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 1tt6_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.009 174.990 0.031 0.000 1.270 10 C CA 0.000 59.033 59.018 0.025 0.000 1.963 10 C CB 0.000 nan 27.740 nan 0.000 2.134 11 P HA 0.180 nan 4.420 nan 0.000 0.233 11 P C 0.025 177.325 177.300 -0.000 0.000 1.167 11 P CA 0.701 63.868 63.100 0.110 0.000 0.770 11 P CB 0.607 32.457 31.700 0.250 0.000 0.837 12 L N -0.010 121.098 121.223 -0.191 0.000 2.439 12 L HA 0.601 4.941 4.340 -0.000 0.000 0.270 12 L C -1.039 175.728 176.870 -0.172 0.000 0.972 12 L CA -0.698 53.984 54.840 -0.263 0.000 0.836 12 L CB 2.106 43.794 42.059 -0.618 0.000 1.255 12 L HN -0.223 nan 8.230 nan 0.000 0.404 13 M N 5.132 124.650 119.600 -0.138 0.000 2.457 13 M HA 0.629 5.109 4.480 -0.000 0.000 0.300 13 M C -1.930 174.257 176.300 -0.189 0.000 1.141 13 M CA -0.593 54.587 55.300 -0.200 0.000 0.901 13 M CB 2.300 34.782 32.600 -0.196 0.000 1.687 13 M HN 0.364 nan 8.290 nan 0.000 0.449 14 V N 3.905 123.681 119.914 -0.230 0.000 2.604 14 V HA 0.580 4.700 4.120 -0.000 0.000 0.305 14 V C -0.713 175.264 176.094 -0.194 0.000 1.043 14 V CA -0.795 61.398 62.300 -0.178 0.000 0.888 14 V CB 2.174 33.906 31.823 -0.152 0.000 0.995 14 V HN 0.853 nan 8.190 nan 0.000 0.429 15 K N 3.305 123.616 120.400 -0.148 0.000 2.443 15 K HA 0.816 5.136 4.320 -0.000 0.000 0.252 15 K C -1.909 174.621 176.600 -0.117 0.000 0.933 15 K CA -0.476 55.733 56.287 -0.131 0.000 0.792 15 K CB 2.225 34.664 32.500 -0.101 0.000 1.185 15 K HN 0.468 nan 8.250 nan 0.000 0.425 16 V N 5.453 125.287 119.914 -0.133 0.000 2.577 16 V HA 0.490 4.610 4.120 -0.000 0.000 0.303 16 V C -0.646 175.355 176.094 -0.155 0.000 1.042 16 V CA -0.861 61.343 62.300 -0.161 0.000 0.872 16 V CB 1.433 33.112 31.823 -0.241 0.000 0.998 16 V HN 0.712 nan 8.190 nan 0.000 0.423 17 L N 2.911 124.065 121.223 -0.115 0.000 2.323 17 L HA 0.680 5.020 4.340 -0.000 0.000 0.265 17 L C -0.812 176.021 176.870 -0.061 0.000 1.012 17 L CA -0.612 54.184 54.840 -0.074 0.000 0.820 17 L CB 2.318 44.366 42.059 -0.019 0.000 1.334 17 L HN 0.582 nan 8.230 nan 0.000 0.427 18 D N 0.877 121.274 120.400 -0.005 0.000 2.349 18 D HA 0.363 5.003 4.640 -0.000 0.000 0.232 18 D C 0.319 176.731 176.300 0.186 0.000 1.071 18 D CA -0.374 53.688 54.000 0.104 0.000 0.832 18 D CB 2.239 43.120 40.800 0.136 0.000 1.086 18 D HN 0.594 nan 8.370 nan 0.000 0.504 19 A N 3.258 126.228 122.820 0.251 0.000 2.206 19 A HA 0.052 4.372 4.320 -0.000 0.000 0.211 19 A C 1.769 179.474 177.584 0.203 0.000 1.158 19 A CA 0.451 52.606 52.037 0.197 0.000 0.761 19 A CB 0.185 19.295 19.000 0.183 0.000 0.801 19 A HN 0.474 nan 8.150 nan 0.000 0.473 20 V N -0.547 119.545 119.914 0.297 0.000 2.575 20 V HA -0.047 4.073 4.120 -0.000 0.000 0.242 20 V C 2.299 178.507 176.094 0.189 0.000 1.045 20 V CA 1.455 63.897 62.300 0.237 0.000 1.065 20 V CB -0.463 31.550 31.823 0.317 0.000 0.717 20 V HN 0.511 nan 8.190 nan 0.000 0.467 21 R N 0.231 120.860 120.500 0.214 0.000 2.290 21 R HA 0.273 4.613 4.340 -0.000 0.000 0.197 21 R C 1.331 177.697 176.300 0.110 0.000 0.913 21 R CA 0.648 56.838 56.100 0.149 0.000 1.040 21 R CB 0.265 30.658 30.300 0.155 0.000 0.992 21 R HN 0.518 nan 8.270 nan 0.000 0.500 22 G N 2.297 111.164 108.800 0.113 0.000 2.324 22 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.292 22 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.292 22 G C -0.164 174.775 174.900 0.065 0.000 1.079 22 G CA 0.561 45.709 45.100 0.080 0.000 1.026 22 G HN 0.457 nan 8.290 nan 0.000 0.506 23 S N -1.304 114.438 115.700 0.069 0.000 2.625 23 S HA 0.886 5.356 4.470 -0.000 0.000 0.271 23 S C -2.990 171.628 174.600 0.030 0.000 1.161 23 S CA -1.139 57.091 58.200 0.050 0.000 0.820 23 S CB 3.061 66.298 63.200 0.062 0.000 1.137 23 S HN 0.253 nan 8.310 nan 0.000 0.470 24 P HA 0.291 nan 4.420 nan 0.000 0.267 24 P C -0.742 176.534 177.300 -0.040 0.000 1.200 24 P CA -0.015 63.070 63.100 -0.025 0.000 0.772 24 P CB 0.170 31.859 31.700 -0.018 0.000 