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 3g7p_1_A DATA FIRST_RESID 11 DATA SEQUENCE LPEESLFFRE LVKQWRAQDS YGTWEKKSDX ELLAPYVLDK EQRRAIPIIG DATA SEQUENCE DPDPEILWRV ELFYNAVGLA TERASGVXVS PXXKXSHEGF GRXVLIAGRL DATA SEQUENCE IVVNKQLRDV HRFGFPSXEK LAEEGDKLVA GALEXIEKFP EVARF 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.774 176.870 -0.160 0.000 1.165 11 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 11 L CB 0.000 42.014 42.059 -0.076 0.000 0.961 12 P HA -0.226 nan 4.420 nan 0.000 0.216 12 P C 1.070 177.983 177.300 -0.646 0.000 1.154 12 P CA 1.594 64.399 63.100 -0.491 0.000 0.865 12 P CB 0.176 31.491 31.700 -0.641 0.000 0.789 13 E N 0.649 120.577 120.200 -0.453 0.000 2.409 13 E HA -0.179 3.948 4.350 -0.371 0.000 0.198 13 E C 1.010 177.602 176.600 -0.014 0.000 1.024 13 E CA 1.043 57.336 56.400 -0.180 0.000 0.861 13 E CB -0.641 29.023 29.700 -0.059 0.000 0.788 13 E HN 0.413 nan 8.360 nan 0.000 0.521 14 E N 0.969 121.139 120.200 -0.050 0.000 2.476 14 E HA 0.070 4.198 4.350 -0.371 0.000 0.196 14 E C -0.029 176.584 176.600 0.022 0.000 1.029 14 E CA -0.224 56.175 56.400 -0.001 0.000 0.896 14 E CB 0.605 30.296 29.700 -0.015 0.000 1.012 14 E HN 0.054 nan 8.360 nan 0.000 0.475 15 S N 0.814 116.538 115.700 0.039 0.000 2.531 15 S HA 0.116 4.363 4.470 -0.371 0.000 0.279 15 S C 1.277 175.952 174.600 0.126 0.000 1.305 15 S CA -0.453 57.805 58.200 0.097 0.000 1.058 15 S CB 0.574 63.866 63.200 0.154 0.000 0.899 15 S HN 0.234 nan 8.310 nan 0.000 0.493 16 L N 4.488 125.770 121.223 0.098 0.000 2.017 16 L HA -0.052 4.066 4.340 -0.371 0.000 0.208 16 L C 2.213 179.123 176.870 0.068 0.000 1.073 16 L CA 1.673 56.555 54.840 0.071 0.000 0.745 16 L CB -0.646 41.446 42.059 0.055 0.000 0.894 16 L HN 0.847 nan 8.230 nan 0.000 0.432 17 F N 0.568 120.500 119.950 -0.030 0.000 2.091 17 F HA -0.340 3.966 4.527 -0.367 0.000 0.299 17 F C 2.346 178.107 175.800 -0.065 0.000 1.103 17 F CA 1.642 59.588 58.000 -0.089 0.000 1.228 17 F CB -0.590 38.325 39.000 -0.142 0.000 0.984 17 F HN -0.041 nan 8.300 nan 0.000 0.477 18 F N 1.452 121.213 119.950 -0.315 0.000 2.102 18 F HA -0.153 4.156 4.527 -0.364 0.000 0.298 18 F C 2.580 178.184 175.800 -0.326 0.000 1.105 18 F CA 1.853 59.607 58.000 -0.410 0.000 1.239 18 F CB -0.499 38.427 39.000 -0.124 0.000 0.991 18 F HN -0.174 nan 8.300 nan 0.000 0.474 19 R N 0.346 120.813 120.500 -0.055 0.000 2.096 19 R HA -0.130 3.988 4.340 -0.371 0.000 0.235 19 R C 2.027 178.203 176.300 -0.206 0.000 1.127 19 R CA 1.340 57.380 56.100 -0.100 0.000 0.968 19 R CB -0.610 29.700 30.300 0.017 0.000 0.861 19 R HN 0.373 nan 8.270 nan 0.000 0.440 20 E N 0.701 120.759 120.200 -0.238 0.000 2.150 20 E HA -0.149 3.978 4.350 -0.371 0.000 0.193 20 E C 1.954 178.364 176.600 -0.317 0.000 0.985 20 E CA 0.579 56.841 56.400 -0.229 0.000 0.814 20 E CB -0.221 29.371 29.700 -0.181 0.000 0.752 20 E HN 0.125 nan 8.360 nan 0.000 0.466 21 L N 0.561 121.457 121.223 -0.546 0.000 2.056 21 L HA -0.106 4.012 4.340 -0.371 0.000 0.207 21 L C 2.254 178.965 176.870 -0.266 0.000 1.078 21 L CA 1.127 55.673 54.840 -0.489 0.000 0.749 21 L CB -0.515 41.047 42.059 -0.829 0.000 0.901 21 L HN -0.116 nan 8.230 nan 0.000 0.433 22 V N -0.079 119.589 119.914 -0.411 0.000 2.287 22 V HA -0.352 3.546 4.120 -0.371 0.000 0.248 22 V C 2.657 178.722 176.094 -0.048 0.000 1.053 22 V CA 2.221 64.385 62.300 -0.226 0.000 1.027 22 V CB -0.698 30.959 31.823 -0.276 0.000 0.646 22 V HN 0.492 nan 8.190 nan 0.000 0.447 23 K N -0.780 119.565 120.400 -0.092 0.000 2.097 23 K HA -0.217 3.881 4.320 -0.371 0.000 0.206 23 K C 2.352 178.931 176.600 -0.035 0.000 1.049 23 K CA 1.290 57.551 56.287 -0.045 0.000 0.933 23 K CB -0.082 32.379 32.500 -0.065 0.000 0.717 23 K HN 0.405 nan 8.250 nan 0.000 0.442 24 Q N -0.595 119.155 119.800 -0.083 0.000 2.061 24 Q HA -0.199 3.919 4.340 -0.371 0.000 0.204 24 Q C 1.882 177.771 176.000 -0.185 0.000 0.984 24 Q CA 1.722 57.429 55.803 -0.159 0.000 0.846 24 Q CB -0.334 28.260 28.738 -0.240 0.000 0.902 24 Q HN 0.481 nan 8.270 nan 0.000 0.421 25 W N 0.823 122.159 121.300 0.061 0.000 2.418 25 W HA -0.054 4.360 4.660 -0.409 0.000 0.292 25 W C 2.404 179.054 176.519 0.218 0.000 1.213 25 W CA 0.252 57.694 57.345 0.162 0.000 1.283 25 W CB 0.045 29.575 29.460 0.117 0.000 1.119 25 W HN 0.065 nan 8.180 nan 