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 3i0a_1_A DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFQGKWYVV GLAGNAILRE DKDPQKMYAT DATA SEQUENCE IYELKEDKSY NVTSVLFRKK KcDYWIRTFV PGSQPGEFTL GNIKSYPGLT DATA SEQUENCE SYLVRVVSTN YNQHAMVFFK KVSQNREYFA ITLYGRTKEL TSELKENFIR DATA SEQUENCE FSKSLGLPEN HIVFPVPIDQ cIDG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.606 174.600 0.009 0.000 1.055 5 S CA 0.000 58.217 58.200 0.028 0.000 1.107 5 S CB 0.000 63.214 63.200 0.023 0.000 0.593 6 D N 2.008 122.416 120.400 0.014 0.000 2.425 6 D HA 0.496 5.136 4.640 0.000 0.000 0.240 6 D C -0.566 175.733 176.300 -0.001 0.000 1.080 6 D CA -0.063 53.937 54.000 0.000 0.000 0.836 6 D CB 1.484 42.288 40.800 0.006 0.000 1.125 6 D HN 0.360 nan 8.370 nan 0.000 0.525 7 L N 2.306 123.511 121.223 -0.030 0.000 2.325 7 L HA 0.517 4.857 4.340 0.000 0.000 0.278 7 L C 0.500 177.354 176.870 -0.027 0.000 1.023 7 L CA -1.020 53.796 54.840 -0.039 0.000 0.811 7 L CB 1.738 43.733 42.059 -0.108 0.000 1.249 7 L HN 0.185 nan 8.230 nan 0.000 0.431 8 I N 3.797 124.350 120.570 -0.029 0.000 2.618 8 I HA 0.069 4.239 4.170 0.000 0.000 0.284 8 I C -1.913 174.272 176.117 0.112 0.000 1.146 8 I CA -1.413 59.892 61.300 0.008 0.000 1.425 8 I CB 0.567 38.546 38.000 -0.036 0.000 1.383 8 I HN 0.290 nan 8.210 nan 0.000 0.562 9 P HA 0.106 nan 4.420 nan 0.000 0.271 9 P C -0.610 176.659 177.300 -0.052 0.000 1.216 9 P CA -0.364 62.740 63.100 0.007 0.000 0.776 9 P CB 0.625 32.298 31.700 -0.045 0.000 0.881 10 A N 5.227 127.991 122.820 -0.093 0.000 2.531 10 A HA 0.318 4.638 4.320 0.000 0.000 0.236 10 A C -1.748 175.585 177.584 -0.418 0.000 1.062 10 A CA -0.669 51.127 52.037 -0.401 0.000 0.760 10 A CB -1.218 17.713 19.000 -0.116 0.000 0.995 10 A HN 0.446 nan 8.150 nan 0.000 0.501 11 P HA 0.316 nan 4.420 nan 0.000 0.276 11 P C -2.711 174.423 177.300 -0.276 0.000 1.244 11 P CA -1.358 61.509 63.100 -0.389 0.000 0.801 11 P CB -0.132 31.295 31.700 -0.454 0.000 1.006 12 P HA 0.094 nan 4.420 nan 0.000 0.271 12 P C 0.954 178.121 177.300 -0.222 0.000 1.216 12 P CA -0.302 62.693 63.100 -0.175 0.000 0.776 12 P CB 0.532 32.151 31.700 -0.135 0.000 0.881 13 L N 2.542 123.645 121.223 -0.200 0.000 2.263 13 L HA -0.212 4.128 4.340 0.000 0.000 0.216 13 L C 2.619 179.361 176.870 -0.213 0.000 1.111 13 L CA 2.204 56.899 54.840 -0.243 0.000 0.773 13 L CB -1.874 40.087 42.059 -0.164 0.000 0.906 13 L HN 0.488 nan 8.230 nan 0.000 0.439 14 S N -0.957 114.649 115.700 -0.157 0.000 2.383 14 S HA -0.238 4.232 4.470 0.000 0.000 0.229 14 S C 1.852 176.377 174.600 -0.124 0.000 1.030 14 S CA 1.037 59.163 58.200 -0.122 0.000 1.002 14 S CB -0.448 62.695 63.200 -0.095 0.000 0.829 14 S HN 0.477 nan 8.310 nan 0.000 0.467 15 K N 0.790 121.095 120.400 -0.159 0.000 2.525 15 K HA 0.186 4.506 4.320 0.000 0.000 0.192 15 K C -0.491 176.040 176.600 -0.116 0.000 1.029 15 K CA 0.191 56.395 56.287 -0.138 0.000 1.029 15 K CB 0.137 32.529 32.500 -0.181 0.000 0.814 15 K HN 0.266 nan 8.250 nan 0.000 0.503 16 V N 3.741 123.537 119.914 -0.196 0.000 2.293 16 V HA 0.182 4.302 4.120 0.000 0.000 0.275 16 V C -2.314 173.716 176.094 -0.108 0.000 1.021 16 V CA -2.110 60.098 62.300 -0.154 0.000 0.815 16 V CB 0.849 32.306 31.823 -0.610 0.000 1.025 16 V HN 0.017 nan 8.190 nan 0.000 0.448 17 P HA 0.235 nan 4.420 nan 0.000 0.270 17 P C -0.740 176.490 177.300 -0.116 0.000 1.223 17 P CA -0.412 62.634 63.100 -0.089 0.000 0.785 17 P CB 0.726 32.365 31.700 -0.102 0.000 0.923 18 L N 1.540 122.701 121.223 -0.103 0.000 2.322 18 L HA 0.391 4.731 4.340 0.000 0.000 0.281 18 L C -0.232 176.594 176.870 -0.074 0.000 1.014 18 L CA -0.889 53.887 54.840 -0.108 0.000 0.815 18 L CB 1.385 43.380 42.059 -0.108 0.000 1.247 18 L HN 0.180 nan 8.230 nan 0.000 0.421 19 Q N 3.570 123.329 119.800 -0.068 0.000 2.247 19 Q HA 0.091 4.431 4.340 0.000 0.000 0.288 19 Q C -0.847 175.194 176.000 0.068 0.000 1.079 19 Q CA 0.569 56.374 55.803 0.004 0.000 0.932 19 Q CB 0.382 29.145 28.738 0.043 0.000 1.133 19 Q HN 0.537 nan 8.270 nan 0.000 0.377 20 Q N 3.553 123.392 119.800 0.066 0.000 2.340 20 Q HA 0.140 4.480 4.340 0.000 0.000 0.249 20 Q C -0.155 175.928 176.000 0.138 0.000 0.957 20 Q CA 0.106 55.956 55.803 0.078 0.000 0.882 20 Q CB 0.695 29.462 28.738 0.049 0.000 1.235 20 Q HN 0.854 nan 8.270 nan 0.000 0.439 21 N N 1.046 119.824 118.700 0.130 0.000 2.738 21 N HA -0.242 4.498 4.740 0.000 0.000 0.249 21 N C -0.626 175.007 175.510 0.205 0.000 1.047 21 N CA 0.477 53.608 53.050 0.135 0.000 0.707 21 N CB -1.798 36.749 38.487 0.099 0.000 0.937 21 N HN 0.553 nan 8.380 nan 0.000 0.545 22 F N 1.612 121.626 119.950 0.106 0.000 2.578 22 F HA -0.017 4.510 4.527 0.000 0.000 0.381 22 F C 0.782 176.681 175.800 0.165 0.000 1.069 22 F CA 0.277 58.384 58.000 0.178 0.000 1.231 22 F CB 0.549 39.607 39.000 0.096 0.000 1.086 22 F HN 0.011 nan 8.300 nan 0.000 0.564 23 Q N 6.253 125.738 119.800 -0.524 0.000 2.400 23 Q HA 0.095 4.435 4.340 0.000 0.000 0.255 23 Q C 0.614 176.220 176.000 -0.656 0.000 1.008 23 Q CA -0.397 55.099 55.803 -0.511 0.000 0.841 23 Q CB 1.184 29.575 28.738 -0.579 0.000 1.220 23 Q HN 0.782 nan 8.270 nan 0.000 0.474 24 D N 2.266 122.493 120.400 -0.289 0.000 2.144 24 D HA -0.214 4.427 4.640 0.000 0.000 0.200 24 D C 1.071 177.500 176.300 0.216 0.000 0.978 24 D CA 1.265 55.343 54.000 0.130 0.000 0.833 24 D CB -0.107 40.883 40.800 0.318 0.000 0.961 24 D HN 0.430 nan 8.370 nan 0.000 0.470 25 N N 1.155 119.890 118.700 0.059 0.000 2.104 25 N HA -0.248 4.493 4.740 0.000 0.000 0.190 25 N C 1.668 177.218 175.510 0.066 0.000 1.024 25 N CA 1.284 54.374 53.050 0.067 0.000 0.853 25 N CB -0.777 37.710 38.487 -0.000 0.000 1.008 25 N HN 0.381 nan 8.380 nan 0.000 0.424 26 Q N -1.053 118.716 119.800 -0.051 0.000 2.369 26 Q HA 0.069 4.409 4.340 0.000 0.000 0.206 26 Q C 1.175 177.301 176.000 0.210 0.000 0.963 26 Q CA 0.426 56.186 55.803 -0.072 0.000 0.894 26 Q CB -0.144 28.320 28.738 -0.457 0.000 0.965 26 Q HN 0.393 nan 8.270 nan 0.000 0.475 27 F N 1.433 121.507 119.950 0.208 