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 1qb7_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFKEVSPNSF LLDDSHALSQ LLKKSYRWYS PVFSPRNVPR FADVSSITES DATA SEQUENCE PETLKAIRDF LVQRYRAMSP APTHILGFDA RGFLFGPMIA VELEIPFVLM DATA SEQUENCE RKADKNAGLL IRSEPYEKEY KEAAPEVMTI RYGSIGKGSR VVLIDDVLAT DATA SEQUENCE GGTALSGLQL VEASDAVVVE MVSILSIPFL KAAEKIHSTA NSRYKDIKFI DATA SEQUENCE SLLSDDALTE ENCGDSKNYT GPRVLSCGDV LAEHPH 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.237 177.300 -0.105 0.000 1.155 2 P CA 0.000 63.106 63.100 0.009 0.000 0.800 2 P CB 0.000 31.749 31.700 0.082 0.000 0.726 3 F N 0.903 120.924 119.950 0.119 0.000 2.420 3 F HA 0.392 4.915 4.527 -0.006 0.000 0.352 3 F C 1.297 177.262 175.800 0.275 0.000 1.108 3 F CA 0.020 58.121 58.000 0.170 0.000 1.162 3 F CB 1.324 40.399 39.000 0.126 0.000 1.118 3 F HN -0.109 nan 8.300 nan 0.000 0.510 4 K N 2.266 122.908 120.400 0.404 0.000 2.159 4 K HA 0.205 4.523 4.320 -0.004 0.000 0.266 4 K C -0.384 176.370 176.600 0.257 0.000 0.975 4 K CA -0.846 55.621 56.287 0.300 0.000 0.865 4 K CB 1.571 34.157 32.500 0.144 0.000 1.087 4 K HN 0.558 nan 8.250 nan 0.000 0.446 5 E N 3.169 123.421 120.200 0.087 0.000 2.029 5 E HA -0.005 4.342 4.350 -0.004 0.000 0.276 5 E C 0.797 177.293 176.600 -0.173 0.000 1.163 5 E CA -0.316 55.879 56.400 -0.341 0.000 0.909 5 E CB 0.510 29.981 29.700 -0.381 0.000 1.046 5 E HN 0.538 nan 8.360 nan 0.000 0.406 6 V N 1.499 121.325 119.914 -0.146 0.000 2.871 6 V HA 0.050 4.167 4.120 -0.004 0.000 0.256 6 V C 0.584 176.628 176.094 -0.084 0.000 1.082 6 V CA 0.921 63.178 62.300 -0.072 0.000 1.105 6 V CB -0.533 31.272 31.823 -0.029 0.000 0.713 6 V HN 0.492 nan 8.190 nan 0.000 0.473 7 S N -2.207 113.415 115.700 -0.129 0.000 2.587 7 S HA 0.573 5.041 4.470 -0.004 0.000 0.269 7 S C -3.444 171.079 174.600 -0.129 0.000 1.154 7 S CA -1.224 56.922 58.200 -0.091 0.000 0.824 7 S CB 1.022 64.193 63.200 -0.049 0.000 1.118 7 S HN 0.064 nan 8.310 nan 0.000 0.462 8 P HA 0.178 nan 4.420 nan 0.000 0.255 8 P C -0.148 177.091 177.300 -0.101 0.000 1.161 8 P CA 1.174 64.212 63.100 -0.102 0.000 0.768 8 P CB -0.620 31.036 31.700 -0.074 0.000 0.746 9 N N 0.044 118.657 118.700 -0.145 0.000 2.725 9 N HA -0.202 4.536 4.740 -0.004 0.000 0.249 9 N C -0.611 175.061 175.510 0.269 0.000 1.103 9 N CA 0.860 53.951 53.050 0.069 0.000 0.707 9 N CB -0.873 37.616 38.487 0.005 0.000 1.043 9 N HN 0.313 nan 8.380 nan 0.000 0.553 10 S N 0.279 115.909 115.700 -0.117 0.000 2.756 10 S HA 0.653 5.121 4.470 -0.004 0.000 0.303 10 S C -1.085 173.380 174.600 -0.226 0.000 1.135 10 S CA -0.656 57.580 58.200 0.059 0.000 1.066 10 S CB 0.385 63.613 63.200 0.046 0.000 1.008 10 S HN 0.236 nan 8.310 nan 0.000 0.482 11 F N 3.548 123.596 119.950 0.163 0.000 2.492 11 F HA 0.728 5.255 4.527 -0.000 0.000 0.327 11 F C -0.223 175.744 175.800 0.279 0.000 1.079 11 F CA -1.053 57.065 58.000 0.197 0.000 0.967 11 F CB 1.608 40.717 39.000 0.182 0.000 1.169 11 F HN 0.400 nan 8.300 nan 0.000 0.472 12 L N 3.628 125.122 121.223 0.452 0.000 2.385 12 L HA 0.605 4.943 4.340 -0.004 0.000 0.273 12 L C -1.174 175.821 176.870 0.208 0.000 0.990 12 L CA -0.913 54.117 54.840 0.317 0.000 0.821 12 L CB 1.495 43.638 42.059 0.140 0.000 1.279 12 L HN 0.560 nan 8.230 nan 0.000 0.412 13 L N 3.805 125.013 121.223 -0.026 0.000 2.499 13 L HA 0.153 4.491 4.340 -0.004 0.000 0.273 13 L C -0.009 176.727 176.870 -0.223 0.000 1.195 13 L CA 0.458 54.999 54.840 -0.499 0.000 0.882 13 L CB 0.109 41.742 42.059 -0.709 0.000 1.133 13 L HN 0.808 nan 8.230 nan 0.000 0.483 14 D N 2.287 122.578 120.400 -0.182 0.000 2.487 14 D HA -0.059 4.578 4.640 -0.004 0.000 0.243 14 D C 0.783 177.051 176.300 -0.053 0.000 1.154 14 D CA 0.358 54.320 54.000 -0.063 0.000 0.876 14 D CB 0.778 41.565 40.800 -0.023 0.000 1.161 14 D HN 0.711 nan 8.370 nan 0.000 0.478 15 D N 1.324 121.707 120.400 -0.030 0.000 2.384 15 D HA -0.190 4.448 4.640 -0.004 0.000 0.222 15 D C 1.435 177.732 176.300 -0.006 0.000 0.976 15 D CA 1.033 55.020 54.000 -0.021 0.000 0.915 15 D CB -0.338 40.453 40.800 -0.014 0.000 0.896 15 D HN 0.254 nan 8.370 nan 0.000 0.523 16 S N -1.317 114.384 115.700 0.001 0.000 2.470 16 S HA -0.137 4.331 4.470 -0.004 0.000 0.225 16 S C 1.045 175.641 174.600 -0.006 0.000 1.006 16 S CA -0.396 57.801 58.200 -0.005 0.000 0.934 16 S CB -0.768 62.426 63.200 -0.009 0.000 0.778 16 S HN 0.407 nan 8.310 nan 0.000 0.517 17 H N 1.642 120.662 119.070 -0.083 0.000 3.001 17 H HA 0.290 4.843 4.556 -0.005 0.000 0.334 17 H C 1.600 176.875 175.328 -0.088 0.000 1.034 17 H CA 0.734 56.724 56.048 -0.096 0.000 1.420 17 H CB 1.093 30.751 29.762 -0.173 0.000 1.405 17 H HN 0.291 nan 8.280 nan 0.000 0.593 18 A N 5.469 128.190 122.820 -0.165 0.000 1.948 18 A HA -0.213 4.105 4.320 -0.004 0.000 0.220 18 A C 2.377 180.020 177.584 0.099 0.000 1.177 18 A CA 1.577 53.597 52.037 -0.029 0.000 0.636 18 A CB -0.444 18.501 19.000 -0.091 0.000 0.815 18 A HN 0.666 nan 8.150 nan 