0.000 0.542 26 R N 0.184 120.874 120.500 0.316 0.000 2.096 26 R HA -0.108 4.010 4.340 -0.371 0.000 0.235 26 R C 2.137 178.501 176.300 0.107 0.000 1.127 26 R CA 1.491 57.725 56.100 0.223 0.000 0.968 26 R CB -1.484 28.894 30.300 0.129 0.000 0.861 26 R HN 0.228 nan 8.270 nan 0.000 0.440 27 A N 1.257 124.103 122.820 0.043 0.000 1.972 27 A HA -0.154 3.944 4.320 -0.371 0.000 0.219 27 A C 2.061 179.606 177.584 -0.065 0.000 1.169 27 A CA 1.059 53.081 52.037 -0.025 0.000 0.635 27 A CB -0.200 18.771 19.000 -0.048 0.000 0.810 27 A HN 0.201 nan 8.150 nan 0.000 0.446 28 Q N -0.069 119.696 119.800 -0.058 0.000 2.224 28 Q HA -0.110 4.008 4.340 -0.371 0.000 0.203 28 Q C 0.146 176.028 176.000 -0.198 0.000 0.970 28 Q CA 0.902 56.628 55.803 -0.130 0.000 0.865 28 Q CB -0.429 28.241 28.738 -0.113 0.000 0.922 28 Q HN 0.629 nan 8.270 nan 0.000 0.445 29 D N 0.785 121.084 120.400 -0.169 0.000 2.600 29 D HA 0.059 4.476 4.640 -0.371 0.000 0.226 29 D C 0.441 176.569 176.300 -0.286 0.000 1.119 29 D CA 0.010 53.782 54.000 -0.380 0.000 1.051 29 D CB 0.190 40.794 40.800 -0.327 0.000 1.106 29 D HN -0.066 nan 8.370 nan 0.000 0.491 30 S N 1.373 116.851 115.700 -0.369 0.000 2.387 30 S HA -0.219 4.029 4.470 -0.371 0.000 0.230 30 S C 1.091 175.514 174.600 -0.295 0.000 1.035 30 S CA 1.005 58.975 58.200 -0.384 0.000 1.014 30 S CB -0.268 62.568 63.200 -0.606 0.000 0.836 30 S HN 0.563 nan 8.310 nan 0.000 0.466 31 Y N 0.926 121.129 120.300 -0.162 0.000 2.457 31 Y HA 0.390 4.816 4.550 -0.207 0.000 0.263 31 Y C 1.730 177.553 175.900 -0.128 0.000 1.164 31 Y CA -0.859 57.162 58.100 -0.133 0.000 1.274 31 Y CB -0.738 37.638 38.460 -0.140 0.000 1.097 31 Y HN 0.302 nan 8.280 nan 0.000 0.523 32 G N 0.065 108.847 108.800 -0.031 0.000 2.249 32 G HA2 -0.341 3.397 3.960 -0.371 0.000 0.273 32 G HA3 -0.341 3.397 3.960 -0.371 0.000 0.273 32 G C 1.060 175.937 174.900 -0.039 0.000 1.036 32 G CA 0.837 45.921 45.100 -0.026 0.000 0.824 32 G HN 0.374 nan 8.290 nan 0.000 0.504 33 T N -0.828 113.632 114.554 -0.158 0.000 2.867 33 T HA -0.080 4.047 4.350 -0.371 0.000 0.268 33 T C 1.425 176.126 174.700 0.002 0.000 1.057 33 T CA 1.556 63.566 62.100 -0.149 0.000 1.136 33 T CB -0.109 68.575 68.868 -0.306 0.000 0.874 33 T HN 0.600 nan 8.240 nan 0.000 0.466 34 W N 1.503 122.828 121.300 0.041 0.000 3.223 34 W HA 0.437 4.962 4.660 -0.225 0.000 0.389 34 W C 1.927 178.462 176.519 0.027 0.000 1.118 34 W CA -0.656 56.705 57.345 0.028 0.000 1.902 34 W CB -1.142 28.334 29.460 0.027 0.000 1.094 34 W HN 0.478 nan 8.180 nan 0.000 0.666 35 E N 0.841 121.161 120.200 0.199 0.000 2.204 35 E HA -0.198 3.930 4.350 -0.371 0.000 0.195 35 E C 1.806 178.472 176.600 0.111 0.000 0.990 35 E CA 1.682 58.161 56.400 0.133 0.000 0.821 35 E CB -0.455 29.294 29.700 0.080 0.000 0.750 35 E HN 0.142 nan 8.360 nan 0.000 0.477 36 K N 0.055 120.521 120.400 0.109 0.000 2.418 36 K HA 0.126 4.224 4.320 -0.371 0.000 0.195 36 K C 0.670 177.316 176.600 0.077 0.000 1.035 36 K CA 0.305 56.640 56.287 0.080 0.000 1.003 36 K CB -0.007 32.533 32.500 0.067 0.000 0.793 36 K HN 0.565 nan 8.250 nan 0.000 0.494 37 K N 1.824 122.284 120.400 0.100 0.000 2.218 37 K HA 0.194 4.292 4.320 -0.371 0.000 0.276 37 K C 0.590 177.219 176.600 0.049 0.000 1.022 37 K CA -0.105 56.216 56.287 0.058 0.000 0.946 37 K CB 1.124 33.640 32.500 0.027 0.000 1.000 37 K HN 0.281 nan 8.250 nan 0.000 0.468 38 S N 1.671 117.388 115.700 0.029 0.000 2.596 38 S HA 0.050 4.298 4.470 -0.371 0.000 0.260 38 S C 0.117 174.735 174.600 0.031 0.000 1.336 38 S CA -0.798 57.423 58.200 0.035 0.000 0.993 38 S CB 0.548 63.767 63.200 0.031 0.000 0.923 38 S HN 0.400 nan 8.310 nan 0.000 0.567 42 L N 2.030 123.153 121.223 -0.167 0.000 2.043 42 L HA -0.027 4.091 4.340 -0.371 0.000 0.212 42 L C 1.833 178.490 176.870 -0.355 0.000 1.075 42 L CA 1.865 56.514 54.840 -0.318 0.000 0.752 42 L CB -0.169 41.779 42.059 -0.185 0.000 0.891 42 L HN 0.346 nan 8.230 nan 0.000 0.432 43 L N -1.150 119.971 121.223 -0.171 0.000 2.592 43 L HA 0.167 4.285 4.340 -0.371 0.000 0.227 43 L C 2.371 179.282 176.870 0.067 0.000 1.127 43 L CA 0.409 55.216 54.840 -0.055 0.000 0.884 43 L CB -0.700 41.328 42.059 -0.051 0.000 1.065 43 L HN 0.283 nan 8.230 nan 0.000 0.457 44 A N 1.333 124.139 122.820 -0.023 0.000 1.986 44 A HA -0.122 3.976 4.320 -0.371 0.000 0.220 44 A