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 2ew1_1_A DATA FIRST_RESID 4 DATA SEQUENCE DYDFLFKIVL IGNAGVGKTC LVRRFTQGLF PPGQGATIGV DFMIKTVEIN DATA SEQUENCE GEKVKLQIWD TAGQERFRSI TQSYYRSANA LILTYDITCE ESFRCLPEWL DATA SEQUENCE REIEQYASNK VITVLVGNKI DLAERREVSQ QRAEEFSEAQ DMYYLETSAK DATA SEQUENCE ESDNVEKLFL DLACRLISEA R 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.170 176.300 -0.217 0.000 2.045 4 D CA 0.000 53.795 54.000 -0.341 0.000 0.868 4 D CB 0.000 40.581 40.800 -0.365 0.000 0.688 5 Y N -0.726 119.556 120.300 -0.031 0.000 2.568 5 Y HA 0.540 5.133 4.550 0.072 0.000 0.327 5 Y C 1.032 176.890 175.900 -0.070 0.000 1.163 5 Y CA -0.686 57.401 58.100 -0.022 0.000 1.219 5 Y CB 0.707 39.159 38.460 -0.013 0.000 1.308 5 Y HN 0.037 nan 8.280 nan 0.000 0.503 6 D N -0.018 120.457 120.400 0.125 0.000 2.301 6 D HA 0.101 4.783 4.640 0.070 0.000 0.206 6 D C -0.598 175.417 176.300 -0.474 0.000 0.979 6 D CA 1.135 55.042 54.000 -0.154 0.000 0.874 6 D CB 0.295 41.065 40.800 -0.050 0.000 0.968 6 D HN 0.318 nan 8.370 nan 0.000 0.510 7 F N 0.018 120.016 119.950 0.080 0.000 2.601 7 F HA 0.461 5.030 4.527 0.070 0.000 0.309 7 F C -0.677 174.854 175.800 -0.448 0.000 1.089 7 F CA -1.016 56.843 58.000 -0.235 0.000 0.940 7 F CB 2.378 41.143 39.000 -0.392 0.000 1.273 7 F HN -0.346 nan 8.300 nan 0.000 0.450 8 L N 3.054 123.967 121.223 -0.517 0.000 2.409 8 L HA 0.717 5.099 4.340 0.070 0.000 0.272 8 L C -1.833 174.700 176.870 -0.563 0.000 0.980 8 L CA -0.211 54.309 54.840 -0.534 0.000 0.826 8 L CB 1.189 43.012 42.059 -0.393 0.000 1.268 8 L HN 0.553 nan 8.230 nan 0.000 0.407 9 F N 2.686 122.695 119.950 0.100 0.000 2.577 9 F HA 0.568 5.136 4.527 0.069 0.000 0.318 9 F C -0.362 175.557 175.800 0.198 0.000 1.065 9 F CA -0.928 57.159 58.000 0.144 0.000 0.929 9 F CB 1.978 41.051 39.000 0.121 0.000 1.237 9 F HN 0.166 nan 8.300 nan 0.000 0.468 10 K N 3.088 123.770 120.400 0.469 0.000 2.425 10 K HA 0.625 4.987 4.320 0.070 0.000 0.259 10 K C -1.243 175.621 176.600 0.440 0.000 0.978 10 K CA -0.307 56.312 56.287 0.552 0.000 0.883 10 K CB 1.801 34.610 32.500 0.514 0.000 1.110 10 K HN 0.495 nan 8.250 nan 0.000 0.436 11 I N 2.739 123.585 120.570 0.460 0.000 2.441 11 I HA 0.340 4.552 4.170 0.070 0.000 0.295 11 I C -0.635 175.713 176.117 0.385 0.000 0.994 11 I CA -1.229 60.263 61.300 0.320 0.000 1.144 11 I CB 1.992 40.153 38.000 0.268 0.000 1.314 11 I HN 0.174 nan 8.210 nan 0.000 0.445 12 V N 6.545 126.606 119.914 0.246 0.000 2.483 12 V HA 0.370 4.532 4.120 0.070 0.000 0.297 12 V C -0.159 175.984 176.094 0.081 0.000 1.027 12 V CA -0.675 61.766 62.300 0.233 0.000 0.855 12 V CB 1.979 33.908 31.823 0.178 0.000 0.995 12 V HN 0.438 nan 8.190 nan 0.000 0.424 13 L N 6.518 127.793 121.223 0.087 0.000 2.305 13 L HA 0.639 5.020 4.340 0.070 0.000 0.281 13 L C -0.117 176.723 176.870 -0.049 0.000 1.085 13 L CA 0.096 54.935 54.840 -0.002 0.000 0.813 13 L CB 1.225 43.304 42.059 0.032 0.000 1.157 13 L HN 0.721 nan 8.230 nan 0.000 0.436 14 I N -0.307 120.160 120.570 -0.171 0.000 3.191 14 I HA 0.996 5.207 4.170 0.070 0.000 0.313 14 I C -0.165 175.595 176.117 -0.596 0.000 1.193 14 I CA -0.712 60.402 61.300 -0.309 0.000 0.968 14 I CB 2.602 40.421 38.000 -0.302 0.000 1.262 14 I HN 0.596 nan 8.210 nan 0.000 0.456 15 G N 1.734 109.882 108.800 -1.087 0.000 2.347 15 G HA2 0.034 4.036 3.960 0.070 0.000 0.321 15 G HA3 0.034 4.036 3.960 0.070 0.000 0.321 15 G C -1.738 172.977 174.900 -0.309 0.000 1.412 15 G CA -1.018 43.490 45.100 -0.987 0.000 0.990 15 G HN 0.837 nan 8.290 nan 0.000 0.637 16 N N 0.099 118.851 118.700 0.087 0.000 2.344 16 N HA 0.496 5.278 4.740 0.070 0.000 0.236 16 N C 0.985 176.608 175.510 0.188 0.000 1.279 16 N CA 0.760 54.004 53.050 0.324 0.000 0.882 16 N CB 0.737 39.401 38.487 0.296 0.000 1.110 16 N HN 1.207 nan 8.380 nan 0.000 0.436 17 A N 0.250 123.191 122.820 0.201 0.000 2.531 17 A HA 0.429 4.791 4.320 0.070 0.000 0.236 17 A C 1.398 179.046 177.584 0.107 0.000 1.062 17 A CA 0.534 52.655 52.037 0.141 0.000 0.760 17 A CB -0.728 18.359 19.000 0.145 0.000 0.995 17 A HN 1.021 nan 8.150 nan 0.000 0.501 18 G N 0.186 109.033 108.800 0.078 0.000 2.176 18 G HA2 -0.208 3.794 3.960 0.070 0.000 0.253 18 G HA3 -0.208 3.794 3.960 0.070 0.000 0.253 18 G C 0.900 175.835 174.900 0.058 0.000 0.979 18 G CA 0.830 45.969 45.100 0.065 0.000 0.641 18 G HN 2.191 nan 8.290 nan 0.000 0.530 19 V N -2.035 117.910 119.914 0.052 0.000 3.306 19 V HA 0.530 4.691 4.120 0.070 0.000 0.264 19 V C 1.940 178.044 176.094 0.016 0.000 1.149 19 V CA 1.628 63.947 62.300 0.033 0.000 1.143 19 V CB -0.204 31.635 31.823 0.028 0.000 0.767 19 V HN 2.284 nan 8.190 nan 0.000 0.476 20 G N 0.423 109.239 108.800 0.028 0.000 2.131 20 G HA2 -0.235 3.766 3.960 0.070 0.000 0.201 20 G HA3 -0.235 3.766 3.960 0.070 0.000 0.201 20 G C 0.558 175.476 174.900 0.030 0.000 1.000 20 G CA 0.382 45.507 45.100 0.041 0.000 0.680 20 G HN 0.502 nan 8.290 nan 0.000 0.514 21 K N -0.359 120.047 120.400 0.010 0.000 2.044 21 K HA -0.122 4.240 4.320 0.070 0.000 0.210 21 K C 2.583 179.200 176.600 0.029 0.000 1.049 21 K CA 1.996 58.290 56.287 0.012 0.000 0.927 21 K CB -0.376 32.119 32.500 -0.008 0.000 0.713 21 K HN 0.363 nan 8.250 nan 0.000 0.443 22 T N 1.141 115.697 114.554 0.003 0.000 2.652 22 T HA -0.182 4.210 4.350 0.070 0.000 0.267 22 T C 2.220 176.900 174.700 -0.033 0.000 1.039 22 T CA 1.480 63.567 62.100 -0.021 0.000 1.153 22 T CB -0.507 68.331 68.868 -0.050 0.000 0.863 22 T HN 0.320 nan 8.240 nan 0.000 0.428 23 C N 0.938 120.210 119.300 -0.046 0.000 2.413 23 C HA 0.037 4.539 4.460 0.070 0.000 0.277 23 C C 2.710 177.746 174.990 0.077 0.000 1.265 23 C CA 0.277 59.255 59.018 -0.068 0.000 1.752 23 C CB -1.513 26.193 27.740 -0.057 0.000 1.998 23 C HN 0.496 nan 8.230 nan 0.000 0.489 24 L N 0.280 121.571 121.223 0.114 0.000 1.994 24 L HA -0.152 4.229 4.340 0.070 0.000 0.208 24 L C 2.652 179.660 176.870 0.230 0.000 1.071 24 L CA 1.440 56.387 54.840 0.177 0.000 0.745 24 L CB -0.650 41.500 42.059 0.151 0.000 0.892 