0.000 2.710 27 F HA 0.015 4.542 4.527 0.000 0.000 0.298 27 F C 0.880 176.896 175.800 0.360 0.000 1.137 27 F CA 0.036 58.291 58.000 0.424 0.000 1.444 27 F CB 0.458 39.715 39.000 0.429 0.000 1.111 27 F HN -0.033 nan 8.300 nan 0.000 0.580 28 Q N 0.652 120.673 119.800 0.368 0.000 2.479 28 Q HA 0.350 4.690 4.340 0.000 0.000 0.267 28 Q C 0.609 176.623 176.000 0.023 0.000 1.071 28 Q CA 0.946 56.917 55.803 0.280 0.000 0.935 28 Q CB 0.222 29.106 28.738 0.244 0.000 1.295 28 Q HN 0.461 nan 8.270 nan 0.000 0.476 29 G N 0.874 109.688 108.800 0.022 0.000 2.566 29 G HA2 -0.201 3.760 3.960 0.000 0.000 0.599 29 G HA3 -0.201 3.760 3.960 0.000 0.000 0.599 29 G C -1.165 173.596 174.900 -0.232 0.000 1.292 29 G CA -0.707 44.310 45.100 -0.138 0.000 0.922 29 G HN 0.537 nan 8.290 nan 0.000 0.514 30 K N -0.470 119.734 120.400 -0.326 0.000 2.298 30 K HA 0.427 4.747 4.320 0.000 0.000 0.280 30 K C -0.899 175.342 176.600 -0.598 0.000 1.032 30 K CA -0.260 55.809 56.287 -0.363 0.000 0.958 30 K CB 0.420 32.701 32.500 -0.364 0.000 0.978 30 K HN 0.419 nan 8.250 nan 0.000 0.472 31 W N 3.276 124.319 121.300 -0.428 0.000 2.785 31 W HA 0.290 4.950 4.660 0.000 0.000 0.333 31 W C -0.949 175.297 176.519 -0.456 0.000 1.062 31 W CA -0.722 56.343 57.345 -0.467 0.000 1.233 31 W CB 1.009 29.996 29.460 -0.787 0.000 1.413 31 W HN 0.439 nan 8.180 nan 0.000 0.489 32 Y N 1.688 122.055 120.300 0.112 0.000 2.313 32 Y HA 0.356 4.906 4.550 0.000 0.000 0.332 32 Y C 0.505 176.460 175.900 0.090 0.000 1.071 32 Y CA -0.871 57.259 58.100 0.050 0.000 1.169 32 Y CB 0.825 39.308 38.460 0.038 0.000 1.192 32 Y HN -0.008 nan 8.280 nan 0.000 0.487 33 V N 5.586 125.539 119.914 0.066 0.000 2.326 33 V HA -0.041 4.079 4.120 0.000 0.000 0.249 33 V C 0.886 176.973 176.094 -0.013 0.000 1.114 33 V CA 0.091 62.372 62.300 -0.032 0.000 1.028 33 V CB 0.148 31.635 31.823 -0.559 0.000 1.170 33 V HN 0.868 nan 8.190 nan 0.000 0.494 34 V N 3.742 123.695 119.914 0.065 0.000 2.951 34 V HA 0.403 4.523 4.120 0.000 0.000 0.255 34 V C 0.915 177.051 176.094 0.071 0.000 1.088 34 V CA 1.477 63.827 62.300 0.083 0.000 1.109 34 V CB 0.066 31.958 31.823 0.116 0.000 0.724 34 V HN 0.729 nan 8.190 nan 0.000 0.471 35 G N 0.195 108.885 108.800 -0.184 0.000 2.638 35 G HA2 0.623 4.583 3.960 0.000 0.000 0.302 35 G HA3 0.623 4.583 3.960 0.000 0.000 0.302 35 G C -2.122 172.520 174.900 -0.430 0.000 1.365 35 G CA -0.538 44.261 45.100 -0.502 0.000 0.987 35 G HN 0.340 nan 8.290 nan 0.000 0.495 36 L N 1.387 122.511 121.223 -0.166 0.000 2.470 36 L HA 0.879 5.219 4.340 0.000 0.000 0.268 36 L C -0.346 176.612 176.870 0.147 0.000 0.964 36 L CA -0.477 54.394 54.840 0.051 0.000 0.839 36 L CB 1.758 43.837 42.059 0.033 0.000 1.276 36 L HN 1.036 nan 8.230 nan 0.000 0.403 37 A N 2.818 125.773 122.820 0.224 0.000 2.498 37 A HA 1.048 5.368 4.320 0.000 0.000 0.298 37 A C -0.449 177.104 177.584 -0.053 0.000 1.075 37 A CA 0.002 52.073 52.037 0.056 0.000 0.714 37 A CB 1.845 20.812 19.000 -0.054 0.000 1.299 37 A HN 1.354 nan 8.150 nan 0.000 0.407 38 G N 0.150 108.856 108.800 -0.157 0.000 2.355 38 G HA2 0.408 4.368 3.960 0.000 0.000 0.296 38 G HA3 0.408 4.368 3.960 0.000 0.000 0.296 38 G C -0.100 174.591 174.900 -0.349 0.000 1.507 38 G CA 0.067 44.917 45.100 -0.416 0.000 0.823 38 G HN 1.173 nan 8.290 nan 0.000 0.569 39 N N -0.615 117.693 118.700 -0.653 0.000 2.459 39 N HA 0.111 4.851 4.740 0.000 0.000 0.181 39 N C 1.583 177.107 175.510 0.024 0.000 1.046 39 N CA 1.643 54.489 53.050 -0.341 0.000 0.904 39 N CB 0.085 38.401 38.487 -0.284 0.000 0.964 39 N HN 0.882 nan 8.380 nan 0.000 0.444 40 A N -0.119 122.731 122.820 0.051 0.000 2.390 40 A HA 0.339 4.659 4.320 0.000 0.000 0.232 40 A C 0.231 177.827 177.584 0.020 0.000 1.233 40 A CA -0.347 51.756 52.037 0.109 0.000 0.907 40 A CB 0.148 19.224 19.000 0.125 0.000 0.967 40 A HN 0.138 nan 8.150 nan 0.000 0.512 41 I N 1.150 121.731 120.570 0.019 0.000 2.353 41 I HA 0.413 4.583 4.170 0.000 0.000 0.293 41 I C -0.599 175.407 176.117 -0.184 0.000 0.992 41 I CA -0.525 60.740 61.300 -0.058 0.000 1.268 41 I CB 0.728 38.700 38.000 -0.048 0.000 1.387 41 I HN -0.114 nan 8.210 nan 0.000 0.478 42 L N 5.783 126.880 121.223 -0.210 0.000 2.408 42 L HA 0.499 4.839 4.340 0.000 0.000 0.268 42 L C 0.513 177.286 176.870 -0.161 0.000 0.986 42 L CA -0.923 53.737 54.840 -0.299 0.000 0.820 42 L CB 2.191 44.092 42.059 -0.263 0.000 1.303 42 L HN 0.710 nan 8.230 nan 0.000 0.411 43 R N 1.219 121.635 120.500 -0.141 0.000 2.489 43 R HA 0.476 4.816 4.340 0.000 0.000 0.287 43 R C -0.050 176.218 176.300 -0.053 0.000 1.053 43 R CA 0.732 56.794 56.100 -0.064 0.000 1.036 43 R CB 0.695 30.975 30.300 -0.032 0.000 0.966 43 R HN 0.963 nan 8.270 nan 0.000 0.432 44 E N 3.913 124.095 120.200 -0.030 0.000 2.518 44 E HA 0.118 4.468 4.350 0.000 0.000 0.240 44 E C -0.599 175.997 176.600 -0.006 0.000 0.996 44 E CA -0.686 55.699 56.400 -0.024 0.000 0.768 44 E CB 0.932 30.614 29.700 -0.031 0.000 1.329 44 E HN 0.715 nan 8.360 nan 0.000 0.408 45 D N 1.191 121.590 120.400 -0.002 0.000 2.312 45 D HA -0.057 4.583 4.640 0.000 0.000 0.211 45 D C 2.303 178.607 176.300 0.006 0.000 0.964 45 D CA 1.342 55.347 54.000 0.008 0.000 0.877 45 D CB 0.330 41.136 40.800 0.011 0.000 0.924 45 D HN 0.599 nan 8.370 nan 0.000 0.515 46 K N 0.933 121.332 120.400 -0.001 0.000 2.001 46 K HA -0.110 4.210 4.320 0.000 0.000 0.208 46 K C 1.065 177.664 176.600 -0.001 0.000 1.048 46 K CA 1.395 57.680 56.287 -0.003 0.000 0.932 46 K CB -0.341 32.154 32.500 -0.008 0.000 0.715 46 K HN 0.138 nan 8.250 nan 0.000 0.437 47 D N 0.300 120.697 120.400 -0.005 0.000 2.412 47 D HA 0.319 4.959 4.640 0.000 0.000 0.276 47 D C -2.889 173.412 176.300 0.001 0.000 1.196 47 D CA -2.093 51.904 54.000 -0.005 0.000 0.905 47 D CB 1.149 41.938 40.800 -0.018 0.000 1.081 47 D HN 0.155 nan 8.370 nan 0.000 0.502 48 P HA 0.083 nan 4.420 nan 0.000 0.268 48 P C -0.652 176.670 177.300 0.035 0.000 1.205 48 P CA -0.387 62.730 63.100 0.028 0.000 0.771 48 P CB 0.577 32.302 31.700 0.041 0.000 0.858 49 Q N 