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 3g1y_1_B DATA FIRST_RESID 5 DATA SEQUENCE RVDVMDVMNR LILAMDLMNR DDALRVTGEV REYIDTVKIG YPLVLSEGMD DATA SEQUENCE IIAEFRKRFG CRIIANFKVA DIPETNEKIC RATFKAGADA IIVHGFPGAD DATA SEQUENCE SVRACLNVAE EMGREVFLLT EMSHPGAEMF IQGAADEIAR MGVDLGVKNY DATA SEQUENCE VGPXXRPERL SRLREIIGQD SFLISPXXXX XXXXXGETLR FADAIIVGRS DATA SEQUENCE IYLXXXPAAA AAGIIESI 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.309 176.300 0.015 0.000 0.893 5 R CA 0.000 56.125 56.100 0.042 0.000 0.921 5 R CB 0.000 30.333 30.300 0.056 0.000 0.687 6 V N 1.388 121.304 119.914 0.004 0.000 2.453 6 V HA -0.276 3.841 4.120 -0.005 0.000 0.252 6 V C 1.676 177.753 176.094 -0.029 0.000 1.068 6 V CA 2.408 64.701 62.300 -0.011 0.000 1.070 6 V CB -0.364 31.454 31.823 -0.008 0.000 0.664 6 V HN 0.910 nan 8.190 nan 0.000 0.461 7 D N 0.817 121.201 120.400 -0.026 0.000 2.349 7 D HA -0.016 4.621 4.640 -0.005 0.000 0.224 7 D C 0.728 176.983 176.300 -0.075 0.000 1.029 7 D CA 0.746 54.721 54.000 -0.042 0.000 0.879 7 D CB -0.090 40.695 40.800 -0.026 0.000 0.906 7 D HN 0.500 nan 8.370 nan 0.000 0.528 8 V N -2.845 117.015 119.914 -0.090 0.000 2.881 8 V HA 0.424 4.541 4.120 -0.005 0.000 0.316 8 V C 0.394 176.303 176.094 -0.308 0.000 1.070 8 V CA -1.402 60.779 62.300 -0.198 0.000 0.976 8 V CB 1.969 33.717 31.823 -0.124 0.000 1.038 8 V HN 0.051 nan 8.190 nan 0.000 0.446 9 M N 2.925 122.199 119.600 -0.543 0.000 2.248 9 M HA 0.102 4.579 4.480 -0.005 0.000 0.343 9 M C -0.292 175.764 176.300 -0.406 0.000 1.243 9 M CA 0.635 55.641 55.300 -0.491 0.000 1.025 9 M CB 0.153 32.391 32.600 -0.604 0.000 1.759 9 M HN 1.020 nan 8.290 nan 0.000 0.452 10 D N 4.987 125.291 120.400 -0.161 0.000 2.373 10 D HA 0.323 4.960 4.640 -0.005 0.000 0.227 10 D C -1.445 174.870 176.300 0.024 0.000 1.091 10 D CA -0.296 53.683 54.000 -0.035 0.000 0.840 10 D CB 1.199 41.992 40.800 -0.013 0.000 1.060 10 D HN 0.405 nan 8.370 nan 0.000 0.502 11 V N 5.884 125.866 119.914 0.114 0.000 2.364 11 V HA 0.188 4.305 4.120 -0.005 0.000 0.272 11 V C 0.921 177.082 176.094 0.113 0.000 1.036 11 V CA -0.699 61.687 62.300 0.143 0.000 0.880 11 V CB 1.275 33.248 31.823 0.251 0.000 0.991 11 V HN 0.619 nan 8.190 nan 0.000 0.460 12 M N 5.255 124.907 119.600 0.086 0.000 2.290 12 M HA 0.053 4.530 4.480 -0.005 0.000 0.356 12 M C 1.008 177.358 176.300 0.085 0.000 1.448 12 M CA 1.068 56.413 55.300 0.076 0.000 0.993 12 M CB -0.803 31.837 32.600 0.067 0.000 1.934 12 M HN 0.897 nan 8.290 nan 0.000 0.461 13 N N 3.050 121.797 118.700 0.078 0.000 2.713 13 N HA -0.243 4.494 4.740 -0.005 0.000 0.251 13 N C -0.617 174.934 175.510 0.068 0.000 1.117 13 N CA 0.854 53.948 53.050 0.073 0.000 0.770 13 N CB -0.863 37.675 38.487 0.086 0.000 1.137 13 N HN 0.821 nan 8.380 nan 0.000 0.566 14 R N -2.245 118.305 120.500 0.084 0.000 3.741 14 R HA -0.207 4.130 4.340 -0.005 0.000 0.292 14 R C -0.886 175.454 176.300 0.068 0.000 1.176 14 R CA 0.964 57.116 56.100 0.087 0.000 0.794 14 R CB -1.368 28.969 30.300 0.062 0.000 1.213 14 R HN 0.338 nan 8.270 nan 0.000 0.494 15 L N 0.870 122.135 121.223 0.071 0.000 2.372 15 L HA 0.525 4.862 4.340 -0.005 0.000 0.274 15 L C -0.444 176.463 176.870 0.062 0.000 0.988 15 L CA -0.589 54.283 54.840 0.054 0.000 0.833 15 L CB 1.509 43.593 42.059 0.042 0.000 1.236 15 L HN 0.072 nan 8.230 nan 0.000 0.410 16 I N 5.332 125.932 120.570 0.050 0.000 2.359 16 I HA 0.300 4.467 4.170 -0.005 0.000 0.294 16 I C -0.627 175.512 176.117 0.037 0.000 0.987 16 I CA -0.887 60.438 61.300 0.043 0.000 1.225 16 I CB 1.776 39.791 38.000 0.025 0.000 1.366 16 I HN 0.486 nan 8.210 nan 0.000 0.466 17 L N 7.150 128.400 121.223 0.046 0.000 2.281 17 L HA 0.523 4.859 4.340 -0.005 0.000 0.285 17 L C 0.227 177.132 176.870 0.059 0.000 1.074 17 L CA 0.040 54.920 54.840 0.067 0.000 0.817 17 L CB 0.960 43.070 42.059 0.084 0.000 1.168 17 L HN 0.679 nan 8.230 nan 0.000 0.434 18 A N 6.261 129.137 122.820 0.094 0.000 2.506 18 A HA 0.451 4.768 4.320 -0.005 0.000 0.320 18 A C -0.016 177.640 177.584 0.119 0.000 1.424 18 A CA -0.507 51.579 52.037 0.081 0.000 1.044 18 A CB -0.377 18.684 19.000 0.102 0.000 1.140 18 A HN 0.763 nan 8.150 nan 0.000 0.538 19 M N 3.056 122.656 119.600 -0.000 0.000 2.725 19 M HA 0.237 4.714 4.480 -0.005 0.000 0.322 19 M C -0.519 175.660 176.300 -0.202 0.000 1.393 19 M CA -0.718 54.523 55.300 -0.098 0.000 1.452 19 M CB -0.387 32.201 32.600 -0.020 0.000 1.242 19 M HN 0.525 nan 8.290 nan 0.000 0.487 20 D N 3.348 123.527 120.400 -0.368 0.000 2.349 20 D HA 0.124 4.761 4.640 -0.005 0.000 0.214 20 D C 0.173 176.297 176.300 -0.294 0.000 1.063 20 D CA 0.237 54.082 54.000 -0.259 0.000 0.847 20 D CB 0.145 40.876 40.800 -0.115 0.000 0.933 20 D HN 0.481 nan 8.370 nan 0.000 0.513 21 L N 0.638 121.615 121.223 -0.411 0.000 2.461 21 L HA 0.141 4.478 4.340 -0.005 0.000 0.272 21 L C 1.740 178.556 176.870 -0.090 0.000 1.197 21 L CA 0.032 54.729 54.840 -0.239 0.000 0.836 21 L CB 0.794 42.726 42.059 -0.211 0.000 1.105 21 L HN -0.229 nan 8.230 nan 0.000 0.477 22 M N 0.897 120.471 119.600 -0.043 0.000 2.465 22 M HA 0.064 4.541 4.480 -0.005 0.000 0.249 22 M C 0.490 176.800 176.300 0.018 0.000 1.130 22 M CA 0.194 55.491 55.300 -0.005 0.000 1.067 22 M CB 0.056 32.655 32.600 -0.001 0.000 1.394 22 M HN 0.517 nan 8.290 nan 0.000 0.483 23 N N 1.688 120.398 118.700 0.018 0.000 2.419 23 N HA 0.103 4.840 4.740 -0.005 0.000 0.264 23 N C 0.585 176.129 175.510 0.055 0.000 1.031 23 N CA 0.089 53.158 53.050 0.032 0.000 0.951 23 N CB 1.302 39.804 38.487 0.025 0.000 1.101 23 N HN 0.215 nan 8.380 nan 0.000 0.488 24 R N 3.541 124.081 120.500 0.067 0.000 2.083 24 R HA -0.157 4.180 4.340 -0.005 0.000 0.237 24 R C 0.474 176.815 176.300 0.068 0.000 1.137 24 R CA 1.820 57.975 56.100 0.092 0.000 0.951 24 R CB 0.042 30.389 30.300 0.078 0.000 0.851 24 R HN 0.600 nan 8.270 nan 0.000 0.434 25 D N 0.663 121.090 120.400 0.044 0.000 2.104 25 D HA -0.169 4.468 4.640 -0.005 0.000 0.194 25 D C 1.489 177.811 176.300 0.036 0.000 0.994 25 D CA 1.433 55.453 54.000 0.033 0.000 0.830 25 D CB -0.396 40.420 40.800 0.026 0.000 0.959 25 D HN 0.368 nan 8.370 nan 0.000 0.452 26 D N 0.840 121.263 120.400 0.039 0.000 2.117 26 D HA -0.079 4.558 4.640 -0.005 0.000 0.198 26 D C 2.084 178.411 176.300 0.046 0.000 0.982 26 D CA 1.061 55.084 54.000 0.039 0.000 0.828 26 D CB -0.245 40.575 40.800 0.034 0.000 0.967 26 D HN 0.128 nan 8.370 nan 0.000 0.464 27 A N 1.154 124.017 122.820 0.071 0.000 1.877 27 A HA -0.130 4.187 4.320 -0.005 0.000 0.216 27 A C 2.436 180.078 177.584 0.096 0.000 1.186 27 A CA 0.969 53.091 52.037 0.142 0.000 0.620 27 A CB -0.836 18.330 19.000 0.277 0.000 0.822 27 A HN 0.176 nan 8.150 nan 0.000 0.443 28 L N -1.243 119.988 121.223 0.012 0.000 2.056 28 L HA -0.167 4.170 4.340 -0.005 0.000 0.207 28 L C 2.794 179.664 176.870 0.000 0.000 1.078 28 L CA 1.712 56.521 54.840 -0.051 0.000 0.749 28 L CB -0.511 41.536 42.059 -0.019 0.000 0.901 28 L HN 0.479 nan 8.230 nan 0.000 0.433 29 R N 0.206 120.711 120.500 