24 L HN 0.192 nan 8.230 nan 0.000 0.431 25 V N -0.293 119.732 119.914 0.185 0.000 2.287 25 V HA -0.313 3.849 4.120 0.070 0.000 0.248 25 V C 2.586 178.690 176.094 0.016 0.000 1.053 25 V CA 1.873 64.248 62.300 0.126 0.000 1.027 25 V CB -0.680 31.183 31.823 0.067 0.000 0.646 25 V HN 0.408 nan 8.190 nan 0.000 0.447 26 R N -0.293 120.201 120.500 -0.010 0.000 2.081 26 R HA -0.174 4.208 4.340 0.070 0.000 0.235 26 R C 2.514 178.794 176.300 -0.032 0.000 1.131 26 R CA 1.626 57.690 56.100 -0.060 0.000 0.960 26 R CB -0.416 29.829 30.300 -0.092 0.000 0.856 26 R HN 0.322 nan 8.270 nan 0.000 0.436 27 R N 0.726 121.251 120.500 0.041 0.000 2.105 27 R HA -0.175 4.207 4.340 0.070 0.000 0.239 27 R C 1.856 178.201 176.300 0.076 0.000 1.135 27 R CA 1.543 57.696 56.100 0.087 0.000 0.967 27 R CB -0.725 29.681 30.300 0.177 0.000 0.861 27 R HN 0.206 nan 8.270 nan 0.000 0.442 28 F N -0.074 119.814 119.950 -0.104 0.000 2.084 28 F HA -0.052 4.514 4.527 0.065 0.000 0.296 28 F C 1.970 177.618 175.800 -0.255 0.000 1.111 28 F CA 2.088 59.949 58.000 -0.231 0.000 1.224 28 F CB -0.864 37.756 39.000 -0.633 0.000 0.991 28 F HN 0.010 nan 8.300 nan 0.000 0.471 29 T N -0.657 113.666 114.554 -0.385 0.000 3.014 29 T HA -0.046 4.346 4.350 0.070 0.000 0.263 29 T C 1.641 176.136 174.700 -0.341 0.000 1.078 29 T CA 1.282 63.076 62.100 -0.510 0.000 1.135 29 T CB 0.027 68.693 68.868 -0.336 0.000 0.895 29 T HN 0.377 nan 8.240 nan 0.000 0.480 30 Q N -1.088 118.580 119.800 -0.220 0.000 2.280 30 Q HA 0.322 4.704 4.340 0.070 0.000 0.244 30 Q C 1.474 177.404 176.000 -0.116 0.000 0.847 30 Q CA 0.374 56.084 55.803 -0.156 0.000 0.945 30 Q CB 1.128 29.794 28.738 -0.119 0.000 1.115 30 Q HN 0.470 nan 8.270 nan 0.000 0.513 31 G N 1.154 109.894 108.800 -0.100 0.000 2.179 31 G HA2 -0.265 3.737 3.960 0.070 0.000 0.260 31 G HA3 -0.265 3.737 3.960 0.070 0.000 0.260 31 G C -0.215 174.682 174.900 -0.005 0.000 0.977 31 G CA 0.117 45.185 45.100 -0.054 0.000 0.641 31 G HN 0.228 nan 8.290 nan 0.000 0.533 32 L N -0.491 120.735 121.223 0.006 0.000 2.431 32 L HA 0.675 5.057 4.340 0.070 0.000 0.266 32 L C 0.042 176.967 176.870 0.091 0.000 0.978 32 L CA -1.424 53.446 54.840 0.050 0.000 0.822 32 L CB 1.863 43.934 42.059 0.020 0.000 1.310 32 L HN 0.122 nan 8.230 nan 0.000 0.409 33 F N 6.289 126.231 119.950 -0.012 0.000 2.571 33 F HA 0.267 4.777 4.527 -0.029 0.000 0.384 33 F C -1.781 174.012 175.800 -0.012 0.000 1.058 33 F CA -1.334 56.662 58.000 -0.008 0.000 1.200 33 F CB 0.437 39.434 39.000 -0.005 0.000 1.077 33 F HN 0.172 nan 8.300 nan 0.000 0.558 34 P HA 0.211 nan 4.420 nan 0.000 0.282 34 P C -2.797 174.209 177.300 -0.489 0.000 1.262 34 P CA -1.481 61.385 63.100 -0.389 0.000 0.773 34 P CB 0.610 32.120 31.700 -0.317 0.000 0.879 35 P HA 0.120 nan 4.420 nan 0.000 0.278 35 P C 0.701 177.948 177.300 -0.089 0.000 1.238 35 P CA 0.253 63.308 63.100 -0.075 0.000 0.794 35 P CB 0.491 32.198 31.700 0.012 0.000 0.955 36 G N 1.155 109.928 108.800 -0.045 0.000 2.283 36 G HA2 -0.285 3.717 3.960 0.070 0.000 0.280 36 G HA3 -0.285 3.717 3.960 0.070 0.000 0.280 36 G C 0.306 175.168 174.900 -0.063 0.000 1.029 36 G CA 0.228 45.307 45.100 -0.035 0.000 0.840 36 G HN 0.750 nan 8.290 nan 0.000 0.505 37 Q N 0.418 120.148 119.800 -0.116 0.000 2.263 37 Q HA 0.494 4.876 4.340 0.070 0.000 0.289 37 Q C 0.946 176.909 176.000 -0.062 0.000 1.061 37 Q CA 1.124 56.854 55.803 -0.121 0.000 0.927 37 Q CB 0.370 28.988 28.738 -0.199 0.000 1.154 37 Q HN 0.714 nan 8.270 nan 0.000 0.378 38 G N 2.408 111.179 108.800 -0.048 0.000 2.491 38 G HA2 0.659 4.661 3.960 0.070 0.000 0.327 38 G HA3 0.659 4.661 3.960 0.070 0.000 0.327 38 G C -0.988 173.900 174.900 -0.021 0.000 1.189 38 G CA -0.438 44.649 45.100 -0.022 0.000 0.956 38 G HN 0.930 nan 8.290 nan 0.000 0.491 39 A N 0.306 123.126 122.820 0.001 0.000 2.565 39 A HA 0.444 4.805 4.320 0.070 0.000 0.237 39 A C 0.966 178.532 177.584 -0.031 0.000 1.053 39 A CA 0.303 52.344 52.037 0.006 0.000 0.755 39 A CB -0.292 18.736 19.000 0.046 0.000 0.980 39 A HN 0.675 nan 8.150 nan 0.000 0.506 40 T N 3.636 118.155 114.554 -0.059 0.000 2.870 40 T HA 0.307 4.699 4.350 0.070 0.000 0.300 40 T C 0.285 174.816 174.700 -0.282 0.000 0.989 40 T CA 0.220 62.242 62.100 -0.131 0.000 1.139 40 T CB 0.093 68.893 68.868 -0.115 0.000 0.920 40 T HN 0.354 nan 8.240 nan 0.000 0.537 41 I N 3.859 124.226 120.570 -0.339 0.000 2.307 41 I HA 0.372 4.584 4.170 0.070 0.000 0.289 41 I C 1.357 177.040 176.117 -0.723 0.000 1.021 41 I CA 0.345 61.261 61.300 -0.640 0.000 1.224 41 I CB -0.034 37.839 38.000 -0.211 0.000 1.376 41 I HN 0.965 nan 8.210 nan 0.000 0.470 42 G N 6.197 114.194 108.800 -1.337 0.000 2.557 42 G HA2 -0.219 3.782 3.960 0.070 0.000 0.292 42 G HA3 -0.219 3.782 3.960 0.070 0.000 0.292 42 G C -0.205 174.526 174.900 -0.282 0.000 1.162 42 G CA 0.312 45.102 45.100 -0.517 0.000 0.964 42 G HN 0.714 nan 8.290 nan 0.000 0.541 43 V N 1.670 121.481 119.914 -0.172 0.000 2.760 43 V HA 0.693 4.855 4.120 0.070 0.000 0.309 43 V C -1.554 174.506 176.094 -0.057 0.000 1.077 43 V CA -0.399 61.806 62.300 -0.158 0.000 0.910 43 V CB 1.991 33.571 31.823 -0.406 0.000 1.008 43 V HN 0.815 nan 8.190 nan 0.000 0.424 44 D N 4.112 124.500 120.400 -0.020 0.000 2.228 44 D HA 0.502 5.184 4.640 0.070 0.000 0.247 44 D C -1.379 174.953 176.300 0.055 0.000 0.995 44 D CA 0.128 54.135 54.000 0.010 0.000 0.903 44 D CB 2.261 43.041 40.800 -0.034 0.000 1.205 44 D HN 0.485 nan 8.370 nan 0.000 0.459 45 F N 1.365 121.203 119.950 -0.186 0.000 2.556 45 F HA 0.560 5.129 4.527 0.071 0.000 0.314 45 F C -1.476 174.145 175.800 -0.297 0.000 1.106 45 F CA -0.588 57.182 58.000 -0.384 0.000 0.911 45 F CB 1.197 39.928 39.000 -0.447 0.000 1.190 45 F HN 0.153 nan 8.300 nan 0.000 0.448 46 M N 5.970 124.965 119.600 -1.009 0.000 2.575 46 M HA 0.601 5.122 4.480 0.070 0.000 0.284 46 M C -1.624 174.083 176.300 -0.988 0.000 1.253 46 M CA -0.351 54.477 55.300 -0.788 0.000 0.861 46 M CB 2.324 34.673 32.600 -0.418 0.000 1.733 46 M HN 0.449 nan 8.290 nan 0.000 