C -0.146 177.440 177.584 0.004 0.000 1.171 44 A CA 1.407 53.448 52.037 0.007 0.000 0.640 44 A CB -1.460 17.518 19.000 -0.036 0.000 0.811 44 A HN 0.278 nan 8.150 nan 0.000 0.451 45 P HA -0.149 nan 4.420 nan 0.000 0.223 45 P C 0.524 177.769 177.300 -0.091 0.000 1.144 45 P CA 0.909 63.926 63.100 -0.138 0.000 0.783 45 P CB -0.193 31.328 31.700 -0.300 0.000 0.771 46 Y N -1.550 118.770 120.300 0.033 0.000 2.571 46 Y HA -0.002 4.323 4.550 -0.374 0.000 0.294 46 Y C 0.978 176.973 175.900 0.159 0.000 1.141 46 Y CA 0.218 58.421 58.100 0.171 0.000 1.308 46 Y CB -0.075 38.558 38.460 0.289 0.000 1.002 46 Y HN -0.250 nan 8.280 nan 0.000 0.551 47 V N 2.828 122.869 119.914 0.212 0.000 2.435 47 V HA 0.472 4.370 4.120 -0.371 0.000 0.290 47 V C -0.416 175.712 176.094 0.057 0.000 1.030 47 V CA -0.900 61.489 62.300 0.149 0.000 0.881 47 V CB 1.295 33.194 31.823 0.126 0.000 0.983 47 V HN 0.132 nan 8.190 nan 0.000 0.445 48 L N 2.009 123.250 121.223 0.030 0.000 2.591 48 L HA 0.637 4.755 4.340 -0.371 0.000 0.257 48 L C -0.592 176.272 176.870 -0.010 0.000 0.935 48 L CA -0.939 53.901 54.840 -0.001 0.000 0.873 48 L CB 2.175 44.222 42.059 -0.020 0.000 1.397 48 L HN 0.687 nan 8.230 nan 0.000 0.414 49 D N 1.819 122.215 120.400 -0.008 0.000 2.400 49 D HA 0.101 4.519 4.640 -0.371 0.000 0.238 49 D C 0.994 177.280 176.300 -0.024 0.000 1.157 49 D CA 0.330 54.324 54.000 -0.009 0.000 0.889 49 D CB 1.509 42.305 40.800 -0.006 0.000 1.199 49 D HN 0.874 nan 8.370 nan 0.000 0.436 50 K N 2.409 122.796 120.400 -0.023 0.000 2.015 50 K HA -0.249 3.849 4.320 -0.371 0.000 0.220 50 K C 1.905 178.484 176.600 -0.034 0.000 1.055 50 K CA 2.043 58.310 56.287 -0.033 0.000 0.951 50 K CB -1.067 31.419 32.500 -0.024 0.000 0.725 50 K HN 0.661 nan 8.250 nan 0.000 0.449 51 E N -0.233 119.952 120.200 -0.025 0.000 2.106 51 E HA -0.176 3.952 4.350 -0.371 0.000 0.192 51 E C 2.300 178.885 176.600 -0.025 0.000 0.984 51 E CA 1.502 57.888 56.400 -0.023 0.000 0.806 51 E CB -0.250 29.440 29.700 -0.017 0.000 0.750 51 E HN 0.677 nan 8.360 nan 0.000 0.458 52 Q N 1.048 120.834 119.800 -0.024 0.000 2.084 52 Q HA -0.123 3.994 4.340 -0.371 0.000 0.202 52 Q C 2.173 178.155 176.000 -0.030 0.000 0.978 52 Q CA 1.815 57.604 55.803 -0.023 0.000 0.844 52 Q CB -0.156 28.570 28.738 -0.020 0.000 0.898 52 Q HN 0.134 nan 8.270 nan 0.000 0.426 53 R N -0.498 119.978 120.500 -0.040 0.000 2.096 53 R HA -0.039 4.079 4.340 -0.371 0.000 0.235 53 R C 1.988 178.256 176.300 -0.053 0.000 1.127 53 R CA 1.385 57.453 56.100 -0.054 0.000 0.968 53 R CB 0.003 30.254 30.300 -0.082 0.000 0.861 53 R HN 0.158 nan 8.270 nan 0.000 0.440 54 R N -0.536 119.934 120.500 -0.050 0.000 2.235 54 R HA 0.037 4.154 4.340 -0.371 0.000 0.213 54 R C 1.866 178.141 176.300 -0.041 0.000 1.059 54 R CA 0.803 56.875 56.100 -0.048 0.000 0.997 54 R CB 0.074 30.348 30.300 -0.042 0.000 0.884 54 R HN 0.220 nan 8.270 nan 0.000 0.462 55 A N 1.136 123.935 122.820 -0.035 0.000 2.123 55 A HA 0.086 4.184 4.320 -0.371 0.000 0.214 55 A C 1.017 178.581 177.584 -0.034 0.000 1.152 55 A CA 0.039 52.057 52.037 -0.031 0.000 0.728 55 A CB -0.024 18.962 19.000 -0.023 0.000 0.814 55 A HN 0.094 nan 8.150 nan 0.000 0.464 56 I N 2.135 122.684 120.570 -0.034 0.000 2.662 56 I HA 0.072 4.019 4.170 -0.371 0.000 0.285 56 I C -2.069 174.008 176.117 -0.066 0.000 1.161 56 I CA -1.506 59.775 61.300 -0.032 0.000 1.415 56 I CB 0.665 38.659 38.000 -0.010 0.000 1.385 56 I HN 0.124 nan 8.210 nan 0.000 0.552 57 P HA 0.175 nan 4.420 nan 0.000 0.274 57 P C -0.590 176.527 177.300 -0.304 0.000 1.256 57 P CA -0.253 62.767 63.100 -0.133 0.000 0.795 57 P CB 0.632 32.278 31.700 -0.089 0.000 1.038 58 I N 1.773 122.123 120.570 -0.366 0.000 2.479 58 I HA 0.341 4.289 4.170 -0.371 0.000 0.279 58 I C -0.060 175.825 176.117 -0.387 0.000 1.102 58 I CA -0.332 60.556 61.300 -0.687 0.000 1.196 58 I CB -0.878 36.871 38.000 -0.418 0.000 1.427 58 I HN 0.222 nan 8.210 nan 0.000 0.503 59 I N 3.535 123.922 120.570 -0.305 0.000 2.389 59 I HA 0.580 4.528 4.170 -0.371 0.000 0.288 59 I C 1.068 177.277 176.117 0.153 0.000 0.999 59 I CA -0.320 60.965 61.300 -0.026 0.000 1.129 59 I CB 1.662 39.661 38.000 -0.001 0.000 1.288 59 I HN 0.675 nan 8.210 nan 0.000 0.444 60 G N 6.335 115.224 108.800 0.150 0.000 2.564 60 G HA2 -0.213 3.524 3.960 -0.371 0.000 0.273 60 G HA3 -0.213 3.524 3.960 -0.371 0.000 0.273 60 G C -0.457 174.582 174.900 0.232 0.000 1.242 60 G CA -0.420 44.779 45.100 0.165 0.000 0.951 60 G HN 0.589 nan 8.290 nan 0.000 0.564 61 D N 2.520 122.989 120.400 0.115 0.000 2.304 61 D HA 0.520 4.937 4.640 -0.371 0.000 0.247 61 D C -1.915 174.278 176.300 -0.179 0.000 1.089 61 D CA -0.686 53.310 54.000 -0.005 0.000 0.910 61 D CB 0.857 41.648 40.800 -0.015 0.000 1.199 61 D HN 0.210 nan 8.370 nan 0.000 0.426 62 P HA 0.062 nan 4.420 nan 0.000 0.272 62 P C -0.381 176.779 177.300 -0.234 0.000 1.230 62 P CA -0.309 62.386 63.100 -0.675 0.000 0.788 62 P CB 0.520 31.843 31.700 -0.629 0.000 0.949 63 D N 2.529 122.852 120.400 -0.129 0.000 2.449 63 D HA -0.011 4.406 4.640 -0.371 0.000 0.236 63 D C -1.307 174.994 176.300 0.002 0.000 1.149 63 D CA -1.002 52.983 54.000 -0.025 0.000 0.878 63 D CB -0.378 40.430 40.800 0.013 0.000 1.198 63 D HN 0.219 nan 8.370 nan 0.000 0.446 64 P HA -0.160 nan 4.420 nan 0.000 0.218 64 P C 1.216 178.682 177.300 0.277 0.000 1.148 64 P CA 1.021 64.203 63.100 0.136 0.000 0.822 64 P CB 0.262 32.078 31.700 0.194 0.000 0.784 65 E N -0.191 120.147 120.200 0.230 0.000 2.085 65 E HA -0.195 3.933 4.350 -0.371 0.000 0.194 65 E C 1.820 178.541 176.600 0.202 0.000 0.994 65 E CA 1.185 57.733 56.400 0.246 0.000 0.801 65 E CB -0.373 29.398 29.700 0.117 0.000 0.743 65 E HN 0.035 nan 8.360 nan 0.000 0.453 66 I N 1.103 121.724 120.570 0.085 0.000 2.179 66 I HA -0.259 3.689 4.170 -0.371 0.000 0.242 66 I C 2.533 178.646 176.117 -0.007 0.000 1.088 66 I CA 1.051 62.363 61.300 0.020 0.000 1.357 66 I CB -0.981 36.999 38.000 -0.034 0.000 1.051 66 I HN 0.308 nan 8.210 nan 0.000 0.409 67 L N -1.157 120.050 121.223 -0.026 0.000 2.079 67 L HA -0.216 3.902 4.340 -0.371 0.000 0.210 67 L C 2.557 179.378 176.870 -0.082 0.000 1.081 67 L CA 1.537 56.308 54.840 -0.115 0.000 0.752 67 L CB -0.629 41.324 42.059 -0.177 0.000 0.896 67 L HN 0.264 nan 8.230 nan 0.000 0.433 68 W N 0.317 121.652 121.300 0.059 0.000 2.358 68 W HA -0.119 4.379 4.660 -0.270 0.000 0.303 68 W C 2.853 179.519 176.519 0.244 0.000 1.208 68 W CA 0.815 58.240 57.345 0.132 0.000 1.274 68 W CB -0.192 29.407 29.460 0.231 0.000 1.138 68 W HN -0.034 nan 8.180 nan 0.000 0.515 69 R N -0.265 120.530 120.500 0.491 0.000 2.081 69 R HA -0.152 3.966 4.340 -0.371 0.000 0.235 69 R C 1.872 178.406 176.300 0.391 0.000 1.131 69 R CA 1.809 58.191 56.100 0.471 0.000 0.960 69 R CB -1.150 29.126 30.300 -0.039 0.000 0.856 69 R HN 0.155 nan 8.270 nan 0.000 0.436 70 V N 0.970 120.850 119.914 -0.057 0.000 2.307 70 V HA -0.231 3.666 4.120 -0.371 0.000 0.245 70 V C 2.232 178.445 176.094 0.197 0.000 1.045 70 V CA 1.984 64.117 62.300 -0.279 0.000 1.024 70 V CB -0.453 31.069 31.823 -0.503 0.000 0.651 70 V HN 0.290 nan 8.190 nan 0.000 0.449 71 E N 0.250 120.518 120.200 0.115 0.000 2.038 71 E HA -0.226 3.901 4.350 -0.371 0.000 0.195 71 E C 1.941 178.665 176.600 0.207 0.000 1.000 71 E CA 1.495 57.959 56.400 0.106 0.000 0.803 71 E CB -0.294 29.341 29.700 -0.107 0.000 0.750 71 E HN 0.375 nan 8.360 nan 0.000 0.448 72 L N -0.065 121.294 121.223 0.227 0.000 2.141 72 L HA -0.041 4.077 4.340 -0.371 0.000 0.209 72 L C 2.118 179.147 176.870 0.265 0.000 1.094 72 L CA 1.406 56.333 54.840 0.145 0.000 0.763 72 L CB -0.874 41.111 42.059 -0.124 0.000 0.908 72 L HN 0.248 nan 8.230 nan 0.000 0.437 73 F N -0.762 119.375 119.950 0.311 0.000 2.069 73 F HA -0.336 3.966 4.527 -0.375 0.000 0.298 73 F C 2.315 178.226 175.800 0.185 0.000 1.113 73 F CA 1.740 59.914 58.000 0.290 0.000 1.214 73 F CB -0.416 38.845 39.000 0.435 0.000 0.978 73 F HN 0.055 nan 8.300 nan 0.000 0.474 74 Y N 0.594 121.158 120.300 0.440 0.000 2.293 74 Y HA -0.180 4.146 4.550 -0.373 0.000 0.291 74 Y C 2.329 178.287 175.900 0.097 0.000 1.137 74 Y CA 1.404 59.644 58.100 0.233 0.000 1.202 74 Y CB -0.951 37.650 38.460 0.235 0.000 0.990 74 Y HN 0.105 nan 8.280 nan 0.000 0.537 75 N N 0.131 118.951 118.700 0.200 0.000 2.104 75 N HA -0.198 4.320 4.740 -0.371 0.000 0.190 75 N C 2.021 177.549 175.510 0.031 0.000 1.024 75 N CA 1.501 54.602 53.050 0.085 0.000 0.853 75 N CB -0.717 37.789 38.487 0.032 0.000 1.008 75 N HN 0.383 nan 8.380 nan 0.000 0.424 76 A N 0.538 123.348 122.820 -0.016 0.000 1.902 76 A HA -0.067 4.031 4.320 -0.371 0.000 0.217 76 A C 2.491 180.085 177.584 