0.855 25 A N 4.263 126.992 122.820 -0.153 0.000 2.316 25 A HA 0.417 4.737 4.320 -0.000 0.000 0.311 25 A C 0.352 177.826 177.584 -0.183 0.000 1.339 25 A CA -0.562 51.284 52.037 -0.319 0.000 0.960 25 A CB -0.830 17.675 19.000 -0.826 0.000 1.152 25 A HN 0.446 nan 8.150 nan 0.000 0.547 26 I N 1.980 122.564 120.570 0.023 0.000 2.440 26 I HA 0.215 4.385 4.170 -0.000 0.000 0.294 26 I C 0.915 177.064 176.117 0.052 0.000 0.995 26 I CA -0.326 60.988 61.300 0.023 0.000 1.306 26 I CB 1.006 39.031 38.000 0.040 0.000 1.407 26 I HN 0.800 nan 8.210 nan 0.000 0.501 27 N N 2.925 121.627 118.700 0.004 0.000 2.747 27 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 27 N C -1.013 174.504 175.510 0.013 0.000 1.107 27 N CA 0.355 53.410 53.050 0.008 0.000 0.707 27 N CB -0.842 37.660 38.487 0.025 0.000 1.054 27 N HN 0.307 nan 8.380 nan 0.000 0.555 28 V N 0.519 120.408 119.914 -0.042 0.000 2.498 28 V HA 0.672 4.792 4.120 -0.000 0.000 0.279 28 V C 1.105 177.154 176.094 -0.076 0.000 1.048 28 V CA -0.366 61.892 62.300 -0.071 0.000 0.967 28 V CB 1.175 32.861 31.823 -0.228 0.000 0.988 28 V HN 0.424 nan 8.190 nan 0.000 0.473 29 A N 5.290 128.088 122.820 -0.038 0.000 2.401 29 A HA 0.633 4.952 4.320 -0.000 0.000 0.259 29 A C -0.398 177.147 177.584 -0.065 0.000 1.103 29 A CA -0.192 51.813 52.037 -0.053 0.000 0.789 29 A CB 0.484 19.505 19.000 0.035 0.000 1.035 29 A HN 0.718 nan 8.150 nan 0.000 0.491 30 V N 4.597 124.405 119.914 -0.177 0.000 2.577 30 V HA 0.363 4.483 4.120 -0.000 0.000 0.303 30 V C -0.672 175.231 176.094 -0.319 0.000 1.042 30 V CA -0.572 61.634 62.300 -0.157 0.000 0.872 30 V CB 1.624 33.354 31.823 -0.155 0.000 0.998 30 V HN 0.968 nan 8.190 nan 0.000 0.423 31 H N 3.056 122.030 119.070 -0.159 0.000 2.489 31 H HA 0.639 5.195 4.556 0.000 0.000 0.343 31 H C -1.072 174.026 175.328 -0.382 0.000 1.086 31 H CA -0.502 55.361 56.048 -0.309 0.000 1.198 31 H CB 2.553 32.111 29.762 -0.339 0.000 1.490 31 H HN 0.412 nan 8.280 nan 0.000 0.504 32 V N 4.652 124.367 119.914 -0.330 0.000 2.459 32 V HA 0.350 4.470 4.120 -0.000 0.000 0.295 32 V C -0.486 175.435 176.094 -0.287 0.000 1.029 32 V CA -0.642 61.568 62.300 -0.150 0.000 0.874 32 V CB 1.024 32.919 31.823 0.121 0.000 0.985 32 V HN 0.478 nan 8.190 nan 0.000 0.438 33 F N 2.544 122.594 119.950 0.167 0.000 2.561 33 F HA 0.718 5.245 4.527 0.000 0.000 0.321 33 F C 0.195 176.122 175.800 0.210 0.000 1.065 33 F CA -0.808 57.324 58.000 0.221 0.000 0.934 33 F CB 1.937 41.018 39.000 0.136 0.000 1.215 33 F HN 0.313 nan 8.300 nan 0.000 0.471 34 R N 1.799 122.504 120.500 0.342 0.000 2.562 34 R HA 0.382 4.722 4.340 -0.000 0.000 0.298 34 R C -0.856 175.447 176.300 0.006 0.000 0.961 34 R CA -0.919 55.105 56.100 -0.126 0.000 0.881 34 R CB 1.497 31.509 30.300 -0.480 0.000 1.159 34 R HN 0.705 nan 8.270 nan 0.000 0.450 35 K N 2.369 122.604 120.400 -0.275 0.000 2.412 35 K HA 0.216 4.536 4.320 -0.000 0.000 0.281 35 K C -0.668 175.701 176.600 -0.386 0.000 1.027 35 K CA 0.006 55.905 56.287 -0.646 0.000 0.989 35 K CB 0.976 32.934 32.500 -0.904 0.000 0.935 35 K HN 0.649 nan 8.250 nan 0.000 0.475 36 A N 3.109 125.733 122.820 -0.326 0.000 2.252 36 A HA 0.529 4.849 4.320 -0.000 0.000 0.305 36 A C 0.986 178.446 177.584 -0.207 0.000 1.097 36 A CA 0.127 52.043 52.037 -0.201 0.000 0.849 36 A CB 0.852 19.778 19.000 -0.124 0.000 1.142 36 A HN 0.900 nan 8.150 nan 0.000 0.499 37 A N 0.152 122.887 122.820 -0.142 0.000 1.978 37 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 37 A C 1.235 178.743 177.584 -0.127 0.000 1.170 37 A CA 2.098 54.060 52.037 -0.125 0.000 0.636 37 A CB -0.684 18.264 19.000 -0.086 0.000 0.810 37 A HN 0.869 nan 8.150 nan 0.000 0.448 38 D N -1.513 118.813 120.400 -0.124 0.000 2.323 38 D HA 0.141 4.781 4.640 -0.000 0.000 0.239 38 D C 0.092 176.298 176.300 -0.157 0.000 1.129 38 D CA 0.790 54.721 54.000 -0.115 0.000 0.865 38 D CB -0.941 39.807 40.800 -0.086 0.000 0.913 38 D HN 0.284 nan 8.370 nan 0.000 0.517 39 D N -1.739 118.526 120.400 -0.224 0.000 3.046 39 D HA -0.187 4.453 4.640 -0.000 0.000 0.210 39 D C 0.482 176.529 176.300 -0.422 0.000 1.124 39 D CA 1.395 55.204 54.000 -0.319 0.000 0.986 39 D CB -2.010 38.654 40.800 -0.227 0.000 1.118 39 D HN 0.774 nan 8.370 nan 0.000 0.416 40 T N -3.327 111.030 114.554 -0.329 0.000 2.874 40 T HA 0.524 4.874 4.350 -0.000 0.000 0.281 40 T C 0.007 174.488 174.700 -0.365 0.000 0.994 40 T CA -0.611 61.318 62.100 -0.285 0.000 1.015 40 T CB 1.256 70.054 68.868 -0.116 0.000 1.028 40 T HN 0.382 nan 8.240 nan 0.000 0.523 41 W N 1.321 122.562 121.300 -0.099 0.000 2.316 41 W HA 0.386 5.046 4.660 0.000 0.000 0.308 41 W C 0.294 176.834 176.519 0.034 0.000 1.106 41 W CA -0.771 56.520 57.345 -0.090 0.000 1.262 41 W CB 0.909 30.192 29.460 -0.296 0.000 1.233 41 W HN 0.552 nan 8.180 nan 0.000 0.447 42 E N 4.569 124.995 120.200 0.377 0.000 2.175 42 E HA 0.260 4.610 4.350 -0.000 0.000 0.278 42 E C -2.267 174.646 176.600 0.521 0.000 0.969 42 E CA -2.144 54.467 56.400 0.351 0.000 0.796 42 E CB 1.001 30.823 29.700 0.204 0.000 1.104 42 E HN -0.019 nan 8.360 nan 0.000 0.395 43 P HA -0.093 nan 4.420 nan 0.000 0.263 43 P C -0.422 177.014 177.300 0.227 0.000 1.175 43 P CA 0.546 63.794 63.100 0.246 0.000 0.761 43 P CB 0.225 32.027 31.700 0.170 0.000 0.794 44 F N 2.945 122.874 119.950 -0.034 0.000 2.577 44 F HA 0.584 5.111 4.527 -0.000 0.000 0.282 44 F C -0.088 175.702 175.800 -0.017 0.000 0.957 44 F CA 0.559 58.583 58.000 0.041 0.000 1.168 44 F CB 0.473 39.567 39.000 0.157 0.000 0.958 44 F HN 0.393 nan 8.300 nan 0.000 0.702 45 A N -0.126 122.652 122.820 -0.069 0.000 2.597 45 A HA 0.673 4.993 4.320 -0.000 0.000 0.292 45 A C -1.087 176.384 177.584 -0.189 0.000 1.057 45 A CA 0.100 52.027 52.037 -0.183 0.000 0.674 45 A CB 0.607 19.499 19.000 -0.179 0.000 1.278 45 A HN 0.618 nan 8.150 nan 0.000 0.416 46 S N -0.716 114.850 115.700 -0.224 0.000 2.611 46 S HA 0.983 5.453 4.470 -0.000 0.000 0.268 46 S C -0.178 174.262 174.600 -0.267 0.000 1.156 46 S CA 0.054 58.060 58.200 -0.324 0.000 0.817 46 S CB 1.025 63.909 63.200 -0.527 0.000 1.122 46 S HN 2.732 nan 8.310 nan 0.000 0.466 47 G N 0.162 108.783 108.800 -0.298 0.000 2.340 47 G HA2 0.546 4.506 3.960 -0.000 0.000 0.299 47 G HA3 0.546 4.506 3.960 -0.000 0.000 0.299 47 G C -2.414 172.376 174.900 -0.184 0.000 1.291 47 G CA -0.925 44.055 45.100 -0.200 0.000 0.841 47 G HN 0.717 nan 8.290 nan 0.000 0.500 48 K N 0.646 120.971 120.400 -0.125 0.000 2.378 48 K HA 0.570 4.890 4.320 -0.000 0.000 0.252 48 K C -0.043 176.505 176.600 -0.087 0.000 0.931 48 K CA -0.668 55.559 56.287 -0.100 0.000 0.794 48 K CB 2.142 34.602 32.500 -0.068 0.000 1.181 48 K HN 0.837 nan 8.250 nan 0.000 0.425 49 T N -0.717 113.780 114.554 -0.094 0.000 2.932 49 T HA 0.032 4.382 4.350 -0.000 0.000 0.312 49 T C 0.871 175.540 174.700 -0.052 0.000 1.071 49 T CA -0.566 61.481 62.100 -0.088 0.000 1.128 49 T CB 0.701 69.498 68.868 -0.118 0.000 0.984 49 T HN 0.598 nan 8.240 nan 0.000 0.549 50 S N 1.415 117.096 115.700 -0.031 0.000 2.640 50 S HA 0.189 4.659 4.470 -0.000 0.000 0.262 50 S C 1.341 175.936 174.600 -0.008 0.000 1.232 50 S CA -0.364 57.831 58.200 -0.008 0.000 0.988 50 S CB 0.393 63.606 63.200 0.022 0.000 1.034 50 S HN 0.716 nan 8.310 nan 0.000 0.569 51 E N 0.299 120.499 120.200 -0.000 0.000 2.333 51 E HA -0.057 4.293 4.350 -0.000 0.000 0.198 51 E C 2.032 178.633 176.600 0.002 0.000 1.007 51 E CA 1.052 57.454 56.400 0.002 0.000 0.845 51 E CB -0.704 28.998 29.700 0.003 0.000 0.766 51 E HN 0.804 nan 8.360 nan 0.000 0.507 52 S N -1.314 114.389 115.700 0.005 0.000 2.605 52 S HA 0.345 4.815 4.470 -0.000 0.000 0.217 52 S C 1.727 176.320 174.600 -0.012 0.000 0.958 52 S CA 0.393 58.596 58.200 0.006 0.000 0.919 52 S CB 0.454 63.668 63.200 0.024 0.000 0.780 52 S HN 0.630 nan 8.310 nan 0.000 0.507 53 G N 0.659 109.440 108.800 -0.032 0.000 2.148 53 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 53 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 53 G C -0.301 174.546 