0.462 47 I N 0.863 121.048 120.570 -0.643 0.000 2.828 47 I HA 0.692 4.904 4.170 0.070 0.000 0.302 47 I C -0.991 174.924 176.117 -0.337 0.000 1.101 47 I CA -0.371 60.638 61.300 -0.485 0.000 1.031 47 I CB 2.094 39.854 38.000 -0.400 0.000 1.231 47 I HN 0.559 nan 8.210 nan 0.000 0.427 48 K N 2.372 122.617 120.400 -0.258 0.000 2.583 48 K HA 0.453 4.815 4.320 0.070 0.000 0.260 48 K C -1.749 174.765 176.600 -0.143 0.000 0.931 48 K CA -0.513 55.620 56.287 -0.256 0.000 0.849 48 K CB 1.836 34.056 32.500 -0.466 0.000 1.347 48 K HN 0.623 nan 8.250 nan 0.000 0.425 49 T N 2.124 116.610 114.554 -0.114 0.000 2.795 49 T HA 0.434 4.826 4.350 0.070 0.000 0.282 49 T C -0.837 173.853 174.700 -0.017 0.000 0.980 49 T CA -0.539 61.541 62.100 -0.034 0.000 1.012 49 T CB 1.497 70.364 68.868 -0.002 0.000 0.936 49 T HN 0.218 nan 8.240 nan 0.000 0.457 50 V N 2.737 122.681 119.914 0.049 0.000 2.735 50 V HA 0.348 4.510 4.120 0.070 0.000 0.310 50 V C -0.271 175.880 176.094 0.095 0.000 1.061 50 V CA -0.877 61.469 62.300 0.077 0.000 0.913 50 V CB 2.220 34.142 31.823 0.165 0.000 1.005 50 V HN 0.850 nan 8.190 nan 0.000 0.428 51 E N 3.787 124.034 120.200 0.078 0.000 2.105 51 E HA 0.330 4.722 4.350 0.070 0.000 0.285 51 E C -1.291 175.357 176.600 0.080 0.000 1.055 51 E CA -0.479 55.970 56.400 0.082 0.000 0.843 51 E CB 1.083 30.819 29.700 0.060 0.000 1.067 51 E HN 0.352 nan 8.360 nan 0.000 0.398 52 I N 4.874 125.495 120.570 0.086 0.000 2.388 52 I HA 0.098 4.310 4.170 0.070 0.000 0.281 52 I C -0.258 175.891 176.117 0.053 0.000 1.046 52 I CA -0.573 60.761 61.300 0.058 0.000 1.187 52 I CB 0.356 38.376 38.000 0.034 0.000 1.351 52 I HN 0.435 nan 8.210 nan 0.000 0.472 53 N N 5.191 123.918 118.700 0.045 0.000 2.738 53 N HA -0.202 4.579 4.740 0.070 0.000 0.249 53 N C 1.147 176.692 175.510 0.057 0.000 1.047 53 N CA 1.095 54.170 53.050 0.041 0.000 0.707 53 N CB -1.015 37.490 38.487 0.029 0.000 0.937 53 N HN 1.078 nan 8.380 nan 0.000 0.545 54 G N -1.183 107.654 108.800 0.062 0.000 2.234 54 G HA2 -0.329 3.672 3.960 0.070 0.000 0.260 54 G HA3 -0.329 3.672 3.960 0.070 0.000 0.260 54 G C -0.182 174.778 174.900 0.100 0.000 0.987 54 G CA 0.594 45.736 45.100 0.070 0.000 0.625 54 G HN 0.464 nan 8.290 nan 0.000 0.532 55 E N 1.303 121.583 120.200 0.134 0.000 2.259 55 E HA 0.328 4.720 4.350 0.070 0.000 0.281 55 E C 0.154 176.877 176.600 0.206 0.000 1.027 55 E CA -0.278 56.252 56.400 0.216 0.000 0.838 55 E CB 0.905 30.796 29.700 0.319 0.000 1.066 55 E HN 0.286 nan 8.360 nan 0.000 0.401 56 K N 2.246 122.774 120.400 0.213 0.000 2.284 56 K HA 0.288 4.650 4.320 0.070 0.000 0.287 56 K C -0.422 176.337 176.600 0.265 0.000 1.081 56 K CA -0.472 55.932 56.287 0.194 0.000 0.910 56 K CB 0.982 33.577 32.500 0.157 0.000 1.088 56 K HN 0.193 nan 8.250 nan 0.000 0.478 57 V N 3.794 123.837 119.914 0.215 0.000 2.384 57 V HA 0.223 4.385 4.120 0.070 0.000 0.287 57 V C 0.155 176.293 176.094 0.074 0.000 1.020 57 V CA -0.875 61.542 62.300 0.195 0.000 0.850 57 V CB 1.574 33.553 31.823 0.261 0.000 0.987 57 V HN 0.578 nan 8.190 nan 0.000 0.436 58 K N 5.349 125.687 120.400 -0.102 0.000 2.211 58 K HA 0.599 4.960 4.320 0.070 0.000 0.275 58 K C -1.082 175.453 176.600 -0.108 0.000 1.024 58 K CA -0.545 55.625 56.287 -0.196 0.000 0.887 58 K CB 0.800 32.961 32.500 -0.566 0.000 1.084 58 K HN 0.606 nan 8.250 nan 0.000 0.463 59 L N 4.625 125.846 121.223 -0.004 0.000 2.275 59 L HA 0.295 4.676 4.340 0.070 0.000 0.288 59 L C -0.014 176.826 176.870 -0.050 0.000 1.046 59 L CA -0.575 54.309 54.840 0.074 0.000 0.805 59 L CB 1.486 43.656 42.059 0.185 0.000 1.193 59 L HN 0.530 nan 8.230 nan 0.000 0.426 60 Q N 4.628 124.438 119.800 0.017 0.000 2.368 60 Q HA 0.544 4.926 4.340 0.070 0.000 0.256 60 Q C -0.978 174.945 176.000 -0.129 0.000 0.980 60 Q CA -0.230 55.502 55.803 -0.117 0.000 0.887 60 Q CB 1.987 30.837 28.738 0.188 0.000 1.221 60 Q HN 0.539 nan 8.270 nan 0.000 0.458 61 I N 2.003 122.298 120.570 -0.459 0.000 2.406 61 I HA 0.367 4.579 4.170 0.070 0.000 0.290 61 I C -0.586 175.420 176.117 -0.185 0.000 0.999 61 I CA -0.643 60.587 61.300 -0.117 0.000 1.124 61 I CB 1.396 39.367 38.000 -0.047 0.000 1.289 61 I HN 0.399 nan 8.210 nan 0.000 0.441 62 W N 4.399 125.807 121.300 0.180 0.000 2.478 62 W HA 0.273 4.973 4.660 0.067 0.000 0.318 62 W C -0.488 176.058 176.519 0.046 0.000 1.062 62 W CA -0.374 57.057 57.345 0.142 0.000 1.210 62 W CB 1.888 31.418 29.460 0.117 0.000 1.325 62 W HN 0.392 nan 8.180 nan 0.000 0.496 63 D N 2.551 123.046 120.400 0.159 0.000 2.461 63 D HA 0.170 4.852 4.640 0.070 0.000 0.240 63 D C 0.006 176.327 176.300 0.035 0.000 1.094 63 D CA -0.059 53.987 54.000 0.075 0.000 0.868 63 D CB 1.028 41.840 40.800 0.020 0.000 1.062 63 D HN 0.178 nan 8.370 nan 0.000 0.530 64 T N 0.684 115.265 114.554 0.044 0.000 2.913 64 T HA 0.671 5.063 4.350 0.070 0.000 0.287 64 T C 0.574 175.284 174.700 0.017 0.000 1.008 64 T CA -0.906 61.210 62.100 0.025 0.000 1.067 64 T CB 1.444 70.380 68.868 0.112 0.000 0.996 64 T HN 0.416 nan 8.240 nan 0.000 0.513 65 A N 1.839 124.646 122.820 -0.020 0.000 2.520 65 A HA 0.512 4.874 4.320 0.070 0.000 0.245 65 A C 1.591 179.268 177.584 0.155 0.000 1.072 65 A CA -0.067 51.965 52.037 -0.008 0.000 0.761 65 A CB -0.459 18.436 19.000 -0.175 0.000 1.004 65 A HN 1.179 nan 8.150 nan 0.000 0.499 66 G N 1.253 110.148 108.800 0.158 0.000 2.402 66 G HA2 -0.067 3.935 3.960 0.070 0.000 0.216 66 G HA3 -0.067 3.935 3.960 0.070 0.000 0.216 66 G C 0.738 175.809 174.900 0.285 0.000 1.162 66 G CA 0.402 45.649 45.100 0.245 0.000 0.777 66 G HN 0.836 nan 8.290 nan 0.000 0.539 67 Q N 0.714 120.677 119.800 0.271 0.000 2.308 67 Q HA 0.002 4.384 4.340 0.070 0.000 0.313 67 Q C 1.524 177.667 176.000 0.239 0.000 1.075 67 Q CA -0.016 55.947 55.803 0.268 0.000 0.995 67 Q CB 0.760 29.701 28.738 0.337 0.000 1.107 67 Q HN 0.517 nan 8.270 nan 0.000 0.380 68 E N 4.562 124.843 120.200 0.135 0.000 2.169 68 E HA -0.347 4.045 4.350 0.070 0.000 0.202 68 E C 1.537 178.146 176.600 0.015 0.000 1.016 68 E CA 1.964 58.400 