0.018 0.000 1.181 76 A CA 1.252 53.226 52.037 -0.105 0.000 0.623 76 A CB -0.767 18.015 19.000 -0.363 0.000 0.818 76 A HN 0.106 nan 8.150 nan 0.000 0.443 77 V N 0.024 119.979 119.914 0.068 0.000 2.287 77 V HA -0.220 3.678 4.120 -0.371 0.000 0.248 77 V C 2.827 178.963 176.094 0.070 0.000 1.053 77 V CA 2.059 64.402 62.300 0.071 0.000 1.027 77 V CB -1.521 30.281 31.823 -0.034 0.000 0.646 77 V HN 0.609 nan 8.190 nan 0.000 0.447 78 G N -0.389 108.458 108.800 0.078 0.000 2.421 78 G HA2 -0.220 3.518 3.960 -0.371 0.000 0.216 78 G HA3 -0.220 3.518 3.960 -0.371 0.000 0.216 78 G C 1.599 176.523 174.900 0.040 0.000 1.171 78 G CA 0.985 46.124 45.100 0.065 0.000 0.775 78 G HN 0.472 nan 8.290 nan 0.000 0.543 79 L N 0.595 121.832 121.223 0.023 0.000 2.156 79 L HA 0.059 4.176 4.340 -0.371 0.000 0.208 79 L C 3.323 180.198 176.870 0.009 0.000 1.095 79 L CA 0.790 55.634 54.840 0.006 0.000 0.770 79 L CB -0.213 41.836 42.059 -0.016 0.000 0.914 79 L HN 0.306 nan 8.230 nan 0.000 0.439 80 A N -0.547 122.285 122.820 0.020 0.000 1.897 80 A HA -0.163 3.935 4.320 -0.371 0.000 0.215 80 A C 2.355 179.959 177.584 0.034 0.000 1.181 80 A CA 2.082 54.138 52.037 0.032 0.000 0.620 80 A CB -0.812 18.233 19.000 0.076 0.000 0.821 80 A HN 0.340 nan 8.150 nan 0.000 0.443 81 T N -0.363 114.214 114.554 0.038 0.000 2.746 81 T HA -0.168 3.960 4.350 -0.371 0.000 0.267 81 T C 1.848 176.565 174.700 0.030 0.000 1.039 81 T CA 1.581 63.702 62.100 0.035 0.000 1.142 81 T CB -0.217 68.676 68.868 0.042 0.000 0.866 81 T HN 0.713 nan 8.240 nan 0.000 0.444 82 E N 0.878 121.094 120.200 0.027 0.000 2.106 82 E HA -0.150 3.978 4.350 -0.371 0.000 0.192 82 E C 2.419 179.030 176.600 0.017 0.000 0.984 82 E CA 0.759 57.172 56.400 0.022 0.000 0.806 82 E CB -0.043 29.669 29.700 0.019 0.000 0.750 82 E HN 0.338 nan 8.360 nan 0.000 0.458 83 R N -0.152 120.357 120.500 0.015 0.000 2.096 83 R HA -0.073 4.045 4.340 -0.371 0.000 0.235 83 R C 1.917 178.225 176.300 0.014 0.000 1.127 83 R CA 1.242 57.349 56.100 0.012 0.000 0.968 83 R CB -0.147 30.159 30.300 0.009 0.000 0.861 83 R HN 0.168 nan 8.270 nan 0.000 0.440 84 A N -0.655 122.176 122.820 0.017 0.000 2.251 84 A HA 0.009 4.106 4.320 -0.371 0.000 0.209 84 A C 1.560 179.153 177.584 0.015 0.000 1.187 84 A CA 0.968 53.015 52.037 0.016 0.000 0.823 84 A CB 0.121 19.132 19.000 0.018 0.000 0.846 84 A HN 0.504 nan 8.150 nan 0.000 0.486 85 S N -4.183 111.528 115.700 0.017 0.000 2.648 85 S HA 0.409 4.657 4.470 -0.371 0.000 0.270 85 S C 1.407 176.018 174.600 0.017 0.000 1.082 85 S CA 1.159 59.369 58.200 0.018 0.000 1.116 85 S CB -0.091 63.123 63.200 0.023 0.000 1.040 85 S HN 1.809 nan 8.310 nan 0.000 0.572 86 G N 1.053 109.863 108.800 0.017 0.000 2.179 86 G HA2 -0.241 3.497 3.960 -0.371 0.000 0.260 86 G HA3 -0.241 3.497 3.960 -0.371 0.000 0.260 86 G C 0.166 175.078 174.900 0.020 0.000 0.977 86 G CA 0.314 45.423 45.100 0.016 0.000 0.641 86 G HN 0.842 nan 8.290 nan 0.000 0.533 90 S N 4.952 120.673 115.700 0.036 0.000 2.513 90 S HA 0.953 5.200 4.470 -0.371 0.000 0.299 90 S C -2.804 171.812 174.600 0.026 0.000 1.087 90 S CA -1.625 56.592 58.200 0.030 0.000 1.012 90 S CB 2.874 66.085 63.200 0.018 0.000 1.044 90 S HN 0.441 nan 8.310 nan 0.000 0.485 97 H N 1.111 120.232 119.070 0.084 0.000 2.261 97 H HA -0.033 4.301 4.556 -0.370 0.000 0.290 97 H C 1.238 176.653 175.328 0.145 0.000 1.081 97 H CA 2.208 58.313 56.048 0.095 0.000 1.196 97 H CB -0.800 29.001 29.762 0.065 0.000 1.350 97 H HN 0.591 nan 8.280 nan 0.000 0.498 98 E N -0.616 119.697 120.200 0.188 0.000 3.419 98 E HA 0.273 4.400 4.350 -0.371 0.000 0.273 98 E C 2.111 178.798 176.600 0.145 0.000 0.962 98 E CA 0.148 56.679 56.400 0.219 0.000 1.015 98 E CB 0.041 29.925 29.700 0.307 0.000 2.979 98 E HN 0.406 nan 8.360 nan 0.000 0.568 99 G N 0.719 109.605 108.800 0.142 0.000 3.181 99 G HA2 0.128 3.866 3.960 -0.371 0.000 0.219 99 G HA3 0.128 3.866 3.960 -0.371 0.000 0.219 99 G C -0.214 174.533 174.900 -0.254 0.000 1.182 99 G CA -0.032 45.080 45.100 0.020 0.000 0.791 99 G HN -0.075 nan 8.290 nan 0.000 0.537 100 F N 0.117 119.982 119.950 -0.141 0.000 2.397 100 F HA 0.689 4.994 4.527 -0.370 0.000 0.331 100 F C 0.819 176.486 175.800 -0.220 0.000 1.090 100 F CA -0.004 57.860 58.000 -0.227 0.000 1.065 100 F CB 2.235 40.934 39.000 -0.500 0.000 1.184 100 F HN 0.141 