2.699 122.523 119.800 0.040 0.000 2.247 49 Q HA -0.004 4.336 4.340 0.000 0.000 0.288 49 Q C -0.474 175.580 176.000 0.091 0.000 1.079 49 Q CA 0.920 56.757 55.803 0.057 0.000 0.932 49 Q CB -0.000 28.774 28.738 0.060 0.000 1.133 49 Q HN 0.201 nan 8.270 nan 0.000 0.377 50 K N 3.738 124.202 120.400 0.107 0.000 2.185 50 K HA 0.190 4.511 4.320 0.000 0.000 0.271 50 K C 0.127 176.843 176.600 0.193 0.000 1.013 50 K CA -0.425 55.949 56.287 0.145 0.000 0.943 50 K CB 0.804 33.408 32.500 0.174 0.000 0.998 50 K HN 0.718 nan 8.250 nan 0.000 0.468 51 M N 3.903 123.602 119.600 0.165 0.000 2.249 51 M HA 0.072 4.552 4.480 0.000 0.000 0.340 51 M C -0.984 175.463 176.300 0.244 0.000 1.166 51 M CA 0.330 55.721 55.300 0.151 0.000 1.115 51 M CB 0.253 32.917 32.600 0.106 0.000 1.606 51 M HN 0.604 nan 8.290 nan 0.000 0.448 52 Y N 2.291 122.676 120.300 0.142 0.000 2.665 52 Y HA 0.906 5.456 4.550 0.000 0.000 0.336 52 Y C -1.508 174.471 175.900 0.132 0.000 1.085 52 Y CA -1.320 56.851 58.100 0.117 0.000 1.096 52 Y CB 0.906 39.404 38.460 0.063 0.000 1.301 52 Y HN 0.726 nan 8.280 nan 0.000 0.493 53 A N 0.564 123.513 122.820 0.215 0.000 2.374 53 A HA 0.812 5.132 4.320 0.000 0.000 0.317 53 A C -1.166 176.484 177.584 0.111 0.000 1.094 53 A CA -0.781 51.255 52.037 -0.002 0.000 0.765 53 A CB 1.362 20.254 19.000 -0.179 0.000 1.268 53 A HN 0.760 nan 8.150 nan 0.000 0.438 54 T N 2.104 116.668 114.554 0.016 0.000 2.881 54 T HA 0.535 4.885 4.350 0.000 0.000 0.291 54 T C -0.664 174.055 174.700 0.032 0.000 0.990 54 T CA 0.051 62.188 62.100 0.062 0.000 0.976 54 T CB 0.512 69.480 68.868 0.167 0.000 0.970 54 T HN 0.444 nan 8.240 nan 0.000 0.438 55 I N 3.408 123.966 120.570 -0.021 0.000 2.362 55 I HA 0.393 4.563 4.170 0.000 0.000 0.289 55 I C -0.916 175.186 176.117 -0.026 0.000 0.994 55 I CA -0.899 60.407 61.300 0.009 0.000 1.158 55 I CB 1.132 39.118 38.000 -0.024 0.000 1.315 55 I HN 0.605 nan 8.210 nan 0.000 0.451 56 Y N 4.763 125.050 120.300 -0.023 0.000 2.335 56 Y HA 0.419 4.969 4.550 0.000 0.000 0.339 56 Y C 0.061 176.050 175.900 0.148 0.000 0.987 56 Y CA -0.539 57.565 58.100 0.006 0.000 1.140 56 Y CB 1.272 39.675 38.460 -0.094 0.000 1.173 56 Y HN 0.480 nan 8.280 nan 0.000 0.486 57 E N 4.222 124.624 120.200 0.336 0.000 2.216 57 E HA 0.295 4.646 4.350 0.000 0.000 0.260 57 E C -1.125 175.681 176.600 0.343 0.000 0.880 57 E CA -0.651 55.922 56.400 0.289 0.000 0.765 57 E CB 1.901 31.677 29.700 0.126 0.000 1.174 57 E HN 0.545 nan 8.360 nan 0.000 0.417 58 L N 3.682 125.079 121.223 0.290 0.000 2.462 58 L HA 0.106 4.446 4.340 0.000 0.000 0.272 58 L C 0.388 177.290 176.870 0.053 0.000 1.166 58 L CA 0.521 55.401 54.840 0.068 0.000 0.880 58 L CB 0.244 42.313 42.059 0.018 0.000 1.142 58 L HN 0.353 nan 8.230 nan 0.000 0.473 59 K N 1.303 121.717 120.400 0.024 0.000 2.127 59 K HA 0.054 4.374 4.320 0.000 0.000 0.240 59 K C 1.001 177.609 176.600 0.014 0.000 1.024 59 K CA -0.460 55.841 56.287 0.024 0.000 0.918 59 K CB 1.096 33.612 32.500 0.027 0.000 1.108 59 K HN 0.422 nan 8.250 nan 0.000 0.485 60 E N 1.196 121.405 120.200 0.015 0.000 2.097 60 E HA -0.200 4.150 4.350 0.000 0.000 0.196 60 E C 1.024 177.633 176.600 0.015 0.000 1.000 60 E CA 2.145 58.553 56.400 0.013 0.000 0.804 60 E CB -0.495 29.212 29.700 0.012 0.000 0.740 60 E HN 0.751 nan 8.360 nan 0.000 0.454 61 D N -1.137 119.275 120.400 0.019 0.000 2.338 61 D HA -0.015 4.625 4.640 0.000 0.000 0.239 61 D C 0.670 176.988 176.300 0.029 0.000 1.095 61 D CA 0.562 54.578 54.000 0.026 0.000 0.888 61 D CB -0.248 40.572 40.800 0.032 0.000 0.899 61 D HN 0.192 nan 8.370 nan 0.000 0.525 62 K N -0.997 119.410 120.400 0.012 0.000 3.446 62 K HA -0.163 4.157 4.320 0.000 0.000 0.312 62 K C -0.138 176.454 176.600 -0.013 0.000 1.329 62 K CA 1.000 57.283 56.287 -0.006 0.000 0.935 62 K CB -2.353 30.162 32.500 0.025 0.000 1.281 62 K HN 0.522 nan 8.250 nan 0.000 0.457 63 S N -0.793 114.920 115.700 0.022 0.000 2.616 63 S HA 0.591 5.061 4.470 0.000 0.000 0.277 63 S C -0.028 174.589 174.600 0.029 0.000 1.234 63 S CA -0.818 57.432 58.200 0.085 0.000 1.028 63 S CB 0.968 64.250 63.200 0.137 0.000 0.988 63 S HN 0.175 nan 8.310 nan 0.000 0.522 64 Y N 1.074 121.484 120.300 0.183 0.000 2.308 64 Y HA 0.332 4.882 4.550 0.000 0.000 0.329 64 Y C 0.712 176.590 175.900 -0.037 0.000 1.111 64 Y CA -0.452 57.710 58.100 0.102 0.000 1.179 64 Y CB 1.152 39.681 38.460 0.116 0.000 1.201 64 Y HN 0.749 nan 8.280 nan 0.000 0.483 65 N N 2.188 120.969 118.700 0.135 0.000 2.414 65 N HA 0.376 5.116 4.740 0.000 0.000 0.256 65 N C -1.707 173.699 175.510 -0.175 0.000 1.029 65 N CA -0.243 52.785 53.050 -0.037 0.000 0.948 65 N CB 0.716 39.196 38.487 -0.013 0.000 1.102 65 N HN 0.262 nan 8.380 nan 0.000 0.496 66 V N 2.782 122.459 119.914 -0.395 0.000 2.334 66 V HA 0.392 4.512 4.120 0.000 0.000 0.281 66 V C -0.203 175.647 176.094 -0.406 0.000 1.016 66 V CA -0.626 61.295 62.300 -0.632 0.000 0.832 66 V CB 1.346 32.444 31.823 -1.209 0.000 0.999 66 V HN 0.589 nan 8.190 nan 0.000 0.439 67 T N 3.298 117.700 114.554 -0.254 0.000 2.786 67 T HA 0.373 4.723 4.350 0.000 0.000 0.283 67 T C 0.029 174.728 174.700 -0.003 0.000 0.992 67 T CA -0.317 61.731 62.100 -0.087 0.000 0.954 67 T CB 1.369 70.236 68.868 -0.002 0.000 0.934 67 T HN 0.536 nan 8.240 nan 0.000 0.440 68 S N 2.226 117.974 115.700 0.080 0.000 2.457 68 S HA 0.505 4.976 4.470 0.000 0.000 0.289 68 S C -0.220 174.428 174.600 0.080 0.000 1.163 68 S CA -0.619 57.667 58.200 0.143 0.000 1.078 68 S CB 1.270 64.585 63.200 0.192 0.000 0.987 68 S HN 0.592 nan 8.310 nan 0.000 0.482 69 V N 6.601 126.539 119.914 0.040 0.000 2.370 69 V HA 0.644 4.764 4.120 0.000 0.000 0.283 69 V C -1.402 174.657 176.094 -0.057 0.000 1.023 69 V CA -0.474 61.722 62.300 -0.174 0.000 0.857 69 V CB 0.740 32.471 31.823 -0.153 0.000 0.985 69 V HN 0.721 nan 8.190 nan 0.000 0.443 70 L N 6.765 127.903 121.223 -0.141 0.000 2.370 70 L HA 0.551 4.891 4.340 0.000 0.000 0.266 70 L C -0.623 176.269 176.870 0.036 0.000 1.002 70 L CA -0.286 54.543 54.840 -0.018 0.000 