0.009 0.000 2.080 29 R HA -0.158 4.179 4.340 -0.005 0.000 0.236 29 R C 2.243 178.515 176.300 -0.047 0.000 1.137 29 R CA 1.840 57.939 56.100 -0.000 0.000 0.943 29 R CB -0.291 30.020 30.300 0.018 0.000 0.846 29 R HN 0.109 nan 8.270 nan 0.000 0.431 30 V N 0.538 120.438 119.914 -0.024 0.000 2.295 30 V HA -0.256 3.861 4.120 -0.005 0.000 0.246 30 V C 2.272 178.306 176.094 -0.100 0.000 1.049 30 V CA 2.397 64.689 62.300 -0.012 0.000 1.024 30 V CB -0.702 31.163 31.823 0.070 0.000 0.648 30 V HN 0.517 nan 8.190 nan 0.000 0.447 31 T N 0.406 114.846 114.554 -0.190 0.000 2.746 31 T HA -0.131 4.216 4.350 -0.005 0.000 0.267 31 T C 1.920 176.149 174.700 -0.786 0.000 1.039 31 T CA 1.597 63.465 62.100 -0.386 0.000 1.142 31 T CB -0.713 67.931 68.868 -0.372 0.000 0.866 31 T HN 0.626 nan 8.240 nan 0.000 0.444 32 G N 1.090 109.269 108.800 -1.036 0.000 2.422 32 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.218 32 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.218 32 G C 1.401 176.122 174.900 -0.298 0.000 1.146 32 G CA 0.538 45.145 45.100 -0.821 0.000 0.769 32 G HN 0.509 nan 8.290 nan 0.000 0.547 33 E N -0.323 119.769 120.200 -0.179 0.000 2.338 33 E HA -0.028 4.319 4.350 -0.005 0.000 0.197 33 E C 2.256 178.854 176.600 -0.003 0.000 1.007 33 E CA 0.964 57.329 56.400 -0.058 0.000 0.849 33 E CB 0.117 29.808 29.700 -0.014 0.000 0.774 33 E HN 0.510 nan 8.360 nan 0.000 0.506 34 V N -2.191 117.703 119.914 -0.033 0.000 3.380 34 V HA 0.272 4.389 4.120 -0.005 0.000 0.307 34 V C 1.586 177.694 176.094 0.024 0.000 1.434 34 V CA -0.248 62.116 62.300 0.108 0.000 1.075 34 V CB 0.568 32.462 31.823 0.117 0.000 0.954 34 V HN -0.054 nan 8.190 nan 0.000 0.444 35 R N 3.148 123.582 120.500 -0.110 0.000 2.200 35 R HA -0.153 4.184 4.340 -0.005 0.000 0.234 35 R C 2.017 178.256 176.300 -0.102 0.000 1.127 35 R CA 2.164 58.208 56.100 -0.094 0.000 0.989 35 R CB -0.604 29.640 30.300 -0.095 0.000 0.869 35 R HN 0.864 nan 8.270 nan 0.000 0.459 36 E N -1.586 118.468 120.200 -0.243 0.000 2.427 36 E HA -0.167 4.179 4.350 -0.005 0.000 0.196 36 E C 0.502 176.848 176.600 -0.424 0.000 1.028 36 E CA 0.872 57.045 56.400 -0.378 0.000 0.864 36 E CB -0.093 29.270 29.700 -0.561 0.000 0.813 36 E HN 0.478 nan 8.360 nan 0.000 0.514 37 Y N 0.329 120.627 120.300 -0.003 0.000 2.535 37 Y HA 0.422 4.969 4.550 -0.005 0.000 0.264 37 Y C 0.809 176.714 175.900 0.010 0.000 1.087 37 Y CA -0.362 57.740 58.100 0.002 0.000 1.285 37 Y CB 0.923 39.382 38.460 -0.003 0.000 1.200 37 Y HN -0.083 nan 8.280 nan 0.000 0.514 38 I N 1.148 121.804 120.570 0.144 0.000 2.545 38 I HA 0.215 4.382 4.170 -0.005 0.000 0.292 38 I C -0.428 175.730 176.117 0.069 0.000 1.040 38 I CA -0.546 60.814 61.300 0.100 0.000 1.068 38 I CB 2.144 40.201 38.000 0.095 0.000 1.251 38 I HN 0.014 nan 8.210 nan 0.000 0.424 39 D N 1.853 122.296 120.400 0.072 0.000 2.503 39 D HA 0.083 4.720 4.640 -0.005 0.000 0.218 39 D C -0.186 176.160 176.300 0.077 0.000 1.183 39 D CA 0.042 54.084 54.000 0.071 0.000 0.827 39 D CB 0.720 41.556 40.800 0.059 0.000 1.034 39 D HN 0.320 nan 8.370 nan 0.000 0.510 40 T N 0.411 115.009 114.554 0.074 0.000 2.881 40 T HA 0.523 4.870 4.350 -0.005 0.000 0.291 40 T C -0.733 173.994 174.700 0.046 0.000 0.990 40 T CA -0.540 61.596 62.100 0.060 0.000 0.976 40 T CB 2.309 71.216 68.868 0.067 0.000 0.970 40 T HN -0.122 nan 8.240 nan 0.000 0.438 41 V N 3.367 123.298 119.914 0.028 0.000 2.540 41 V HA 0.538 4.655 4.120 -0.005 0.000 0.302 41 V C -0.100 175.939 176.094 -0.091 0.000 1.035 41 V CA -1.029 61.272 62.300 0.001 0.000 0.873 41 V CB 2.095 33.956 31.823 0.064 0.000 0.992 41 V HN 0.742 nan 8.190 nan 0.000 0.428 42 K N 4.917 125.253 120.400 -0.106 0.000 2.263 42 K HA 0.684 5.001 4.320 -0.005 0.000 0.272 42 K C -1.212 175.279 176.600 -0.182 0.000 1.033 42 K CA -0.401 55.786 56.287 -0.165 0.000 0.884 42 K CB 0.872 33.285 32.500 -0.145 0.000 1.107 42 K HN 0.642 nan 8.250 nan 0.000 0.460 43 I N 2.887 123.311 120.570 -0.244 0.000 2.603 43 I HA 0.451 4.618 4.170 -0.005 0.000 0.300 43 I C 0.551 176.581 176.117 -0.144 0.000 1.017 43 I CA -0.871 60.291 61.300 -0.230 0.000 1.098 43 I CB 2.165 39.962 38.000 -0.339 0.000 1.279 43 I HN 0.774 nan 8.210 nan 0.000 0.437 44 G N 2.198 110.972 108.800 -0.044 0.000 3.108 44 G HA2 0.324 4.281 3.960 -0.005 0.000 0.268 44 G HA3 0.324 4.281 3.960 -0.005 0.000 0.268 44 G C -0.226 174.745 174.900 0.119 0.000 1.361 44 G CA -0.153 44.976 45.100 0.048 0.000 1.047 44 G HN 0.465 nan 8.290 nan 0.000 0.540 45 Y N 0.532 120.875 120.300 0.072 0.000 2.224 45 Y HA 0.015 4.562 4.550 -0.004 0.000 0.289 45 Y C 0.194 176.052 175.900 -0.070 0.000 1.146 45 Y CA 1.326 59.355 58.100 -0.120 0.000 1.182 45 Y CB -1.266 37.066 38.460 -0.214 0.000 0.983 45 Y HN 0.289 nan 8.280 nan 0.000 0.524 46 P HA -0.214 nan 4.420 nan 0.000 0.215 46 P C 1.899 179.222 177.300 0.039 0.000 1.157 46 P CA 1.389 64.520 63.100 0.051 0.000 0.874 46 P CB -0.060 31.655 31.700 0.026 0.000 0.790 47 L N -0.826 120.418 121.223 0.036 0.000 2.044 47 L HA -0.090 4.247 4.340 -0.005 0.000 0.205 47 L C 2.213 179.118 176.870 0.058 0.000 1.075 47 L CA 1.767 56.628 54.840 0.035 0.000 0.747 47 L CB -1.177 40.889 42.059 0.011 0.000 0.903 47 L HN -0.202 nan 8.230 nan 0.000 0.435 48 V N -0.265 119.698 119.914 0.081 0.000 2.407 48 V HA -0.282 3.835 4.120 -0.005 0.000 0.248 48 V C 2.511 178.643 176.094 0.064 0.000 1.055 48 V CA 1.915 64.274 62.300 0.099 0.000 1.049 48 V CB -0.464 31.461 31.823 0.171 0.000 0.662 48 V HN 0.425 nan 8.190 nan 0.000 0.455 49 L N -0.691 120.559 121.223 0.045 0.000 2.156 49 L HA -0.078 4.259 4.340 -0.005 0.000 0.208 49 L C 2.482 179.350 176.870 -0.003 0.000 1.095 49 L CA 1.251 56.085 54.840 -0.010 0.000 0.770 49 L CB -0.480 41.543 42.059 -0.060 0.000 0.914 49 L HN 0.289 nan 8.230 nan 0.000 0.439 50 S N -0.764 114.945 115.700 0.014 0.000 2.414 50 S HA -0.043 4.424 4.470 -0.005 0.000 0.227 50 S C 1.581 176.195 174.600 0.024 0.000 1.022 50 S CA 0.833 59.042 58.200 0.014 0.000 0.958 50 S CB 0.103 63.313 63.200 0.017 0.000 0.797 50 S HN 0.387 nan 8.310 nan 0.000 0.493 51 E N 0.084 120.308 120.200 0.039 0.000 2.490 51 E HA 0.340 4.687 4.350 -0.005 0.000 0.209 51 E C 0.805 177.435 176.600 0.051 0.000 0.971 51 E CA 0.280 56.710 56.400 0.049 0.000 0.988 51 E CB 0.888 30.632 29.700 0.073 0.000 1.029 51 E HN 0.398 nan 8.360 nan 0.000 0.496 52 G N 1.732 110.561 108.800 0.048 0.000 2.675 52 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.686 52 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.686 52 G C 0.526 175.468 174.900 0.070 0.000 1.215 52 G CA -0.235 44.894 45.100 0.048 0.000 0.777 52 G HN -0.084 nan 8.290 nan 0.000 0.638 53 M N 0.461 120.104 119.600 0.072 0.000 2.446 53 M HA -0.031 4.446 4.480 -0.005 0.000 0.263 53 M C 1.807 178.159 176.300 0.087 0.000 1.066 53 M CA 1.451 56.809 55.300 0.096 0.000 1.087 53 M CB -0.835 31.824 32.600 0.098 0.000 1.406 53 M HN 0.619 nan 8.290 nan 0.000 0.459 54 D N 0.421 120.864 120.400 0.073 0.000 2.309 54 D HA -0.095 4.542 