56.400 0.060 0.000 0.817 68 E CB 0.036 29.744 29.700 0.013 0.000 0.736 68 E HN 0.733 nan 8.360 nan 0.000 0.462 69 R N -0.592 119.881 120.500 -0.044 0.000 2.237 69 R HA -0.091 4.291 4.340 0.070 0.000 0.219 69 R C 1.486 177.589 176.300 -0.328 0.000 1.080 69 R CA 1.274 57.245 56.100 -0.216 0.000 0.995 69 R CB -0.560 29.545 30.300 -0.326 0.000 0.875 69 R HN 0.151 nan 8.270 nan 0.000 0.462 70 F N 0.291 120.263 119.950 0.036 0.000 2.693 70 F HA 0.316 4.885 4.527 0.070 0.000 0.303 70 F C 2.216 178.037 175.800 0.036 0.000 1.097 70 F CA -0.432 57.594 58.000 0.042 0.000 1.330 70 F CB 0.240 39.277 39.000 0.062 0.000 1.067 70 F HN -0.068 nan 8.300 nan 0.000 0.565 71 R N 1.018 121.595 120.500 0.129 0.000 2.092 71 R HA -0.137 4.245 4.340 0.070 0.000 0.231 71 R C 2.400 178.679 176.300 -0.035 0.000 1.119 71 R CA 1.794 57.938 56.100 0.073 0.000 0.970 71 R CB -0.475 29.825 30.300 0.000 0.000 0.864 71 R HN 0.251 nan 8.270 nan 0.000 0.440 72 S N -0.427 115.234 115.700 -0.064 0.000 2.399 72 S HA -0.135 4.377 4.470 0.070 0.000 0.231 72 S C 1.794 176.327 174.600 -0.112 0.000 1.022 72 S CA 1.344 59.461 58.200 -0.138 0.000 0.983 72 S CB -0.372 62.772 63.200 -0.093 0.000 0.803 72 S HN 0.282 nan 8.310 nan 0.000 0.480 73 I N 2.802 123.387 120.570 0.025 0.000 2.480 73 I HA -0.051 4.161 4.170 0.070 0.000 0.251 73 I C 2.955 179.187 176.117 0.192 0.000 1.124 73 I CA 1.407 62.774 61.300 0.112 0.000 1.444 73 I CB -1.044 37.088 38.000 0.219 0.000 1.098 73 I HN 0.519 nan 8.210 nan 0.000 0.428 74 T N -1.583 113.077 114.554 0.177 0.000 2.867 74 T HA -0.199 4.193 4.350 0.070 0.000 0.268 74 T C 1.803 176.588 174.700 0.141 0.000 1.057 74 T CA 1.112 63.361 62.100 0.248 0.000 1.136 74 T CB -0.513 68.520 68.868 0.274 0.000 0.874 74 T HN 0.379 nan 8.240 nan 0.000 0.466 75 Q N 1.301 120.932 119.800 -0.281 0.000 2.364 75 Q HA -0.036 4.346 4.340 0.070 0.000 0.209 75 Q C 2.510 178.118 176.000 -0.653 0.000 0.977 75 Q CA 1.389 56.600 55.803 -0.986 0.000 0.885 75 Q CB -0.202 27.784 28.738 -1.254 0.000 0.941 75 Q HN 0.825 nan 8.270 nan 0.000 0.464 76 S N -1.111 114.420 115.700 -0.282 0.000 2.527 76 S HA -0.059 4.452 4.470 0.070 0.000 0.222 76 S C 1.182 175.613 174.600 -0.282 0.000 0.985 76 S CA 0.215 58.261 58.200 -0.256 0.000 0.921 76 S CB -0.065 62.980 63.200 -0.257 0.000 0.772 76 S HN 0.372 nan 8.310 nan 0.000 0.529 77 Y N -0.115 120.148 120.300 -0.062 0.000 2.500 77 Y HA 0.313 4.907 4.550 0.074 0.000 0.270 77 Y C 1.584 177.541 175.900 0.095 0.000 1.134 77 Y CA -0.237 57.828 58.100 -0.059 0.000 1.293 77 Y CB -0.281 38.122 38.460 -0.095 0.000 1.063 77 Y HN 0.217 nan 8.280 nan 0.000 0.534 78 Y N 0.433 120.768 120.300 0.060 0.000 2.263 78 Y HA -0.155 4.436 4.550 0.070 0.000 0.292 78 Y C 2.102 178.032 175.900 0.050 0.000 1.130 78 Y CA 0.761 58.912 58.100 0.084 0.000 1.179 78 Y CB -0.623 37.925 38.460 0.148 0.000 0.998 78 Y HN 0.054 nan 8.280 nan 0.000 0.532 79 R N 0.044 120.663 120.500 0.197 0.000 2.092 79 R HA -0.096 4.286 4.340 0.070 0.000 0.231 79 R C 2.250 178.583 176.300 0.055 0.000 1.119 79 R CA 1.381 57.548 56.100 0.112 0.000 0.970 79 R CB -1.133 29.206 30.300 0.065 0.000 0.864 79 R HN 0.313 nan 8.270 nan 0.000 0.440 80 S N 0.048 115.747 115.700 -0.001 0.000 2.562 80 S HA 0.290 4.801 4.470 0.070 0.000 0.221 80 S C 0.932 175.534 174.600 0.004 0.000 0.975 80 S CA -0.165 58.017 58.200 -0.032 0.000 0.918 80 S CB 0.003 63.122 63.200 -0.135 0.000 0.772 80 S HN 0.321 nan 8.310 nan 0.000 0.531 81 A N 1.966 124.808 122.820 0.035 0.000 2.425 81 A HA 0.437 4.799 4.320 0.070 0.000 0.249 81 A C 1.061 178.711 177.584 0.109 0.000 1.084 81 A CA -0.543 51.548 52.037 0.091 0.000 0.781 81 A CB 0.184 19.236 19.000 0.087 0.000 1.019 81 A HN 0.426 nan 8.150 nan 0.000 0.490 82 N N 0.683 119.474 118.700 0.152 0.000 2.251 82 N HA 0.078 4.860 4.740 0.070 0.000 0.181 82 N C 0.508 176.049 175.510 0.051 0.000 1.019 82 N CA 1.492 54.619 53.050 0.127 0.000 0.862 82 N CB -0.046 38.567 38.487 0.211 0.000 0.992 82 N HN 0.798 nan 8.380 nan 0.000 0.429 83 A N 0.608 123.459 122.820 0.053 0.000 2.498 83 A HA 0.662 5.024 4.320 0.070 0.000 0.298 83 A C -1.308 176.278 177.584 0.003 0.000 1.075 83 A CA -0.543 51.495 52.037 0.001 0.000 0.714 83 A CB 1.559 20.533 19.000 -0.044 0.000 1.299 83 A HN -0.013 nan 8.150 nan 0.000 0.407 84 L N 1.826 123.024 121.223 -0.041 0.000 2.341 84 L HA 0.498 4.880 4.340 0.070 0.000 0.278 84 L C -0.750 176.068 176.870 -0.087 0.000 1.005 84 L CA -0.096 54.696 54.840 -0.080 0.000 0.818 84 L CB 1.240 43.213 42.059 -0.143 0.000 1.259 84 L HN 0.653 nan 8.230 nan 0.000 0.418 85 I N 4.611 125.119 120.570 -0.102 0.000 2.307 85 I HA 0.197 4.409 4.170 0.070 0.000 0.287 85 I C -0.223 175.813 176.117 -0.136 0.000 1.054 85 I CA -0.548 60.674 61.300 -0.130 0.000 1.218 85 I CB 1.548 39.431 38.000 -0.195 0.000 1.398 85 I HN 0.305 nan 8.210 nan 0.000 0.475 86 L N 7.374 128.531 121.223 -0.110 0.000 2.276 86 L HA 0.520 4.902 4.340 0.070 0.000 0.286 86 L C -0.209 176.610 176.870 -0.085 0.000 1.061 86 L CA 0.609 55.361 54.840 -0.148 0.000 0.807 86 L CB 1.227 43.235 42.059 -0.085 0.000 1.177 86 L HN 0.448 nan 8.230 nan 0.000 0.429 87 T N 5.687 120.152 114.554 -0.149 0.000 2.848 87 T HA 0.540 4.931 4.350 0.070 0.000 0.285 87 T C -0.966 173.765 174.700 0.052 0.000 0.995 87 T CA -0.205 61.867 62.100 -0.047 0.000 0.970 87 T CB 1.069 69.880 68.868 -0.095 0.000 0.976 87 T HN 0.551 nan 8.240 nan 0.000 0.441 88 Y N 0.155 120.453 120.300 -0.004 0.000 2.662 88 Y HA 0.820 5.433 4.550 0.105 0.000 0.335 88 Y C -1.055 174.882 175.900 0.061 0.000 1.066 88 Y CA -1.366 56.760 58.100 0.043 0.000 1.116 88 Y CB 1.385 39.915 38.460 0.116 0.000 1.308 88 Y HN 0.411 nan 8.280 nan 0.000 0.502 89 D N 1.891 122.261 120.400 -0.051 0.000 2.381 89 D HA 0.167 4.849 4.640 0.070 0.000 0.235 89 D C 0.933 177.154 176.300 -0.132 0.000 1.068 89 D CA -0.660 53.264 54.000 -0.127 0.000 0.832 89 D CB 1.275 42.089 40.800 0.023 0.000 1.101 89 D HN 0.811 nan 8.370 nan 0.000 0.515 90 I N 1.602 122.006 120.570 -0.276 0.000 2.530 90 I HA -0.164 4.048 4.170 0.070 0.000 0.257 90 I C 1.319 177.448 176.117 0.021 0.000 1.179 90 I CA 1.556 62.799 61.300 -0.095 0.000 1.440 90 I CB -0.489 37.442 38.000 -0.115 0.000 1.087 90 I HN 0.345 nan 8.210 nan 0.000 0.440 91 T N -2.521 112.037 114.554 0.007 0.000 3.107 91 T HA 0.146 4.537 4.350 0.070 0.000 0.249 91 T C 0.539 175.268 174.700 0.047 0.000 1.096 91 T CA -0.103 62.008 62.100 0.019 0.000 1.012 91 T CB -0.850 68.021 68.868 0.006 0.000 0.977 91 T HN 0.470 nan 8.240 nan 0.000 0.527 92 C N 1.582 120.935 119.300 0.089 0.000 2.386 92 C HA 0.504 5.006 4.460 0.070 0.000 0.318 92 C C 1.492 176.574 174.990 0.153 0.000 1.128 92 C CA -0.771 58.312 59.018 0.109 0.000 1.438 92 C CB 0.301 28.108 27.740 0.112 0.000 1.987 92 C HN 0.686 nan 8.230 nan 0.000 0.426 93 E N 1.819 122.083 120.200 0.106 0.000 2.077 93 E HA -0.237 4.155 4.350 0.070 0.000 0.193 93 E C 1.786 178.472 176.600 0.143 0.000 0.989 93 E CA 1.863 58.329 56.400 0.109 0.000 0.800 93 E CB 0.180 29.914 29.700 0.057 0.000 0.746 93 E HN 0.876 nan 8.360 nan 0.000 0.452 94 E N 0.500 120.767 120.200 0.113 0.000 2.097 94 E HA -0.216 4.176 4.350 0.070 0.000 0.196 94 E C 1.956 178.638 176.600 0.136 0.000 1.000 94 E CA 1.891 58.352 56.400 0.102 0.000 0.804 94 E CB -0.330 29.421 29.700 0.085 0.000 0.740 94 E HN 0.289 nan 8.360 nan 0.000 0.454 95 S N -0.833 114.980 115.700 0.189 0.000 2.399 95 S HA -0.170 4.342 4.470 0.070 0.000 0.231 95 S C 2.048 176.773 174.600 0.210 0.000 1.022 95 S CA 0.989 59.332 58.200 0.238 0.000 0.983 95 S CB -0.741 62.618 63.200 0.266 0.000 0.803 95 S HN 0.374 nan 8.310 nan 0.000 0.480 96 F N 2.446 122.382 119.950 -0.022 0.000 2.113 96 F HA 0.189 4.755 4.527 0.064 0.000 0.297 96 F C 2.671 178.268 175.800 -0.339 0.000 1.103 96 F CA 1.185 58.946 58.000 -0.400 0.000 1.248 96 F CB -0.293 38.410 39.000 -0.495 0.000 0.999 96 F HN 0.055 nan 8.300 nan 0.000 0.475 97 R N -0.925 119.525 120.500 -0.082 0.000 2.120 97 R HA -0.180 4.202 4.340 0.070 0.000 0.234 97 R C 2.246 178.451 176.300 -0.159 0.000 1.123 97 R CA 1.393 57.408 56.100 -0.143 0.000 0.975 97 R CB -0.959 29.335 30.300 -0.009 0.000 0.866 97 R HN 0.353 nan 8.270 nan 0.000 0.446 98 C N 0.639 119.908 119.300 -0.053 0.000 2.419 98 C HA -0.058 4.444 4.460 0.070 0.000 0.283 98 C C 2.403 177.444 174.990 0.084 0.000 1.373 98 C CA 0.459 59.500 59.018 0.038 0.000 1.781 98 C CB -0.976 26.898 27.740 0.223 0.000 1.886 98 C HN 0.458 nan 8.230 nan 0.000 0.520 99 L N 0.937 122.100 121.223 -0.099 0.000 2.042 99 L HA -0.145 4.236 4.340 0.070 0.000 0.210 99 L C -0.231 176.694 176.870 0.091 0.000 1.076 99 L CA 1.811 56.636 54.840 -0.025 0.000 0.749 99 L CB -1.982 39.812 42.059 -0.441 0.000 0.893 99 L HN 0.182 nan 8.230 nan 0.000 0.432 100 P HA -0.230 nan 4.420 nan 0.000 0.216 100 P C 1.385 178.726 177.300 0.068 0.000 1.153 100 P CA 1.358 64.501 63.100 0.072 0.000 0.858 100 P CB 0.091 31.797 31.700 0.009 0.000 0.789 101 E N -1.328 118.876 120.200 0.008 0.000 2.110 101 E HA -0.190 4.202 4.350 0.070 0.000 0.193 101 E C 1.734 178.312 176.600 -0.037 0.000 0.988 101 E CA 1.458 57.821 56.400 -0.061 0.000 0.804 101 E CB -1.006 28.590 29.700 -0.174 0.000 0.745 101 E HN 0.288 nan 8.360 nan 0.000 0.458 102 W N 0.155 121.492 121.300 0.062 0.000 2.381 102 W HA 0.006 4.714 4.660 0.079 0.000 0.301 102 W C 2.104 178.693 176.519 0.117 0.000 1.205 102 W CA 0.685 58.094 57.345 0.106 0.000 1.285 102 W CB -0.314 29.195 29.460 0.081 0.000 1.133 102 W HN 0.070 nan 8.180 nan 0.000 0.521 103 L N -0.189 121.222 121.223 0.313 0.000 2.083 103 L HA -0.171 4.211 4.340 0.070 0.000 0.209 103 L C 2.531 179.499 176.870 0.163 0.000 1.083 103 L CA 0.977 55.944 54.840 0.212 0.000 0.752 103 L CB -0.746 41.410 42.059 0.163 0.000 0.899 103 L HN -0.148 nan 8.230 nan 0.000 0.433 104 R N 0.586 121.164 120.500 0.129 0.000 2.080 104 R HA -0.166 4.216 4.340 0.070 0.000 0.236 104 R C 2.162 178.530 176.300 0.115 0.000 1.137 104 R CA 1.540 57.690 56.100 0.083 0.000 0.943 104 R CB -0.409 29.916 30.300 0.041 0.000 0.846 104 R HN 0.367 nan 8.270 nan 0.000 0.431 105 E N -0.381 119.933 120.200 0.190 0.000 2.049 105 E HA -0.232 4.160 4.350 0.070 0.000 0.198 105 E C 2.039 178.912 176.600 0.455 0.000 1.007 105 E CA 1.749 58.357 56.400 0.346 0.000 0.809 105 E CB -0.267 29.685 29.700 0.421 0.000 0.749 105 E HN 0.319 nan 8.360 nan 0.000 0.450 106 I N 1.084 121.913 120.570 0.433 0.000 2.226 106 I HA -0.272 3.940 4.170 0.070 0.000 0.245 106 I C 2.334 178.593 176.117 0.236 0.000 1.100 106 I CA 1.180 62.705 61.300 0.375 0.000 1.374 106 I CB -0.232 37.889 38.000 0.201 0.000 1.057 106 I HN 0.119 nan 8.210 nan 0.000 0.413 107 E N 0.082 120.369 120.200 0.145 0.000 2.086 107 E HA -0.333 4.059 4.350 0.070 0.000 0.200 107 E C 2.131 178.739 176.600 0.013 0.000 1.012 107 E CA 1.551 57.991 56.400 0.067 0.000 0.812 107 E CB -0.070 29.652 29.700 0.037 0.000 0.743 107 E HN 0.322 nan 8.360 nan 0.000 0.453 108 Q N -0.805 118.959 119.800 -0.059 0.000 2.212 108 Q HA -0.050 4.332 4.340 0.070 0.000 0.199 108 Q C 1.028 176.862 176.000 -0.277 0.000 0.950 108 Q CA 1.392 57.033 55.803 -0.271 0.000 0.863 108 Q CB 0.130 28.555 28.738 -0.522 0.000 0.944 108 Q HN 0.432 nan 8.270 nan 0.000 0.465 109 Y N -1.271 119.091 120.300 0.103 0.000 2.535 109 Y HA 0.501 5.092 4.550 0.070 0.000 0.266 109 Y C 0.730 176.743 175.900 0.187 0.000 1.088 109 Y CA -0.151 57.998 58.100 0.081 0.000 1.285 109 Y CB 0.409 38.820 38.460 -0.082 0.000 1.166 109 Y HN 0.019 nan 8.280 nan 0.000 0.525 110 A N 0.653 123.715 122.820 0.404 0.000 2.271 110 A HA 0.452 4.814 4.320 0.070 0.000 0.288 110 A C 0.456 178.132 177.584 0.154 0.000 1.094 110 A CA -0.243 51.965 52.037 0.285 0.000 0.828 110 A CB 0.074 19.201 19.000 0.211 0.000 1.091 110 A HN 0.244 nan 8.150 nan 0.000 0.493 111 S N 0.513 116.282 115.700 0.114 0.000 2.579 111 S HA 0.069 4.581 4.470 0.070 0.000 0.275 111 S C 0.808 175.443 174.600 0.058 0.000 1.345 111 S CA 0.098 58.343 58.200 0.074 0.000 1.031 111 S CB 0.393 63.632 63.200 0.065 