0.818 70 L CB 1.927 43.902 42.059 -0.140 0.000 1.325 70 L HN 0.644 nan 8.230 nan 0.000 0.418 71 F N 3.070 122.993 119.950 -0.044 0.000 2.335 71 F HA 0.581 5.108 4.527 0.000 0.000 0.365 71 F C -0.046 175.731 175.800 -0.038 0.000 1.122 71 F CA -0.177 57.802 58.000 -0.036 0.000 1.151 71 F CB 0.074 39.075 39.000 0.001 0.000 1.282 71 F HN 0.381 nan 8.300 nan 0.000 0.513 72 R N 3.561 123.833 120.500 -0.380 0.000 2.574 72 R HA 0.251 4.591 4.340 0.000 0.000 0.288 72 R C -0.452 175.615 176.300 -0.389 0.000 1.004 72 R CA -1.057 54.813 56.100 -0.384 0.000 0.895 72 R CB 2.052 32.224 30.300 -0.214 0.000 1.191 72 R HN 0.421 nan 8.270 nan 0.000 0.444 73 K N 1.652 121.827 120.400 -0.375 0.000 3.077 73 K HA -0.241 4.079 4.320 0.000 0.000 0.264 73 K C 0.038 176.492 176.600 -0.243 0.000 1.008 73 K CA 1.384 57.519 56.287 -0.252 0.000 0.740 73 K CB -1.700 30.711 32.500 -0.149 0.000 1.273 73 K HN 1.022 nan 8.250 nan 0.000 0.477 74 K N -2.635 117.506 120.400 -0.432 0.000 3.472 74 K HA -0.251 4.069 4.320 0.000 0.000 0.315 74 K C 0.108 176.758 176.600 0.084 0.000 1.320 74 K CA 2.153 58.344 56.287 -0.160 0.000 0.962 74 K CB -0.562 31.936 32.500 -0.003 0.000 1.251 74 K HN 0.674 nan 8.250 nan 0.000 0.443 75 K N -0.530 119.864 120.400 -0.010 0.000 2.349 75 K HA 0.542 4.862 4.320 0.000 0.000 0.243 75 K C -0.665 176.018 176.600 0.139 0.000 1.058 75 K CA -0.774 55.582 56.287 0.115 0.000 0.871 75 K CB 1.987 34.522 32.500 0.058 0.000 1.337 75 K HN 0.008 nan 8.250 nan 0.000 0.469 76 c N 1.147 119.824 118.600 0.129 0.000 2.264 76 c HA 0.308 4.878 4.570 0.000 0.000 0.324 76 c C 0.004 174.017 174.090 -0.128 0.000 1.267 76 c CA -0.857 55.464 56.329 -0.013 0.000 1.618 76 c CB -0.355 42.113 42.510 -0.070 0.000 2.278 76 c HN 0.728 nan 8.230 nan 0.000 0.499 77 D N 0.507 120.799 120.400 -0.181 0.000 2.264 77 D HA 0.388 5.028 4.640 0.000 0.000 0.249 77 D C -1.265 174.872 176.300 -0.271 0.000 1.070 77 D CA -0.093 53.848 54.000 -0.098 0.000 0.912 77 D CB 0.577 41.346 40.800 -0.050 0.000 1.193 77 D HN 0.582 nan 8.370 nan 0.000 0.427 78 Y N 2.756 123.110 120.300 0.090 0.000 2.464 78 Y HA 0.213 4.763 4.550 0.000 0.000 0.326 78 Y C -0.619 175.370 175.900 0.149 0.000 0.969 78 Y CA -0.975 57.180 58.100 0.091 0.000 1.270 78 Y CB 0.853 39.337 38.460 0.040 0.000 1.103 78 Y HN 0.412 nan 8.280 nan 0.000 0.491 79 W N 7.346 128.655 121.300 0.016 0.000 2.416 79 W HA 0.537 5.197 4.660 0.000 0.000 0.318 79 W C -1.469 175.039 176.519 -0.017 0.000 1.150 79 W CA -0.568 56.767 57.345 -0.017 0.000 1.392 79 W CB 0.406 29.815 29.460 -0.085 0.000 1.311 79 W HN 0.446 nan 8.180 nan 0.000 0.436 80 I N 8.691 128.995 120.570 -0.445 0.000 2.404 80 I HA 0.476 4.646 4.170 0.000 0.000 0.293 80 I C 0.242 176.023 176.117 -0.560 0.000 0.992 80 I CA -0.671 60.390 61.300 -0.399 0.000 1.149 80 I CB 1.620 39.484 38.000 -0.226 0.000 1.315 80 I HN 0.348 nan 8.210 nan 0.000 0.446 81 R N 2.955 123.185 120.500 -0.451 0.000 2.733 81 R HA 0.538 4.878 4.340 0.000 0.000 0.272 81 R C -1.746 174.363 176.300 -0.319 0.000 1.029 81 R CA -0.708 55.188 56.100 -0.339 0.000 0.888 81 R CB 1.134 31.197 30.300 -0.396 0.000 1.251 81 R HN 0.412 nan 8.270 nan 0.000 0.464 82 T N 1.722 116.192 114.554 -0.140 0.000 2.779 82 T HA 0.522 4.873 4.350 0.000 0.000 0.280 82 T C -0.529 174.285 174.700 0.190 0.000 0.987 82 T CA -0.296 61.781 62.100 -0.038 0.000 0.966 82 T CB 0.433 69.329 68.868 0.046 0.000 0.933 82 T HN 0.317 nan 8.240 nan 0.000 0.442 83 F N 2.523 122.532 119.950 0.097 0.000 2.391 83 F HA 0.423 4.950 4.527 0.000 0.000 0.359 83 F C 0.300 176.277 175.800 0.295 0.000 1.122 83 F CA -1.148 56.956 58.000 0.174 0.000 1.120 83 F CB 1.096 40.125 39.000 0.048 0.000 1.142 83 F HN 0.161 nan 8.300 nan 0.000 0.483 84 V N 5.125 125.337 119.914 0.497 0.000 2.465 84 V HA 0.215 4.335 4.120 0.000 0.000 0.279 84 V C -2.136 174.228 176.094 0.451 0.000 1.045 84 V CA -2.309 60.224 62.300 0.388 0.000 0.938 84 V CB 1.171 33.139 31.823 0.242 0.000 0.986 84 V HN 0.500 nan 8.190 nan 0.000 0.467 85 P HA 0.107 nan 4.420 nan 0.000 0.261 85 P C 0.466 177.750 177.300 -0.026 0.000 1.183 85 P CA 0.641 63.809 63.100 0.114 0.000 0.761 85 P CB 0.475 32.227 31.700 0.087 0.000 0.785 86 G N 1.662 110.337 108.800 -0.209 0.000 2.582 86 G HA2 0.180 4.140 3.960 0.000 0.000 0.232 86 G HA3 0.180 4.140 3.960 0.000 0.000 0.232 86 G C 1.255 176.082 174.900 -0.120 0.000 1.458 86 G CA 0.129 45.150 45.100 -0.132 0.000 1.062 86 G HN 0.437 nan 8.290 nan 0.000 0.566 87 S N -1.084 114.555 115.700 -0.102 0.000 2.399 87 S HA -0.030 4.440 4.470 0.000 0.000 0.231 87 S C 0.929 175.474 174.600 -0.091 0.000 1.022 87 S CA 1.532 59.686 58.200 -0.076 0.000 0.983 87 S CB -0.434 62.729 63.200 -0.062 0.000 0.803 87 S HN 0.798 nan 8.310 nan 0.000 0.480 88 Q N 0.030 119.747 119.800 -0.138 0.000 2.456 88 Q HA 0.639 4.979 4.340 0.000 0.000 0.283 88 Q C -3.486 172.391 176.000 -0.204 0.000 1.084 88 Q CA -2.877 52.848 55.803 -0.130 0.000 0.801 88 Q CB 0.939 29.615 28.738 -0.103 0.000 1.434 88 Q HN -0.031 nan 8.270 nan 0.000 0.419 89 P HA 0.102 nan 4.420 nan 0.000 0.268 89 P C 0.466 177.587 177.300 -0.298 0.000 1.204 89 P CA 1.405 64.435 63.100 -0.116 0.000 0.768 89 P CB 0.436 32.192 31.700 0.094 0.000 0.842 90 G N 1.001 109.337 108.800 -0.774 0.000 2.157 90 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 90 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 90 G C -0.044 174.338 174.900 -0.864 0.000 0.979 90 G CA -0.069 44.236 45.100 -1.326 0.000 0.650 90 G HN 0.626 nan 8.290 nan 0.000 0.529 91 E N -0.702 118.919 120.200 -0.964 0.000 2.248 91 E HA 0.748 5.098 4.350 0.000 0.000 0.267 91 E C -0.852 175.216 176.600 -0.887 0.000 0.877 91 E CA -0.946 55.075 56.400 -0.632 0.000 0.759 91 E CB 1.250 30.738 29.700 -0.353 0.000 1.182 91 E HN 0.095 nan 8.360 nan 0.000 0.418 92 F N 0.459 120.344 119.950 -0.108 0.000 2.643 92 F HA 0.501 5.028 4.527 0.000 0.000 0.314 92 F C 0.239 176.034 175.800 -0.008 0.000 1.096 92 F CA -0.720 57.266 58.000 -0.023 0.000 0.953 92 F CB 2.301 41.310 