4.640 -0.005 0.000 0.212 54 D C 1.865 178.221 176.300 0.093 0.000 0.968 54 D CA 0.627 54.668 54.000 0.069 0.000 0.882 54 D CB -0.214 40.617 40.800 0.052 0.000 0.918 54 D HN 0.404 nan 8.370 nan 0.000 0.503 55 I N 0.355 120.996 120.570 0.118 0.000 2.614 55 I HA -0.200 3.967 4.170 -0.005 0.000 0.258 55 I C 1.916 178.181 176.117 0.246 0.000 1.189 55 I CA 0.561 61.979 61.300 0.197 0.000 1.462 55 I CB 0.154 38.285 38.000 0.218 0.000 1.092 55 I HN -0.078 nan 8.210 nan 0.000 0.442 56 I N 0.684 121.328 120.570 0.123 0.000 2.179 56 I HA -0.274 3.893 4.170 -0.005 0.000 0.242 56 I C 2.702 178.898 176.117 0.132 0.000 1.088 56 I CA 1.379 62.724 61.300 0.076 0.000 1.357 56 I CB -0.552 37.467 38.000 0.032 0.000 1.051 56 I HN 0.241 nan 8.210 nan 0.000 0.409 57 A N 0.089 122.971 122.820 0.102 0.000 1.972 57 A HA -0.257 4.059 4.320 -0.005 0.000 0.219 57 A C 2.282 179.908 177.584 0.071 0.000 1.169 57 A CA 1.819 53.902 52.037 0.077 0.000 0.635 57 A CB -0.623 18.407 19.000 0.051 0.000 0.810 57 A HN 0.502 nan 8.150 nan 0.000 0.446 58 E N -1.168 119.087 120.200 0.092 0.000 2.077 58 E HA -0.199 4.148 4.350 -0.005 0.000 0.193 58 E C 1.619 178.190 176.600 -0.049 0.000 0.989 58 E CA 1.316 57.722 56.400 0.011 0.000 0.800 58 E CB -0.237 29.481 29.700 0.030 0.000 0.746 58 E HN 0.583 nan 8.360 nan 0.000 0.452 59 F N 1.017 120.938 119.950 -0.048 0.000 2.102 59 F HA -0.124 4.401 4.527 -0.004 0.000 0.298 59 F C 2.597 178.398 175.800 0.001 0.000 1.105 59 F CA 1.340 59.359 58.000 0.032 0.000 1.239 59 F CB -0.191 38.902 39.000 0.155 0.000 0.991 59 F HN -0.047 nan 8.300 nan 0.000 0.474 60 R N 0.114 120.736 120.500 0.204 0.000 2.096 60 R HA -0.171 4.166 4.340 -0.005 0.000 0.235 60 R C 2.208 178.519 176.300 0.018 0.000 1.127 60 R CA 1.450 57.618 56.100 0.114 0.000 0.968 60 R CB -0.473 29.879 30.300 0.086 0.000 0.861 60 R HN 0.292 nan 8.270 nan 0.000 0.440 61 K N 0.946 121.318 120.400 -0.046 0.000 2.076 61 K HA -0.066 4.251 4.320 -0.005 0.000 0.204 61 K C 2.087 178.574 176.600 -0.189 0.000 1.051 61 K CA 0.919 57.152 56.287 -0.090 0.000 0.949 61 K CB 0.136 32.587 32.500 -0.082 0.000 0.726 61 K HN 0.012 nan 8.250 nan 0.000 0.443 62 R N -0.870 119.389 120.500 -0.401 0.000 2.148 62 R HA -0.043 4.294 4.340 -0.005 0.000 0.223 62 R C 1.079 176.983 176.300 -0.659 0.000 1.088 62 R CA 1.091 56.780 56.100 -0.685 0.000 0.985 62 R CB 0.082 29.663 30.300 -1.198 0.000 0.880 62 R HN 0.229 nan 8.270 nan 0.000 0.451 63 F N -1.897 118.038 119.950 -0.025 0.000 2.784 63 F HA 0.364 4.887 4.527 -0.006 0.000 0.323 63 F C 1.262 177.069 175.800 0.013 0.000 1.085 63 F CA -0.107 57.886 58.000 -0.012 0.000 1.196 63 F CB 0.299 39.293 39.000 -0.009 0.000 1.053 63 F HN 0.049 nan 8.300 nan 0.000 0.578 64 G N 1.600 110.481 108.800 0.134 0.000 2.249 64 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.273 64 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.273 64 G C 0.292 175.266 174.900 0.123 0.000 1.036 64 G CA 0.162 45.321 45.100 0.098 0.000 0.824 64 G HN 0.634 nan 8.290 nan 0.000 0.504 65 C N -1.314 118.095 119.300 0.181 0.000 2.351 65 C HA 0.900 5.357 4.460 -0.005 0.000 0.359 65 C C 0.926 175.989 174.990 0.122 0.000 1.193 65 C CA -1.663 57.452 59.018 0.162 0.000 2.270 65 C CB 1.426 29.302 27.740 0.226 0.000 2.369 65 C HN 0.775 nan 8.230 nan 0.000 0.553 66 R N 1.662 122.212 120.500 0.084 0.000 2.441 66 R HA 0.558 4.895 4.340 -0.005 0.000 0.284 66 R C -0.901 175.420 176.300 0.036 0.000 1.070 66 R CA -0.360 55.770 56.100 0.051 0.000 1.047 66 R CB 0.391 30.713 30.300 0.036 0.000 1.016 66 R HN 0.788 nan 8.270 nan 0.000 0.477 67 I N 6.321 126.894 120.570 0.005 0.000 2.406 67 I HA 0.316 4.483 4.170 -0.005 0.000 0.290 67 I C -0.079 175.976 176.117 -0.103 0.000 0.999 67 I CA -0.802 60.463 61.300 -0.059 0.000 1.124 67 I CB 1.711 39.667 38.000 -0.073 0.000 1.289 67 I HN 0.641 nan 8.210 nan 0.000 0.441 68 I N 5.259 125.725 120.570 -0.172 0.000 2.330 68 I HA 0.390 4.557 4.170 -0.005 0.000 0.289 68 I C 0.518 176.424 176.117 -0.352 0.000 1.001 68 I CA -0.654 60.499 61.300 -0.244 0.000 1.193 68 I CB 1.818 39.620 38.000 -0.331 0.000 1.345 68 I HN 0.605 nan 8.210 nan 0.000 0.461 69 A N 4.863 127.398 122.820 -0.475 0.000 2.376 69 A HA 0.207 4.524 4.320 -0.005 0.000 0.298 69 A C 0.328 177.445 177.584 -0.777 0.000 1.271 69 A CA -0.287 51.211 52.037 -0.900 0.000 0.926 69 A CB -0.260 17.857 19.000 -1.471 0.000 1.141 69 A HN 0.718 nan 8.150 nan 0.000 0.539 70 N N 2.901 121.299 118.700 -0.504 0.000 3.254 70 N HA 0.145 4.882 4.740 -0.005 0.000 0.308 70 N C -0.238 175.216 175.510 -0.092 0.000 1.281 70 N CA -0.252 52.646 53.050 -0.253 0.000 1.212 70 N CB -0.514 37.874 38.487 -0.165 0.000 1.478 70 N HN 0.510 nan 8.380 nan 0.000 0.548 71 F N 0.882 120.594 119.950 -0.396 0.000 2.754 71 F HA 0.244 4.768 4.527 -0.005 0.000 0.297 71 F C 0.969 176.677 175.800 -0.152 0.000 1.122 71 F CA -0.216 57.453 58.000 -0.553 0.000 1.400 71 F CB -0.349 38.286 39.000 -0.608 0.000 1.117 71 F HN 0.205 nan 8.300 nan 0.000 0.587 72 K N 0.872 121.296 120.400 0.041 0.000 3.451 72 K HA -0.162 4.155 4.320 -0.005 0.000 0.273 72 K C -0.339 176.367 176.600 0.178 0.000 0.944 72 K CA -0.082 56.193 56.287 -0.020 0.000 0.734 72 K CB -1.778 30.665 32.500 -0.096 0.000 1.437 72 K HN -0.040 nan 8.250 nan 0.000 0.454 73 V N 0.485 120.500 119.914 0.169 0.000 2.584 73 V HA 0.056 4.173 4.120 -0.005 0.000 0.303 73 V C 1.159 177.384 176.094 0.219 0.000 1.035 73 V CA 1.300 63.716 62.300 0.194 0.000 1.172 73 V CB 0.994 32.898 31.823 0.135 0.000 0.896 73 V HN 0.592 nan 8.190 nan 0.000 0.486 74 A N 3.777 126.715 122.820 0.197 0.000 3.106 74 A HA 0.402 4.719 4.320 -0.005 0.000 0.227 74 A C -0.132 177.509 177.584 0.096 0.000 0.920 74 A CA -0.435 51.703 52.037 0.168 0.000 1.088 74 A CB 0.020 19.118 19.000 0.164 0.000 1.233 74 A HN 0.742 nan 8.150 nan 0.000 0.503 75 D N 0.076 120.525 120.400 0.082 0.000 2.616 75 D HA 0.526 5.163 4.640 -0.005 0.000 0.260 75 D C 0.466 176.792 176.300 0.044 0.000 1.158 75 D CA -0.343 53.688 54.000 0.051 0.000 1.085 75 D CB 1.458 42.282 40.800 0.040 0.000 1.222 75 D HN 0.465 nan 8.370 nan 0.000 0.626 76 I N -1.912 118.676 120.570 0.030 0.000 3.004 76 I HA 0.223 4.390 4.170 -0.005 0.000 0.287 76 I C -1.826 174.308 176.117 0.028 0.000 1.144 76 I CA -1.437 59.877 61.300 0.025 0.000 1.353 76 I CB 0.386 38.395 38.000 0.015 0.000 1.417 76 I HN 0.112 nan 8.210 nan 0.000 0.602 77 P HA -0.256 nan 4.420 nan 0.000 0.217 77 P C 1.434 178.749 177.300 0.026 0.000 1.162 77 P CA 1.815 64.932 63.100 0.027 0.000 0.901 77 P CB 0.040 31.754 31.700 0.023 0.000 0.793 78 E N -1.261 118.952 120.200 0.021 0.000 2.085 78 E HA -0.170 4.177 4.350 -0.005 0.000 0.194 78 E C 1.604 178.216 176.600 0.019 0.000 0.994 78 E CA 1.727 58.138 56.400 0.019 0.000 0.801 78 E CB -0.362 29.346 29.700 0.014 0.000 0.743 78 E HN 0.164 nan 8.360 nan 0.000 0.453 79 T N 0.763 115.328 114.554 0.018 0.000 2.857 79 T HA -0.071 4.276 4.350 -0.005 0.000 0.266 79 T C 1.533 176.248 174.700 0.025 0.000 1.048 79 T CA 1.025 