nan 8.300 nan 0.000 0.499 101 G N 1.741 110.573 108.800 0.055 0.000 2.430 101 G HA2 0.551 4.289 3.960 -0.371 0.000 0.300 101 G HA3 0.551 4.289 3.960 -0.371 0.000 0.300 101 G C -2.111 172.785 174.900 -0.006 0.000 1.330 101 G CA -0.996 44.098 45.100 -0.010 0.000 0.813 101 G HN 0.670 nan 8.290 nan 0.000 0.487 105 L N 3.389 124.612 121.223 0.001 0.000 2.313 105 L HA 0.695 4.813 4.340 -0.371 0.000 0.283 105 L C -0.790 176.098 176.870 0.031 0.000 1.013 105 L CA -0.567 54.295 54.840 0.037 0.000 0.816 105 L CB 1.828 43.941 42.059 0.091 0.000 1.236 105 L HN 0.621 nan 8.230 nan 0.000 0.419 106 I N 3.090 123.676 120.570 0.026 0.000 2.389 106 I HA 0.498 4.446 4.170 -0.371 0.000 0.288 106 I C -0.017 176.121 176.117 0.035 0.000 0.999 106 I CA -0.386 60.927 61.300 0.021 0.000 1.129 106 I CB 1.974 39.978 38.000 0.008 0.000 1.288 106 I HN 0.596 nan 8.210 nan 0.000 0.444 107 A N 5.040 127.885 122.820 0.043 0.000 2.267 107 A HA 0.760 4.857 4.320 -0.371 0.000 0.315 107 A C 0.691 178.313 177.584 0.063 0.000 1.297 107 A CA 0.230 52.300 52.037 0.054 0.000 0.865 107 A CB 0.539 19.577 19.000 0.062 0.000 1.165 107 A HN 1.071 nan 8.150 nan 0.000 0.513 108 G N 2.525 111.369 108.800 0.073 0.000 2.620 108 G HA2 -0.301 3.437 3.960 -0.371 0.000 0.315 108 G HA3 -0.301 3.437 3.960 -0.371 0.000 0.315 108 G C 0.710 175.653 174.900 0.072 0.000 1.179 108 G CA 0.623 45.790 45.100 0.111 0.000 0.971 108 G HN 0.783 nan 8.290 nan 0.000 0.544 109 R N -0.075 120.445 120.500 0.034 0.000 2.546 109 R HA 0.396 4.514 4.340 -0.371 0.000 0.320 109 R C 0.097 176.346 176.300 -0.084 0.000 1.021 109 R CA -0.202 55.842 56.100 -0.094 0.000 1.088 109 R CB -0.004 30.097 30.300 -0.333 0.000 1.278 109 R HN 0.399 nan 8.270 nan 0.000 0.557 110 L N 1.558 122.769 121.223 -0.020 0.000 2.296 110 L HA 0.422 4.540 4.340 -0.371 0.000 0.286 110 L C -0.364 176.507 176.870 0.002 0.000 1.023 110 L CA -0.560 54.271 54.840 -0.014 0.000 0.812 110 L CB 0.962 43.048 42.059 0.046 0.000 1.223 110 L HN -0.091 nan 8.230 nan 0.000 0.421 111 I N 7.149 127.711 120.570 -0.013 0.000 2.329 111 I HA 0.054 4.002 4.170 -0.371 0.000 0.295 111 I C 1.240 177.379 176.117 0.037 0.000 1.109 111 I CA 0.076 61.380 61.300 0.005 0.000 1.297 111 I CB 0.916 38.910 38.000 -0.011 0.000 1.433 111 I HN 0.653 nan 8.210 nan 0.000 0.509 112 V N 5.361 125.307 119.914 0.054 0.000 3.052 112 V HA 0.174 4.071 4.120 -0.371 0.000 0.254 112 V C 0.626 176.768 176.094 0.080 0.000 1.100 112 V CA 0.512 62.858 62.300 0.076 0.000 1.112 112 V CB 0.289 32.158 31.823 0.077 0.000 0.738 112 V HN 0.361 nan 8.190 nan 0.000 0.469 113 V N 1.725 121.684 119.914 0.076 0.000 2.686 113 V HA 0.555 4.453 4.120 -0.371 0.000 0.306 113 V C -1.256 174.874 176.094 0.059 0.000 1.065 113 V CA -0.477 61.879 62.300 0.094 0.000 0.894 113 V CB 1.666 33.581 31.823 0.153 0.000 1.004 113 V HN 0.523 nan 8.190 nan 0.000 0.424 114 N N 3.176 121.910 118.700 0.058 0.000 2.346 114 N HA 0.659 5.177 4.740 -0.371 0.000 0.289 114 N C -1.190 174.345 175.510 0.043 0.000 1.027 114 N CA -0.578 52.489 53.050 0.028 0.000 0.864 114 N CB 1.816 40.317 38.487 0.023 0.000 1.370 114 N HN 0.610 nan 8.380 nan 0.000 0.481 115 K N 1.890 122.298 120.400 0.012 0.000 2.541 115 K HA 0.355 4.452 4.320 -0.371 0.000 0.250 115 K C -1.391 175.220 176.600 0.018 0.000 0.950 115 K CA -0.536 55.775 56.287 0.040 0.000 0.805 115 K CB 0.983 33.528 32.500 0.074 0.000 1.166 115 K HN 0.363 nan 8.250 nan 0.000 0.430 116 Q N 4.273 124.101 119.800 0.048 0.000 2.361 116 Q HA 0.261 4.378 4.340 -0.371 0.000 0.250 116 Q C -0.407 175.637 176.000 0.073 0.000 1.023 116 Q CA -0.244 55.594 55.803 0.058 0.000 0.915 116 Q CB 0.627 29.412 28.738 0.077 0.000 1.238 116 Q HN 0.609 nan 8.270 nan 0.000 0.451 117 L N 3.161 124.415 121.223 0.051 0.000 2.331 117 L HA 0.424 4.542 4.340 -0.371 0.000 0.278 117 L C 0.614 177.488 176.870 0.007 0.000 1.106 117 L CA -0.422 54.439 54.840 0.036 0.000 0.824 117 L CB 0.359 42.417 42.059 -0.001 0.000 1.142 117 L HN 0.435 nan 8.230 nan 0.000 0.443 118 R N -0.206 120.254 120.500 -0.067 0.000 2.771 118 R HA 0.396 4.514 4.340 -0.371 0.000 0.274 118 R C -0.689 175.458 176.300 -0.254 0.000 0.987 118 R CA -0.982 54.931 56.100 -0.311 0.000 0.908 118 R CB 0.893 31.053 30.300 -0.232 0.000 1.213 118 R HN 0.788 nan 8.270 nan 0.000 0.468 119 D N -0.148 