39.000 0.014 0.000 1.345 92 F HN 0.267 nan 8.300 nan 0.000 0.468 93 T N 0.769 115.489 114.554 0.277 0.000 2.907 93 T HA 0.626 4.976 4.350 0.000 0.000 0.290 93 T C -1.799 173.072 174.700 0.285 0.000 1.066 93 T CA -0.580 61.665 62.100 0.242 0.000 1.012 93 T CB 1.340 70.314 68.868 0.178 0.000 1.184 93 T HN 0.529 nan 8.240 nan 0.000 0.522 94 L N 2.923 124.296 121.223 0.251 0.000 2.281 94 L HA 0.675 5.015 4.340 0.000 0.000 0.285 94 L C 0.762 177.731 176.870 0.165 0.000 1.074 94 L CA 0.144 55.078 54.840 0.158 0.000 0.817 94 L CB 0.308 42.285 42.059 -0.137 0.000 1.168 94 L HN 0.754 nan 8.230 nan 0.000 0.434 95 G N 3.094 112.004 108.800 0.185 0.000 2.483 95 G HA2 0.160 4.120 3.960 0.000 0.000 0.248 95 G HA3 0.160 4.120 3.960 0.000 0.000 0.248 95 G C 0.257 175.260 174.900 0.172 0.000 1.248 95 G CA -0.156 45.039 45.100 0.158 0.000 0.838 95 G HN 0.975 nan 8.290 nan 0.000 0.566 96 N N 0.174 118.955 118.700 0.136 0.000 2.714 96 N HA -0.203 4.537 4.740 0.000 0.000 0.253 96 N C 1.056 176.691 175.510 0.209 0.000 1.024 96 N CA 0.749 53.868 53.050 0.116 0.000 0.726 96 N CB -1.104 37.410 38.487 0.044 0.000 0.908 96 N HN 0.571 nan 8.380 nan 0.000 0.542 97 I N -0.334 120.369 120.570 0.221 0.000 2.454 97 I HA -0.252 3.918 4.170 0.000 0.000 0.254 97 I C 2.208 178.485 176.117 0.266 0.000 1.156 97 I CA 2.051 63.526 61.300 0.291 0.000 1.433 97 I CB -0.191 37.922 38.000 0.189 0.000 1.082 97 I HN 0.532 nan 8.210 nan 0.000 0.432 98 K N 0.365 120.849 120.400 0.141 0.000 2.209 98 K HA -0.155 4.165 4.320 0.000 0.000 0.204 98 K C 1.943 178.559 176.600 0.026 0.000 1.048 98 K CA 1.580 57.916 56.287 0.082 0.000 0.940 98 K CB -1.402 31.126 32.500 0.048 0.000 0.729 98 K HN 0.693 nan 8.250 nan 0.000 0.451 99 S N -0.824 114.835 115.700 -0.069 0.000 2.607 99 S HA 0.067 4.537 4.470 0.000 0.000 0.224 99 S C 0.195 174.561 174.600 -0.389 0.000 0.969 99 S CA -0.169 57.874 58.200 -0.262 0.000 0.927 99 S CB -0.594 62.360 63.200 -0.411 0.000 0.772 99 S HN 0.531 nan 8.310 nan 0.000 0.533 100 Y N 2.453 122.770 120.300 0.029 0.000 2.491 100 Y HA 0.509 5.059 4.550 0.000 0.000 0.334 100 Y C -2.695 173.247 175.900 0.070 0.000 0.969 100 Y CA -2.940 55.195 58.100 0.059 0.000 1.241 100 Y CB 0.503 39.007 38.460 0.073 0.000 1.105 100 Y HN 0.095 nan 8.280 nan 0.000 0.503 101 P HA 0.121 nan 4.420 nan 0.000 0.262 101 P C 0.962 178.345 177.300 0.138 0.000 1.199 101 P CA 1.145 64.317 63.100 0.120 0.000 0.763 101 P CB 0.781 32.532 31.700 0.085 0.000 0.790 102 G N 2.106 110.981 108.800 0.124 0.000 2.254 102 G HA2 -0.221 3.739 3.960 0.000 0.000 0.225 102 G HA3 -0.221 3.739 3.960 0.000 0.000 0.225 102 G C -0.244 174.741 174.900 0.142 0.000 1.003 102 G CA -0.557 44.616 45.100 0.122 0.000 0.622 102 G HN 0.461 nan 8.290 nan 0.000 0.507 103 L N 2.474 123.799 121.223 0.171 0.000 2.361 103 L HA 0.534 4.875 4.340 0.000 0.000 0.278 103 L C 1.841 178.806 176.870 0.158 0.000 1.113 103 L CA 1.496 56.446 54.840 0.182 0.000 0.849 103 L CB 1.475 43.657 42.059 0.206 0.000 1.155 103 L HN 0.411 nan 8.230 nan 0.000 0.452 104 T N -2.638 112.002 114.554 0.145 0.000 2.969 104 T HA 0.270 4.620 4.350 0.000 0.000 0.250 104 T C 0.461 175.236 174.700 0.125 0.000 1.021 104 T CA 0.388 62.559 62.100 0.119 0.000 1.003 104 T CB 0.218 69.142 68.868 0.094 0.000 1.040 104 T HN 0.542 nan 8.240 nan 0.000 0.492 105 S N -0.349 115.442 115.700 0.152 0.000 2.547 105 S HA 0.665 5.135 4.470 0.000 0.000 0.270 105 S C -2.040 172.698 174.600 0.229 0.000 1.150 105 S CA -0.965 57.330 58.200 0.159 0.000 0.850 105 S CB 2.005 65.269 63.200 0.108 0.000 1.118 105 S HN 0.330 nan 8.310 nan 0.000 0.461 106 Y N 1.025 121.372 120.300 0.077 0.000 2.390 106 Y HA 0.684 5.234 4.550 0.000 0.000 0.324 106 Y C -2.065 173.873 175.900 0.062 0.000 1.151 106 Y CA -0.769 57.376 58.100 0.075 0.000 1.053 106 Y CB 1.486 39.984 38.460 0.063 0.000 1.277 106 Y HN 0.989 nan 8.280 nan 0.000 0.432 107 L N 6.395 127.532 121.223 -0.144 0.000 2.386 107 L HA 0.900 5.240 4.340 0.000 0.000 0.271 107 L C -1.771 175.019 176.870 -0.133 0.000 0.993 107 L CA -0.823 53.994 54.840 -0.038 0.000 0.819 107 L CB 2.101 44.166 42.059 0.011 0.000 1.294 107 L HN 0.389 nan 8.230 nan 0.000 0.414 108 V N 4.838 124.706 119.914 -0.076 0.000 2.531 108 V HA 0.626 4.746 4.120 0.000 0.000 0.301 108 V C -0.527 175.503 176.094 -0.107 0.000 1.034 108 V CA -0.660 61.510 62.300 -0.217 0.000 0.865 108 V CB 1.727 33.336 31.823 -0.357 0.000 0.995 108 V HN 0.768 nan 8.190 nan 0.000 0.424 109 R N 3.442 123.859 120.500 -0.139 0.000 2.473 109 R HA 0.601 4.941 4.340 0.000 0.000 0.303 109 R C -1.440 174.755 176.300 -0.176 0.000 1.002 109 R CA -0.487 55.541 56.100 -0.120 0.000 0.884 109 R CB 1.884 32.154 30.300 -0.050 0.000 1.173 109 R HN 0.560 nan 8.270 nan 0.000 0.464 110 V N 6.229 125.988 119.914 -0.259 0.000 2.403 110 V HA -0.016 4.104 4.120 0.000 0.000 0.265 110 V C 1.354 177.331 176.094 -0.194 0.000 1.034 110 V CA 0.116 62.247 62.300 -0.283 0.000 1.036 110 V CB 0.999 32.541 31.823 -0.468 0.000 1.032 110 V HN 0.715 nan 8.190 nan 0.000 0.478 111 V N 3.987 123.811 119.914 -0.151 0.000 2.283 111 V HA -0.003 4.117 4.120 0.000 0.000 0.243 111 V C 0.953 176.951 176.094 -0.161 0.000 1.039 111 V CA 1.683 63.881 62.300 -0.171 0.000 1.016 111 V CB 0.029 31.695 31.823 -0.263 0.000 0.650 111 V HN 0.971 nan 8.190 nan 0.000 0.449 112 S N -1.904 113.718 115.700 -0.130 0.000 2.537 112 S HA 0.633 5.103 4.470 0.000 0.000 0.271 112 S C -0.778 173.785 174.600 -0.062 0.000 1.148 112 S CA -0.309 57.844 58.200 -0.078 0.000 0.868 112 S CB 2.446 65.612 63.200 -0.058 0.000 1.115 112 S HN 0.257 nan 8.310 nan 0.000 0.461 113 T N 0.799 115.266 114.554 -0.144 0.000 2.957 113 T HA 0.478 4.828 4.350 0.000 0.000 0.336 113 T C -0.787 173.616 174.700 -0.494 0.000 1.462 113 T CA -0.412 61.505 62.100 -0.304 0.000 1.073 113 T CB 1.239 69.954 68.868 -0.256 0.000 1.319 113 T HN 0.859 nan 8.240 nan 0.000 0.485 114 N N 2.125 120.505 118.700 -0.534 0.000 2.203 114 N HA 0.107 4.847 4.740 0.000 0.000 0.207 114 N C 0.535 176.046 