63.135 62.100 0.018 0.000 1.139 79 T CB -0.239 68.637 68.868 0.014 0.000 0.874 79 T HN 0.149 nan 8.240 nan 0.000 0.455 80 N N 1.192 119.911 118.700 0.033 0.000 2.104 80 N HA -0.091 4.646 4.740 -0.005 0.000 0.190 80 N C 1.803 177.330 175.510 0.027 0.000 1.024 80 N CA 0.995 54.068 53.050 0.039 0.000 0.853 80 N CB -0.285 38.231 38.487 0.048 0.000 1.008 80 N HN 0.561 nan 8.380 nan 0.000 0.424 81 E N 0.945 121.162 120.200 0.029 0.000 2.058 81 E HA -0.180 4.166 4.350 -0.005 0.000 0.194 81 E C 1.421 178.034 176.600 0.022 0.000 0.997 81 E CA 1.176 57.595 56.400 0.032 0.000 0.801 81 E CB 0.107 29.828 29.700 0.035 0.000 0.746 81 E HN 0.311 nan 8.360 nan 0.000 0.450 82 K N 0.147 120.559 120.400 0.020 0.000 2.057 82 K HA -0.115 4.201 4.320 -0.005 0.000 0.207 82 K C 2.274 178.879 176.600 0.008 0.000 1.049 82 K CA 1.310 57.606 56.287 0.016 0.000 0.931 82 K CB -0.140 32.368 32.500 0.015 0.000 0.714 82 K HN 0.248 nan 8.250 nan 0.000 0.440 83 I N 0.887 121.463 120.570 0.010 0.000 2.179 83 I HA -0.351 3.816 4.170 -0.005 0.000 0.242 83 I C 2.482 178.570 176.117 -0.048 0.000 1.088 83 I CA 0.999 62.313 61.300 0.022 0.000 1.357 83 I CB -0.389 37.651 38.000 0.066 0.000 1.051 83 I HN 0.246 nan 8.210 nan 0.000 0.409 84 C N 0.204 119.430 119.300 -0.124 0.000 2.432 84 C HA -0.162 4.295 4.460 -0.005 0.000 0.277 84 C C 2.976 177.740 174.990 -0.377 0.000 1.249 84 C CA 0.901 59.679 59.018 -0.399 0.000 1.725 84 C CB -1.165 26.414 27.740 -0.268 0.000 2.028 84 C HN 0.456 nan 8.230 nan 0.000 0.477 85 R N 1.087 121.544 120.500 -0.071 0.000 2.081 85 R HA -0.131 4.206 4.340 -0.005 0.000 0.235 85 R C 2.214 178.537 176.300 0.038 0.000 1.131 85 R CA 1.826 57.958 56.100 0.053 0.000 0.960 85 R CB -0.405 29.935 30.300 0.067 0.000 0.856 85 R HN 0.482 nan 8.270 nan 0.000 0.436 86 A N -0.301 122.524 122.820 0.008 0.000 1.902 86 A HA -0.116 4.201 4.320 -0.005 0.000 0.217 86 A C 2.150 179.757 177.584 0.039 0.000 1.181 86 A CA 1.948 54.006 52.037 0.034 0.000 0.623 86 A CB -0.778 18.245 19.000 0.038 0.000 0.818 86 A HN 0.463 nan 8.150 nan 0.000 0.443 87 T N -0.425 114.114 114.554 -0.025 0.000 2.777 87 T HA -0.063 4.284 4.350 -0.005 0.000 0.266 87 T C 1.479 176.176 174.700 -0.006 0.000 1.040 87 T CA 1.449 63.526 62.100 -0.037 0.000 1.141 87 T CB -0.377 68.394 68.868 -0.162 0.000 0.868 87 T HN 0.385 nan 8.240 nan 0.000 0.444 88 F N 1.585 121.550 119.950 0.025 0.000 2.206 88 F HA 0.177 4.702 4.527 -0.004 0.000 0.298 88 F C 2.269 178.078 175.800 0.014 0.000 1.090 88 F CA 0.158 58.161 58.000 0.006 0.000 1.323 88 F CB -0.601 38.403 39.000 0.006 0.000 1.028 88 F HN 0.080 nan 8.300 nan 0.000 0.492 89 K N 0.614 121.133 120.400 0.199 0.000 2.147 89 K HA -0.103 4.214 4.320 -0.005 0.000 0.205 89 K C 2.001 178.659 176.600 0.097 0.000 1.049 89 K CA 1.159 57.519 56.287 0.122 0.000 0.936 89 K CB -0.213 32.341 32.500 0.090 0.000 0.722 89 K HN 0.170 nan 8.250 nan 0.000 0.446 90 A N -0.122 122.756 122.820 0.097 0.000 2.209 90 A HA 0.138 4.455 4.320 -0.005 0.000 0.212 90 A C 1.395 179.026 177.584 0.079 0.000 1.158 90 A CA 1.091 53.177 52.037 0.082 0.000 0.742 90 A CB -0.352 18.700 19.000 0.086 0.000 0.790 90 A HN 0.604 nan 8.150 nan 0.000 0.472 91 G N -2.394 106.463 108.800 0.096 0.000 2.201 91 G HA2 0.152 4.108 3.960 -0.005 0.000 0.212 91 G HA3 0.152 4.108 3.960 -0.005 0.000 0.212 91 G C 0.447 175.398 174.900 0.086 0.000 0.994 91 G CA 0.055 45.203 45.100 0.081 0.000 0.644 91 G HN 1.550 nan 8.290 nan 0.000 0.508 92 A N 0.633 123.519 122.820 0.110 0.000 2.540 92 A HA 0.474 4.791 4.320 -0.005 0.000 0.239 92 A C 1.192 178.874 177.584 0.164 0.000 1.061 92 A CA 1.039 53.132 52.037 0.094 0.000 0.758 92 A CB 0.208 19.221 19.000 0.021 0.000 0.991 92 A HN 0.284 nan 8.150 nan 0.000 0.502 93 D N 0.897 121.339 120.400 0.071 0.000 2.249 93 D HA 0.239 4.876 4.640 -0.005 0.000 0.205 93 D C 0.728 177.068 176.300 0.068 0.000 0.962 93 D CA 1.725 55.742 54.000 0.028 0.000 0.860 93 D CB 0.275 41.083 40.800 0.013 0.000 0.955 93 D HN 0.715 nan 8.370 nan 0.000 0.505 94 A N 0.182 123.098 122.820 0.160 0.000 2.609 94 A HA 0.669 4.986 4.320 -0.005 0.000 0.291 94 A C -1.571 176.118 177.584 0.175 0.000 1.096 94 A CA -0.593 51.603 52.037 0.265 0.000 0.684 94 A CB 1.951 21.140 19.000 0.314 0.000 1.282 94 A HN 0.079 nan 8.150 nan 0.000 0.412 95 I N 0.650 121.343 120.570 0.205 0.000 2.686 95 I HA 0.589 4.756 4.170 -0.005 0.000 0.295 95 I C -1.490 174.641 176.117 0.023 0.000 1.114 95 I CA -1.101 60.165 61.300 -0.057 0.000 1.038 95 I CB 1.632 39.517 38.000 -0.191 0.000 1.238 95 I HN 0.622 nan 8.210 nan 0.000 0.420 96 I N 7.243 127.757 120.570 -0.093 0.000 2.331 96 I HA 0.392 4.559 4.170 -0.005 0.000 0.292 96 I C -0.728 175.379 176.117 -0.016 0.000 0.998 96 I CA -0.615 60.669 61.300 -0.027 0.000 1.267 96 I CB 1.551 39.482 38.000 -0.115 0.000 1.386 96 I HN 0.198 nan 8.210 nan 0.000 0.476 97 V N 5.361 125.291 119.914 0.025 0.000 2.680 97 V HA 0.304 4.421 4.120 -0.005 0.000 0.309 97 V C -0.320 175.807 176.094 0.055 0.000 1.052 97 V CA -0.797 61.532 62.300 0.048 0.000 0.908 97 V CB 1.876 33.743 31.823 0.074 0.000 1.001 97 V HN 0.615 nan 8.190 nan 0.000 0.431 98 H N 1.538 120.670 119.070 0.103 0.000 2.629 98 H HA 0.391 4.945 4.556 -0.004 0.000 0.357 98 H C 1.109 176.515 175.328 0.130 0.000 1.121 98 H CA 0.792 56.915 56.048 0.124 0.000 1.406 98 H CB 1.590 31.431 29.762 0.131 0.000 1.456 98 H HN 0.854 nan 8.280 nan 0.000 0.579 99 G N 2.098 111.101 108.800 0.338 0.000 2.833 99 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.210 99 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.210 99 G C 1.199 176.230 174.900 0.219 0.000 1.139 99 G CA -0.184 45.053 45.100 0.228 0.000 0.771 99 G HN 0.587 nan 8.290 nan 0.000 0.535 100 F N 2.468 122.480 119.950 0.104 0.000 2.154 100 F HA -0.003 4.518 4.527 -0.009 0.000 0.301 100 F C -0.026 175.778 175.800 0.008 0.000 1.087 100 F CA 1.121 59.140 58.000 0.031 0.000 1.274 100 F CB -0.459 38.517 39.000 -0.039 0.000 1.009 100 F HN 0.124 nan 8.300 nan 0.000 0.485 101 P HA 0.168 nan 4.420 nan 0.000 0.234 101 P C -0.015 177.290 177.300 0.009 0.000 1.167 101 P CA 1.182 64.326 63.100 0.072 0.000 0.763 101 P CB -0.165 31.593 31.700 0.096 0.000 0.835 102 G N -1.276 107.523 108.800 -0.001 0.000 2.541 102 G HA2 0.055 4.012 3.960 -0.005 0.000 0.686 102 G HA3 0.055 4.012 3.960 -0.005 0.000 0.686 102 G C 0.739 175.649 174.900 0.015 0.000 1.286 102 G CA -0.471 44.619 45.100 -0.016 0.000 0.894 102 G HN 0.093 nan 8.290 nan 0.000 0.575 103 A N -0.703 122.121 122.820 0.008 0.000 1.933 103 A HA 0.080 4.397 4.320 -0.005 0.000 0.218 103 A C 1.989 179.586 177.584 0.022 0.000 1.175 103 A CA 2.660 54.708 52.037 0.019 0.000 0.628 103 A CB -0.465 18.543 19.000 0.013 0.000 0.814 103 A HN 0.731 nan 8.150 nan 0.000 0.444 104 D N -0.324 120.086 120.400 0.016 0.000 2.144 104 D HA -0.060 4.577 4.640 -0.005 0.000 0.199 104 D C 2.234 178.550 176.300 0.028 0.000 0.984 104 D CA 1.468 55.479 54.000 0.019 0.000 0.834 104 D CB -0.251 40.557 40.800 0.013 0.000 