 0.003 0.000 0.245 91 I C 2.548 178.624 176.117 -0.068 0.000 1.100 91 I CA 1.437 62.671 61.300 -0.110 0.000 1.374 91 I CB -0.422 37.523 38.000 -0.092 0.000 1.057 91 I HN 0.317 nan 8.210 nan 0.000 0.413 92 E N 0.983 121.148 120.200 -0.060 0.000 2.150 92 E HA -0.136 4.216 4.350 0.003 0.000 0.193 92 E C 2.176 178.757 176.600 -0.033 0.000 0.985 92 E CA 1.321 57.697 56.400 -0.040 0.000 0.814 92 E CB -0.200 29.480 29.700 -0.033 0.000 0.752 92 E HN 0.465 nan 8.360 nan 0.000 0.466 93 A N -0.041 122.758 122.820 -0.036 0.000 1.898 93 A HA -0.088 4.234 4.320 0.003 0.000 0.214 93 A C 2.043 179.620 177.584 -0.013 0.000 1.183 93 A CA 0.823 52.847 52.037 -0.020 0.000 0.622 93 A CB -0.360 18.634 19.000 -0.011 0.000 0.824 93 A HN 0.180 nan 8.150 nan 0.000 0.444 94 I N 0.230 120.787 120.570 -0.022 0.000 2.226 94 I HA -0.192 3.980 4.170 0.003 0.000 0.245 94 I C 2.302 178.413 176.117 -0.009 0.000 1.100 94 I CA 1.388 62.684 61.300 -0.006 0.000 1.374 94 I CB -0.330 37.663 38.000 -0.012 0.000 1.057 94 I HN 0.229 nan 8.210 nan 0.000 0.413 95 K N 0.093 120.481 120.400 -0.019 0.000 2.074 95 K HA -0.145 4.177 4.320 0.003 0.000 0.209 95 K C 1.847 178.439 176.600 -0.014 0.000 1.048 95 K CA 1.627 57.904 56.287 -0.016 0.000 0.926 95 K CB -0.289 32.199 32.500 -0.021 0.000 0.713 95 K HN 0.350 nan 8.250 nan 0.000 0.444 96 A N -0.347 122.464 122.820 -0.015 0.000 2.238 96 A HA 0.166 4.488 4.320 0.003 0.000 0.208 96 A C 1.262 178.836 177.584 -0.017 0.000 1.177 96 A CA 1.109 53.136 52.037 -0.017 0.000 0.804 96 A CB -0.008 18.980 19.000 -0.020 0.000 0.823 96 A HN 0.488 nan 8.150 nan 0.000 0.482 97 G N -2.271 106.522 108.800 -0.010 0.000 2.336 97 G HA2 0.190 4.152 3.960 0.003 0.000 0.194 97 G HA3 0.190 4.152 3.960 0.003 0.000 0.194 97 G C 0.472 175.372 174.900 -0.001 0.000 0.999 97 G CA -0.058 45.037 45.100 -0.008 0.000 0.669 97 G HN 1.432 nan 8.290 nan 0.000 0.482 98 A N 0.744 123.566 122.820 0.004 0.000 2.498 98 A HA 0.568 4.890 4.320 0.003 0.000 0.239 98 A C 1.353 178.958 177.584 0.035 0.000 1.068 98 A CA 1.061 53.110 52.037 0.020 0.000 0.766 98 A CB 0.324 19.343 19.000 0.032 0.000 1.003 98 A HN 0.298 nan 8.150 nan 0.000 0.497 99 K N 0.342 120.766 120.400 0.039 0.000 2.314 99 K HA 0.095 4.417 4.320 0.003 0.000 0.198 99 K C -0.304 176.338 176.600 0.071 0.000 1.045 99 K CA 0.667 56.981 56.287 0.044 0.000 0.988 99 K CB 0.172 32.690 32.500 0.028 0.000 0.783 99 K HN 0.824 nan 8.250 nan 0.000 0.484 100 D N -0.946 119.512 120.400 0.097 0.000 2.738 100 D HA 0.333 4.975 4.640 0.003 0.000 0.308 100 D C -1.826 174.612 176.300 0.229 0.000 1.311 100 D CA -0.719 53.365 54.000 0.140 0.000 0.799 