0.000 0.449 19 L N -0.290 121.115 121.223 0.304 0.000 2.056 19 L HA -0.069 4.268 4.340 -0.004 0.000 0.207 19 L C 2.548 179.388 176.870 -0.051 0.000 1.078 19 L CA 2.629 57.495 54.840 0.044 0.000 0.749 19 L CB -0.880 41.053 42.059 -0.209 0.000 0.901 19 L HN 0.338 nan 8.230 nan 0.000 0.433 20 S N -1.326 114.338 115.700 -0.060 0.000 2.368 20 S HA -0.198 4.269 4.470 -0.004 0.000 0.225 20 S C 1.949 176.541 174.600 -0.013 0.000 1.030 20 S CA 1.223 59.382 58.200 -0.069 0.000 0.999 20 S CB -0.250 62.905 63.200 -0.075 0.000 0.844 20 S HN 0.623 nan 8.310 nan 0.000 0.459 21 Q N 0.237 120.039 119.800 0.004 0.000 2.079 21 Q HA -0.044 4.294 4.340 -0.004 0.000 0.200 21 Q C 2.217 178.224 176.000 0.010 0.000 0.974 21 Q CA 0.968 56.775 55.803 0.007 0.000 0.840 21 Q CB -0.731 28.008 28.738 0.001 0.000 0.898 21 Q HN 0.483 nan 8.270 nan 0.000 0.430 22 L N 0.682 121.909 121.223 0.006 0.000 2.083 22 L HA -0.114 4.224 4.340 -0.004 0.000 0.209 22 L C 2.172 179.042 176.870 0.000 0.000 1.083 22 L CA 1.345 56.186 54.840 0.002 0.000 0.752 22 L CB -0.680 41.379 42.059 0.000 0.000 0.899 22 L HN 0.137 nan 8.230 nan 0.000 0.433 23 L N -0.745 120.480 121.223 0.004 0.000 2.056 23 L HA -0.230 4.107 4.340 -0.004 0.000 0.207 23 L C 2.585 179.535 176.870 0.133 0.000 1.078 23 L CA 1.504 56.364 54.840 0.033 0.000 0.749 23 L CB -0.557 41.538 42.059 0.060 0.000 0.901 23 L HN 0.281 nan 8.230 nan 0.000 0.433 24 K N 0.658 121.118 120.400 0.101 0.000 2.147 24 K HA -0.241 4.077 4.320 -0.004 0.000 0.205 24 K C 2.220 178.874 176.600 0.089 0.000 1.049 24 K CA 1.437 57.787 56.287 0.105 0.000 0.936 24 K CB 0.063 32.596 32.500 0.055 0.000 0.722 24 K HN 0.136 nan 8.250 nan 0.000 0.446 25 K N -0.183 120.248 120.400 0.052 0.000 2.076 25 K HA -0.033 4.285 4.320 -0.004 0.000 0.204 25 K C 1.838 178.454 176.600 0.027 0.000 1.051 25 K CA 1.459 57.764 56.287 0.030 0.000 0.949 25 K CB 0.103 32.610 32.500 0.011 0.000 0.726 25 K HN 0.029 nan 8.250 nan 0.000 0.443 26 S N -0.178 115.534 115.700 0.020 0.000 2.388 26 S HA -0.014 4.454 4.470 -0.004 0.000 0.223 26 S C 0.120 174.731 174.600 0.017 0.000 1.034 26 S CA 0.134 58.327 58.200 -0.011 0.000 0.963 26 S CB -0.255 62.905 63.200 -0.066 0.000 0.827 26 S HN 0.222 nan 8.310 nan 0.000 0.481 27 Y N 2.845 123.161 120.300 0.027 0.000 2.805 27 Y HA 0.127 4.674 4.550 -0.004 0.000 0.337 27 Y C 0.833 176.746 175.900 0.022 0.000 1.252 27 Y CA 0.419 58.547 58.100 0.046 0.000 1.515 27 Y CB 0.337 38.834 38.460 0.061 0.000 1.305 27 Y HN -0.004 nan 8.280 nan 0.000 0.600 28 R N 4.977 125.667 120.500 0.315 0.000 2.575 28 R HA 0.276 4.613 4.340 -0.004 0.000 0.293 28 R C -1.032 175.335 176.300 0.113 0.000 0.983 28 R CA -0.663 55.453 56.100 0.027 0.000 0.887 28 R CB 1.571 31.827 30.300 -0.074 0.000 1.184 28 R HN 0.886 nan 8.270 nan 0.000 0.445 29 W N 2.726 123.930 121.300 -0.161 0.000 2.719 29 W HA 0.619 5.276 4.660 -0.004 0.000 0.352 29 W C -1.516 174.829 176.519 -0.290 0.000 1.085 29 W CA -1.009 56.298 57.345 -0.063 0.000 1.187 29 W CB 0.595 30.028 29.460 -0.046 0.000 1.417 29 W HN 0.356 nan 8.180 nan 0.000 0.557 30 Y N 1.305 121.948 120.300 0.571 0.000 2.477 30 Y HA 0.323 4.871 4.550 -0.004 0.000 0.347 30 Y C 0.806 177.051 175.900 0.575 0.000 0.981 30 Y CA -0.923 57.415 58.100 0.396 0.000 1.033 30 Y CB 2.309 40.941 38.460 0.287 0.000 1.245 30 Y HN 0.460 nan 8.280 nan 0.000 0.455 31 S N 1.466 117.554 115.700 0.646 0.000 2.645 31 S HA 0.308 4.776 4.470 -0.004 0.000 0.266 31 S C -2.127 172.706 174.600 0.388 0.000 1.258 31 S CA -1.086 57.426 58.200 0.520 0.000 0.990 31 S CB 1.440 64.924 63.200 0.473 0.000 0.967 31 S HN 0.433 nan 8.310 nan 0.000 0.556 32 P HA -0.183 nan 4.420 nan 0.000 0.217 32 P C 1.611 178.959 177.300 0.081 0.000 1.162 32 P CA 1.093 64.275 63.100 0.135 0.000 0.901 32 P CB -0.166 31.589 31.700 0.091 0.000 0.793 33 V N -2.222 117.727 119.914 0.059 0.000 2.867 33 V HA -0.158 3.960 4.120 -0.004 0.000 0.260 33 V C 1.131 177.058 176.094 -0.277 0.000 1.099 33 V CA 1.698 63.920 62.300 -0.130 0.000 1.122 33 V CB -0.988 30.707 31.823 -0.213 0.000 0.708 33 V HN -0.016 nan 8.190 nan 0.000 0.490 34 F N -0.050 119.963 119.950 0.105 0.000 2.683 34 F HA 0.413 4.938 4.527 -0.004 0.000 0.306 34 F C 0.849 176.639 175.800 -0.017 0.000 1.102 34 F CA 0.360 58.413 58.000 0.088 0.000 1.244 34 F CB 0.446 39.581 39.000 0.225 0.000 1.029 34 F HN 0.226 nan 8.300 nan 0.000 0.545 35 S N -0.006 115.740 115.700 0.076 0.000 2.697 35 S HA 0.547 5.015 4.470 -0.004 0.000 0.289 35 S C -2.306 172.151 174.600 -0.239 0.000 1.149 35 S CA -1.120 56.992 58.200 -0.146 0.000 0.850 35 S CB 1.893 65.038 63.200 -0.091 0.000 1.151 35 S HN -0.110 nan 8.310 nan 0.000 0.491 36 P HA 0.285 nan 4.420 nan 0.000 0.257 36 P C 0.065 177.233 177.300 -0.219 0.000 1.241 36 P CA 0.059 62.980 63.100 -0.299 0.000 0.816 36 P CB 0.314 31.816 31.700 -0.330 0.000 1.150 37 R N 0.328 120.682 120.500 -0.243 0.000 2.807 37 R HA 0.341 4.679 4.340 -0.004 0.000 0.276 37 R C -0.135 176.184 176.300 0.030 0.000 0.979 37 R CA -0.672 55.404 56.100 -0.040 0.000 0.928 37 R CB 1.330 31.697 30.300 0.112 0.000 1.191 37 R HN -0.160 nan 8.270 nan 0.000 0.471 38 N N 2.643 121.374 118.700 0.051 0.000 3.188 38 N HA 0.127 4.865 4.740 -0.004 0.000 0.279 38 N C -1.011 174.545 175.510 0.078 0.000 1.213 38 N CA -0.221 52.862 53.050 0.055 0.000 1.138 38 N CB 0.436 38.941 38.487 0.029 0.000 1.417 38 N HN 0.259 nan 8.380 nan 0.000 0.526 39 V N 0.172 120.156 119.914 0.117 0.000 2.914 39 V HA 0.529 4.647 4.120 -0.004 0.000 0.314 39 V C -2.033 174.113 176.094 0.087 0.000 1.084 39 V CA -1.856 60.505 62.300 0.102 0.000 0.963 39 V CB 1.541 33.448 31.823 0.141 0.000 1.025 39 V HN 0.102 nan 8.190 nan 0.000 0.432 40 P HA -0.052 nan 4.420 nan 0.000 0.214 40 P C 0.054 177.318 177.300 -0.060 0.000 1.163 40 P CA 1.561 64.633 63.100 -0.047 0.000 0.889 40 P CB 0.089 31.697 31.700 -0.154 0.000 0.790 41 R N -1.443 118.979 120.500 -0.131 0.000 2.507 41 R HA 0.318 4.655 4.340 -0.004 0.000 0.298 41 R C -1.192 175.172 176.300 0.108 0.000 1.087 41 R CA -0.634 55.377 56.100 -0.149 0.000 0.917 41 R CB 0.646 30.392 30.300 -0.924 0.000 1.173 41 R HN 0.004 nan 8.270 nan 0.000 0.472 42 F N 2.796 122.879 119.950 0.222 0.000 2.404 42 F HA 0.362 4.887 4.527 -0.003 0.000 0.359 42 F C 0.249 176.236 175.800 0.310 0.000 1.134 42 F CA -0.536 57.598 58.000 0.223 0.000 1.160 42 F CB 0.704 39.851 39.000 0.245 0.000 1.186 42 F HN 0.588 nan 8.300 nan 0.000 0.526 43 A N 5.302 128.014 122.820 -0.181 0.000 2.410 43 A HA 0.137 4.455 4.320 -0.004 0.000 0.292 43 A C -0.283 177.319 177.584 0.031 0.000 1.232 43 A CA -0.519 51.496 52.037 -0.038 0.000 0.893 43 A CB -0.407 18.404 19.000 -0.315 0.000 1.131 43 A HN 0.716 nan 8.150 nan 0.000 0.530 44 D N 2.866 123.509 120.400 0.404 0.000 2.358 44 D HA 0.043 4.681 4.640 -0.004 0.000 0.258 44 D C 1.058 177.571 176.300 0.355 0.000 1.223 44 D CA 0.183 54.450 54.000 0.446 0.000 0.886 44 D CB 1.167 42.323 40.800 0.594 0.000 1.120 44 D HN 0.192 nan 8.370 nan 0.000 0.482 45 V N 3.723 123.801 119.914 0.273 0.000 2.720 45 V HA -0.191 3.927 4.120 -0.004 0.000 0.256 45 V C 1.930 178.113 176.094 0.149 0.000 1.082 45 V CA 1.927 64.366 62.300 0.233 0.000 1.101 45 V CB -0.185 31.783 31.823 0.241 0.000 0.693 45 V HN 0.583 nan 8.190 nan 0.000 0.479 46 S N 0.575 116.363 115.700 0.146 0.000 2.399 46 S HA -0.158 4.309 4.470 -0.004 0.000 0.231 46 S C 2.073 176.713 174.600 0.068 0.000 1.022 46 S CA 1.532 59.786 58.200 0.089 0.000 0.983 46 S CB -0.309 62.945 63.200 0.090 0.000 0.803 46 S HN 0.938 nan 8.310 nan 0.000 0.480 47 S N 1.145 116.901 115.700 0.093 0.000 2.474 47 S HA 0.013 4.481 4.470 -0.004 0.000 0.235 47 S C 1.549 176.110 174.600 -0.064 0.000 0.997 47 S CA 0.562 58.786 58.200 0.040 0.000 0.949 47 S CB -0.339 62.917 63.200 0.093 0.000 0.766 47 S HN 0.320 nan 8.310 nan 0.000 0.517 48 I N 2.772 123.285 120.570 -0.095 0.000 2.512 48 I HA -0.017 4.151 4.170 -0.004 0.000 0.247 48 I C 2.921 179.045 176.117 0.012 0.000 1.094 48 I CA 1.665 62.905 61.300 -0.100 0.000 1.427 48 I CB -2.033 35.901 38.000 -0.110 0.000 1.149 48 I HN 0.546 nan 8.210 nan 0.000 0.438 49 T N -1.314 113.254 114.554 0.023 0.000 2.915 49 T HA -0.104 4.244 4.350 -0.004 0.000 0.269 49 T C 1.441 176.129 174.700 -0.020 0.000 1.071 49 T CA 1.091 63.176 62.100 -0.026 0.000 1.132 49 T CB -0.396 68.414 68.868 -0.097 0.000 0.878 49 T HN 0.359 nan 8.240 nan 0.000 0.479 50 E N 1.027 121.222 120.200 -0.009 0.000 2.481 50 E HA 0.125 4.473 4.350 -0.004 0.000 0.195 50 E C 0.546 177.141 176.600 -0.008 0.000 1.047 50 E CA -0.091 56.304 56.400 -0.007 0.000 0.867 50 E CB 0.226 29.927 29.700 0.002 0.000 0.858 50 E HN 0.414 nan 8.360 nan 0.000 0.513 51 S N 1.234 116.929 115.700 -0.010 0.000 2.466 51 S HA 0.186 4.653 4.470 -0.004 0.000 0.313 51 S C -2.027 172.572 174.600 -0.001 0.000 1.078 51 S CA -1.987 56.207 58.200 -0.010 0.000 1.115 51 S CB 0.751 63.938 63.200 -0.021 0.000 1.006 51 S HN -0.166 nan 8.310 nan 0.000 0.487 52 P HA -0.169 nan 4.420 nan 0.000 0.215 52 P C 1.283 178.590 177.300 0.011 0.000 1.157 52 P CA 1.040 64.142 63.100 0.003 0.000 0.874 52 P CB 0.194 31.894 31.700 -0.000 0.000 0.790 53 E N -1.149 119.056 120.200 0.008 0.000 2.106 53 E HA -0.138 4.210 4.350 -0.004 0.000 0.192 53 E C 1.525 178.136 176.600 0.019 0.000 0.984 53 E CA 1.539 57.947 56.400 0.012 0.000 0.806 53 E CB -0.274 29.430 29.700 0.006 0.000 0.750 53 E HN 0.174 nan 8.360 nan 0.000 0.458 54 T N 1.399 115.959 114.554 0.011 0.000 2.777 54 T HA -0.136 4.211 4.350 -0.004 0.000 0.266 54 T C 1.785 176.509 174.700 0.040 0.000 1.040 54 T CA 0.821 62.926 62.100 0.008 0.000 1.141 54 T CB -0.220 68.634 68.868 -0.025 0.000 0.868 54 T HN 0.084 nan 8.240 nan 0.000 0.444 55 L N 1.435 122.693 121.223 0.058 0.000 2.046 55 L HA 0.017 4.355 4.340 -0.004 0.000 0.208 55 L C 2.387 179.315 176.870 0.097 0.000 1.077 55 L CA 1.805 56.708 54.840 0.106 0.000 0.747 55 L CB -0.481 41.619 42.059 