0.955 104 D HN 0.350 nan 8.370 nan 0.000 0.465 105 S N -0.495 115.225 115.700 0.033 0.000 2.383 105 S HA -0.081 4.386 4.470 -0.005 0.000 0.227 105 S C 2.181 176.813 174.600 0.053 0.000 1.026 105 S CA 0.407 58.634 58.200 0.045 0.000 0.981 105 S CB 0.004 63.237 63.200 0.055 0.000 0.818 105 S HN 0.088 nan 8.310 nan 0.000 0.472 106 V N 1.467 121.412 119.914 0.052 0.000 2.379 106 V HA -0.062 4.055 4.120 -0.005 0.000 0.245 106 V C 2.422 178.541 176.094 0.042 0.000 1.044 106 V CA 1.485 63.816 62.300 0.052 0.000 1.036 106 V CB -0.529 31.323 31.823 0.048 0.000 0.664 106 V HN 0.355 nan 8.190 nan 0.000 0.453 107 R N 0.265 120.786 120.500 0.035 0.000 2.120 107 R HA -0.159 4.178 4.340 -0.005 0.000 0.234 107 R C 2.294 178.617 176.300 0.038 0.000 1.123 107 R CA 1.482 57.600 56.100 0.031 0.000 0.975 107 R CB -0.399 29.916 30.300 0.025 0.000 0.866 107 R HN 0.502 nan 8.270 nan 0.000 0.446 108 A N 0.233 123.077 122.820 0.041 0.000 1.940 108 A HA -0.211 4.106 4.320 -0.005 0.000 0.219 108 A C 2.400 180.020 177.584 0.060 0.000 1.176 108 A CA 1.718 53.782 52.037 0.045 0.000 0.631 108 A CB -0.819 18.205 19.000 0.041 0.000 0.814 108 A HN 0.580 nan 8.150 nan 0.000 0.446 109 C N -0.939 118.400 119.300 0.065 0.000 2.466 109 C HA 0.039 4.496 4.460 -0.005 0.000 0.278 109 C C 2.591 177.652 174.990 0.119 0.000 1.288 109 C CA 0.767 59.839 59.018 0.089 0.000 1.722 109 C CB -1.486 26.300 27.740 0.077 0.000 2.017 109 C HN 0.624 nan 8.230 nan 0.000 0.488 110 L N 1.435 122.704 121.223 0.077 0.000 2.083 110 L HA -0.161 4.176 4.340 -0.005 0.000 0.209 110 L C 2.350 179.254 176.870 0.057 0.000 1.083 110 L CA 1.311 56.186 54.840 0.057 0.000 0.752 110 L CB -0.761 41.313 42.059 0.025 0.000 0.899 110 L HN 0.427 nan 8.230 nan 0.000 0.433 111 N N -0.140 118.595 118.700 0.058 0.000 2.084 111 N HA -0.147 4.590 4.740 -0.005 0.000 0.190 111 N C 1.876 177.428 175.510 0.070 0.000 1.030 111 N CA 1.330 54.410 53.050 0.050 0.000 0.849 111 N CB -0.527 37.987 38.487 0.045 0.000 1.012 111 N HN 0.124 nan 8.380 nan 0.000 0.423 112 V N 1.471 121.456 119.914 0.118 0.000 2.427 112 V HA -0.123 3.994 4.120 -0.005 0.000 0.248 112 V C 2.394 178.599 176.094 0.184 0.000 1.051 112 V CA 1.611 64.016 62.300 0.175 0.000 1.048 112 V CB -0.968 30.998 31.823 0.238 0.000 0.666 112 V HN 0.283 nan 8.190 nan 0.000 0.456 113 A N 0.008 122.945 122.820 0.196 0.000 1.933 113 A HA -0.243 4.074 4.320 -0.005 0.000 0.218 113 A C 2.193 179.715 177.584 -0.103 0.000 1.175 113 A CA 2.012 54.025 52.037 -0.039 0.000 0.628 113 A CB -0.427 18.592 19.000 0.031 0.000 0.814 113 A HN 0.552 nan 8.150 nan 0.000 0.444 114 E N 0.757 120.940 120.200 -0.028 0.000 2.047 114 E HA -0.215 4.132 4.350 -0.005 0.000 0.191 114 E C 2.005 178.582 176.600 -0.040 0.000 0.987 114 E CA 1.743 58.121 56.400 -0.038 0.000 0.799 114 E CB -0.343 29.349 29.700 -0.013 0.000 0.752 114 E HN 0.816 nan 8.360 nan 0.000 0.449 115 E N -0.420 119.772 120.200 -0.013 0.000 2.150 115 E HA -0.180 4.167 4.350 -0.005 0.000 0.193 115 E C 1.702 178.285 176.600 -0.027 0.000 0.985 115 E CA 1.267 57.663 56.400 -0.007 0.000 0.814 115 E CB -0.249 29.464 29.700 0.022 0.000 0.752 115 E HN 0.329 nan 8.360 nan 0.000 0.466 116 M N 0.049 119.613 119.600 -0.060 0.000 2.371 116 M HA 0.248 4.725 4.480 -0.005 0.000 0.246 116 M C 0.780 176.975 176.300 -0.175 0.000 1.103 116 M CA 0.492 55.732 55.300 -0.100 0.000 1.010 116 M CB 1.239 33.786 32.600 -0.088 0.000 1.457 116 M HN 0.322 nan 8.290 nan 0.000 0.486 117 G N 2.332 111.027 108.800 -0.175 0.000 2.272 117 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.280 117 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.280 117 G C -0.112 174.631 174.900 -0.261 0.000 1.067 117 G CA 0.007 45.003 45.100 -0.174 0.000 0.902 117 G HN 0.332 nan 8.290 nan 0.000 0.500 118 R N -0.654 119.594 120.500 -0.420 0.000 3.055 118 R HA 0.777 5.113 4.340 -0.005 0.000 0.231 118 R C -0.061 176.032 176.300 -0.346 0.000 1.443 118 R CA -0.808 54.959 56.100 -0.555 0.000 1.063 118 R CB 0.649 30.108 30.300 -1.401 0.000 1.514 118 R HN 0.325 nan 8.270 nan 0.000 0.510 119 E N 0.497 120.573 120.200 -0.206 0.000 2.288 119 E HA 0.439 4.786 4.350 -0.005 0.000 0.268 119 E C -0.918 175.771 176.600 0.149 0.000 0.885 119 E CA -0.911 55.468 56.400 -0.035 0.000 0.767 119 E CB 2.855 32.548 29.700 -0.012 0.000 1.220 119 E HN 0.089 nan 8.360 nan 0.000 0.427 120 V N 2.805 122.760 119.914 0.068 0.000 2.495 120 V HA 0.416 4.532 4.120 -0.005 0.000 0.298 120 V C -0.770 175.319 176.094 -0.008 0.000 1.031 120 V CA -0.613 61.760 62.300 0.121 0.000 0.871 120 V CB 0.894 32.758 31.823 0.068 0.000 0.988 120 V HN 0.507 nan 8.190 nan 0.000 0.432 121 F N 4.512 124.439 119.950 -0.038 0.000 2.444 121 F HA 0.568 5.091 4.527 -0.006 0.000 0.342 121 F C -0.135 175.604 175.800 -0.102 0.000 1.121 121 F CA -0.629 57.326 58.000 -0.075 0.000 0.997 121 F CB 1.835 40.824 39.000 -0.018 0.000 1.130 121 F HN 0.316 nan 8.300 nan 0.000 0.454 122 L N 5.545 126.727 121.223 -0.068 0.000 2.265 122 L HA 0.459 4.795 4.340 -0.005 0.000 0.288 122 L C -0.966 175.964 176.870 0.100 0.000 1.058 122 L CA -0.641 54.186 54.840 -0.021 0.000 0.809 122 L CB 0.876 42.860 42.059 -0.125 0.000 1.179 122 L HN 0.523 nan 8.230 nan 0.000 0.429 123 L N 5.020 126.297 121.223 0.090 0.000 2.325 123 L HA 0.305 4.642 4.340 -0.005 0.000 0.284 123 L C 1.263 178.229 176.870 0.160 0.000 1.089 123 L CA 0.746 55.638 54.840 0.086 0.000 0.836 123 L CB 0.733 42.749 42.059 -0.072 0.000 1.184 123 L HN 0.910 nan 8.230 nan 0.000 0.444 124 T N 0.966 115.633 114.554 0.188 0.000 3.054 124 T HA 0.164 4.511 4.350 -0.005 0.000 0.259 124 T C 0.543 175.348 174.700 0.175 0.000 1.092 124 T CA 0.564 62.782 62.100 0.196 0.000 1.121 124 T CB 0.040 69.020 68.868 0.187 0.000 0.912 124 T HN 0.652 nan 8.240 nan 0.000 0.489 125 E N -0.623 119.669 120.200 0.153 0.000 2.396 125 E HA 0.518 4.865 4.350 -0.005 0.000 0.280 125 E C -1.873 174.807 176.600 0.133 0.000 1.065 125 E CA -0.858 55.626 56.400 0.139 0.000 0.831 125 E CB 1.610 31.367 29.700 0.095 0.000 1.272 125 E HN 0.231 nan 8.360 nan 0.000 0.443 126 M N 1.284 120.970 119.600 0.144 0.000 2.662 126 M HA 0.341 4.817 4.480 -0.005 0.000 0.310 126 M C 0.251 176.614 176.300 0.105 0.000 1.204 126 M CA -0.667 54.744 55.300 0.186 0.000 0.891 126 M CB 2.159 34.978 32.600 0.364 0.000 1.732 126 M HN 0.614 nan 8.290 nan 0.000 0.467 127 S N -1.840 113.942 115.700 0.137 0.000 2.603 127 S HA 0.143 4.610 4.470 -0.005 0.000 0.232 127 S C 0.280 174.898 174.600 0.030 0.000 1.016 127 S CA -0.647 57.581 58.200 0.046 0.000 0.976 127 S CB -0.412 62.818 63.200 0.050 0.000 0.921 127 S HN 0.782 nan 8.310 nan 0.000 0.516 128 H N 0.987 120.069 119.070 0.020 0.000 2.679 128 H HA 0.375 4.927 4.556 -0.006 0.000 0.369 128 H C -2.128 173.204 175.328 0.006 0.000 1.178 128 H CA -1.332 54.725 56.048 0.015 0.000 1.419 128 H CB -0.594 29.181 29.762 0.022 0.000 1.458 128 H HN -0.106 nan 8.280 nan 0.000 0.605 129 P HA -0.197 nan 4.420 nan 0.000 0.216 129 P C 1.717 178.910 177.300 -0.179 0.000 1.167 129 P CA 2.666 65.718 63.100 -0.080 0.000 0.933 129 P CB -0.548 31.152 31.700 0.000 0.000 0.793 130 G N -0.938 107.775 108.800 -0.145 0.000 2.564 130 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.216 130 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.216 130 G C 1.499 176.232 174.900 -0.278 0.000 1.124 130 G CA 0.703 45.716 45.100 -0.145 0.000 0.764 130 G HN 0.403 nan 8.290 nan 0.000 0.550 131 A N 1.447 123.925 122.820 -0.571 0.000 2.070 131 A HA -0.048 4.269 4.320 -0.005 0.000 0.220 131 A C 2.245 179.709 177.584 -0.199 0.000 1.159 131 A CA 1.860 53.654 52.037 -0.405 0.000 0.656 131 A CB -0.182 18.545 19.000 -0.455 0.000 0.800 131 A HN 0.494 nan 8.150 nan 0.000 0.453 132 E N 0.239 120.322 120.200 -0.194 0.000 2.347 132 E HA -0.149 4.198 4.350 -0.005 0.000 0.196 132 E C 1.729 178.209 176.600 -0.201 0.000 1.008 132 E CA 1.050 57.360 56.400 -0.149 0.000 0.852 132 E CB -0.628 28.996 29.700 -0.127 0.000 0.783 132 E HN 0.680 nan 8.360 nan 0.000 0.505 133 M N -0.681 118.737 119.600 -0.303 0.000 2.086 133 M HA -0.069 4.408 4.480 -0.005 0.000 0.261 133 M C 1.149 176.958 176.300 -0.818 0.000 1.067 133 M CA 1.999 56.925 55.300 -0.624 0.000 1.116 133 M CB -0.115 32.018 32.600 -0.778 0.000 1.348 133 M HN 0.099 nan 8.290 nan 0.000 0.407 134 F N -2.357 117.573 119.950 -0.033 0.000 2.671 134 F HA 0.252 4.780 4.527 0.001 0.000 0.303 134 F C 1.725 177.575 175.800 0.082 0.000 0.935 134 F CA -0.335 57.683 58.000 0.030 0.000 1.136 134 F CB -0.251 38.716 39.000 -0.054 0.000 0.929 134 F HN -0.122 nan 8.300 nan 0.000 0.659 135 I N 0.595 121.245 120.570 0.134 0.000 2.202 135 I HA -0.292 3.875 4.170 -0.005 0.000 0.242 135 I C 2.593 178.794 176.117 0.139 0.000 1.091 135 I CA 1.677 63.059 61.300 0.136 0.000 1.368 135 I CB -0.390 37.646 38.000 0.060 0.000 1.058 135 I HN 0.240 nan 8.210 nan 0.000 0.410 136 Q N 1.070 120.905 119.800 0.058 0.000 2.112 136 Q HA -0.207 4.130 4.340 -0.005 0.000 0.206 136 Q C 2.135 178.172 176.000 0.062 0.000 0.987 136 Q CA 2.095 57.921 55.803 0.038 0.000 0.858 136 Q CB -0.347 28.383 28.738 -0.013 0.000 0.905 136 Q HN 0.555 nan 8.270 nan 0.000 0.420 137 G N -0.683 108.165 108.800 0.080 0.000 2.534 137 G HA2 -0.042 3.915 3.960 -0.005 0.000 0.217 137 G HA3 -0.042 3.915 3.960 -0.005 0.000 0.217 137 G C 1.105 176.071 174.900 0.111 0.000 1.128 137 G CA 0.593 45.743 45.100 0.084 0.000 0.784 137 G HN 0.458 nan 8.290 nan 0.000 0.542 138 A N 0.032 122.954 122.820 0.170 0.000 2.343 138 A HA 0.710 5.027 4.320 -0.005 0.000 0.223 138 A C 2.420 180.088 177.584 0.140 0.000 1.214 138 A CA 1.172 53.306 52.037 0.162 0.000 0.900 138 A CB -0.082 19.072 19.000 0.256 0.000 0.942 138 A HN 0.451 nan 8.150 nan 0.000 0.507 139 A N 1.093 123.992 122.820 0.131 0.000 1.873 139 A HA -0.249 4.068 4.320 -0.005 0.000 0.218 139 A C 1.706 179.337 177.584 0.077 0.000 1.193 139 A CA 2.167 54.271 52.037 0.111 0.000 0.629 139 A CB -0.596 18.453 19.000 0.082 0.000 0.826 139 A HN 0.411 nan 8.150 nan 0.000 0.447 140 D N -0.926 119.502 120.400 0.048 0.000 2.117 140 D HA -0.143 4.494 4.640 -0.005 0.000 0.197 140 D C 1.913 178.232 176.300 0.032 0.000 0.987 140 D CA 1.494 55.509 54.000 0.024 0.000 0.829 140 D CB -0.397 40.408 40.800 0.009 0.000 0.961 140 D HN 0.724 nan 8.370 nan 0.000 0.460 141 E N 0.009 120.232 120.200 0.038 0.000 2.106 141 E HA -0.108 4.239 4.350 -0.005 0.000 0.192 141 E C 2.221 178.850 176.600 0.048 0.000 0.984 141 E CA 0.425 56.843 56.400 0.031 0.000 0.806 141 E CB -0.006 29.705 29.700 0.017 0.000 0.750 141 E HN 0.249 nan 8.360 nan 0.000 0.458 142 I N 0.654 121.269 120.570 0.075 0.000 2.252 142 I HA -0.234 3.933 4.170 -0.005 0.000 0.245 142 I C 2.507 178.703 176.117 0.131 0.000 1.102 142 I CA 0.891 62.254 61.300 0.106 0.000 1.385 142 I CB -0.264 37.829 38.000 0.155 0.000 1.064 142 I HN 0.157 nan 8.210 nan 0.000 0.414 143 A N 0.973 123.864 122.820 0.118 0.000 1.902 143 A HA -0.199 4.118 4.320 -0.005 0.000 0.217 143 A C 2.372 180.014 177.584 0.096 0.000 1.181 143 A CA 1.439 53.548 52.037 0.120 0.000 0.623 143 A CB -0.536 18.471 19.000 0.013 0.000 0.818 143 A HN 0.312 nan 8.150 nan 0.000 0.443 144 R N -1.182 119.349 120.500 0.053 0.000 2.096 144 R HA -0.081 4.256 4.340 -0.005 0.000 0.235 144 R C 2.338 178.676 176.300 0.063 0.000 1.127 144 R CA 1.527 57.651 56.100 0.040 0.000 0.968 144 R CB -0.439 29.874 30.300 0.021 0.000 0.861 144 R HN 0.706 nan 8.270 nan 0.000 0.440 145 M N 0.360 120.002 119.600 0.070 0.000 2.117 145 M HA -0.109 4.368 4.480 -0.005 0.000 0.262 145 M C 2.065 178.420 176.300 0.092 0.000 1.065 145 M CA 2.199 57.538 55.300 0.065 0.000 1.114 145 M CB -0.367 32.266 32.600 0.055 0.000 1.361 145 M HN 0.247 nan 8.290 nan 0.000 0.408 146 G N -0.226 108.664 108.800 0.150 0.000 2.421 146 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.216 146 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.216 146 G C 1.336 176.358 174.900 0.204 0.000 1.171 146 G CA 1.093 46.304 45.100 0.185 0.000 0.775 146 G HN 0.409 nan 8.290 nan 0.000 0.543 147 V N 1.603 121.649 119.914 0.219 0.000 2.287 147 V HA -0.169 3.947 4.120 -0.005 0.000 0.248 147 V C 2.493 178.642 176.094 0.092 0.000 1.053 147 V CA 2.204 64.598 62.300 0.157 0.000 1.027 147 V CB -0.447 31.420 31.823 0.073 0.000 0.646 147 V HN 0.296 nan 8.190 nan 0.000 0.447 148 D N -0.065 120.376 120.400 0.068 0.000 2.263 148 D HA -0.079 4.557 4.640 -0.005 0.000 0.208 148 D C 1.762 178.087 176.300 0.041 0.000 0.971 148 D CA 1.008 55.035 54.000 0.045 0.000 0.867 148 D CB -0.075 40.745 40.800 0.034 0.000 0.929 148 D HN 0.382 nan 8.370 nan 0.000 0.492 149 L N -0.838 120.415 121.223 0.049 0.000 2.592 149 L HA 0.216 4.553 4.340 -0.005 0.000 0.227 149 L C 1.414 178.300 176.870 0.028 0.000 1.127 149 L CA 0.213 55.073 54.840 0.034 0.000 0.884 149 L CB 0.130 42.208 42.059 0.031 0.000 1.065 149 L HN 0.066 nan 8.230 nan 0.000 0.457 150 G N 0.321 109.146 108.800 0.042 0.000 2.143 150 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.249 150 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.249 150 G C 0.301 175.211 174.900 0.017 0.000 0.981 150 G CA 0.065 45.184 45.100 0.032 0.000 0.665 150 G HN 0.100 nan 8.290 nan 0.000 0.528 151 V N 0.170 120.090 119.914 0.010 0.000 2.673 151 V HA 0.202 4.318 4.120 -0.005 0.000 0.303 151 V C 1.456 177.510 176.094 -0.067 0.000 1.046 151 V CA 1.467 63.698 62.300 -0.115 0.000 1.126 151 V CB 1.342 33.004 31.823 -0.269 0.000 0.934 151 V HN 0.463 nan 8.190 nan 0.000 0.487 152 K N 2.474 122.786 120.400 -0.147 0.000 2.380 152 K HA 0.258 4.575 4.320 -0.005 0.000 0.198 152 K C 0.052 176.615 176.600 -0.062 0.000 1.070 152 K CA -0.013 56.262 56.287 -0.019 0.000 1.040 152 K CB 0.422 32.895 32.500 -0.045 0.000 0.903 152 K HN 0.592 nan 8.250 nan 0.000 0.549 153 N N 0.584 119.032 118.700 -0.420 0.000 2.314 153 N HA 0.294 5.031 4.740 -0.005 0.000 0.294 153 N C -1.377 173.762 175.510 -0.619 0.000 1.029 153 N CA -0.358 52.350 53.050 -0.570 0.000 0.845 153 N CB 1.502 39.118 38.487 -1.452 