175.510 0.002 0.000 1.130 114 N CA 0.058 52.947 53.050 -0.267 0.000 0.861 114 N CB -0.548 37.816 38.487 -0.206 0.000 1.005 114 N HN 0.791 nan 8.380 nan 0.000 0.507 115 Y N -0.546 119.851 120.300 0.162 0.000 3.707 115 Y HA -0.368 4.182 4.550 0.000 0.000 0.395 115 Y C 1.021 176.979 175.900 0.096 0.000 1.233 115 Y CA 1.641 59.890 58.100 0.248 0.000 2.151 115 Y CB -2.047 36.494 38.460 0.135 0.000 0.880 115 Y HN 0.549 nan 8.280 nan 0.000 0.464 116 N N -1.514 117.279 118.700 0.155 0.000 2.181 116 N HA 0.455 5.195 4.740 0.000 0.000 0.207 116 N C 1.127 176.641 175.510 0.006 0.000 1.182 116 N CA 1.020 54.079 53.050 0.014 0.000 0.893 116 N CB 0.057 38.560 38.487 0.027 0.000 1.032 116 N HN 0.567 nan 8.380 nan 0.000 0.513 117 Q N -0.102 119.753 119.800 0.092 0.000 2.577 117 Q HA 0.287 4.627 4.340 0.000 0.000 0.242 117 Q C 0.131 176.365 176.000 0.390 0.000 0.818 117 Q CA 1.037 56.946 55.803 0.176 0.000 0.962 117 Q CB -0.143 28.717 28.738 0.204 0.000 1.272 117 Q HN 0.832 nan 8.270 nan 0.000 0.593 118 H N -3.430 115.876 119.070 0.393 0.000 2.990 118 H HA 0.894 5.450 4.556 0.000 0.000 0.343 118 H C -1.012 174.398 175.328 0.137 0.000 1.270 118 H CA -1.029 55.218 56.048 0.332 0.000 1.118 118 H CB 1.566 31.428 29.762 0.167 0.000 1.861 118 H HN 0.697 nan 8.280 nan 0.000 0.544 119 A N 1.734 124.650 122.820 0.161 0.000 2.594 119 A HA 0.552 4.872 4.320 0.000 0.000 0.296 119 A C -1.535 176.023 177.584 -0.044 0.000 1.056 119 A CA -0.867 51.132 52.037 -0.063 0.000 0.693 119 A CB 1.410 20.120 19.000 -0.484 0.000 1.278 119 A HN 0.637 nan 8.150 nan 0.000 0.408 120 M N 2.225 121.798 119.600 -0.045 0.000 2.243 120 M HA 0.535 5.015 4.480 0.000 0.000 0.324 120 M C -1.264 174.975 176.300 -0.102 0.000 1.031 120 M CA -0.708 54.559 55.300 -0.055 0.000 0.949 120 M CB 1.898 34.498 32.600 0.000 0.000 1.615 120 M HN 0.448 nan 8.290 nan 0.000 0.430 121 V N 3.749 123.580 119.914 -0.137 0.000 2.588 121 V HA 0.466 4.586 4.120 0.000 0.000 0.304 121 V C -1.119 174.881 176.094 -0.156 0.000 1.042 121 V CA -0.755 61.408 62.300 -0.228 0.000 0.877 121 V CB 2.188 33.788 31.823 -0.371 0.000 0.996 121 V HN 0.714 nan 8.190 nan 0.000 0.425 122 F N 5.289 125.043 119.950 -0.327 0.000 2.420 122 F HA 0.787 5.314 4.527 0.000 0.000 0.342 122 F C -1.009 174.516 175.800 -0.458 0.000 1.113 122 F CA -0.611 57.292 58.000 -0.161 0.000 1.059 122 F CB 0.909 39.909 39.000 -0.001 0.000 1.128 122 F HN 0.357 nan 8.300 nan 0.000 0.475 123 F N 4.785 124.334 119.950 -0.669 0.000 2.520 123 F HA 0.515 5.042 4.527 0.000 0.000 0.322 123 F C -0.502 174.803 175.800 -0.824 0.000 1.103 123 F CA -0.930 56.725 58.000 -0.576 0.000 0.926 123 F CB 2.075 40.885 39.000 -0.317 0.000 1.154 123 F HN 0.332 nan 8.300 nan 0.000 0.453 124 K N 3.509 123.663 120.400 -0.410 0.000 2.507 124 K HA 0.489 4.809 4.320 0.000 0.000 0.251 124 K C -1.573 174.852 176.600 -0.292 0.000 0.943 124 K CA -0.800 55.349 56.287 -0.229 0.000 0.794 124 K CB 1.617 34.125 32.500 0.014 0.000 1.188 124 K HN 0.758 nan 8.250 nan 0.000 0.428 125 K N 1.423 121.747 120.400 -0.126 0.000 2.422 125 K HA 0.471 4.791 4.320 0.000 0.000 0.251 125 K C -1.363 175.326 176.600 0.150 0.000 0.933 125 K CA -0.972 55.310 56.287 -0.008 0.000 0.798 125 K CB 2.136 34.691 32.500 0.092 0.000 1.238 125 K HN 0.167 nan 8.250 nan 0.000 0.428 126 V N 2.104 122.111 119.914 0.154 0.000 2.311 126 V HA 0.338 4.458 4.120 0.000 0.000 0.275 126 V C -0.732 175.475 176.094 0.188 0.000 1.022 126 V CA -0.504 61.883 62.300 0.145 0.000 0.830 126 V CB 0.892 32.770 31.823 0.092 0.000 1.012 126 V HN 0.860 nan 8.190 nan 0.000 0.452 127 S N 3.323 119.170 115.700 0.245 0.000 2.532 127 S HA 0.414 4.884 4.470 0.000 0.000 0.299 127 S C 0.045 174.773 174.600 0.214 0.000 1.105 127 S CA -0.188 58.157 58.200 0.241 0.000 1.018 127 S CB 1.785 65.147 63.200 0.269 0.000 1.021 127 S HN 0.819 nan 8.310 nan 0.000 0.483 128 Q N 3.615 123.505 119.800 0.150 0.000 2.434 128 Q HA -0.191 4.149 4.340 0.000 0.000 0.299 128 Q C 0.566 176.615 176.000 0.081 0.000 1.286 128 Q CA 1.083 56.953 55.803 0.111 0.000 0.872 128 Q CB -2.778 26.029 28.738 0.115 0.000 1.193 128 Q HN 1.000 nan 8.270 nan 0.000 0.466 129 N N -2.766 115.977 118.700 0.072 0.000 2.900 129 N HA -0.204 4.536 4.740 0.000 0.000 0.240 129 N C -0.107 175.401 175.510 -0.004 0.000 0.953 129 N CA 1.801 54.873 53.050 0.036 0.000 0.950 129 N CB -0.607 37.896 38.487 0.026 0.000 1.102 129 N HN 0.715 nan 8.380 nan 0.000 0.593 130 R N 1.436 121.924 120.500 -0.021 0.000 2.312 130 R HA 0.315 4.655 4.340 0.000 0.000 0.311 130 R C 0.253 176.398 176.300 -0.259 0.000 1.004 130 R CA -0.381 55.604 56.100 -0.190 0.000 0.902 130 R CB 1.395 31.513 30.300 -0.304 0.000 1.073 130 R HN 0.154 nan 8.270 nan 0.000 0.457 131 E N 3.557 123.603 120.200 -0.257 0.000 2.001 131 E HA 0.098 4.448 4.350 0.000 0.000 0.279 131 E C -1.091 175.409 176.600 -0.166 0.000 1.045 131 E CA -0.328 55.996 56.400 -0.127 0.000 0.833 131 E CB 0.385 30.060 29.700 -0.042 0.000 1.077 131 E HN 0.396 nan 8.360 nan 0.000 0.397 132 Y N 3.819 124.156 120.300 0.063 0.000 2.320 132 Y HA 0.402 4.952 4.550 0.000 0.000 0.324 132 Y C 0.002 175.953 175.900 0.085 0.000 1.190 132 Y CA -0.704 57.420 58.100 0.040 0.000 1.215 132 Y CB 0.848 39.294 38.460 -0.022 0.000 1.221 132 Y HN 0.408 nan 8.280 nan 0.000 0.486 133 F N -0.215 119.756 119.950 0.035 0.000 2.643 133 F HA 0.982 5.509 4.527 0.000 0.000 0.314 133 F C -1.365 174.357 175.800 -0.130 0.000 1.096 133 F CA -1.543 56.366 58.000 -0.151 0.000 0.953 133 F CB 1.316 40.217 39.000 -0.165 0.000 1.345 133 F HN 0.571 nan 8.300 nan 0.000 0.468 134 A N 1.920 124.613 122.820 -0.211 0.000 2.604 134 A HA 0.809 5.129 4.320 0.000 0.000 0.295 134 A C -2.154 175.482 177.584 0.086 0.000 1.067 134 A CA -0.717 51.244 52.037 -0.128 0.000 0.683 134 A CB 1.375 20.326 19.000 -0.082 0.000 1.281 134 A HN 0.771 nan 8.150 nan 0.000 0.407 135 I N 0.875 121.574 120.570 0.215 0.000 2.545 135 I HA 0.611 4.781 4.170 0.000 0.000 0.292 135 I C 0.291 176.653 176.117 0.409 0.000 1.040 