174.900 -0.089 0.000 0.981 53 G CA 0.275 45.331 45.100 -0.073 0.000 0.670 53 G HN 0.626 nan 8.290 nan 0.000 0.528 54 E N -0.950 119.214 120.200 -0.060 0.000 2.221 54 E HA 0.695 5.045 4.350 -0.000 0.000 0.268 54 E C -0.834 175.680 176.600 -0.143 0.000 0.933 54 E CA -1.082 55.244 56.400 -0.123 0.000 0.809 54 E CB 2.192 31.869 29.700 -0.039 0.000 1.190 54 E HN 0.189 nan 8.360 nan 0.000 0.406 55 L N 3.130 124.181 121.223 -0.286 0.000 2.415 55 L HA 0.308 4.648 4.340 -0.000 0.000 0.268 55 L C -1.273 175.397 176.870 -0.333 0.000 0.984 55 L CA -0.289 54.423 54.840 -0.213 0.000 0.853 55 L CB 0.630 42.584 42.059 -0.174 0.000 1.215 55 L HN 0.577 nan 8.230 nan 0.000 0.419 56 H N 3.015 122.040 119.070 -0.075 0.000 2.630 56 H HA 0.570 5.126 4.556 0.000 0.000 0.343 56 H C 0.709 175.990 175.328 -0.079 0.000 1.232 56 H CA -0.140 55.865 56.048 -0.072 0.000 1.294 56 H CB 1.821 31.549 29.762 -0.057 0.000 1.746 56 H HN 0.763 nan 8.280 nan 0.000 0.593 57 G N 0.573 109.406 108.800 0.055 0.000 2.153 57 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.252 57 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.252 57 G C 1.061 175.924 174.900 -0.063 0.000 0.994 57 G CA 0.609 45.704 45.100 -0.008 0.000 0.698 57 G HN 0.520 nan 8.290 nan 0.000 0.521 58 L N -1.015 120.153 121.223 -0.092 0.000 2.046 58 L HA 0.173 4.513 4.340 -0.000 0.000 0.208 58 L C 1.730 178.510 176.870 -0.150 0.000 1.077 58 L CA 2.071 56.835 54.840 -0.128 0.000 0.747 58 L CB -0.073 41.903 42.059 -0.139 0.000 0.896 58 L HN 0.496 nan 8.230 nan 0.000 0.432 59 T N -2.426 112.048 114.554 -0.133 0.000 2.731 59 T HA 0.406 4.756 4.350 -0.000 0.000 0.300 59 T C -0.863 173.809 174.700 -0.047 0.000 1.283 59 T CA -0.224 61.808 62.100 -0.114 0.000 1.005 59 T CB 1.620 70.456 68.868 -0.053 0.000 1.420 59 T HN 0.159 nan 8.240 nan 0.000 0.503 60 T N -0.824 113.742 114.554 0.020 0.000 2.942 60 T HA 0.528 4.878 4.350 -0.000 0.000 0.289 60 T C 1.144 175.929 174.700 0.141 0.000 1.044 60 T CA -0.344 61.789 62.100 0.056 0.000 1.023 60 T CB 1.477 70.370 68.868 0.041 0.000 1.123 60 T HN 0.418 nan 8.240 nan 0.000 0.512 61 E N 0.276 120.556 120.200 0.133 0.000 2.097 61 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 61 E C 2.743 179.449 176.600 0.176 0.000 1.000 61 E CA 2.005 58.511 56.400 0.175 0.000 0.804 61 E CB -1.271 28.504 29.700 0.125 0.000 0.740 61 E HN 0.922 nan 8.360 nan 0.000 0.454 62 E N 0.617 120.895 120.200 0.130 0.000 2.077 62 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 62 E C 1.906 178.598 176.600 0.154 0.000 0.989 62 E CA 1.630 58.099 56.400 0.115 0.000 0.800 62 E CB -0.782 28.965 29.700 0.078 0.000 0.746 62 E HN 0.411 nan 8.360 nan 0.000 0.452 63 E N -1.087 119.227 120.200 0.190 0.000 2.216 63 E HA 0.045 4.395 4.350 -0.000 0.000 0.192 63 E C 0.512 177.406 176.600 0.490 0.000 0.988 63 E CA 0.272 56.834 56.400 0.270 0.000 0.834 63 E CB -0.388 29.413 29.700 0.169 0.000 0.772 63 E HN 0.592 nan 8.360 nan 0.000 0.479 64 F N 3.035 123.139 119.950 0.256 0.000 2.640 64 F HA 0.305 4.832 4.527 0.000 0.000 0.354 64 F C 0.190 176.066 175.800 0.128 0.000 1.213 64 F CA -1.580 56.547 58.000 0.212 0.000 1.314 64 F CB -0.537 38.516 39.000 0.087 0.000 1.679 64 F HN 0.035 nan 8.300 nan 0.000 0.622 65 V N 0.323 120.284 119.914 0.080 0.000 3.264 65 V HA 0.323 4.443 4.120 -0.000 0.000 0.304 65 V C 0.533 176.534 176.094 -0.154 0.000 1.086 65 V CA -1.177 61.105 62.300 -0.031 0.000 1.090 65 V CB 0.546 32.393 31.823 0.040 0.000 1.112 65 V HN 0.426 nan 8.190 nan 0.000 0.472 66 E N 0.971 121.101 120.200 -0.117 0.000 2.437 66 E HA 0.462 4.812 4.350 -0.000 0.000 0.263 66 E C 0.381 176.922 176.600 -0.097 0.000 1.030 66 E CA 1.003 57.337 56.400 -0.109 0.000 0.934 66 E CB 0.514 30.180 29.700 -0.057 0.000 0.943 66 E HN 1.241 nan 8.360 nan 0.000 0.444 67 G N 1.131 109.868 108.800 -0.105 0.000 2.337 67 G HA2 0.180 4.140 3.960 -0.000 0.000 0.298 67 G HA3 0.180 4.140 3.960 -0.000 0.000 0.298 67 G C -1.340 173.397 174.900 -0.271 