0.000 0.892 111 S HN 0.915 nan 8.310 nan 0.000 0.529 112 N N 1.517 120.242 118.700 0.042 0.000 2.521 112 N HA -0.057 4.724 4.740 0.070 0.000 0.188 112 N C 0.565 176.091 175.510 0.028 0.000 1.146 112 N CA 0.415 53.484 53.050 0.032 0.000 0.893 112 N CB -0.319 38.181 38.487 0.021 0.000 0.975 112 N HN 0.775 nan 8.380 nan 0.000 0.451 113 K N -0.212 120.208 120.400 0.034 0.000 2.358 113 K HA 0.175 4.537 4.320 0.070 0.000 0.197 113 K C 0.109 176.725 176.600 0.027 0.000 1.025 113 K CA -0.337 55.968 56.287 0.030 0.000 1.104 113 K CB 0.787 33.309 32.500 0.038 0.000 0.855 113 K HN 0.009 nan 8.250 nan 0.000 0.531 114 V N 2.547 122.480 119.914 0.032 0.000 2.694 114 V HA 0.008 4.170 4.120 0.070 0.000 0.306 114 V C -0.010 176.086 176.094 0.003 0.000 1.054 114 V CA 0.102 62.416 62.300 0.025 0.000 1.161 114 V CB 0.128 31.971 31.823 0.034 0.000 0.916 114 V HN 0.102 nan 8.190 nan 0.000 0.490 115 I N 5.776 126.338 120.570 -0.014 0.000 2.353 115 I HA 0.353 4.565 4.170 0.070 0.000 0.293 115 I C 0.186 176.287 176.117 -0.027 0.000 0.992 115 I CA 0.131 61.413 61.300 -0.030 0.000 1.268 115 I CB 1.718 39.680 38.000 -0.064 0.000 1.387 115 I HN 0.552 nan 8.210 nan 0.000 0.478 116 T N 6.025 120.570 114.554 -0.016 0.000 2.786 116 T HA 0.502 4.894 4.350 0.070 0.000 0.283 116 T C -0.336 174.372 174.700 0.012 0.000 0.992 116 T CA -0.579 61.513 62.100 -0.012 0.000 0.954 116 T CB 1.424 70.290 68.868 -0.004 0.000 0.934 116 T HN 0.398 nan 8.240 nan 0.000 0.440 117 V N 2.134 122.054 119.914 0.010 0.000 2.732 117 V HA 0.863 5.025 4.120 0.070 0.000 0.310 117 V C -0.668 175.453 176.094 0.045 0.000 1.053 117 V CA -1.149 61.188 62.300 0.061 0.000 0.957 117 V CB 1.601 33.487 31.823 0.105 0.000 1.018 117 V HN 0.685 nan 8.190 nan 0.000 0.452 118 L N 3.889 125.170 121.223 0.097 0.000 2.307 118 L HA 0.781 5.163 4.340 0.070 0.000 0.284 118 L C -0.526 176.451 176.870 0.179 0.000 1.023 118 L CA -0.071 54.886 54.840 0.194 0.000 0.810 118 L CB 1.716 43.977 42.059 0.338 0.000 1.231 118 L HN 0.678 nan 8.230 nan 0.000 0.423 119 V N 4.312 124.307 119.914 0.134 0.000 2.444 119 V HA 0.606 4.767 4.120 0.070 0.000 0.294 119 V C 0.420 176.538 176.094 0.039 0.000 1.022 119 V CA -0.486 61.803 62.300 -0.018 0.000 0.850 119 V CB 1.600 33.343 31.823 -0.134 0.000 0.992 119 V HN 0.894 nan 8.190 nan 0.000 0.426 120 G N 3.249 112.014 108.800 -0.057 0.000 2.393 120 G HA2 0.364 4.366 3.960 0.070 0.000 0.311 120 G HA3 0.364 4.366 3.960 0.070 0.000 0.311 120 G C -0.338 174.349 174.900 -0.356 0.000 1.067 120 G CA -0.257 44.598 45.100 -0.408 0.000 1.000 120 G HN 0.625 nan 8.290 nan 0.000 0.422 121 N N 1.191 119.680 118.700 -0.353 0.000 2.495 121 N HA 0.340 5.122 4.740 0.070 0.000 0.280 121 N C 0.433 175.841 175.510 -0.169 0.000 1.168 121 N CA -0.513 52.416 53.050 -0.201 0.000 0.978 121 N CB 0.554 38.969 38.487 -0.120 0.000 1.191 121 N HN 0.529 nan 8.380 nan 0.000 0.497 122 K N 0.833 121.170 120.400 -0.106 0.000 3.263 122 K HA -0.127 4.235 4.320 0.070 0.000 0.277 122 K C 0.561 177.107 176.600 -0.089 0.000 1.207 122 K CA 0.693 56.931 56.287 -0.082 0.000 0.818 122 K CB -2.292 30.173 32.500 -0.058 0.000 1.313 122 K HN 0.580 nan 8.250 nan 0.000 0.512 123 I N -0.719 119.793 120.570 -0.097 0.000 2.756 123 I HA -0.213 3.999 4.170 0.070 0.000 0.262 123 I C 2.027 178.101 176.117 -0.070 0.000 1.225 123 I CA 1.373 62.623 61.300 -0.083 0.000 1.472 123 I CB -0.452 37.498 38.000 -0.084 0.000 1.094 123 I HN 0.225 nan 8.210 nan 0.000 0.454 124 D N 2.577 122.930 120.400 -0.078 0.000 2.311 124 D HA -0.192 4.489 4.640 0.070 0.000 0.212 124 D C 1.591 177.853 176.300 -0.063 0.000 0.972 124 D CA 1.127 55.082 54.000 -0.076 0.000 0.887 124 D CB -0.230 40.508 40.800 -0.103 0.000 0.915 124 D HN 0.499 nan 8.370 nan 0.000 0.497 125 L N 0.226 121.415 121.223 -0.058 0.000 2.872 125 L HA 0.367 4.748 4.340 0.070 0.000 0.245 125 L C 2.293 179.141 176.870 -0.037 0.000 1.211 125 L CA -0.217 54.597 54.840 -0.043 0.000 1.013 125 L CB 0.182 42.219 42.059 -0.038 0.000 1.326 125 L HN -0.087 nan 8.230 nan 0.000 0.525 126 A N 0.851 123.647 122.820 -0.040 0.000 1.969 126 A HA -0.282 4.080 4.320 0.070 0.000 0.223 126 A C 2.129 179.699 177.584 -0.024 0.000 1.218 126 A CA 2.195 54.213 52.037 -0.033 0.000 0.667 126 A CB -0.283 18.698 19.000 -0.032 0.000 0.826 126 A HN 0.574 nan 8.150 nan 0.000 0.472 127 E N -1.392 118.795 120.200 -0.023 0.000 2.371 127 E HA -0.032 4.360 4.350 0.070 0.000 0.194 127 E C 1.529 178.120 176.600 -0.015 0.000 1.012 127 E CA 0.349 56.738 56.400 -0.018 0.000 0.860 127 E CB 0.031 29.721 29.700 -0.017 0.000 0.811 127 E HN 0.603 nan 8.360 nan 0.000 0.502 128 R N 1.309 121.799 120.500 -0.016 0.000 2.427 128 R HA 0.100 4.482 4.340 0.070 0.000 0.262 128 R C 0.176 176.470 176.300 -0.010 0.000 0.943 128 R CA -0.266 55.828 56.100 -0.011 0.000 1.081 128 R CB 0.085 30.380 30.300 -0.009 0.000 1.166 128 R HN 0.051 nan 8.270 nan 0.000 0.534 129 R N 0.864 121.356 120.500 -0.014 0.000 2.623 129 R HA 0.001 4.383 4.340 0.070 0.000 0.271 129 R C -0.069 176.223 176.300 -0.012 0.000 1.043 129 R CA 0.360 56.452 56.100 -0.012 0.000 1.083 129 R CB 0.428 30.718 30.300 -0.017 0.000 0.974 129 R HN 0.119 nan 8.270 nan 0.000 0.436 130 E N 1.542 121.737 120.200 -0.008 0.000 2.511 130 E HA 0.098 4.489 4.350 0.070 0.000 0.209 130 E C -0.549 176.013 176.600 -0.063 0.000 0.986 130 E CA -0.087 56.303 56.400 -0.018 0.000 0.974 130 E CB 1.150 30.853 29.700 0.005 0.000 1.030 130 E HN 0.360 nan 8.360 nan 0.000 0.490 131 V N 2.387 122.248 119.914 -0.087 0.000 2.409 131 V HA 0.161 4.323 4.120 0.070 0.000 0.291 131 V C 0.245 176.245 176.094 -0.157 0.000 1.020 131 V CA -0.920 61.238 62.300 -0.238 0.000 0.848 131 V CB 1.509 33.047 31.823 -0.476 0.000 0.990 131 V HN 0.160 nan 8.190 nan 0.000 0.430 132 S N 3.762 119.371 115.700 -0.151 0.000 2.593 132 S HA 0.185 4.697 4.470 0.070 0.000 0.269 132 S C 0.872 175.439 174.600 -0.055 0.000 1.334 132 S CA -0.311 57.843 58.200 -0.077 0.000 1.015 132 S CB 0.952 64.116 63.200 -0.060 0.000 0.912 