100 D CB 1.133 41.941 40.800 0.014 0.000 1.332 100 D HN -0.107 nan 8.370 nan 0.000 0.441 101 F N 0.188 120.137 119.950 -0.002 0.000 2.619 101 F HA 0.689 5.217 4.527 0.002 0.000 0.308 101 F C -1.375 174.435 175.800 0.017 0.000 1.097 101 F CA -1.068 56.937 58.000 0.008 0.000 0.953 101 F CB 0.915 39.923 39.000 0.012 0.000 1.287 101 F HN 0.329 nan 8.300 nan 0.000 0.446 102 I N 0.951 121.486 120.570 -0.059 0.000 2.910 102 I HA 0.895 5.067 4.170 0.003 0.000 0.310 102 I C -1.478 174.740 176.117 0.168 0.000 1.043 102 I CA -1.369 59.892 61.300 -0.066 0.000 1.053 102 I CB 1.817 39.809 38.000 -0.014 0.000 1.242 102 I HN 0.540 nan 8.210 nan 0.000 0.452 103 V N 2.625 122.631 119.914 0.153 0.000 2.680 103 V HA 0.426 4.548 4.120 0.003 0.000 0.309 103 V C -0.091 176.069 176.094 0.110 0.000 1.052 103 V CA -0.815 61.587 62.300 0.169 0.000 0.908 103 V CB 2.081 34.006 31.823 0.170 0.000 1.001 103 V HN 0.696 nan 8.190 nan 0.000 0.431 104 K N 4.508 124.915 120.400 0.012 0.000 2.143 104 K HA 0.522 4.844 4.320 0.003 0.000 0.272 104 K C -2.534 174.010 176.600 -0.093 0.000 1.001 104 K CA -1.445 54.740 56.287 -0.170 0.000 0.915 104 K CB 1.135 33.480 32.500 -0.260 0.000 1.047 104 K HN 0.443 nan 8.250 nan 0.000 0.458 105 P HA 0.158 nan 4.420 nan 0.000 0.284 105 P C -0.821 176.412 177.300 -0.112 0.000 1.253 105 P CA -0.496 62.469 63.100 -0.226 0.000 0.800 105 P CB 0.415 32.039 31.700 -0.126 0.000 0.961 106 F N 0.413 120.368 119.950 0.008 0.000 2.602 106 F HA 0.093 4.622 4.527 0.004 0.000 0.367 106 F C 1.412 177.205 175.800 -0.013 0.000 1.126 106 F CA 0.487 58.480 58.000 -0.011 0.000 1.321 106 F CB -0.341 38.644 39.000 -0.024 0.000 1.094 106 F HN 0.259 nan 8.300 nan 0.000 0.594 107 Q N 4.621 124.531 119.800 0.183 0.000 2.456 107 Q HA 0.225 4.567 4.340 0.003 0.000 0.252 107 Q C -1.732 174.300 176.000 0.053 0.000 1.042 107 Q CA -1.826 54.030 55.803 0.088 0.000 0.766 107 Q CB 1.597 30.363 28.738 0.047 0.000 1.196 107 Q HN 0.271 nan 8.270 nan 0.000 0.504 108 P HA -0.406 nan 4.420 nan 0.000 0.225 108 P C 1.463 178.752 177.300 -0.019 0.000 1.154 108 P CA 2.016 65.117 63.100 0.003 0.000 0.933 108 P CB 0.128 31.834 31.700 0.010 0.000 0.790 109 S N -0.908 114.788 115.700 -0.007 0.000 2.365 109 S HA -0.250 4.221 4.470 0.003 0.000 0.225 109 S C 2.038 176.618 174.600 -0.033 0.000 1.039 109 S CA 1.338 59.529 58.200 -0.014 0.000 1.033 109 S CB -0.660 62.537 63.200 -0.006 0.000 0.887 109 S HN 0.006 nan 8.310 nan 0.000 0.447 110 R N 0.477 120.957 120.500 -0.034 0.000 2.081 110 R HA 0.009 4.351 4.340 0.003 0.000 0.235 110 R C 2.439 178.682 176.300 -0.096 0.000 1.131 110 R CA 1.428 57.490 56.100 -0.063 0.000 0.960 110 R CB -1.299 28.967 30.300 -0.057 0.000 0.856 110 R HN 0.479 nan 8.270 nan 0.000 0.436 111 V N 0.909 120.763 119.914 -0.099 0.000 2.358 111 V HA -0.171 3.951 4.120 0.003 0.000 0.246 111 V C 2.603 178.598 176.094 -0.165 0.000 1.047 111 V CA 1.385 63.587 62.300 -0.163 0.000 1.035 111 V CB -0.498 31.193 31.823 -0.220 0.000 0.658 111 V HN 0.021 nan 8.190 nan 0.000 0.452 112 V N 0.026 119.872 119.914 -0.112 0.000 2.343 112 V HA -0.308 3.814 4.120 0.003 0.000 0.247 112 V C 2.465 178.522 176.094 -0.063 0.000 1.051 112 V CA 2.400 64.656 62.300 -0.075 0.000 1.036 112 V CB -0.536 31.278 31.823 -0.015 0.000 0.654 112 V HN 0.662 nan 8.190 nan 0.000 0.451 113 E N 0.081 120.244 120.200 -0.062 0.000 2.051 113 E HA -0.229 4.123 4.350 0.003 0.000 0.192 113 E C 2.288 178.843 176.600 -0.076 0.000 0.991 113 E CA 1.366 57.734 56.400 -0.053 0.000 0.799 113 E CB -0.270 29.398 29.700 -0.052 0.000 0.748 113 E HN 0.547 nan 8.360 nan 0.000 0.449 114 A N 1.305 124.056 122.820 -0.115 0.000 1.873 114 A HA -0.231 4.091 4.320 0.003 0.000 0.218 114 A C 2.250 179.755 177.584 -0.132 0.000 1.193 114 A CA 1.661 53.619 52.037 -0.131 0.000 0.629 114 A CB -0.975 17.926 19.000 -0.165 0.000 0.826 114 A HN 0.335 nan 8.150 nan 0.000 0.447 115 L N -0.653 120.450 121.223 -0.200 0.000 1.989 115 L HA -0.267 4.075 4.340 0.003 0.000 0.211 115 L C 2.544 179.319 176.870 -0.158 0.000 1.071 115 L CA 1.708 56.359 54.840 -0.316 0.000 0.749 115 L CB -0.801 40.861 42.059 -0.662 0.000 0.890 115 L HN 0.404 nan 8.230 nan 0.000 0.431 116 N N 0.249 118.925 118.700 -0.040 0.000 2.043 116 N HA -0.200 4.542 4.740 0.003 0.000 0.193 116 N C 1.760 177.296 175.510 0.044 0.000 1.037 116 N CA 1.321 54.427 53.050 0.093 0.000 0.851 116 N CB -0.243 38.294 38.487 0.084 0.000 1.027 116 N HN 0.230 nan 8.380 nan 0.000 0.422 117 K N 0.226 120.627 120.400 0.002 0.000 2.059 117 K HA -0.104 4.218 4.320 0.003 0.000 0.212 117 K C 1.862 178.465 176.600 0.006 0.000 1.050 117 K CA 0.998 57.284 56.287 -0.001 0.000 0.927 117 K CB -0.326 32.163 32.500 -0.020 0.000 0.714 117 K HN -0.027 nan 8.250 nan 0.000 0.447 118 V N 1.224 121.134 119.914 -0.007 0.000 2.667 118 V HA -0.121 4.001 4.120 0.003 0.000 0.252 118 V C 0.626 176.734 176.094 0.024 0.000 1.065 118 V CA 0.811 63.112 62.300 0.001 0.000 1.083 118 V CB 0.021 31.830 31.823 -0.023 0.000 0.692 118 V HN 0.300 nan 8.190 nan 0.000 0.468 119 S N 0.000 115.729 115.700 0.048 0.000 2.498 119 S HA 0.000 4.472 4.470 0.003 0.000 0.327 119 S CA 0.000 58.253 58.200 0.089 0.000 1.107 119 S CB 0.000 63.320 63.200 0.200 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517