120.026 120.400 -0.375 0.000 2.708 119 D HA -0.145 4.273 4.640 -0.371 0.000 0.236 119 D C 1.077 177.380 176.300 0.005 0.000 1.146 119 D CA 1.053 54.955 54.000 -0.164 0.000 0.662 119 D CB -1.553 39.159 40.800 -0.147 0.000 1.059 119 D HN 0.421 nan 8.370 nan 0.000 0.428 120 V N -0.191 119.742 119.914 0.032 0.000 2.568 120 V HA -0.299 3.598 4.120 -0.371 0.000 0.253 120 V C 2.083 178.224 176.094 0.078 0.000 1.072 120 V CA 2.112 64.433 62.300 0.036 0.000 1.084 120 V CB -0.422 31.361 31.823 -0.068 0.000 0.676 120 V HN 0.435 nan 8.190 nan 0.000 0.469 121 H N 0.645 119.689 119.070 -0.044 0.000 2.460 121 H HA -0.131 4.205 4.556 -0.368 0.000 0.297 121 H C 2.144 177.464 175.328 -0.013 0.000 1.103 121 H CA 1.310 57.344 56.048 -0.024 0.000 1.292 121 H CB -0.318 29.423 29.762 -0.035 0.000 1.376 121 H HN 0.403 nan 8.280 nan 0.000 0.531 122 R N -0.025 120.540 120.500 0.108 0.000 2.356 122 R HA 0.088 4.205 4.340 -0.371 0.000 0.234 122 R C -0.331 175.949 176.300 -0.034 0.000 0.929 122 R CA -0.421 55.687 56.100 0.012 0.000 1.084 122 R CB -0.106 30.172 30.300 -0.038 0.000 1.105 122 R HN 0.122 nan 8.270 nan 0.000 0.515 123 F N 1.495 121.367 119.950 -0.131 0.000 2.602 123 F HA 0.231 4.536 4.527 -0.370 0.000 0.385 123 F C 0.836 176.477 175.800 -0.265 0.000 1.063 123 F CA 1.228 59.101 58.000 -0.212 0.000 1.233 123 F CB 0.451 39.363 39.000 -0.147 0.000 1.067 123 F HN 0.175 nan 8.300 nan 0.000 0.564 124 G N 4.412 112.579 108.800 -1.055 0.000 2.321 124 G HA2 0.380 4.118 3.960 -0.371 0.000 0.298 124 G HA3 0.380 4.118 3.960 -0.371 0.000 0.298 124 G C -2.155 172.060 174.900 -1.142 0.000 1.385 124 G CA -1.097 43.522 45.100 -0.802 0.000 0.856 124 G HN 0.501 nan 8.290 nan 0.000 0.584 125 F N -0.145 119.723 119.950 -0.137 0.000 2.588 125 F HA 0.611 4.914 4.527 -0.373 0.000 0.314 125 F C -1.455 174.324 175.800 -0.034 0.000 1.069 125 F CA -2.010 55.938 58.000 -0.086 0.000 0.931 125 F CB 2.714 41.693 39.000 -0.036 0.000 1.260 125 F HN 0.270 nan 8.300 nan 0.000 0.465 126 P HA -0.008 nan 4.420 nan 0.000 0.225 126 P C -0.069 177.279 177.300 0.080 0.000 1.156 126 P CA 0.969 64.111 63.100 0.070 0.000 0.787 126 P CB 0.454 32.181 31.700 0.045 0.000 0.802 130 K N 1.958 122.350 120.400 -0.014 0.000 2.097 130 K HA -0.039 4.058 4.320 -0.371 0.000 0.205 130 K C 2.091 178.613 176.600 -0.130 0.000 1.050 130 K CA 1.099 57.381 56.287 -0.009 0.000 0.938 130 K CB -0.213 32.331 32.500 0.074 0.000 0.718 130 K HN 0.092 nan 8.250 nan 0.000 0.442 131 L N 0.548 121.655 121.223 -0.194 0.000 1.990 131 L HA -0.127 3.991 4.340 -0.371 0.000 0.213 131 L C 2.095 178.838 176.870 -0.212 0.000 1.072 131 L CA 2.480 56.999 54.840 -0.535 0.000 0.755 131 L CB -1.193 40.749 42.059 -0.195 0.000 0.889 131 L HN 0.201 nan 8.230 nan 0.000 0.432 132 A N -0.808 122.024 122.820 0.020 0.000 1.902 132 A HA -0.276 3.821 4.320 -0.371 0.000 0.217 132 A C 2.350 179.911 177.584 -0.038 0.000 1.181 132 A CA 1.814 53.941 52.037 0.150 0.000 0.623 132 A CB -0.851 18.174 19.000 0.042 0.000 0.818 132 A HN 0.693 nan 8.150 nan 0.000 0.443 133 E N -0.449 119.699 120.200 -0.087 0.000 2.077 133 E HA -0.225 3.903 4.350 -0.371 0.000 0.193 133 E C 1.766 178.280 176.600 -0.143 0.000 0.989 133 E CA 1.315 57.660 56.400 -0.092 0.000 0.800 133 E CB -0.100 29.566 29.700 -0.058 0.000 0.746 133 E HN 0.551 nan 8.360 nan 0.000 0.452 134 E N -0.107 119.981 120.200 -0.187 0.000 2.106 134 E HA -0.105 4.023 4.350 -0.371 0.000 0.192 134 E C 2.054 178.460 176.600 -0.323 0.000 0.984 134 E CA 1.008 57.315 56.400 -0.154 0.000 0.806 134 E CB -0.491 29.185 29.700 -0.040 0.000 0.750 134 E HN 0.446 nan 8.360 nan 0.000 0.458 135 G N 1.789 110.122 108.800 -0.778 0.000 2.418 135 G HA2 -0.258 3.480 3.960 -0.371 0.000 0.217 135 G HA3 -0.258 3.480 3.960 -0.371 0.000 0.217 135 G C 1.212 175.558 174.900 -0.923 0.000 1.158 135 G CA 0.930 44.966 45.100 -1.773 0.000 0.771 135 G HN 0.156 nan 8.290 nan 0.000 0.545 136 D N 0.758 120.870 120.400 -0.480 0.000 2.123 136 D HA -0.073 4.345 4.640 -0.371 0.000 0.196 136 D C 2.494 178.711 176.300 -0.139 0.000 0.992 136 D CA 0.896 54.789 54.000 -0.178 0.000 0.833 136 D CB -0.154 40.600 40.800 -0.076 0.000 0.954 136 D HN 0.318 nan 8.370 nan 0.000 0.455 137 K N 0.171 120.488 120.400 -0.137 0.000 2.063 137 K HA -0.077 4.021 4.320 -0.371 0.000 0.208 137 K C 2.330 