132 S HN 0.704 nan 8.310 nan 0.000 0.541 133 Q N 0.767 120.570 119.800 0.004 0.000 2.061 133 Q HA -0.205 4.176 4.340 0.070 0.000 0.204 133 Q C 2.412 178.436 176.000 0.040 0.000 0.984 133 Q CA 1.891 57.733 55.803 0.065 0.000 0.846 133 Q CB -0.329 28.450 28.738 0.067 0.000 0.902 133 Q HN 0.795 nan 8.270 nan 0.000 0.421 134 Q N 0.206 120.012 119.800 0.010 0.000 2.096 134 Q HA -0.159 4.223 4.340 0.070 0.000 0.204 134 Q C 2.212 178.204 176.000 -0.013 0.000 0.982 134 Q CA 0.917 56.723 55.803 0.005 0.000 0.850 134 Q CB -0.106 28.634 28.738 0.004 0.000 0.901 134 Q HN 0.244 nan 8.270 nan 0.000 0.422 135 R N -0.000 120.467 120.500 -0.055 0.000 2.096 135 R HA -0.188 4.194 4.340 0.070 0.000 0.240 135 R C 2.141 178.426 176.300 -0.024 0.000 1.139 135 R CA 1.465 57.525 56.100 -0.067 0.000 0.952 135 R CB -0.308 29.869 30.300 -0.205 0.000 0.854 135 R HN 0.256 nan 8.270 nan 0.000 0.436 136 A N 0.659 123.391 122.820 -0.146 0.000 1.930 136 A HA -0.159 4.203 4.320 0.070 0.000 0.217 136 A C 1.880 179.299 177.584 -0.274 0.000 1.175 136 A CA 1.354 53.281 52.037 -0.184 0.000 0.627 136 A CB -0.280 18.553 19.000 -0.279 0.000 0.815 136 A HN 0.400 nan 8.150 nan 0.000 0.443 137 E N -0.387 119.730 120.200 -0.138 0.000 2.152 137 E HA -0.148 4.244 4.350 0.070 0.000 0.192 137 E C 1.947 178.532 176.600 -0.024 0.000 0.983 137 E CA 1.106 57.470 56.400 -0.060 0.000 0.818 137 E CB -0.077 29.657 29.700 0.056 0.000 0.758 137 E HN 0.725 nan 8.360 nan 0.000 0.467 138 E N 0.050 120.260 120.200 0.018 0.000 2.072 138 E HA -0.157 4.234 4.350 0.070 0.000 0.190 138 E C 1.769 178.397 176.600 0.047 0.000 0.982 138 E CA 0.595 57.016 56.400 0.035 0.000 0.803 138 E CB -0.108 29.625 29.700 0.055 0.000 0.755 138 E HN 0.178 nan 8.360 nan 0.000 0.453 139 F N 1.971 121.907 119.950 -0.023 0.000 2.095 139 F HA -0.240 4.329 4.527 0.070 0.000 0.298 139 F C 2.449 178.195 175.800 -0.089 0.000 1.104 139 F CA 1.906 59.878 58.000 -0.047 0.000 1.232 139 F CB -0.381 38.608 39.000 -0.017 0.000 0.987 139 F HN -0.052 nan 8.300 nan 0.000 0.475 140 S N -0.670 114.880 115.700 -0.249 0.000 2.436 140 S HA -0.176 4.336 4.470 0.070 0.000 0.228 140 S C 1.980 176.452 174.600 -0.214 0.000 1.014 140 S CA 0.841 58.850 58.200 -0.318 0.000 0.950 140 S CB -0.748 62.360 63.200 -0.153 0.000 0.784 140 S HN 0.707 nan 8.310 nan 0.000 0.504 141 E N 2.142 122.264 120.200 -0.130 0.000 2.077 141 E HA -0.142 4.250 4.350 0.070 0.000 0.193 141 E C 2.118 178.648 176.600 -0.116 0.000 0.989 141 E CA 1.057 57.408 56.400 -0.081 0.000 0.800 141 E CB -0.514 29.165 29.700 -0.036 0.000 0.746 141 E HN 0.618 nan 8.360 nan 0.000 0.452 142 A N 0.823 123.546 122.820 -0.161 0.000 1.940 142 A HA -0.180 4.182 4.320 0.070 0.000 0.219 142 A C 2.075 179.525 177.584 -0.223 0.000 1.176 142 A CA 1.375 53.310 52.037 -0.171 0.000 0.631 142 A CB -0.282 18.616 19.000 -0.170 0.000 0.814 142 A HN 0.273 nan 8.150 nan 0.000 0.446 143 Q N -1.167 118.424 119.800 -0.349 0.000 2.425 143 Q HA 0.014 4.395 4.340 0.070 0.000 0.204 143 Q C -0.171 175.724 176.000 -0.175 0.000 0.933 143 Q CA 0.692 56.304 55.803 -0.318 0.000 0.939 143 Q CB 0.031 28.453 28.738 -0.527 0.000 1.044 143 Q HN 0.662 nan 8.270 nan 0.000 0.513 144 D N 0.285 120.605 120.400 -0.134 0.000 2.699 144 D HA -0.201 4.481 4.640 0.070 0.000 0.239 144 D C -0.796 175.481 176.300 -0.039 0.000 1.136 144 D CA 0.586 54.547 54.000 -0.067 0.000 0.668 144 D CB -1.008 39.763 40.800 -0.048 0.000 1.060 144 D HN 0.278 nan 8.370 nan 0.000 0.429 145 M N 1.250 120.824 119.600 -0.043 0.000 2.321 145 M HA 0.323 4.845 4.480 0.070 0.000 0.315 145 M C -0.805 175.552 176.300 0.095 0.000 1.052 145 M CA -1.072 54.234 55.300 0.009 0.000 0.936 145 M CB 1.290 33.859 32.600 -0.052 0.000 1.639 145 M HN 0.059 nan 8.290 nan 0.000 0.433 146 Y N 4.461 124.767 120.300 0.009 0.000 2.717 146 Y HA 0.102 4.696 4.550 0.073 0.000 0.330 146 Y C -1.837 174.137 175.900 0.122 0.000 1.217 146 Y CA 0.758 58.879 58.100 0.035 0.000 1.506 146 Y CB 0.172 38.622 38.460 -0.017 0.000 1.268 146 Y HN 0.595 nan 8.280 nan 0.000 0.561 147 Y N 7.240 127.144 120.300 -0.660 0.000 2.391 147 Y HA 0.620 5.210 4.550 0.066 0.000 0.341 147 Y C -2.166 173.333 175.900 -0.669 0.000 0.965 147 Y CA -1.642 56.173 58.100 -0.474 0.000 1.067 147 Y CB 1.199 39.564 38.460 -0.158 0.000 1.199 147 Y HN 0.681 nan 8.280 nan 0.000 0.450 148 L N 4.968 125.549 121.223 -1.070 0.000 2.445 148 L HA 0.540 4.922 4.340 0.070 0.000 0.262 148 L C -1.388 174.981 176.870 -0.836 0.000 0.974 148 L CA -0.495 53.829 54.840 -0.860 0.000 0.822 148 L CB 2.422 44.167 42.059 -0.524 0.000 1.339 148 L HN 0.708 nan 8.230 nan 0.000 0.409 149 E N 2.159 121.990 120.200 -0.615 0.000 2.134 149 E HA 0.538 4.929 4.350 0.070 0.000 0.278 149 E C -0.860 175.595 176.600 -0.242 0.000 0.959 149 E CA -0.441 55.721 56.400 -0.397 0.000 0.783 149 E CB 1.341 30.870 29.700 -0.284 0.000 1.095 149 E HN 0.691 nan 8.360 nan 0.000 0.399 150 T N -0.634 113.799 114.554 -0.201 0.000 2.942 150 T HA 0.527 4.919 4.350 0.070 0.000 0.289 150 T C -0.169 174.471 174.700 -0.100 0.000 1.044 150 T CA -0.931 61.090 62.100 -0.132 0.000 1.023 150 T CB 1.814 70.615 68.868 -0.113 0.000 1.123 150 T HN 0.192 nan 8.240 nan 0.000 0.512 151 S N -0.263 115.398 115.700 -0.065 0.000 2.774 151 S HA 0.568 5.079 4.470 0.070 0.000 0.297 151 S C 1.177 175.767 174.600 -0.016 0.000 1.143 151 S CA -0.226 57.939 58.200 -0.058 0.000 1.090 151 S CB 0.313 63.463 63.200 -0.084 0.000 1.019 151 S HN 1.048 nan 8.310 nan 0.000 0.482 152 A N 5.278 128.122 122.820 0.041 0.000 1.940 152 A HA -0.078 4.284 4.320 0.070 0.000 0.219 152 A C 2.230 179.874 177.584 0.099 0.000 1.176 152 A CA 1.299 53.434 52.037 0.164 0.000 0.631 152 A CB -0.380 18.797 19.000 0.295 0.000 0.814 152 A HN 0.698 nan 8.150 nan 0.000 0.446 153 K N -0.216 120.043 120.400 -0.235 0.000 1.984 153 K HA -0.103 4.259 4.320 0.070 0.000 0.209 153 K C 1.407 177.760 176.600 -0.410 0.000 1.046 153 K CA 1.768 57.553 56.287 -0.837 0.000 0.934 153 K CB -0.196 31.815 32.500 -0.814 