0.000 1.335 67 G CA -1.092 43.865 45.100 -0.237 0.000 0.875 67 G HN 0.386 nan 8.290 nan 0.000 0.579 68 I N 0.632 120.980 120.570 -0.370 0.000 2.331 68 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 68 I C -0.791 175.107 176.117 -0.365 0.000 0.998 68 I CA -0.609 60.539 61.300 -0.253 0.000 1.267 68 I CB 1.205 39.134 38.000 -0.118 0.000 1.386 68 I HN 0.395 nan 8.210 nan 0.000 0.476 69 Y N 4.875 124.980 120.300 -0.324 0.000 2.485 69 Y HA 0.473 5.023 4.550 0.000 0.000 0.345 69 Y C -0.037 175.708 175.900 -0.259 0.000 0.998 69 Y CA -0.844 57.069 58.100 -0.311 0.000 1.059 69 Y CB 1.922 39.964 38.460 -0.696 0.000 1.234 69 Y HN 0.386 nan 8.280 nan 0.000 0.461 70 K N 2.309 122.662 120.400 -0.078 0.000 2.413 70 K HA 0.667 4.987 4.320 -0.000 0.000 0.257 70 K C -1.992 174.632 176.600 0.040 0.000 0.946 70 K CA -0.573 55.572 56.287 -0.237 0.000 0.823 70 K CB 1.344 33.244 32.500 -0.999 0.000 1.109 70 K HN 0.547 nan 8.250 nan 0.000 0.427 71 V N 4.377 124.353 119.914 0.104 0.000 2.347 71 V HA 0.266 4.386 4.120 -0.000 0.000 0.280 71 V C -0.426 175.693 176.094 0.041 0.000 1.021 71 V CA -0.627 61.732 62.300 0.097 0.000 0.847 71 V CB 1.279 33.182 31.823 0.133 0.000 0.990 71 V HN 0.782 nan 8.190 nan 0.000 0.444 72 E N 5.088 125.308 120.200 0.033 0.000 2.133 72 E HA 0.524 4.874 4.350 -0.000 0.000 0.274 72 E C -1.016 175.573 176.600 -0.020 0.000 0.930 72 E CA -0.475 55.904 56.400 -0.035 0.000 0.770 72 E CB 2.234 31.860 29.700 -0.124 0.000 1.104 72 E HN 0.566 nan 8.360 nan 0.000 0.403 73 I N 2.465 123.011 120.570 -0.040 0.000 2.339 73 I HA 0.078 4.248 4.170 -0.000 0.000 0.290 73 I C 0.080 176.191 176.117 -0.010 0.000 0.994 73 I CA -0.640 60.624 61.300 -0.060 0.000 1.191 73 I CB 1.123 39.039 38.000 -0.139 0.000 1.343 73 I HN 0.379 nan 8.210 nan 0.000 0.458 74 D N 5.006 125.418 120.400 0.020 0.000 2.551 74 D HA 0.003 4.643 4.640 -0.000 0.000 0.223 74 D C 1.484 177.817 176.300 0.054 0.000 1.144 74 D CA -0.093 53.950 54.000 0.071 0.000 1.025 74 D CB 0.540 41.392 40.800 0.088 0.000 1.085 74 D HN 0.672 nan 8.370 nan 0.000 0.506 75 T N -0.176 114.413 114.554 0.057 0.000 2.821 75 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 75 T C 1.809 176.640 174.700 0.218 0.000 1.046 75 T CA 0.775 62.915 62.100 0.068 0.000 1.139 75 T CB -0.040 68.910 68.868 0.137 0.000 0.871 75 T HN 0.261 nan 8.240 nan 0.000 0.454 76 K N 1.044 121.583 120.400 0.232 0.000 2.032 76 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 76 K C 2.613 179.329 176.600 0.194 0.000 1.048 76 K CA 1.650 58.081 56.287 0.241 0.000 0.927 76 K CB -0.383 32.203 32.500 0.144 0.000 0.712 76 K HN 0.355 nan 8.250 nan 0.000 0.441 77 S N 0.005 115.784 115.700 0.132 0.000 2.382 77 S HA -0.175 4.295 4.470 -0.000 0.000 0.228 77 S C 1.564 176.208 174.600 0.073 0.000 1.027 77 S CA 1.266 59.522 58.200 0.093 0.000 0.991 77 S CB -0.437 62.808 63.200 0.075 0.000 0.823 77 S HN 0.428 nan 8.310 nan 0.000 0.469 78 Y N 0.863 121.115 120.300 -0.080 0.000 2.114 78 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 78 Y C 1.858 177.657 175.900 -0.170 0.000 1.143 78 Y CA 1.338 59.311 58.100 -0.212 0.000 1.135 78 Y CB -0.643 37.562 38.460 -0.424 0.000 0.980 78 Y HN 0.280 nan 8.280 nan 0.000 0.499 79 W N 0.540 121.850 121.300 0.017 0.000 2.363 79 W HA -0.139 4.521 4.660 -0.000 0.000 0.296 79 W C 2.693 179.161 176.519 -0.085 0.000 1.212 79 W CA 1.794 59.102 57.345 -0.061 0.000 1.260 79 W CB -0.557 28.952 29.460 0.081 0.000 1.131 79 W HN 0.030 nan 8.180 nan 0.000 0.530 80 K N 0.648 121.148 120.400 0.166 0.000 2.063 80 K HA -0.036 4.284 4.320 -0.000 0.000 0.208 80 K C 1.845 178.457 176.600 0.019 0.000 1.048 80 K CA 1.780 58.120 56.287 0.088 0.000 0.928 80 K CB -1.553 30.991 32.500 0.073 0.000 0.713 80 K HN 0.246 nan 8.250 nan 0.000 0.442 81 A N 0.251 123.046 122.820 -0.042 0.000 2.125 81 A HA 0.158 4.478 4.320 -0.000 0.000 0.219 81 A C 2.145 179.671 177.584 -0.098 0.000 1.156 81 A CA 1.273 53.264 52.037 -0.076 0.000 0.671 81 A CB -0.230 18.705 19.000 -0.107 0.000 0.794 81 A HN 0.440 nan 8.150 nan 0.000 0.459 82 L N -1.754 119.402 121.223 -0.112 0.000 2.607 82 L HA 0.232 4.572 4.340 -0.000 0.000 0.228 82 L C 1.578 178.461 176.870 0.021 0.000 1.123 82 L CA 0.482 55.280 54.840 -0.070 0.000 0.890 82 L CB 0.029 42.026 42.059 -0.103 0.000 1.103 82 L HN 0.532 nan 8.230 nan 0.000 0.468 83 G N 1.356 110.178 108.800 0.037 0.000 2.147 83 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 83 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 83 G C 0.028 174.970 174.900 0.070 0.000 1.005 83 G CA 0.017 45.146 45.100 0.047 0.000 0.713 83 G HN 0.297 nan 8.290 nan 0.000 0.515 84 I N 0.854 121.495 120.570 0.118 0.000 2.404 84 I HA 0.450 4.620 4.170 -0.000 0.000 0.293 84 I C 0.751 176.920 176.117 0.087 0.000 0.992 84 I CA -0.704 60.659 61.300 0.105 0.000 1.149 84 I CB 2.004 40.095 38.000 0.151 0.000 1.315 84 I HN 0.097 nan 8.210 nan 0.000 0.446 85 S N 7.722 123.445 115.700 0.037 0.000 2.455 85 S HA 0.353 4.823 4.470 -0.000 0.000 0.278 85 S C -2.205 172.376 174.600 -0.032 0.000 1.216 85 S CA -1.035 57.188 58.200 0.039 0.000 1.055 85 S CB 0.135 63.379 63.200 0.072 0.000 0.939 85 S HN 0.347 nan 8.310 nan 0.000 0.494 86 P HA 0.336 nan 4.420 nan 0.000 0.285 86 P C 0.053 177.181 177.300 -0.286 0.000 1.280 86 P CA -0.737 62.260 63.100 -0.172 0.000 0.862 86 P CB 0.919 32.686 31.700 0.112 0.000 1.153 87 F N 0.652 120.210 119.950 -0.654 0.000 2.274 87 F HA 0.169 4.696 4.527 -0.000 0.000 0.288 87 F C 0.797 176.330 175.800 -0.445 0.000 1.069 87 F CA 0.754 58.284 58.000 -0.783 0.000 1.343 87 F CB -0.513 37.734 39.000 -1.256 0.000 1.089 87 F HN 0.275 nan 8.300 nan 0.000 0.517 88 H N 0.766 119.775 119.070 -0.101 0.000 2.551 88 H HA 0.159 4.715 4.556 -0.000 0.000 0.358 88 H C 1.221 176.474 175.328 -0.125 0.000 1.151 88 H CA 0.004 55.976 56.048 -0.127 0.000 1.374 88 H CB 0.678 30.516 29.762 0.127 0.000 1.473 88 H HN 0.076 nan 8.280 nan 0.000 0.574 89 E N 1.364 121.516 120.200 -0.080 0.000 2.072 89 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 89 E C 0.445 177.086 176.600 0.068 0.000 0.982 89 E CA 1.229 57.603 56.400 -0.043 0.000 0.803 89 E CB 0.135 29.775 29.700 -0.099 0.000 0.755 89 E HN 0.772 nan 8.360 nan 0.000 0.453 90 H N -3.100 116.011 119.070 0.068 0.000 2.932 90 H HA 0.659 5.214 4.556 -0.000 0.000 0.307 90 H C -1.351 173.910 175.328 -0.112 0.000 1.391 90 H CA -0.825 55.220 56.048 -0.004 0.000 1.130 90 H CB 0.937 30.688 29.762 -0.019 0.000 1.836 90 H HN -0.046 nan 8.280 nan 0.000 0.522 91 A N 0.841 123.600 122.820 -0.102 0.000 2.317 91 A HA 0.493 4.813 4.320 -0.000 0.000 0.327 91 A C -0.472 177.051 177.584 -0.101 0.000 1.178 91 A CA -0.631 51.070 52.037 -0.561 0.000 0.817 91 A CB 1.157 19.484 19.000 -1.122 0.000 1.189 91 A HN 0.636 nan 8.150 nan 0.000 0.489 92 E N 0.895 121.102 120.200 0.013 0.000 2.222 92 E HA 0.554 4.904 4.350 -0.000 0.000 0.267 92 E C -1.586 175.092 176.600 0.129 0.000 0.884 92 E CA -0.631 55.843 56.400 0.122 0.000 0.764 92 E CB 2.366 32.180 29.700 0.190 0.000 1.169 92 E HN 0.381 nan 8.360 nan 0.000 0.413 93 V N 3.551 123.535 119.914 0.117 0.000 2.443 93 V HA 0.313 4.433 4.120 -0.000 0.000 0.293 93 V C -0.596 175.650 176.094 0.254 0.000 1.021 93 V CA -0.778 61.632 62.300 0.183 0.000 0.848 93 V CB 1.655 33.572 31.823 0.157 0.000 0.998 93 V HN 0.393 nan 8.190 nan 0.000 0.424 94 V N 6.616 126.685 119.914 0.258 0.000 2.448 94 V HA 0.743 4.863 4.120 -0.000 0.000 0.295 94 V C -0.550 175.764 176.094 0.366 0.000 1.025 94 V CA -0.519 61.923 62.300 0.237 0.000 0.859 94 V CB 1.317 33.234 31.823 0.156 0.000 0.988 94 V HN 0.826 nan 8.190 nan 0.000 0.431 95 F N 1.187 121.236 119.950 0.165 0.000 2.668 95 F HA 0.752 5.279 4.527 0.000 0.000 0.309 95 F C -0.489 175.413 175.800 0.169 0.000 1.117 95 F CA -0.860 57.232 58.000 0.154 0.000 0.951 95 F CB 1.387 40.472 39.000 0.141 0.000 1.323 95 F HN 0.237 nan 8.300 nan 0.000 0.451 96 T N 2.206 116.887 114.554 0.210 0.000 2.806 96 T HA 0.685 