0.000 1.321 153 N HN -0.070 nan 8.380 nan 0.000 0.481 154 Y N -0.424 119.867 120.300 -0.014 0.000 2.545 154 Y HA 0.476 5.023 4.550 -0.005 0.000 0.348 154 Y C -0.162 175.881 175.900 0.238 0.000 1.002 154 Y CA -1.022 57.151 58.100 0.122 0.000 1.039 154 Y CB 1.963 40.455 38.460 0.054 0.000 1.271 154 Y HN 0.080 nan 8.280 nan 0.000 0.467 155 V N 2.213 122.333 119.914 0.342 0.000 2.409 155 V HA 0.729 4.845 4.120 -0.005 0.000 0.291 155 V C 0.220 176.410 176.094 0.159 0.000 1.020 155 V CA -0.605 61.824 62.300 0.215 0.000 0.848 155 V CB 1.247 33.148 31.823 0.131 0.000 0.990 155 V HN 0.946 nan 8.190 nan 0.000 0.430 156 G N 5.223 114.089 108.800 0.109 0.000 2.521 156 G HA2 0.744 4.701 3.960 -0.005 0.000 0.323 156 G HA3 0.744 4.701 3.960 -0.005 0.000 0.323 156 G C -2.589 172.346 174.900 0.058 0.000 1.211 156 G CA -1.374 43.772 45.100 0.076 0.000 0.979 156 G HN 0.548 nan 8.290 nan 0.000 0.490 161 P HA -0.279 nan 4.420 nan 0.000 0.216 161 P C 1.268 178.515 177.300 -0.088 0.000 1.154 161 P CA 1.322 64.436 63.100 0.024 0.000 0.865 161 P CB 0.313 32.062 31.700 0.082 0.000 0.789 162 E N -0.369 119.781 120.200 -0.083 0.000 2.265 162 E HA -0.190 4.157 4.350 -0.005 0.000 0.196 162 E C 1.628 178.119 176.600 -0.182 0.000 0.996 162 E CA 1.108 57.424 56.400 -0.141 0.000 0.832 162 E CB -0.587 29.068 29.700 -0.075 0.000 0.756 162 E HN 0.173 nan 8.360 nan 0.000 0.491 163 R N 0.268 120.686 120.500 -0.136 0.000 2.119 163 R HA 0.086 4.423 4.340 -0.005 0.000 0.222 163 R C 2.344 178.542 176.300 -0.169 0.000 1.088 163 R CA 0.393 56.421 56.100 -0.119 0.000 0.984 163 R CB -1.013 29.249 30.300 -0.063 0.000 0.884 163 R HN 0.227 nan 8.270 nan 0.000 0.447 164 L N 0.805 121.901 121.223 -0.210 0.000 2.093 164 L HA -0.027 4.310 4.340 -0.005 0.000 0.208 164 L C 2.300 178.870 176.870 -0.501 0.000 1.085 164 L CA 1.588 56.285 54.840 -0.239 0.000 0.755 164 L CB -0.734 41.256 42.059 -0.115 0.000 0.904 164 L HN 0.099 nan 8.230 nan 0.000 0.435 165 S N -0.963 114.221 115.700 -0.860 0.000 2.368 165 S HA -0.224 4.243 4.470 -0.005 0.000 0.224 165 S C 2.263 176.609 174.600 -0.422 0.000 1.029 165 S CA 1.257 58.834 58.200 -1.038 0.000 0.988 165 S CB -0.238 62.389 63.200 -0.954 0.000 0.838 165 S HN 0.448 nan 8.310 nan 0.000 0.462 166 R N 0.885 121.212 120.500 -0.289 0.000 2.081 166 R HA 0.044 4.381 4.340 -0.005 0.000 0.235 166 R C 2.152 178.365 176.300 -0.145 0.000 1.131 166 R CA 1.621 57.620 56.100 -0.168 0.000 0.960 166 R CB -1.195 29.032 30.300 -0.122 0.000 0.856 166 R HN 0.466 nan 8.270 nan 0.000 0.436 167 L N 0.640 121.770 121.223 -0.154 0.000 2.017 167 L HA -0.058 4.279 4.340 -0.005 0.000 0.208 167 L C 2.274 179.048 176.870 -0.161 0.000 1.073 167 L CA 2.040 56.797 54.840 -0.138 0.000 0.745 167 L CB -0.772 41.222 42.059 -0.107 0.000 0.894 167 L HN 0.168 nan 8.230 nan 0.000 0.432 168 R N 0.041 120.455 120.500 -0.143 0.000 2.127 168 R HA -0.147 4.189 4.340 -0.005 0.000 0.238 168 R C 2.051 178.305 176.300 -0.077 0.000 1.134 168 R CA 1.522 57.571 56.100 -0.084 0.000 0.975 168 R CB -0.560 29.753 30.300 0.022 0.000 0.865 168 R HN 0.471 nan 8.270 nan 0.000 0.447 169 E N 0.240 120.388 120.200 -0.086 0.000 2.072 169 E HA -0.146 4.201 4.350 -0.005 0.000 0.191 169 E C 2.114 178.672 176.600 -0.071 0.000 0.985 169 E CA 1.539 57.902 56.400 -0.061 0.000 0.801 169 E CB -0.225 29.437 29.700 -0.063 0.000 0.750 169 E HN 0.441 nan 8.360 nan 0.000 0.452 170 I N 1.419 121.931 120.570 -0.097 0.000 2.252 170 I HA -0.222 3.945 4.170 -0.005 0.000 0.245 170 I C 2.543 178.582 176.117 -0.131 0.000 1.102 170 I CA 0.988 62.229 61.300 -0.098 0.000 1.385 170 I CB -0.325 37.615 38.000 -0.100 0.000 1.064 170 I HN 0.100 nan 8.210 nan 0.000 0.414 171 I N -1.220 119.218 120.570 -0.220 0.000 3.251 171 I HA 0.347 4.514 4.170 -0.005 0.000 0.277 171 I C 1.007 177.044 176.117 -0.133 0.000 1.268 171 I CA 0.350 61.477 61.300 -0.288 0.000 1.449 171 I CB -0.684 36.905 38.000 -0.685 0.000 1.083 171 I HN 0.236 nan 8.210 nan 0.000 0.464 172 G N 1.612 110.362 108.800 -0.084 0.000 2.746 172 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.685 172 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.685 172 G C -0.011 174.884 174.900 -0.009 0.000 1.350 172 G CA -0.084 44.998 45.100 -0.030 0.000 0.837 172 G HN 0.247 nan 8.290 nan 0.000 0.564 173 Q N -0.313 119.495 119.800 0.013 0.000 2.311 173 Q HA -0.002 4.335 4.340 -0.005 0.000 0.203 173 Q C 1.879 177.905 176.000 0.043 0.000 0.954 173 Q CA 1.646 57.467 55.803 0.029 0.000 0.885 173 Q CB 0.034 28.789 28.738 0.029 0.000 0.963 173 Q HN 0.699 nan 8.270 nan 0.000 0.471 174 D N 0.710 121.136 120.400 0.044 0.000 2.137 174 D HA -0.011 4.626 4.640 -0.005 0.000 0.202 174 D C 0.405 176.765 176.300 0.099 0.000 0.970 174 D CA 0.310 54.348 54.000 0.063 0.000 0.837 174 D CB 0.107 40.936 40.800 0.049 0.000 0.981 174 D HN -0.002 nan 8.370 nan 0.000 0.475 175 S N 0.576 116.336 115.700 0.100 0.000 2.550 175 S HA -0.057 4.410 4.470 -0.005 0.000 0.285 175 S C -0.014 174.720 174.600 0.223 0.000 1.326 175 S CA -0.247 58.057 58.200 0.172 0.000 1.037 175 S CB 0.315 63.608 63.200 0.154 0.000 0.838 175 S HN 0.090 nan 8.310 nan 0.000 0.519 176 F N 2.783 122.790 119.950 0.095 0.000 2.411 176 F HA 0.586 5.109 4.527 -0.006 0.000 0.350 176 F C -0.504 175.394 175.800 0.163 0.000 1.114 176 F CA -1.064 56.986 58.000 0.082 0.000 1.135 176 F CB 0.651 39.651 39.000 0.000 0.000 1.120 176 F HN 0.347 nan 8.300 nan 0.000 0.495 177 L N 8.654 129.666 121.223 -0.352 0.000 2.381 177 L HA 0.643 4.980 4.340 -0.005 0.000 0.274 177 L C -1.192 175.490 176.870 -0.313 0.000 0.988 177 L CA -0.704 54.036 54.840 -0.166 0.000 0.824 177 L CB 1.538 43.567 42.059 -0.050 0.000 1.263 177 L HN 0.564 nan 8.230 nan 0.000 0.410 178 I N 0.946 121.458 120.570 -0.098 0.000 2.646 178 I HA 0.901 5.067 4.170 -0.005 0.000 0.299 178 I C -0.725 175.392 176.117 0.000 0.000 1.036 178 I CA -0.337 60.915 61.300 -0.080 0.000 1.074 178 I CB 2.282 40.273 38.000 -0.015 0.000 1.258 178 I HN 0.557 nan 8.210 nan 0.000 0.430 179 S N 4.435 120.132 115.700 -0.005 0.000 2.579 179 S HA 0.619 5.085 4.470 -0.005 0.000 0.272 179 S C -2.732 171.875 174.600 0.012 0.000 1.141 179 S CA -0.936 57.274 58.200 0.016 0.000 0.843 179 S CB 2.293 65.511 63.200 0.029 0.000 1.122 179 S HN 0.634 nan 8.310 nan 0.000 0.468 191 E N 1.015 121.199 120.200 -0.027 0.000 2.077 191 E HA -0.072 4.274 4.350 -0.005 0.000 0.193 191 E C 2.635 179.224 176.600 -0.017 0.000 0.989 191 E CA 1.796 58.180 56.400 -0.027 0.000 0.800 191 E CB -0.597 29.123 29.700 0.034 0.000 0.746 191 E HN 0.400 nan 8.360 nan 0.000 0.452 192 T N 2.023 116.595 114.554 0.029 0.000 2.665 192 T HA -0.127 4.220 4.350 -0.005 0.000 0.268 192 T C 1.935 176.647 174.700 0.019 0.000 1.035 192 T CA 0.876 63.018 62.100 0.069 0.000 1.151 192 T CB -0.233 68.662 68.868 0.046 0.000 0.862 192 T HN 0.132 nan 8.240 nan 0.000 0.438 193 L N 0.599 121.800 121.223 -0.037 0.000 2.633 193 L HA 0.039 4.376 4.340 -0.005 0.000 0.235 193 L C 2.606 179.392 176.870 -0.139 0.000 