0.068 0.000 0.896 55 L HN 0.096 nan 8.230 nan 0.000 0.432 56 K N -0.978 119.461 120.400 0.064 0.000 2.097 56 K HA -0.151 4.167 4.320 -0.004 0.000 0.206 56 K C 1.981 178.629 176.600 0.080 0.000 1.049 56 K CA 1.198 57.523 56.287 0.062 0.000 0.933 56 K CB -0.174 32.352 32.500 0.042 0.000 0.717 56 K HN 0.415 nan 8.250 nan 0.000 0.442 57 A N 1.269 124.133 122.820 0.074 0.000 1.902 57 A HA -0.132 4.186 4.320 -0.004 0.000 0.217 57 A C 2.047 179.702 177.584 0.119 0.000 1.181 57 A CA 1.385 53.477 52.037 0.092 0.000 0.623 57 A CB -0.502 18.535 19.000 0.062 0.000 0.818 57 A HN 0.330 nan 8.150 nan 0.000 0.443 58 I N -1.223 119.404 120.570 0.096 0.000 2.202 58 I HA -0.220 3.948 4.170 -0.004 0.000 0.242 58 I C 2.761 178.981 176.117 0.171 0.000 1.091 58 I CA 1.272 62.635 61.300 0.105 0.000 1.368 58 I CB -0.355 37.690 38.000 0.075 0.000 1.058 58 I HN 0.287 nan 8.210 nan 0.000 0.410 59 R N 1.290 121.885 120.500 0.157 0.000 2.080 59 R HA -0.204 4.133 4.340 -0.004 0.000 0.236 59 R C 1.761 178.137 176.300 0.126 0.000 1.137 59 R CA 2.162 58.347 56.100 0.143 0.000 0.943 59 R CB -0.698 29.667 30.300 0.108 0.000 0.846 59 R HN 0.325 nan 8.270 nan 0.000 0.431 60 D N -0.217 120.254 120.400 0.119 0.000 2.104 60 D HA -0.179 4.459 4.640 -0.004 0.000 0.194 60 D C 1.728 178.089 176.300 0.101 0.000 0.994 60 D CA 1.138 55.197 54.000 0.099 0.000 0.830 60 D CB -0.534 40.326 40.800 0.100 0.000 0.959 60 D HN 0.197 nan 8.370 nan 0.000 0.452 61 F N 1.259 121.219 119.950 0.017 0.000 2.075 61 F HA -0.142 4.386 4.527 0.002 0.000 0.297 61 F C 2.240 178.006 175.800 -0.057 0.000 1.113 61 F CA 1.278 59.270 58.000 -0.014 0.000 1.218 61 F CB -0.280 38.693 39.000 -0.045 0.000 0.984 61 F HN -0.123 nan 8.300 nan 0.000 0.472 62 L N -0.713 120.580 121.223 0.118 0.000 2.093 62 L HA -0.200 4.138 4.340 -0.004 0.000 0.208 62 L C 2.334 179.122 176.870 -0.138 0.000 1.085 62 L CA 0.772 55.579 54.840 -0.055 0.000 0.755 62 L CB -0.803 41.376 42.059 0.199 0.000 0.904 62 L HN 0.056 nan 8.230 nan 0.000 0.435 63 V N -0.329 119.590 119.914 0.010 0.000 2.295 63 V HA -0.318 3.800 4.120 -0.004 0.000 0.246 63 V C 2.459 178.515 176.094 -0.063 0.000 1.049 63 V CA 1.760 64.085 62.300 0.041 0.000 1.024 63 V CB -0.501 31.353 31.823 0.052 0.000 0.648 63 V HN 0.489 nan 8.190 nan 0.000 0.447 64 Q N -0.522 119.192 119.800 -0.143 0.000 2.084 64 Q HA -0.245 4.092 4.340 -0.004 0.000 0.202 64 Q C 2.456 178.290 176.000 -0.276 0.000 0.978 64 Q CA 1.914 57.607 55.803 -0.184 0.000 0.844 64 Q CB -0.298 28.317 28.738 -0.205 0.000 0.898 64 Q HN 0.544 nan 8.270 nan 0.000 0.426 65 R N -0.154 120.059 120.500 -0.479 0.000 2.080 65 R HA -0.198 4.139 4.340 -0.004 0.000 0.236 65 R C 1.709 177.743 176.300 -0.443 0.000 1.137 65 R CA 1.670 57.423 56.100 -0.578 0.000 0.943 65 R CB -0.168 29.615 30.300 -0.861 0.000 0.846 65 R HN 0.274 nan 8.270 nan 0.000 0.431 66 Y N 0.057 120.303 120.300 -0.090 0.000 2.373 66 Y HA 0.035 4.581 4.550 -0.006 0.000 0.293 66 Y C 2.366 178.235 175.900 -0.052 0.000 1.129 66 Y CA 0.770 58.834 58.100 -0.060 0.000 1.226 66 Y CB -0.212 38.226 38.460 -0.036 0.000 1.000 66 Y HN 0.032 nan 8.280 nan 0.000 0.549 67 R N -0.366 120.159 120.500 0.043 0.000 2.115 67 R HA -0.020 4.317 4.340 -0.004 0.000 0.226 67 R C 2.238 178.532 176.300 -0.009 0.000 1.100 67 R CA 0.977 57.087 56.100 0.017 0.000 0.980 67 R CB -0.300 29.997 30.300 -0.004 0.000 0.875 67 R HN 0.277 nan 8.270 nan 0.000 0.445 68 A N 0.499 123.293 122.820 -0.043 0.000 2.123 68 A HA 0.054 4.372 4.320 -0.004 0.000 0.214 68 A C 1.131 178.695 177.584 -0.033 0.000 1.152 68 A CA -0.090 51.918 52.037 -0.049 0.000 0.728 68 A CB -0.072 18.878 19.000 -0.083 0.000 0.814 68 A HN 0.190 nan 8.150 nan 0.000 0.464 69 M N 0.661 120.253 119.600 -0.014 0.000 2.238 69 M HA 0.305 4.783 4.480 -0.004 0.000 0.347 69 M C -0.299 176.009 176.300 0.013 0.000 1.173 69 M CA 0.353 55.658 55.300 0.009 0.000 1.147 69 M CB 0.619 33.263 32.600 0.073 0.000 1.547 69 M HN 0.148 nan 8.290 nan 0.000 0.455 70 S N 5.642 121.344 115.700 0.003 0.000 2.668 70 S HA 0.625 5.093 4.470 -0.004 0.000 0.277 70 S C -2.429 172.171 174.600 -0.000 0.000 1.170 70 S CA -1.215 56.986 58.200 0.002 0.000 0.994 70 S CB 1.063 64.261 63.200 -0.003 0.000 1.051 70 S HN 0.725 nan 8.310 nan 0.000 0.484 71 P HA 0.462 nan 4.420 nan 0.000 0.275 71 P C -0.382 176.923 177.300 0.008 0.000 1.228 71 P CA -0.487 62.615 63.100 0.002 0.000 0.786 71 P CB 0.759 32.459 31.700 0.000 0.000 0.927 72 A N 4.385 127.210 122.820 0.009 0.000 2.445 72 A HA 0.409 4.727 4.320 -0.004 0.000 0.242 72 A C -2.083 175.498 177.584 -0.005 0.000 1.075 72 A CA -1.047 51.000 52.037 0.016 0.000 0.777 72 A CB -1.102 17.905 19.000 0.012 0.000 1.013 72 A HN 0.435 nan 8.150 nan 0.000 0.493 73 P HA 0.158 nan 4.420 nan 0.000 0.271 73 P C 0.844 178.103 177.300 -0.068 0.000 1.218 73 P CA 0.358 63.414 63.100 -0.072 0.000 0.780 73 P CB 0.735 32.314 31.700 -0.202 0.000 0.901 74 T N -2.225 112.304 114.554 -0.042 