178.898 176.600 -0.054 0.000 1.048 137 K CA 0.642 56.888 56.287 -0.068 0.000 0.928 137 K CB -0.186 32.292 32.500 -0.038 0.000 0.713 137 K HN 0.179 nan 8.250 nan 0.000 0.442 138 L N 0.661 121.829 121.223 -0.093 0.000 2.046 138 L HA -0.183 3.935 4.340 -0.371 0.000 0.208 138 L C 2.389 179.242 176.870 -0.029 0.000 1.077 138 L CA 0.864 55.681 54.840 -0.038 0.000 0.747 138 L CB -0.543 41.483 42.059 -0.055 0.000 0.896 138 L HN -0.010 nan 8.230 nan 0.000 0.432 139 V N 0.182 120.053 119.914 -0.072 0.000 2.343 139 V HA -0.294 3.604 4.120 -0.371 0.000 0.247 139 V C 2.798 178.891 176.094 -0.003 0.000 1.051 139 V CA 1.804 64.092 62.300 -0.020 0.000 1.036 139 V CB -0.932 30.884 31.823 -0.012 0.000 0.654 139 V HN 0.480 nan 8.190 nan 0.000 0.451 140 A N 0.632 123.444 122.820 -0.014 0.000 1.883 140 A HA -0.140 3.957 4.320 -0.371 0.000 0.217 140 A C 2.435 180.025 177.584 0.009 0.000 1.186 140 A CA 2.123 54.158 52.037 -0.003 0.000 0.624 140 A CB -1.306 17.688 19.000 -0.009 0.000 0.822 140 A HN 0.535 nan 8.150 nan 0.000 0.444 141 G N -0.724 108.086 108.800 0.016 0.000 2.418 141 G HA2 0.018 3.755 3.960 -0.371 0.000 0.217 141 G HA3 0.018 3.755 3.960 -0.371 0.000 0.217 141 G C 1.730 176.656 174.900 0.044 0.000 1.158 141 G CA 1.454 46.574 45.100 0.033 0.000 0.771 141 G HN 0.817 nan 8.290 nan 0.000 0.545 142 A N 0.568 123.416 122.820 0.046 0.000 1.898 142 A HA 0.122 4.220 4.320 -0.371 0.000 0.216 142 A C 2.430 180.042 177.584 0.047 0.000 1.181 142 A CA 1.200 53.271 52.037 0.056 0.000 0.620 142 A CB -0.388 18.648 19.000 0.059 0.000 0.819 142 A HN 0.349 nan 8.150 nan 0.000 0.442 143 L N -0.234 121.008 121.223 0.032 0.000 2.046 143 L HA -0.119 3.998 4.340 -0.371 0.000 0.208 143 L C 1.715 178.593 176.870 0.014 0.000 1.077 143 L CA 1.001 55.855 54.840 0.023 0.000 0.747 143 L CB -0.547 41.521 42.059 0.014 0.000 0.896 143 L HN 0.619 nan 8.230 nan 0.000 0.432 147 E N 2.764 122.955 120.200 -0.015 0.000 2.072 147 E HA -0.184 3.944 4.350 -0.371 0.000 0.191 147 E C 1.760 178.281 176.600 -0.131 0.000 0.985 147 E CA 1.494 57.863 56.400 -0.051 0.000 0.801 147 E CB 0.236 29.906 29.700 -0.050 0.000 0.750 147 E HN 0.360 nan 8.360 nan 0.000 0.452 148 K N -0.606 119.642 120.400 -0.254 0.000 2.057 148 K HA -0.092 4.006 4.320 -0.371 0.000 0.206 148 K C 0.204 176.398 176.600 -0.676 0.000 1.050 148 K CA 0.871 56.799 56.287 -0.598 0.000 0.935 148 K CB 0.071 31.942 32.500 -1.047 0.000 0.715 148 K HN 0.101 nan 8.250 nan 0.000 0.439 149 F N 0.572 120.534 119.950 0.021 0.000 2.542 149 F HA 0.240 4.545 4.527 -0.371 0.000 0.323 149 F C -1.936 173.884 175.800 0.034 0.000 1.411 149 F CA -2.474 55.541 58.000 0.025 0.000 1.124 149 F CB 1.057 40.069 39.000 0.021 0.000 1.331 149 F HN -0.092 nan 8.300 nan 0.000 0.560 150 P HA -0.135 nan 4.420 nan 0.000 0.218 150 P C 0.925 178.297 177.300 0.120 0.000 1.149 150 P CA 1.417 64.579 63.100 0.103 0.000 0.817 150 P CB 0.513 32.246 31.700 0.056 0.000 0.785 151 E N -0.152 120.130 120.200 0.137 0.000 2.152 151 E HA -0.076 4.052 4.350 -0.371 0.000 0.192 151 E C 2.115 178.836 176.600 0.202 0.000 0.983 151 E CA 0.720 57.206 56.400 0.143 0.000 0.818 151 E CB -1.191 28.590 29.700 0.134 0.000 0.758 151 E HN 0.074 nan 8.360 nan 0.000 0.467 152 V N 0.929 120.958 119.914 0.191 0.000 2.379 152 V HA -0.188 3.710 4.120 -0.371 0.000 0.245 152 V C 2.235 178.423 176.094 0.157 0.000 1.044 152 V CA 1.621 64.015 62.300 0.156 0.000 1.036 152 V CB -0.874 30.977 31.823 0.047 0.000 0.664 152 V HN 0.321 nan 8.190 nan 0.000 0.453 153 A N 0.195 123.103 122.820 0.147 0.000 1.978 153 A HA -0.191 3.906 4.320 -0.371 0.000 0.220 153 A C 2.259 179.913 177.584 0.117 0.000 1.170 153 A CA 1.693 53.801 52.037 0.119 0.000 0.636 153 A CB -0.384 18.682 19.000 0.109 0.000 0.810 153 A HN 0.549 nan 8.150 nan 0.000 0.448 154 R N -2.313 118.263 120.500 0.126 0.000 2.427 154 R HA 0.282 4.399 4.340 -0.371 0.000 0.262 154 R C 0.081 176.449 176.300 0.113 0.000 0.943 154 R CA -0.562 55.596 56.100 0.096 0.000 1.081 154 R CB -0.047 30.289 30.300 0.060 0.000 1.166 154 R HN 0.492 nan 8.270 nan 0.000 0.534 155 F N 0.000 119.962 119.950 0.019 0.000 2.286 155 F HA 0.000 4.304 4.527 -0.371 0.000 0.279 155 F CA 0.000 58.008 58.000 0.013 0.000 1.383 155 F CB 0.000 39.005 39.000 0.009 0.000 1.145 155 F HN 0.000 nan 8.300 nan 0.000 0.574