1.163 193 L CA 0.438 55.242 54.840 -0.061 0.000 0.859 193 L CB -0.366 41.666 42.059 -0.045 0.000 0.973 193 L HN 0.137 nan 8.230 nan 0.000 0.451 194 R N -0.652 119.679 120.500 -0.281 0.000 2.153 194 R HA -0.021 4.315 4.340 -0.005 0.000 0.218 194 R C 1.516 177.424 176.300 -0.655 0.000 1.072 194 R CA 1.211 56.983 56.100 -0.547 0.000 0.990 194 R CB 0.047 29.825 30.300 -0.870 0.000 0.889 194 R HN 0.328 nan 8.270 nan 0.000 0.452 195 F N -0.545 119.390 119.950 -0.024 0.000 2.577 195 F HA 0.351 4.875 4.527 -0.005 0.000 0.276 195 F C 1.068 176.839 175.800 -0.048 0.000 1.032 195 F CA -0.477 57.503 58.000 -0.033 0.000 1.297 195 F CB -0.422 38.559 39.000 -0.032 0.000 1.061 195 F HN -0.208 nan 8.300 nan 0.000 0.680 196 A N 0.581 123.469 122.820 0.114 0.000 2.316 196 A HA 0.287 4.604 4.320 -0.005 0.000 0.284 196 A C 0.738 178.288 177.584 -0.058 0.000 1.115 196 A CA -0.303 51.736 52.037 0.004 0.000 0.812 196 A CB 0.164 19.165 19.000 0.003 0.000 1.064 196 A HN 0.252 nan 8.150 nan 0.000 0.489 197 D N 0.295 120.597 120.400 -0.163 0.000 2.289 197 D HA 0.259 4.896 4.640 -0.005 0.000 0.207 197 D C 0.568 176.824 176.300 -0.072 0.000 0.966 197 D CA 1.670 55.591 54.000 -0.132 0.000 0.868 197 D CB 0.327 40.974 40.800 -0.255 0.000 0.943 197 D HN 0.680 nan 8.370 nan 0.000 0.514 198 A N 0.639 123.385 122.820 -0.123 0.000 2.574 198 A HA 0.572 4.889 4.320 -0.005 0.000 0.297 198 A C -0.825 176.745 177.584 -0.023 0.000 1.062 198 A CA -0.826 51.200 52.037 -0.018 0.000 0.686 198 A CB 1.182 20.224 19.000 0.071 0.000 1.285 198 A HN 0.101 nan 8.150 nan 0.000 0.403 199 I N -0.629 119.944 120.570 0.004 0.000 2.498 199 I HA 0.746 4.913 4.170 -0.005 0.000 0.301 199 I C -0.823 175.299 176.117 0.009 0.000 0.984 199 I CA -0.833 60.469 61.300 0.004 0.000 1.204 199 I CB 1.475 39.477 38.000 0.004 0.000 1.362 199 I HN 0.467 nan 8.210 nan 0.000 0.471 200 I N 5.658 126.231 120.570 0.005 0.000 2.339 200 I HA 0.455 4.622 4.170 -0.005 0.000 0.290 200 I C -0.572 175.550 176.117 0.010 0.000 0.994 200 I CA -0.823 60.480 61.300 0.006 0.000 1.191 200 I CB 1.760 39.757 38.000 -0.004 0.000 1.343 200 I HN 0.350 nan 8.210 nan 0.000 0.458 201 V N 5.345 125.268 119.914 0.015 0.000 2.588 201 V HA 0.635 4.752 4.120 -0.005 0.000 0.304 201 V C 0.509 176.619 176.094 0.027 0.000 1.042 201 V CA -0.251 62.051 62.300 0.004 0.000 0.877 201 V CB 1.519 33.334 31.823 -0.014 0.000 0.996 201 V HN 0.971 nan 8.190 nan 0.000 0.425 202 G N 2.836 111.636 108.800 -0.001 0.000 2.487 202 G HA2 0.127 4.084 3.960 -0.005 0.000 0.212 202 G HA3 0.127 4.084 3.960 -0.005 0.000 0.212 202 G C 1.086 175.675 174.900 -0.518 0.000 1.988 202 G CA -0.153 44.973 45.100 0.043 0.000 0.724 202 G HN 0.533 nan 8.290 nan 0.000 0.755 203 R N 0.788 120.867 120.500 -0.702 0.000 2.119 203 R HA -0.095 4.241 4.340 -0.005 0.000 0.246 203 R C 2.694 178.684 176.300 -0.516 0.000 1.146 203 R CA 1.707 57.274 56.100 -0.889 0.000 0.962 203 R CB -0.573 29.491 30.300 -0.393 0.000 0.863 203 R HN 0.290 nan 8.270 nan 0.000 0.442 204 S N 0.240 115.766 115.700 -0.289 0.000 2.493 204 S HA -0.084 4.383 4.470 -0.005 0.000 0.243 204 S C 1.690 176.193 174.600 -0.163 0.000 0.991 204 S CA 0.947 59.040 58.200 -0.178 0.000 0.957 204 S CB -0.108 63.022 63.200 -0.116 0.000 0.756 204 S HN 0.278 nan 8.310 nan 0.000 0.521 205 I N -0.765 119.682 120.570 -0.205 0.000 3.534 205 I HA 0.048 4.215 4.170 -0.005 0.000 0.251 205 I C 1.731 177.817 176.117 -0.051 0.000 1.136 205 I CA 0.173 61.413 61.300 -0.099 0.000 1.475 205 I CB -0.289 37.697 38.000 -0.023 0.000 1.526 205 I HN 0.318 nan 8.210 nan 0.000 0.454 206 Y N 0.616 120.917 120.300 0.003 0.000 2.578 206 Y HA 0.347 4.894 4.550 -0.005 0.000 0.297 206 Y C 0.536 176.442 175.900 0.010 0.000 1.176 206 Y CA 0.044 58.150 58.100 0.010 0.000 1.315 206 Y CB -0.351 38.122 38.460 0.021 0.000 1.031 206 Y HN -0.027 nan 8.280 nan 0.000 0.524 212 A N 0.599 123.447 122.820 0.047 0.000 1.908 212 A HA 0.117 4.434 4.320 -0.005 0.000 0.218 212 A C 2.195 179.753 177.584 -0.043 0.000 1.181 212 A CA 2.603 54.709 52.037 0.114 0.000 0.627 212 A CB -1.174 17.947 19.000 0.201 0.000 0.818 212 A HN 0.311 nan 8.150 nan 0.000 0.445 213 A N -0.221 122.577 122.820 -0.038 0.000 1.898 213 A HA 0.190 4.507 4.320 -0.005 0.000 0.216 213 A C 2.513 180.016 177.584 -0.134 0.000 1.181 213 A CA 2.028 54.016 52.037 -0.082 0.000 0.620 213 A CB -1.017 17.960 19.000 -0.038 0.000 0.819 213 A HN 1.041 nan 8.150 nan 0.000 0.442 214 A N -0.000 122.757 122.820 -0.105 0.000 1.877 214 A HA 0.128 4.445 4.320 -0.005 0.000 0.216 214 A C 2.538 180.029 177.584 -0.154 0.000 1.186 214 A CA 2.273 54.245 52.037 -0.108 0.000 0.620 214 A CB -1.131 17.821 19.000 -0.080 0.000 0.822 214 A HN 1.071 nan 8.150 nan 0.000 0.443 215 A N -0.120 122.585 122.820 -0.191 0.000 1.883 215 A HA 0.114 4.431 4.320 -0.005 0.000 0.217 215 A C 2.543 179.875 177.584 -0.420 0.000 1.186 215 A CA 2.360 54.251 52.037 -0.244 0.000 0.624 215 A CB -1.166 17.721 19.000 -0.188 0.000 0.822 215 A HN 1.161 nan 8.150 nan 0.000 0.444 216 A N -0.554 121.842 122.820 -0.706 0.000 1.940 216 A HA 0.063 4.380 4.320 -0.005 0.000 0.219 216 A C 2.414 179.824 177.584 -0.291 0.000 1.176 216 A CA 2.103 53.728 52.037 -0.687 0.000 0.631 216 A CB -1.417 17.209 19.000 -0.624 0.000 0.814 216 A HN 0.768 nan 8.150 nan 0.000 0.446 217 G N -0.013 108.660 108.800 -0.211 0.000 2.421 217 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.216 217 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.216 217 G C 1.529 176.369 174.900 -0.100 0.000 1.171 217 G CA 1.087 46.112 45.100 -0.124 0.000 0.775 217 G HN 0.486 nan 8.290 nan 0.000 0.543 218 I N 0.586 121.092 120.570 -0.107 0.000 2.208 218 I HA -0.164 4.003 4.170 -0.005 0.000 0.245 218 I C 2.677 178.757 176.117 -0.061 0.000 1.097 218 I CA 0.883 62.138 61.300 -0.074 0.000 1.363 218 I CB -0.230 37.729 38.000 -0.069 0.000 1.051 218 I HN 0.172 nan 8.210 nan 0.000 0.413 219 I N 0.336 120.860 120.570 -0.078 0.000 2.202 219 I HA -0.268 3.899 4.170 -0.005 0.000 0.242 219 I C 2.722 178.820 176.117 -0.031 0.000 1.091 219 I CA 1.301 62.576 61.300 -0.042 0.000 1.368 219 I CB -0.554 37.426 38.000 -0.033 0.000 1.058 219 I HN 0.299 nan 8.210 nan 0.000 0.410 220 E N 0.851 121.022 120.200 -0.048 0.000 2.160 220 E HA -0.246 4.100 4.350 -0.005 0.000 0.195 220 E C 2.150 178.734 176.600 -0.027 0.000 0.991 220 E CA 1.569 57.950 56.400 -0.030 0.000 0.810 220 E CB 0.009 29.686 29.700 -0.038 0.000 0.742 220 E HN 0.358 nan 8.360 nan 0.000 0.466 221 S N 0.464 116.144 115.700 -0.035 0.000 2.343 221 S HA -0.115 4.352 4.470 -0.005 0.000 0.219 221 S C 1.619 176.206 174.600 -0.022 0.000 1.033 221 S CA 1.148 59.330 58.200 -0.029 0.000 1.014 221 S CB -0.524 62.656 63.200 -0.034 0.000 0.915 221 S HN 0.387 nan 8.310 nan 0.000 0.435 222 I N 0.000 120.558 120.570 -0.021 0.000 2.984 222 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 222 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 222 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494