0.000 2.990 74 T HA 0.171 4.519 4.350 -0.004 0.000 0.249 74 T C 0.178 174.681 174.700 -0.327 0.000 1.039 74 T CA 0.428 62.455 62.100 -0.121 0.000 1.036 74 T CB -0.328 68.534 68.868 -0.010 0.000 0.994 74 T HN 0.405 nan 8.240 nan 0.000 0.489 75 H N -0.464 118.554 119.070 -0.086 0.000 3.012 75 H HA 0.639 5.193 4.556 -0.002 0.000 0.367 75 H C -1.318 173.944 175.328 -0.109 0.000 1.211 75 H CA -1.066 54.931 56.048 -0.085 0.000 1.139 75 H CB 1.395 31.102 29.762 -0.092 0.000 1.838 75 H HN 0.038 nan 8.280 nan 0.000 0.550 76 I N 2.586 123.188 120.570 0.054 0.000 2.406 76 I HA 0.210 4.378 4.170 -0.004 0.000 0.290 76 I C -0.914 175.150 176.117 -0.087 0.000 0.999 76 I CA -0.604 60.713 61.300 0.029 0.000 1.124 76 I CB 1.563 39.684 38.000 0.202 0.000 1.289 76 I HN 0.336 nan 8.210 nan 0.000 0.441 77 L N 6.504 127.674 121.223 -0.088 0.000 2.316 77 L HA 0.763 5.101 4.340 -0.004 0.000 0.280 77 L C 0.021 176.899 176.870 0.012 0.000 1.006 77 L CA 0.069 54.818 54.840 -0.152 0.000 0.836 77 L CB 1.337 43.376 42.059 -0.033 0.000 1.221 77 L HN 0.636 nan 8.230 nan 0.000 0.418 78 G N 3.753 112.543 108.800 -0.017 0.000 2.389 78 G HA2 0.496 4.454 3.960 -0.004 0.000 0.328 78 G HA3 0.496 4.454 3.960 -0.004 0.000 0.328 78 G C -0.951 174.373 174.900 0.708 0.000 1.133 78 G CA -0.456 44.919 45.100 0.457 0.000 0.891 78 G HN 0.337 nan 8.290 nan 0.000 0.485 79 F N 0.687 120.806 119.950 0.281 0.000 2.396 79 F HA 0.272 4.797 4.527 -0.003 0.000 0.343 79 F C 0.635 176.340 175.800 -0.159 0.000 1.104 79 F CA -1.869 56.197 58.000 0.109 0.000 1.161 79 F CB 1.381 40.413 39.000 0.054 0.000 1.146 79 F HN 0.293 nan 8.300 nan 0.000 0.522 80 D N 1.736 122.028 120.400 -0.179 0.000 2.371 80 D HA 0.356 4.994 4.640 -0.004 0.000 0.256 80 D C 0.374 176.476 176.300 -0.330 0.000 1.193 80 D CA 0.216 53.770 54.000 -0.743 0.000 0.881 80 D CB 1.285 41.876 40.800 -0.349 0.000 1.143 80 D HN 0.604 nan 8.370 nan 0.000 0.473 81 A N 4.744 127.363 122.820 -0.335 0.000 2.287 81 A HA 0.086 4.404 4.320 -0.004 0.000 0.214 81 A C 1.867 179.289 177.584 -0.271 0.000 1.228 81 A CA -0.167 51.507 52.037 -0.605 0.000 0.939 81 A CB 0.216 19.043 19.000 -0.288 0.000 0.992 81 A HN 0.577 nan 8.150 nan 0.000 0.502 82 R N -0.008 120.460 120.500 -0.054 0.000 2.189 82 R HA -0.064 4.273 4.340 -0.004 0.000 0.223 82 R C 2.009 178.433 176.300 0.207 0.000 1.092 82 R CA 1.054 57.209 56.100 0.092 0.000 0.989 82 R CB -0.252 30.140 30.300 0.153 0.000 0.876 82 R HN 0.446 nan 8.270 nan 0.000 0.457 83 G N 0.333 109.263 108.800 0.216 0.000 2.484 83 G HA2 -0.169 3.789 3.960 -0.004 0.000 0.218 83 G HA3 -0.169 3.789 3.960 -0.004 0.000 0.218 83 G C 0.950 176.162 174.900 0.520 0.000 1.130 83 G CA 0.037 45.350 45.100 0.355 0.000 0.784 83 G HN 0.136 nan 8.290 nan 0.000 0.543 84 F N 0.905 120.974 119.950 0.197 0.000 2.365 84 F HA 0.171 4.696 4.527 -0.004 0.000 0.300 84 F C 2.406 178.101 175.800 -0.174 0.000 1.090 84 F CA -0.174 57.864 58.000 0.063 0.000 1.408 84 F CB -0.545 38.511 39.000 0.094 0.000 1.060 84 F HN 0.091 nan 8.300 nan 0.000 0.534 85 L N -2.162 119.049 121.223 -0.020 0.000 2.217 85 L HA -0.143 4.195 4.340 -0.004 0.000 0.211 85 L C 1.725 178.206 176.870 -0.648 0.000 1.107 85 L CA 1.047 55.635 54.840 -0.420 0.000 0.783 85 L CB -0.454 41.187 42.059 -0.696 0.000 0.919 85 L HN 0.009 nan 8.230 nan 0.000 0.442 86 F N -1.694 118.260 119.950 0.008 0.000 2.667 86 F HA 0.271 4.796 4.527 -0.004 0.000 0.288 86 F C 2.347 178.122 175.800 -0.041 0.000 1.086 86 F CA 0.321 58.320 58.000 -0.002 0.000 1.297 86 F CB -0.955 38.070 39.000 0.042 0.000 1.059 86 F HN -0.136 nan 8.300 nan 0.000 0.624 87 G N 1.996 110.846 108.800 0.083 0.000 2.480 87 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.216 87 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.216 87 G C -0.707 174.005 174.900 -0.313 0.000 1.200 87 G CA 1.071 46.162 45.100 -0.015 0.000 0.782 87 G HN 0.185 nan 8.290 nan 0.000 0.554 88 P HA -0.140 nan 4.420 nan 0.000 0.216 88 P C 2.245 179.431 177.300 -0.190 0.000 1.150 88 P CA 1.863 64.657 63.100 -0.510 0.000 0.843 88 P CB -0.217 31.150 31.700 -0.555 0.000 0.787 89 M N -3.324 116.199 119.600 -0.129 0.000 2.394 89 M HA -0.020 4.458 4.480 -0.004 0.000 0.264 89 M C 1.659 177.970 176.300 0.017 0.000 1.073 89 M CA 1.909 57.185 55.300 -0.040 0.000 1.111 89 M CB -0.887 31.704 32.600 -0.016 0.000 1.401 89 M HN -0.124 nan 8.290 nan 0.000 0.448 90 I N 1.140 121.737 120.570 0.045 0.000 2.429 90 I HA -0.002 4.166 4.170 -0.004 0.000 0.247 90 I C 2.940 179.102 176.117 0.075 0.000 1.099 90 I CA 0.812 62.171 61.300 0.099 0.000 1.422 90 I CB -0.559 37.542 38.000 0.170 0.000 1.112 90 I HN 0.368 nan 8.210 nan 0.000 0.430 91 A N 0.363 123.219 122.820 0.061 0.000 1.940 91 A HA -0.200 4.118 4.320 -0.004 0.000 0.219 91 A C 2.491 180.092 177.584 0.029 0.000 1.176 91 A CA 1.872 53.945 52.037 0.060 0.000 0.631 91 A CB -1.053 18.023 19.000 0.125 0.000 0.814 91 A HN 0.288 nan 8.150 nan 0.000 0.446 92 V N -0.061 