5.035 4.350 -0.000 0.000 0.290 96 T C -0.098 174.729 174.700 0.211 0.000 0.966 96 T CA -0.113 62.043 62.100 0.093 0.000 1.060 96 T CB 1.121 70.045 68.868 0.092 0.000 0.927 96 T HN 0.903 nan 8.240 nan 0.000 0.485 97 A N 3.794 126.633 122.820 0.032 0.000 2.289 97 A HA 0.592 4.912 4.320 -0.000 0.000 0.298 97 A C 0.304 177.913 177.584 0.042 0.000 1.208 97 A CA -0.688 51.328 52.037 -0.036 0.000 0.845 97 A CB 0.338 18.976 19.000 -0.603 0.000 1.125 97 A HN 0.695 nan 8.150 nan 0.000 0.517 98 N N 1.394 120.211 118.700 0.194 0.000 2.296 98 N HA 0.314 5.054 4.740 -0.000 0.000 0.294 98 N C -1.802 173.786 175.510 0.131 0.000 1.033 98 N CA -0.709 52.416 53.050 0.126 0.000 0.839 98 N CB 2.021 40.583 38.487 0.125 0.000 1.395 98 N HN 0.668 nan 8.380 nan 0.000 0.479 99 D N 1.331 121.773 120.400 0.071 0.000 2.470 99 D HA 0.262 4.902 4.640 -0.000 0.000 0.226 99 D C 0.074 176.405 176.300 0.052 0.000 1.196 99 D CA 0.394 54.432 54.000 0.064 0.000 0.979 99 D CB 0.020 40.843 40.800 0.039 0.000 1.059 99 D HN 0.744 nan 8.370 nan 0.000 0.515 100 S N 1.485 117.216 115.700 0.052 0.000 2.328 100 S HA 0.586 5.056 4.470 -0.000 0.000 0.204 100 S C 0.981 175.592 174.600 0.019 0.000 1.475 100 S CA -0.145 58.073 58.200 0.030 0.000 1.148 100 S CB 0.290 63.505 63.200 0.025 0.000 1.077 100 S HN 0.463 nan 8.310 nan 0.000 0.479 101 G N 2.625 111.438 108.800 0.022 0.000 2.749 101 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.242 101 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.242 101 G C -2.978 171.936 174.900 0.024 0.000 1.364 101 G CA -0.624 44.487 45.100 0.019 0.000 0.888 101 G HN 0.605 nan 8.290 nan 0.000 0.566 102 P HA 0.541 nan 4.420 nan 0.000 0.271 102 P C -0.268 177.037 177.300 0.007 0.000 1.226 102 P CA -0.181 62.935 63.100 0.027 0.000 0.765 102 P CB 0.882 32.594 31.700 0.021 0.000 0.835 103 R N 1.155 121.670 120.500 0.024 0.000 2.533 103 R HA 0.873 5.213 4.340 -0.000 0.000 0.288 103 R C -0.053 176.248 176.300 0.002 0.000 1.039 103 R CA -0.895 55.171 56.100 -0.057 0.000 0.909 103 R CB 1.308 31.519 30.300 -0.149 0.000 1.195 103 R HN 0.593 nan 8.270 nan 0.000 0.438 104 R N 1.359 121.821 120.500 -0.065 0.000 2.460 104 R HA 0.749 5.089 4.340 -0.000 0.000 0.303 104 R C -0.986 175.265 176.300 -0.082 0.000 0.968 104 R CA -0.586 55.530 56.100 0.026 0.000 0.889 104 R CB 0.810 31.121 30.300 0.018 0.000 1.123 104 R HN 0.735 nan 8.270 nan 0.000 0.455 105 Y N 0.665 120.974 120.300 0.015 0.000 2.331 105 Y HA 0.470 5.020 4.550 -0.000 0.000 0.338 105 Y C 0.460 176.296 175.900 -0.106 0.000 0.976 105 Y CA -0.437 57.635 58.100 -0.045 0.000 1.137 105 Y CB 2.505 40.955 38.460 -0.017 0.000 1.172 105 Y HN 0.622 nan 8.280 nan 0.000 0.478 106 T N 5.453 120.004 114.554 -0.005 0.000 2.770 106 T HA 0.464 4.814 4.350 -0.000 0.000 0.283 106 T C -0.480 174.172 174.700 -0.081 0.000 0.988 106 T CA -0.526 61.543 62.100 -0.052 0.000 0.957 106 T CB 0.359 69.195 68.868 -0.054 0.000 0.930 106 T HN 0.238 nan 8.240 nan 0.000 0.443 107 I N 3.554 124.062 120.570 -0.103 0.000 2.307 107 I HA 0.538 4.708 4.170 -0.000 0.000 0.289 107 I C 0.453 176.519 176.117 -0.084 0.000 1.021 107 I CA -1.008 60.227 61.300 -0.109 0.000 1.224 107 I CB 0.405 38.336 38.000 -0.116 0.000 1.376 107 I HN 0.641 nan 8.210 nan 0.000 0.470 108 A N 5.682 128.465 122.820 -0.061 0.000 2.330 108 A HA 0.931 5.251 4.320 -0.000 0.000 0.327 108 A C -0.361 177.209 177.584 -0.024 0.000 1.155 108 A CA -0.489 51.518 52.037 -0.049 0.000 0.803 108 A CB 1.382 20.360 19.000 -0.037 0.000 1.208 108 A HN 0.803 nan 8.150 nan 0.000 0.477 109 A N 1.554 124.355 122.820 -0.032 0.000 2.422 109 A HA 0.668 4.988 4.320 -0.000 0.000 0.302 109 A C -1.410 176.176 177.584 0.003 0.000 1.041 109 A CA -0.409 51.627 52.037 -0.000 0.000 0.708 109 A CB 1.216 20.186 19.000 -0.051 0.000 1.257 109 A HN 1.501 nan 8.150 nan 0.000 0.414 110 L N 3.027 124.289 121.223 0.065 0.000 2.305 110 L HA 0.703 5.043 4.340 -0.000 0.000 0.284 110 L C -1.202 175.761 176.870 0.156 0.000 