0.000 0.717 153 K HN 0.639 nan 8.250 nan 0.000 0.438 154 E N 0.181 120.244 120.200 -0.229 0.000 2.474 154 E HA -0.023 4.369 4.350 0.070 0.000 0.195 154 E C 0.459 177.020 176.600 -0.064 0.000 1.039 154 E CA 0.511 56.831 56.400 -0.134 0.000 0.881 154 E CB 0.305 29.935 29.700 -0.116 0.000 0.970 154 E HN 0.441 nan 8.360 nan 0.000 0.486 155 S N -0.140 115.541 115.700 -0.032 0.000 2.691 155 S HA -0.209 4.303 4.470 0.070 0.000 0.262 155 S C -0.223 174.383 174.600 0.011 0.000 1.284 155 S CA 1.093 59.302 58.200 0.016 0.000 1.372 155 S CB -1.943 61.273 63.200 0.025 0.000 1.693 155 S HN 0.306 nan 8.310 nan 0.000 0.647 156 D N 3.779 124.168 120.400 -0.018 0.000 2.554 156 D HA 0.384 5.065 4.640 0.070 0.000 0.251 156 D C 1.068 177.353 176.300 -0.025 0.000 1.213 156 D CA 1.313 55.297 54.000 -0.027 0.000 0.900 156 D CB -0.250 40.521 40.800 -0.049 0.000 1.135 156 D HN 0.470 nan 8.370 nan 0.000 0.522 157 N N 1.313 120.005 118.700 -0.012 0.000 2.828 157 N HA -0.185 4.597 4.740 0.070 0.000 0.248 157 N C 0.886 176.398 175.510 0.004 0.000 1.044 157 N CA 0.630 53.669 53.050 -0.017 0.000 0.851 157 N CB -1.094 37.353 38.487 -0.067 0.000 1.136 157 N HN 0.280 nan 8.380 nan 0.000 0.572 158 V N 0.229 120.176 119.914 0.056 0.000 2.323 158 V HA -0.164 3.998 4.120 0.070 0.000 0.244 158 V C 2.333 178.555 176.094 0.213 0.000 1.041 158 V CA 2.246 64.627 62.300 0.135 0.000 1.025 158 V CB -0.273 31.661 31.823 0.185 0.000 0.656 158 V HN 0.270 nan 8.190 nan 0.000 0.451 159 E N 0.865 121.188 120.200 0.206 0.000 2.031 159 E HA -0.251 4.141 4.350 0.070 0.000 0.193 159 E C 2.232 178.920 176.600 0.146 0.000 0.994 159 E CA 1.820 58.371 56.400 0.252 0.000 0.800 159 E CB -0.354 29.470 29.700 0.206 0.000 0.752 159 E HN 0.526 nan 8.360 nan 0.000 0.447 160 K N -0.091 120.357 120.400 0.079 0.000 2.074 160 K HA -0.229 4.133 4.320 0.070 0.000 0.209 160 K C 2.119 178.713 176.600 -0.010 0.000 1.048 160 K CA 1.532 57.840 56.287 0.035 0.000 0.926 160 K CB -0.397 32.117 32.500 0.024 0.000 0.713 160 K HN 0.197 nan 8.250 nan 0.000 0.444 161 L N 0.785 121.972 121.223 -0.060 0.000 1.978 161 L HA -0.205 4.177 4.340 0.070 0.000 0.218 161 L C 1.957 178.641 176.870 -0.309 0.000 1.075 161 L CA 1.987 56.700 54.840 -0.211 0.000 0.767 161 L CB -0.835 40.988 42.059 -0.394 0.000 0.890 161 L HN 0.238 nan 8.230 nan 0.000 0.434 162 F N -1.220 118.514 119.950 -0.360 0.000 2.335 162 F HA -0.001 4.561 4.527 0.059 0.000 0.296 162 F C 2.141 177.798 175.800 -0.239 0.000 1.091 162 F CA 0.868 58.587 58.000 -0.467 0.000 1.399 162 F CB -0.471 37.804 39.000 -1.209 0.000 1.067 162 F HN 0.039 nan 8.300 nan 0.000 0.520 163 L N -0.583 120.667 121.223 0.045 0.000 2.109 163 L HA -0.123 4.259 4.340 0.070 0.000 0.207 163 L C 1.696 178.557 176.870 -0.015 0.000 1.086 163 L CA 0.933 55.812 54.840 0.065 0.000 0.760 163 L CB -0.656 41.464 42.059 0.101 0.000 0.910 163 L HN -0.030 nan 8.230 nan 0.000 0.437 164 D N 0.233 120.598 120.400 -0.057 0.000 2.178 164 D HA -0.130 4.552 4.640 0.070 0.000 0.202 164 D C 2.061 178.253 176.300 -0.180 0.000 0.974 164 D CA 0.871 54.797 54.000 -0.124 0.000 0.841 164 D CB -0.014 40.693 40.800 -0.155 0.000 0.953 164 D HN 0.116 nan 8.370 nan 0.000 0.478 165 L N 0.671 121.793 121.223 -0.169 0.000 2.109 165 L HA 0.065 4.447 4.340 0.070 0.000 0.207 165 L C 2.037 178.772 176.870 -0.226 0.000 1.086 165 L CA 1.332 56.052 54.840 -0.201 0.000 0.760 165 L CB -0.787 41.157 42.059 -0.192 0.000 0.910 165 L HN -0.033 nan 8.230 nan 0.000 0.437 166 A N -0.989 121.747 122.820 -0.139 0.000 1.883 166 A HA -0.319 4.043 4.320 0.070 0.000 0.217 166 A C 2.575 180.036 177.584 -0.206 0.000 1.186 166 A CA 1.887 53.851 52.037 -0.122 0.000 0.624 166 A CB -1.713 17.335 19.000 0.080 0.000 0.822 166 A HN 0.691 nan 8.150 nan 0.000 0.444 167 C N -0.206 119.004 119.300 -0.150 0.000 2.413 167 C HA -0.103 4.399 4.460 0.070 0.000 0.277 167 C C 2.775 177.639 174.990 -0.210 0.000 1.265 167 C CA 1.440 60.362 59.018 -0.159 0.000 1.752 167 C CB -1.302 26.369 27.740 -0.115 0.000 1.998 167 C HN 0.560 nan 8.230 nan 0.000 0.489 168 R N 0.377 120.732 120.500 -0.241 0.000 2.153 168 R HA 0.114 4.495 4.340 0.070 0.000 0.218 168 R C 2.134 178.257 176.300 -0.295 0.000 1.072 168 R CA 0.870 56.825 56.100 -0.242 0.000 0.990 168 R CB -0.656 29.497 30.300 -0.244 0.000 0.889 168 R HN 0.560 nan 8.270 nan 0.000 0.452 169 L N 0.255 121.197 121.223 -0.468 0.000 2.109 169 L HA -0.068 4.314 4.340 0.070 0.000 0.207 169 L C 2.365 178.915 176.870 -0.534 0.000 1.086 169 L CA 0.905 55.301 54.840 -0.739 0.000 0.760 169 L CB -0.376 40.696 42.059 -1.645 0.000 0.910 169 L HN 0.043 nan 8.230 nan 0.000 0.437 170 I N -0.640 119.665 120.570 -0.442 0.000 2.099 170 I HA -0.388 3.824 4.170 0.070 0.000 0.239 170 I C 2.890 178.918 176.117 -0.149 0.000 1.066 170 I CA 1.753 62.819 61.300 -0.389 0.000 1.324 170 I CB -0.450 37.237 38.000 -0.521 0.000 1.037 170 I HN 0.282 nan 8.210 nan 0.000 0.401 171 S N 0.704 116.322 115.700 -0.138 0.000 2.368 171 S HA -0.268 4.243 4.470 0.070 0.000 0.226 171 S C 1.995 176.580 174.600 -0.026 0.000 1.044 171 S CA 1.878 60.039 58.200 -0.064 0.000 1.062 171 S CB -0.377 62.775 63.200 -0.080 0.000 0.931 171 S HN 0.367 nan 8.310 nan 0.000 0.440 172 E N 1.326 121.493 120.200 -0.056 0.000 2.147 172 E HA -0.168 4.223 4.350 0.070 0.000 0.199 172 E C 2.365 179.003 176.600 0.063 0.000 1.005 172 E CA 1.374 57.765 56.400 -0.016 0.000 0.810 172 E CB -0.868 28.796 29.700 -0.060 0.000 0.736 172 E HN 0.711 nan 8.360 nan 0.000 0.460 173 A N 1.353 124.254 122.820 0.134 0.000 1.968 173 A HA -0.077 4.285 4.320 0.070 0.000 0.217 173 A C 1.534 179.240 177.584 0.203 0.000 1.169 173 A CA 0.524 52.711 52.037 0.250 0.000 0.638 173 A CB -0.080 19.218 19.000 0.498 0.000 0.812 173 A HN 0.058 nan 8.150 nan 0.000 0.446 174 R N 0.000 120.603 120.500 0.172 0.000 2.786 174 R HA 0.000 4.382 4.340 0.070 0.000 0.208 174 R CA 0.000 56.178 56.100 0.129 0.000 0.921 174 R CB 0.000 30.376 30.300 0.126 0.000 0.687 174 R HN 0.000 nan 8.270 nan 0.000 0.535