119.858 119.914 0.009 0.000 2.490 92 V HA -0.175 3.943 4.120 -0.004 0.000 0.250 92 V C 2.340 178.439 176.094 0.008 0.000 1.061 92 V CA 2.480 64.780 62.300 0.000 0.000 1.064 92 V CB -0.491 31.322 31.823 -0.016 0.000 0.670 92 V HN 0.575 nan 8.190 nan 0.000 0.461 93 E N -0.055 120.157 120.200 0.019 0.000 2.076 93 E HA -0.030 4.317 4.350 -0.004 0.000 0.190 93 E C 2.078 178.692 176.600 0.024 0.000 0.979 93 E CA 1.067 57.481 56.400 0.023 0.000 0.807 93 E CB -0.264 29.457 29.700 0.035 0.000 0.761 93 E HN 0.554 nan 8.360 nan 0.000 0.454 94 L N 0.577 121.820 121.223 0.033 0.000 2.478 94 L HA -0.006 4.332 4.340 -0.004 0.000 0.223 94 L C 0.148 177.019 176.870 0.003 0.000 1.140 94 L CA 0.359 55.216 54.840 0.028 0.000 0.842 94 L CB -0.441 41.642 42.059 0.039 0.000 0.953 94 L HN 0.091 nan 8.230 nan 0.000 0.452 95 E N 0.860 121.060 120.200 -0.000 0.000 2.340 95 E HA -0.219 4.129 4.350 -0.004 0.000 0.240 95 E C -0.278 176.302 176.600 -0.034 0.000 1.154 95 E CA 0.463 56.856 56.400 -0.013 0.000 0.717 95 E CB -1.686 28.006 29.700 -0.013 0.000 1.250 95 E HN 0.647 nan 8.360 nan 0.000 0.386 96 I N -4.562 115.986 120.570 -0.037 0.000 3.002 96 I HA 0.712 4.880 4.170 -0.004 0.000 0.310 96 I C -2.570 173.514 176.117 -0.055 0.000 1.087 96 I CA -3.162 58.085 61.300 -0.088 0.000 1.017 96 I CB 1.828 39.755 38.000 -0.122 0.000 1.226 96 I HN -0.327 nan 8.210 nan 0.000 0.443 97 P HA 0.145 nan 4.420 nan 0.000 0.269 97 P C -1.313 176.040 177.300 0.088 0.000 1.209 97 P CA 0.245 63.340 63.100 -0.007 0.000 0.776 97 P CB 0.224 31.910 31.700 -0.022 0.000 0.876 98 F N 3.833 123.775 119.950 -0.013 0.000 2.402 98 F HA 0.425 4.949 4.527 -0.005 0.000 0.355 98 F C -0.950 174.842 175.800 -0.014 0.000 1.123 98 F CA -0.777 57.214 58.000 -0.014 0.000 1.021 98 F CB 0.780 39.752 39.000 -0.046 0.000 1.160 98 F HN -0.025 nan 8.300 nan 0.000 0.451 99 V N 6.660 126.175 119.914 -0.665 0.000 2.612 99 V HA 0.398 4.516 4.120 -0.004 0.000 0.301 99 V C -0.456 175.203 176.094 -0.726 0.000 1.046 99 V CA -0.807 61.198 62.300 -0.492 0.000 0.946 99 V CB 1.552 33.228 31.823 -0.245 0.000 1.003 99 V HN 0.510 nan 8.190 nan 0.000 0.459 100 L N 4.490 125.495 121.223 -0.363 0.000 2.282 100 L HA 0.555 4.893 4.340 -0.004 0.000 0.288 100 L C -0.157 176.756 176.870 0.072 0.000 1.033 100 L CA 0.055 54.817 54.840 -0.130 0.000 0.807 100 L CB 1.295 43.300 42.059 -0.091 0.000 1.209 100 L HN 0.641 nan 8.230 nan 0.000 0.423 101 M N 4.831 124.562 119.600 0.218 0.000 2.061 101 M HA 0.536 5.014 4.480 -0.004 0.000 0.346 101 M C -0.861 175.523 176.300 0.139 0.000 1.112 101 M CA -0.052 55.312 55.300 0.107 0.000 1.021 101 M CB 0.249 32.856 32.600 0.012 0.000 1.530 101 M HN 0.618 nan 8.290 nan 0.000 0.437 102 R N 3.137 123.692 120.500 0.091 0.000 2.855 102 R HA 0.564 4.902 4.340 -0.004 0.000 0.266 102 R C -0.992 175.321 176.300 0.023 0.000 1.034 102 R CA -1.234 54.914 56.100 0.080 0.000 0.944 102 R CB 1.753 32.147 30.300 0.157 0.000 1.219 102 R HN 0.583 nan 8.270 nan 0.000 0.474 103 K N 0.431 120.839 120.400 0.014 0.000 2.319 103 K HA 0.110 4.428 4.320 -0.004 0.000 0.265 103 K C 1.097 177.707 176.600 0.016 0.000 1.000 103 K CA 0.316 56.605 56.287 0.002 0.000 0.943 103 K CB 0.827 33.328 32.500 0.001 0.000 0.950 103 K HN 0.720 nan 8.250 nan 0.000 0.485 104 A N 2.357 125.182 122.820 0.009 0.000 1.948 104 A HA -0.215 4.103 4.320 -0.004 0.000 0.220 104 A C 1.384 178.980 177.584 0.020 0.000 1.177 104 A CA 2.256 54.301 52.037 0.014 0.000 0.636 104 A CB -0.578 18.427 19.000 0.008 0.000 0.815 104 A HN 0.912 nan 8.150 nan 0.000 0.449 105 D N -1.607 118.804 120.400 0.018 0.000 2.371 105 D HA -0.030 4.608 4.640 -0.004 0.000 0.234 105 D C 1.072 177.390 176.300 0.030 0.000 1.049 105 D CA 0.633 54.646 54.000 0.021 0.000 0.907 105 D CB 0.048 40.858 40.800 0.016 0.000 0.891 105 D HN 0.294 nan 8.370 nan 0.000 0.531 106 K N -0.750 119.674 120.400 0.040 0.000 2.464 106 K HA 0.169 4.487 4.320 -0.004 0.000 0.206 106 K C 0.041 176.681 176.600 0.068 0.000 1.186 106 K CA -0.276 56.046 56.287 0.059 0.000 0.990 106 K CB 0.472 33.017 32.500 0.075 0.000 1.003 106 K HN 0.021 nan 8.250 nan 0.000 0.562 107 N N 0.911 119.644 118.700 0.055 0.000 2.456 107 N HA 0.405 5.143 4.740 -0.004 0.000 0.296 107 N C -1.015 174.518 175.510 0.037 0.000 1.102 107 N CA -0.189 52.892 53.050 0.052 0.000 0.924 107 N CB 1.673 40.188 38.487 0.047 0.000 1.186 107 N HN 0.036 nan 8.380 nan 0.000 0.492 108 A N 0.322 123.163 122.820 0.034 0.000 2.294 108 A HA 0.867 5.185 4.320 -0.004 0.000 0.330 108 A C 0.597 178.197 177.584 0.027 0.000 1.133 108 A CA 0.192 52.245 52.037 0.027 0.000 0.836 108 A CB 0.336 19.351 19.000 0.025 0.000 1.190 108 A HN 0.888 nan 8.150 nan 0.000 0.492 109 G N -0.813 108.001 108.800 0.023 0.000 2.698 109 G HA2 -0.032 3.926 3.960 -0.004 0.000 0.225 109 G HA3 -0.032 3.926 3.960 -0.004 0.000 0.225 109 G C -0.447 174.468 174.900 0.025 0.000 1.345 109 G CA -0.362 44.753 45.100 0.026 0.000 0.871 109 G HN 