1.013 110 L CA -0.320 54.568 54.840 0.080 0.000 0.819 110 L CB 1.044 43.153 42.059 0.082 0.000 1.227 110 L HN 0.616 nan 8.230 nan 0.000 0.417 111 L N 4.420 125.746 121.223 0.171 0.000 2.307 111 L HA 0.684 5.024 4.340 -0.000 0.000 0.284 111 L C -0.067 177.146 176.870 0.571 0.000 1.023 111 L CA -0.352 54.698 54.840 0.350 0.000 0.810 111 L CB 1.678 43.867 42.059 0.217 0.000 1.231 111 L HN 0.619 nan 8.230 nan 0.000 0.423 112 S N 2.032 118.058 115.700 0.544 0.000 2.634 112 S HA 0.457 4.927 4.470 -0.000 0.000 0.296 112 S C -2.042 172.591 174.600 0.055 0.000 1.104 112 S CA -1.020 57.371 58.200 0.319 0.000 0.920 112 S CB 2.412 65.716 63.200 0.173 0.000 1.111 112 S HN 0.355 nan 8.310 nan 0.000 0.493 113 P HA -0.067 nan 4.420 nan 0.000 0.216 113 P C 0.078 177.318 177.300 -0.100 0.000 1.153 113 P CA 1.424 64.129 63.100 -0.659 0.000 0.858 113 P CB 0.060 31.487 31.700 -0.455 0.000 0.789 114 Y N -1.522 118.746 120.300 -0.052 0.000 2.584 114 Y HA 0.322 4.872 4.550 -0.000 0.000 0.254 114 Y C 0.728 176.704 175.900 0.127 0.000 1.177 114 Y CA -0.255 57.837 58.100 -0.013 0.000 1.216 114 Y CB 0.206 38.550 38.460 -0.193 0.000 1.172 114 Y HN -0.102 nan 8.280 nan 0.000 0.529 115 S N -0.350 115.570 115.700 0.367 0.000 2.550 115 S HA 0.713 5.183 4.470 -0.000 0.000 0.270 115 S C -1.372 173.411 174.600 0.305 0.000 1.145 115 S CA -0.656 57.713 58.200 0.281 0.000 0.852 115 S CB 1.600 64.880 63.200 0.133 0.000 1.119 115 S HN 0.207 nan 8.310 nan 0.000 0.465 116 Y N -0.745 119.595 120.300 0.066 0.000 2.588 116 Y HA 0.863 5.413 4.550 -0.000 0.000 0.343 116 Y C -0.749 175.161 175.900 0.016 0.000 1.065 116 Y CA -0.868 57.250 58.100 0.030 0.000 1.038 116 Y CB 1.374 39.813 38.460 -0.036 0.000 1.297 116 Y HN 0.844 nan 8.280 nan 0.000 0.467 117 S N 1.390 117.214 115.700 0.206 0.000 2.538 117 S HA 0.731 5.201 4.470 -0.000 0.000 0.288 117 S C -1.363 173.337 174.600 0.167 0.000 1.108 117 S CA -0.228 58.031 58.200 0.098 0.000 0.971 117 S CB 1.681 64.916 63.200 0.059 0.000 1.041 117 S HN 1.075 nan 8.310 nan 0.000 0.483 118 T N 2.128 116.761 114.554 0.132 0.000 2.909 118 T HA 0.694 5.044 4.350 -0.000 0.000 0.299 118 T C -0.987 173.745 174.700 0.052 0.000 1.073 118 T CA -0.270 61.895 62.100 0.108 0.000 0.999 118 T CB 1.875 70.838 68.868 0.160 0.000 1.098 118 T HN 0.669 nan 8.240 nan 0.000 0.477 119 T N 1.653 116.220 114.554 0.020 0.000 2.896 119 T HA 0.794 5.144 4.350 -0.000 0.000 0.297 119 T C -1.348 173.335 174.700 -0.029 0.000 1.108 119 T CA -0.334 61.766 62.100 -0.000 0.000 1.004 119 T CB 1.334 70.201 68.868 -0.002 0.000 1.159 119 T HN 0.960 nan 8.240 nan 0.000 0.499 120 A N 2.249 125.044 122.820 -0.042 0.000 2.342 120 A HA 0.769 5.089 4.320 -0.000 0.000 0.323 120 A C -0.968 176.578 177.584 -0.064 0.000 1.125 120 A CA -0.553 51.439 52.037 -0.075 0.000 0.785 120 A CB 1.220 20.160 19.000 -0.099 0.000 1.221 120 A HN 0.727 nan 8.150 nan 0.000 0.463 121 V N 2.659 122.529 119.914 -0.073 0.000 2.409 121 V HA 0.462 4.582 4.120 -0.000 0.000 0.291 121 V C -0.495 175.528 176.094 -0.119 0.000 1.020 121 V CA -0.519 61.736 62.300 -0.076 0.000 0.848 121 V CB 1.316 33.105 31.823 -0.057 0.000 0.990 121 V HN 0.600 nan 8.190 nan 0.000 0.430 122 V N 4.674 124.497 119.914 -0.151 0.000 2.326 122 V HA 0.609 4.729 4.120 -0.000 0.000 0.281 122 V C 0.300 176.286 176.094 -0.180 0.000 1.015 122 V CA -0.251 61.892 62.300 -0.263 0.000 0.823 122 V CB 1.623 33.239 31.823 -0.346 0.000 1.009 122 V HN 1.044 nan 8.190 nan 0.000 0.436 123 T N 0.800 115.261 114.554 -0.156 0.000 2.930 123 T HA 0.527 4.877 4.350 -0.000 0.000 0.290 123 T C -0.259 174.393 174.700 -0.080 0.000 1.052 123 T CA -0.672 61.371 62.100 -0.093 0.000 1.017 123 T CB 2.144 70.976 68.868 -0.060 0.000 1.137 123 T HN 0.461 nan 8.240 nan 0.000 0.511 124 N N 0.000 118.670 118.700 -0.050 0.000 1.763 124 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 124 N CA 0.000 53.032 53.050 -0.031 0.000 0.885 124 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667