135 I CA -0.284 61.256 61.300 0.400 0.000 1.068 135 I CB 2.425 40.733 38.000 0.514 0.000 1.251 135 I HN 0.700 nan 8.210 nan 0.000 0.424 136 T N 3.174 117.880 114.554 0.253 0.000 2.807 136 T HA 0.684 5.034 4.350 0.000 0.000 0.279 136 T C -0.682 173.819 174.700 -0.332 0.000 0.993 136 T CA -0.723 61.332 62.100 -0.075 0.000 0.970 136 T CB 1.431 70.168 68.868 -0.218 0.000 0.950 136 T HN 0.424 nan 8.240 nan 0.000 0.441 137 L N 4.643 125.476 121.223 -0.649 0.000 2.282 137 L HA 0.440 4.780 4.340 0.000 0.000 0.287 137 L C -1.326 175.447 176.870 -0.162 0.000 1.075 137 L CA -0.633 53.884 54.840 -0.537 0.000 0.839 137 L CB -0.678 40.847 42.059 -0.891 0.000 1.219 137 L HN 0.637 nan 8.230 nan 0.000 0.434 138 Y N 3.196 123.442 120.300 -0.091 0.000 2.299 138 Y HA 0.654 5.204 4.550 0.000 0.000 0.326 138 Y C 0.950 176.983 175.900 0.221 0.000 1.164 138 Y CA -0.931 57.172 58.100 0.005 0.000 1.234 138 Y CB 1.589 39.856 38.460 -0.322 0.000 1.219 138 Y HN 0.650 nan 8.280 nan 0.000 0.497 139 G N 2.799 111.935 108.800 0.559 0.000 2.542 139 G HA2 0.371 4.331 3.960 0.000 0.000 0.311 139 G HA3 0.371 4.331 3.960 0.000 0.000 0.311 139 G C 0.306 175.505 174.900 0.498 0.000 1.298 139 G CA -0.755 44.648 45.100 0.505 0.000 0.973 139 G HN 0.461 nan 8.290 nan 0.000 0.487 140 R N -0.079 120.586 120.500 0.275 0.000 2.115 140 R HA 0.006 4.346 4.340 0.000 0.000 0.226 140 R C 1.578 177.996 176.300 0.196 0.000 1.100 140 R CA 1.218 57.312 56.100 -0.009 0.000 0.980 140 R CB -0.400 29.781 30.300 -0.198 0.000 0.875 140 R HN 0.696 nan 8.270 nan 0.000 0.445 141 T N -2.503 112.145 114.554 0.157 0.000 2.948 141 T HA 0.332 4.683 4.350 0.000 0.000 0.285 141 T C 0.864 175.493 174.700 -0.118 0.000 1.019 141 T CA -0.836 61.269 62.100 0.009 0.000 1.013 141 T CB 2.037 70.889 68.868 -0.026 0.000 1.117 141 T HN -0.123 nan 8.240 nan 0.000 0.533 142 K N -0.115 120.033 120.400 -0.420 0.000 2.365 142 K HA 0.102 4.422 4.320 0.000 0.000 0.199 142 K C 0.345 176.869 176.600 -0.127 0.000 1.045 142 K CA 0.536 56.589 56.287 -0.390 0.000 0.962 142 K CB 0.218 32.437 32.500 -0.469 0.000 0.759 142 K HN 0.506 nan 8.250 nan 0.000 0.469 143 E N 0.531 120.683 120.200 -0.080 0.000 2.238 143 E HA 0.510 4.860 4.350 0.000 0.000 0.267 143 E C -0.702 175.904 176.600 0.009 0.000 0.887 143 E CA -0.659 55.723 56.400 -0.031 0.000 0.769 143 E CB 2.293 31.968 29.700 -0.043 0.000 1.187 143 E HN 0.107 nan 8.360 nan 0.000 0.416 144 L N 0.624 121.857 121.223 0.017 0.000 2.327 144 L HA 0.627 4.967 4.340 0.000 0.000 0.258 144 L C 0.676 177.546 176.870 0.001 0.000 1.024 144 L CA -1.227 53.633 54.840 0.033 0.000 0.825 144 L CB 2.526 44.622 42.059 0.062 0.000 1.386 144 L HN 0.765 nan 8.230 nan 0.000 0.417 145 T N -2.547 112.009 114.554 0.003 0.000 2.903 145 T HA 0.006 4.356 4.350 0.000 0.000 0.314 145 T C 1.233 175.916 174.700 -0.027 0.000 1.078 145 T CA -0.005 62.088 62.100 -0.012 0.000 1.114 145 T CB 1.045 69.911 68.868 -0.004 0.000 0.987 145 T HN 0.777 nan 8.240 nan 0.000 0.548 146 S N 0.543 116.219 115.700 -0.039 0.000 2.419 146 S HA -0.195 4.275 4.470 0.000 0.000 0.233 146 S C 1.758 176.345 174.600 -0.021 0.000 1.016 146 S CA 1.145 59.312 58.200 -0.055 0.000 0.974 146 S CB -0.703 62.463 63.200 -0.057 0.000 0.786 146 S HN 0.881 nan 8.310 nan 0.000 0.492 147 E N 1.270 121.465 120.200 -0.009 0.000 2.038 147 E HA -0.147 4.203 4.350 0.000 0.000 0.195 147 E C 2.051 178.659 176.600 0.012 0.000 1.000 147 E CA 1.548 57.950 56.400 0.003 0.000 0.803 147 E CB -0.300 29.399 29.700 -0.003 0.000 0.750 147 E HN 0.629 nan 8.360 nan 0.000 0.448 148 L N 0.510 121.725 121.223 -0.012 0.000 2.083 148 L HA -0.187 4.153 4.340 0.000 0.000 0.209 148 L C 2.662 179.590 176.870 0.097 0.000 1.083 148 L CA 1.251 56.074 54.840 -0.028 0.000 0.752 148 L CB -0.299 41.691 42.059 -0.115 0.000 0.899 148 L HN 0.079 nan 8.230 nan 0.000 0.433 149 K N -0.346 120.123 120.400 0.115 0.000 2.057 149 K HA -0.153 4.167 4.320 0.000 0.000 0.207 149 K C 2.176 178.980 176.600 0.340 0.000 1.049 149 K CA 1.572 58.019 56.287 0.267 0.000 0.931 149 K CB -0.132 32.354 32.500 -0.023 0.000 0.714 149 K HN 0.153 nan 8.250 nan 0.000 0.440 150 E N 0.774 121.074 120.200 0.165 0.000 2.110 150 E HA -0.173 4.177 4.350 0.000 0.000 0.193 150 E C 1.705 178.401 176.600 0.159 0.000 0.988 150 E CA 1.306 57.795 56.400 0.148 0.000 0.804 150 E CB -0.532 29.212 29.700 0.073 0.000 0.745 150 E HN 0.381 nan 8.360 nan 0.000 0.458 151 N N -0.222 118.567 118.700 0.147 0.000 2.120 151 N HA -0.113 4.627 4.740 0.000 0.000 0.188 151 N C 1.505 177.150 175.510 0.224 0.000 1.024 151 N CA 1.519 54.653 53.050 0.139 0.000 0.852 151 N CB -0.393 38.141 38.487 0.079 0.000 1.003 151 N HN 0.395 nan 8.380 nan 0.000 0.424 152 F N 0.623 120.660 119.950 0.145 0.000 2.134 152 F HA -0.054 4.473 4.527 0.000 0.000 0.299 152 F C 1.911 177.839 175.800 0.215 0.000 1.097 152 F CA 1.190 59.308 58.000 0.197 0.000 1.264 152 F CB -0.173 38.942 39.000 0.191 0.000 1.001 152 F HN 0.044 nan 8.300 nan 0.000 0.479 153 I N 0.476 121.085 120.570 0.065 0.000 2.163 153 I HA -0.308 3.862 4.170 0.000 0.000 0.243 153 I C 2.546 178.632 176.117 -0.052 0.000 1.085 153 I CA 1.427 62.694 61.300 -0.055 0.000 1.347 153 I CB -0.517 37.573 38.000 0.151 0.000 1.044 153 I HN 0.107 nan 8.210 nan 0.000 0.408 154 R N -0.206 120.320 120.500 0.045 0.000 2.096 154 R HA -0.186 4.154 4.340 0.000 0.000 0.235 154 R C 2.326 178.668 176.300 0.070 0.000 1.127 154 R CA 1.515 57.647 56.100 0.052 0.000 0.968 154 R CB -0.440 29.907 30.300 0.078 0.000 0.861 154 R HN 0.272 nan 8.270 nan 0.000 0.440 155 F N 1.388 121.299 119.950 -0.065 0.000 2.163 155 F HA -0.098 4.429 4.527 0.000 0.000 0.297 155 F C 2.213 177.962 175.800 -0.086 0.000 1.094 155 F CA 1.226 59.193 58.000 -0.055 0.000 1.290 155 F CB -0.267 38.728 39.000 -0.008 0.000 1.017 155 F HN -0.166 nan 8.300 nan 0.000 0.483 156 S N 0.333 115.859 115.700 -0.290 0.000 2.368 156 S HA -0.193 4.277 4.470 0.000 0.000 0.225 156 S C 1.953 176.419 174.600 -0.223 0.000 1.030 156 S CA 1.430 59.419 58.200 -0.350 0.000 0.999 156 S CB -0.302 62.613 63.200 -0.474 0.000 0.844 156 S HN 0.375 nan 8.310 nan 0.000 0.459 157 K N 1.341 121.644 120.400 -0.162 0.000 2.148 157 K HA -0.041 4.279 4.320 0.000 0.000 0.204 157 K C 2.464 179.000 176.600 -0.106 0.000 1.050 157 K CA 1.359 57.587 56.287 -0.098 0.000 0.942 157 K CB -0.239 32.228 32.500 -0.055 0.000 0.724 157 K HN 0.469 nan 8.250 nan 0.000 0.446 158 S N 0.865 116.484 115.700 -0.135 0.000 2.474 158 S HA -0.065 4.405 4.470 0.000 0.000 0.235 158 S C 1.590 176.071 174.600 -0.198 0.000 0.997 158 S CA 0.773 58.893 58.200 -0.134 0.000 0.949 158 S CB -0.248 62.900 63.200 -0.087 0.000 0.766 158 S HN 0.223 nan 8.310 nan 0.000 0.517 159 L N 0.653 121.719 121.223 -0.261 0.000 2.653 159 L HA 0.410 4.750 4.340 0.000 0.000 0.231 159 L C 1.736 178.537 176.870 -0.114 0.000 1.153 159 L CA 0.279 54.971 54.840 -0.246 0.000 0.933 159 L CB -0.276 41.609 42.059 -0.289 0.000 1.175 159 L HN 0.587 nan 8.230 nan 0.000 0.473 160 G N 0.306 109.061 108.800 -0.076 0.000 2.176 160 G HA2 -0.236 3.724 3.960 0.000 0.000 0.232 160 G HA3 -0.236 3.724 3.960 0.000 0.000 0.232 160 G C 0.153 175.043 174.900 -0.016 0.000 0.986 160 G CA -0.487 44.591 45.100 -0.037 0.000 0.643 160 G HN 0.180 nan 8.290 nan 0.000 0.522 161 L N 3.086 124.305 121.223 -0.007 0.000 2.313 161 L HA 0.394 4.734 4.340 0.000 0.000 0.282 161 L C -1.302 175.542 176.870 -0.044 0.000 1.092 161 L CA -1.927 52.880 54.840 -0.054 0.000 0.831 161 L CB 0.900 42.927 42.059 -0.054 0.000 1.159 161 L HN 0.021 nan 8.230 nan 0.000 0.442 162 P HA 0.056 nan 4.420 nan 0.000 0.274 162 P C 0.022 177.359 177.300 0.062 0.000 1.256 162 P CA -0.525 62.592 63.100 0.028 0.000 0.795 162 P CB 0.622 32.356 31.700 0.057 0.000 1.038 163 E N 1.003 121.233 120.200 0.050 0.000 2.347 163 E HA -0.168 4.182 4.350 0.000 0.000 0.196 163 E C 1.052 177.686 176.600 0.056 0.000 1.008 163 E CA 0.609 57.039 56.400 0.050 0.000 0.852 163 E CB -0.657 29.079 29.700 0.059 0.000 0.783 163 E HN 0.351 nan 8.360 nan 0.000 0.505 164 N N 1.100 119.837 118.700 0.061 0.000 2.512 164 N HA -0.186 4.554 4.740 0.000 0.000 0.183 164 N C 0.771 176.236 175.510 -0.076 0.000 1.073 164 N CA 0.823 53.877 53.050 0.008 0.000 0.911 164 N CB -0.507 37.980 38.487 -0.000 0.000 0.964 164 N HN 0.382 nan 8.380 nan 0.000 0.447 165 H N -0.075 118.972 119.070 -0.039 0.000 2.519 165 H HA 0.354 4.910 4.556 0.000 0.000 0.289 165 H C -0.162 175.115 175.328 -0.085 0.000 1.040 165 H CA -0.122 55.886 56.048 -0.066 0.000 1.165 165 H CB 0.702 30.412 29.762 -0.086 0.000 1.462 165 H HN 0.182 nan 8.280 nan 0.000 0.555 166 I N 2.110 122.680 120.570 0.001 0.000 2.439 166 I HA 0.155 4.325 4.170 0.000 0.000 0.283 166 I C -0.105 175.955 176.117 -0.095 0.000 1.023 166 I CA -0.947 60.313 61.300 -0.067 0.000 1.100 166 I CB 2.036 39.976 38.000 -0.101 0.000 1.238 166 I HN -0.179 nan 8.210 nan 0.000 0.445 167 V N 2.670 122.500 119.914 -0.140 0.000 2.769 167 V HA 0.620 4.740 4.120 0.000 0.000 0.312 167 V C -1.048 174.855 176.094 -0.318 0.000 1.058 167 V CA -0.592 61.639 62.300 -0.115 0.000 0.952 167 V CB 1.989 33.797 31.823 -0.025 0.000 1.019 167 V HN 0.464 nan 8.190 nan 0.000 0.445 168 F N 3.229 123.237 119.950 0.098 0.000 2.359 168 F HA 0.604 5.131 4.527 0.000 0.000 0.369 168 F C -2.138 173.690 175.800 0.047 0.000 1.084 168 F CA -2.072 55.969 58.000 0.069 0.000 1.096 168 F CB 1.320 40.361 39.000 0.067 0.000 1.335 168 F HN 0.382 nan 8.300 nan 0.000 0.457 169 P HA -0.020 nan 4.420 nan 0.000 0.265 169 P C -0.428 176.942 177.300 0.117 0.000 1.187 169 P CA -0.057 63.113 63.100 0.118 0.000 0.766 169 P CB 0.589 32.342 31.700 0.089 0.000 0.820 170 V N 5.997 125.971 119.914 0.100 0.000 2.508 170 V HA 0.138 4.258 4.120 0.000 0.000 0.281 170 V C -1.884 174.247 176.094 0.062 0.000 1.041 170 V CA -1.504 60.842 62.300 0.077 0.000 1.016 170 V CB 0.321 32.186 31.823 0.070 0.000 0.984 170 V HN 0.559 nan 8.190 nan 0.000 0.478 171 P HA 0.172 nan 4.420 nan 0.000 0.262 171 P C -0.322 176.981 177.300 0.004 0.000 1.182 171 P CA 0.454 63.551 63.100 -0.004 0.000 0.761 171 P CB 0.287 31.961 31.700 -0.044 0.000 0.795 172 I N -0.748 119.826 120.570 0.006 0.000 3.145 172 I HA 0.535 4.705 4.170 0.000 0.000 0.313 172 I C -0.242 175.850 176.117 -0.043 0.000 1.122 172 I CA -0.834 60.459 61.300 -0.012 0.000 0.987 172 I CB 2.505 40.515 38.000 0.016 0.000 1.236 172 I HN -0.038 nan 8.210 nan 0.000 0.453 173 D N 0.416 120.763 120.400 -0.089 0.000 2.423 173 D HA 0.086 4.726 4.640 0.000 0.000 0.212 173 D C 0.069 176.292 176.300 -0.128 0.000 1.060 173 D CA 0.586 54.535 54.000 -0.084 0.000 0.872 173 D CB 0.261 41.013 40.800 -0.080 0.000 1.012 173 D HN 0.527 nan 8.370 nan 0.000 0.503 174 Q N -0.229 119.404 119.800 -0.278 0.000 2.311 174 Q HA 0.173 4.514 4.340 0.000 0.000 0.272 174 Q C 0.944 176.816 176.000 -0.214 0.000 1.012 174 Q CA 0.190 55.748 55.803 -0.408 0.000 0.891 174 Q CB 0.727 28.788 28.738 -1.127 0.000 1.201 174 Q HN 0.186 nan 8.270 nan 0.000 0.391 175 c N 0.145 118.689 118.600 -0.094 0.000 5.885 175 c HA -0.320 4.251 4.570 0.000 0.000 0.328 175 c C 1.765 175.879 174.090 0.041 0.000 2.431 175 c CA 1.013 57.345 56.329 0.005 0.000 2.195 175 c CB -2.351 40.175 42.510 0.025 0.000 3.234 175 c HN 1.009 nan 8.230 nan 0.000 0.262 176 I N 0.257 120.864 120.570 0.063 0.000 3.111 176 I HA 0.156 4.326 4.170 0.000 0.000 0.272 176 I C 0.521 176.733 176.117 0.159 0.000 1.268 176 I CA 1.039 62.412 61.300 0.121 0.000 1.467 176 I CB -0.398 37.743 38.000 0.234 0.000 1.087 176 I HN 0.381 nan 8.210 nan 0.000 0.467 177 D N 2.035 122.508 120.400 0.122 0.000 2.411 177 D HA 0.500 5.140 4.640 0.000 0.000 0.251 177 D C 0.737 177.074 176.300 0.062 0.000 1.201 177 D CA 1.084 55.152 54.000 0.112 0.000 0.996 177 D CB 0.671 41.508 40.800 0.062 0.000 1.101 177 D HN 0.384 nan 8.370 nan 0.000 0.504 178 G N 0.000 108.828 108.800 0.046 0.000 5.446 178 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 178 G CA 0.000 45.115 45.100 0.025 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925