1.149 nan 8.290 nan 0.000 0.540 110 L N 0.410 121.649 121.223 0.027 0.000 2.410 110 L HA 0.480 4.818 4.340 -0.004 0.000 0.273 110 L C 0.816 177.725 176.870 0.065 0.000 1.152 110 L CA -0.235 54.611 54.840 0.010 0.000 0.855 110 L CB 0.326 42.354 42.059 -0.051 0.000 1.129 110 L HN 0.433 nan 8.230 nan 0.000 0.463 111 L N 4.362 125.614 121.223 0.048 0.000 2.313 111 L HA 0.619 4.957 4.340 -0.004 0.000 0.268 111 L C -0.400 176.521 176.870 0.086 0.000 1.010 111 L CA -0.797 54.084 54.840 0.068 0.000 0.814 111 L CB 2.171 44.252 42.059 0.037 0.000 1.304 111 L HN 0.441 nan 8.230 nan 0.000 0.441 112 I N 1.443 122.063 120.570 0.083 0.000 2.406 112 I HA 0.404 4.572 4.170 -0.004 0.000 0.290 112 I C -0.328 175.805 176.117 0.027 0.000 0.999 112 I CA -0.593 60.753 61.300 0.077 0.000 1.124 112 I CB 1.764 39.809 38.000 0.076 0.000 1.289 112 I HN 0.652 nan 8.210 nan 0.000 0.441 113 R N 4.029 124.540 120.500 0.018 0.000 2.540 113 R HA 0.659 4.997 4.340 -0.004 0.000 0.287 113 R C -0.189 176.104 176.300 -0.012 0.000 0.980 113 R CA -0.634 55.464 56.100 -0.003 0.000 0.966 113 R CB 1.528 31.828 30.300 -0.000 0.000 1.106 113 R HN 0.656 nan 8.270 nan 0.000 0.480 114 S N 1.030 116.710 115.700 -0.035 0.000 2.624 114 S HA 0.143 4.611 4.470 -0.004 0.000 0.263 114 S C -0.258 174.325 174.600 -0.029 0.000 1.287 114 S CA -0.782 57.390 58.200 -0.046 0.000 0.990 114 S CB 0.791 63.936 63.200 -0.091 0.000 0.950 114 S HN 0.773 nan 8.310 nan 0.000 0.561 115 E N 1.802 121.986 120.200 -0.026 0.000 3.037 115 E HA 0.304 4.652 4.350 -0.004 0.000 0.220 115 E C -2.487 174.106 176.600 -0.012 0.000 1.142 115 E CA -1.880 54.524 56.400 0.006 0.000 0.888 115 E CB 0.933 30.659 29.700 0.043 0.000 1.329 115 E HN 0.562 nan 8.360 nan 0.000 0.409 116 P HA -0.046 nan 4.420 nan 0.000 0.269 116 P C -0.585 176.760 177.300 0.074 0.000 1.215 116 P CA -0.064 62.993 63.100 -0.070 0.000 0.780 116 P CB 0.688 32.358 31.700 -0.051 0.000 0.898 117 Y N 0.021 120.333 120.300 0.019 0.000 2.330 117 Y HA 0.058 4.606 4.550 -0.003 0.000 0.341 117 Y C 1.598 177.509 175.900 0.019 0.000 1.278 117 Y CA -1.054 57.060 58.100 0.024 0.000 1.453 117 Y CB -0.256 38.221 38.460 0.029 0.000 1.342 117 Y HN 0.475 nan 8.280 nan 0.000 0.590 118 E N 1.427 121.740 120.200 0.188 0.000 2.398 118 E HA 0.194 4.541 4.350 -0.004 0.000 0.263 118 E C -0.511 176.152 176.600 0.104 0.000 1.046 118 E CA -0.897 55.567 56.400 0.106 0.000 0.908 118 E CB 0.564 30.302 29.700 0.064 0.000 0.963 118 E HN 0.563 nan 8.360 nan 0.000 0.431 119 K N 1.859 122.307 120.400 0.081 0.000 2.234 119 K HA 0.042 4.360 4.320 -0.004 0.000 0.251 119 K C -0.678 175.971 176.600 0.081 0.000 1.011 119 K CA -0.198 56.134 56.287 0.075 0.000 0.889 119 K CB 0.354 32.890 32.500 0.060 0.000 1.011 119 K HN 0.467 nan 8.250 nan 0.000 0.505 120 E N 0.943 121.193 120.200 0.083 0.000 2.489 120 E HA 0.117 4.465 4.350 -0.004 0.000 0.232 120 E C -1.778 174.918 176.600 0.159 0.000 0.990 120 E CA -0.792 55.671 56.400 0.105 0.000 0.768 120 E CB 0.360 30.109 29.700 0.082 0.000 1.270 120 E HN 0.513 nan 8.360 nan 0.000 0.423 121 Y N 3.557 123.865 120.300 0.014 0.000 2.663 121 Y HA -0.429 4.118 4.550 -0.004 0.000 0.126 121 Y C 1.121 177.030 175.900 0.014 0.000 1.742 121 Y CA 1.146 59.253 58.100 0.012 0.000 1.283 121 Y CB -0.282 38.183 38.460 0.009 0.000 1.915 121 Y HN 0.731 nan 8.280 nan 0.000 0.282 122 K N 1.747 122.009 120.400 -0.230 0.000 3.376 122 K HA -0.333 3.985 4.320 -0.004 0.000 0.326 122 K C 0.279 176.824 176.600 -0.092 0.000 0.744 122 K CA 1.642 57.780 56.287 -0.248 0.000 1.436 122 K CB -1.045 31.223 32.500 -0.387 0.000 1.298 122 K HN 0.861 nan 8.250 nan 0.000 0.463 123 E N 1.240 121.419 120.200 -0.035 0.000 2.351 123 E HA 0.332 4.680 4.350 -0.004 0.000 0.266 123 E C 0.071 176.677 176.600 0.010 0.000 1.031 123 E CA 0.479 56.880 56.400 0.001 0.000 0.911 123 E CB 0.456 30.172 29.700 0.027 0.000 0.986 123 E HN 0.347 nan 8.360 nan 0.000 0.446 124 A N 3.713 126.538 122.820 0.009 0.000 2.639 124 A HA 0.115 4.432 4.320 -0.004 0.000 0.229 124 A C 0.336 177.932 177.584 0.020 0.000 1.062 124 A CA 0.648 52.693 52.037 0.013 0.000 0.761 124 A CB 0.040 19.051 19.000 0.019 0.000 0.988 124 A HN 0.788 nan 8.150 nan 0.000 0.510 125 A N 3.786 126.616 122.820 0.017 0.000 2.488 125 A HA 0.519 4.837 4.320 -0.004 0.000 0.249 125 A C -1.294 176.299 177.584 0.015 0.000 1.083 125 A CA -0.825 51.223 52.037 0.019 0.000 0.768 125 A CB -0.557 18.452 19.000 0.016 0.000 1.017 125 A HN 0.790 nan 8.150 nan 0.000 0.496 126 P HA 0.204 nan 4.420 nan 0.000 0.271 126 P C -0.737 176.556 177.300 -0.011 0.000 1.218 126 P CA -0.019 63.082 63.100 0.001 0.000 0.780 126 P CB 0.740 32.447 31.700 0.011 0.000 0.901 127 E N 0.804 120.986 120.200 -0.030 0.000 2.175 127 E HA 0.329 4.676 4.350 -0.004 0.000 0.278 127 E C -0.550 176.018 176.600 -0.053 0.000 0.969 127 E CA -1.087 55.291 56.400 -0.037 0.000 0.796 127 E CB 1.557 31.230 29.700 -0.045 0.000 1.104 127 E HN 0.157 nan 8.360 nan 0.000 0.395 128 V N 5.119 125.010 119.914 -0.039 0.000 2.408 128 V HA 0.145 4.262 4.120 -0.004 0.000 0.267 128 V C 0.135 176.197 176.094 -0.053 0.000 1.047 128 V CA -0.051 62.224 62.300 -0.042 0.000 0.937 128 V CB 0.337 32.147 31.823 -0.021 0.000 0.999 128 V HN 0.654 nan 8.190 nan 0.000 0.472 129 M N 4.362 123.914 119.600 -0.080 0.000 2.644 129 M HA 0.638 5.116 4.480 -0.004 0.000 0.316 129 M C 0.073 176.333 176.300 -0.068 0.000 1.200 129 M CA -0.312 54.934 55.300 -0.091 0.000 0.944 129 M CB 2.092 34.592 32.600 -0.167 0.000 1.691 129 M HN 0.785 nan 8.290 nan 0.000 0.471 130 T N -0.474 114.051 114.554 -0.047 0.000 2.865 130 T HA 0.942 5.290 4.350 -0.004 0.000 0.294 130 T C -0.631 174.057 174.700 -0.019 0.000 1.119 130 T CA -0.830 61.254 62.100 -0.025 0.000 1.007 130 T CB 2.184 71.051 68.868 -0.001 0.000 1.225 130 T HN 0.744 nan 8.240 nan 0.000 0.515 131 I N -2.168 118.394 120.570 -0.013 0.000 2.913 131 I HA 0.649 4.817 4.170 -0.004 0.000 0.302 131 I C -0.475 175.644 176.117 0.004 0.000 1.246 131 I CA -1.544 59.744 61.300 -0.019 0.000 1.010 131 I CB 2.359 40.326 38.000 -0.055 0.000 1.259 131 I HN 0.793 nan 8.210 nan 0.000 0.434 132 R N 2.771 123.274 120.500 0.005 0.000 2.491 132 R HA 0.151 4.488 4.340 -0.004 0.000 0.283 132 R C -1.072 175.262 176.300 0.056 0.000 1.072 132 R CA -0.296 55.829 56.100 0.041 0.000 1.048 132 R CB 0.508 30.827 30.300 0.031 0.000 0.983 132 R HN 0.758 nan 8.270 nan 0.000 0.450 133 Y N 3.778 124.062 120.300 -0.026 0.000 2.729 133 Y HA 0.057 4.605 4.550 -0.003 0.000 0.331 133 Y C 1.173 177.057 175.900 -0.027 0.000 1.208 133 Y CA 1.977 60.061 58.100 -0.027 0.000 1.521 133 Y CB 0.449 38.898 38.460 -0.018 0.000 1.233 133 Y HN 0.965 nan 8.280 nan 0.000 0.539 134 G N 2.569 111.150 108.800 -0.366 0.000 2.175 134 G HA2 -0.365 3.592 3.960 -0.004 0.000 0.244 134 G HA3 -0.365 3.592 3.960 -0.004 0.000 0.244 134 G C 1.125 175.949 174.900 -0.126 0.000 0.982 134 G CA 0.694 45.652 45.100 -0.237 0.000 0.641 134 G HN 1.089 nan 8.290 nan 0.000 0.527 135 S N -0.195 115.436 115.700 -0.116 0.000 2.423 135 S HA 0.281 4.748 4.470 -0.004 0.000 0.231 135 S C 1.116 175.610 174.600 -0.177 0.000 1.014 135 S CA 1.088 59.233 58.200 -0.091 0.000 0.965 135 S CB -0.315 62.835 63.200 -0.084 0.000 0.785 135 S HN 1.462 nan 8.310 nan 0.000 0.495 136 I N -1.002 119.404 120.570 -0.274 0.000 2.499 136 I HA 0.853 5.021 4.170 -0.004 0.000 0.288 136 I C 0.183 176.131 176.117 -0.282 0.000 1.048 136 I CA -1.259 59.774 61.300 -0.445 0.000 1.062 136 I CB 1.665 39.378 38.000 -0.478 0.000 1.238 136 I HN 0.053 nan 8.210 nan 0.000 0.426 137 G N 3.940 112.619 108.800 -0.202 0.000 2.705 137 G HA2 0.390 4.348 3.960 -0.004 0.000 0.299 137 G HA3 0.390 4.348 3.960 -0.004 0.000 0.299 137 G C -1.000 173.842 174.900 -0.097 0.000 1.315 137 G CA -1.010 44.012 45.100 -0.129 0.000 1.045 137 G HN 0.807 nan 8.290 nan 0.000 0.517 138 K N -0.630 119.728 120.400 -0.071 0.000 2.489 138 K HA 0.361 4.679 4.320 -0.004 0.000 0.278 138 K C 1.254 177.840 176.600 -0.024 0.000 1.000 138 K CA 1.167 57.426 56.287 -0.047 0.000 1.012 138 K CB 0.072 32.552 32.500 -0.034 0.000 0.903 138 K HN 1.256 nan 8.250 nan 0.000 0.485 139 G N 2.119 110.907 108.800 -0.019 0.000 2.225 139 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.254 139 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.254 139 G C -0.076 174.830 174.900 0.010 0.000 0.988 139 G CA 0.265 45.363 45.100 -0.004 0.000 0.625 139 G HN 0.645 nan 8.290 nan 0.000 0.527 140 S N 0.618 116.322 115.700 0.007 0.000 2.562 140 S HA 0.513 4.981 4.470 -0.004 0.000 0.281 140 S C 0.577 175.191 174.600 0.024 0.000 1.333 140 S CA 0.039 58.271 58.200 0.052 0.000 1.052 140 S CB 0.879 64.051 63.200 -0.048 0.000 0.884 140 S HN 0.487 nan 8.310 nan 0.000 0.506 141 R N 1.792 122.328 120.500 0.060 0.000 2.320 141 R HA 0.417 4.755 4.340 -0.004 0.000 0.319 141 R C -1.366 174.940 176.300 0.011 0.000 0.969 141 R CA -0.439 55.669 56.100 0.013 0.000 0.857 141 R CB 1.091 31.392 30.300 0.002 0.000 1.160 141 R HN 0.338 nan 8.270 nan 0.000 0.491 142 V N 3.750 123.649 119.914 -0.025 0.000 2.427 142 V HA 0.294 4.411 4.120 -0.004 0.000 0.286 142 V C 0.250 176.293 176.094 -0.086 0.000 1.034 142 V CA -0.872 61.401 62.300 -0.044 0.000 0.893 142 V CB 1.870 33.650 31.823 -0.071 0.000 0.982 142 V HN 0.381 nan 8.190 nan 0.000 0.452 143 V N 6.483 126.321 119.914 -0.127 0.000 2.383 143 V HA 0.371 4.488 4.120 -0.004 0.000 0.275 143 V C 0.038 176.068 176.094 -0.106 0.000 1.036 143 V CA -0.353 61.842 62.300 -0.176 0.000 0.889 143 V CB 1.342 32.931 31.823 -0.390 0.000 0.985 143 V HN 0.631 nan 8.190 nan 0.000 0.459 144 L N 6.252 127.418 121.223 -0.095 0.000 2.292 144 L HA 0.608 4.945 4.340 -0.004 0.000 0.284 144 L C -0.299 176.443 176.870 -0.213 0.000 1.065 144 L CA -0.021 54.760 54.840 -0.100 0.000 0.806 144 L CB 1.366 43.409 42.059 -0.026 0.000 1.175 144 L HN 0.562 nan 8.230 nan 0.000 0.431 145 I N 2.510 122.884 120.570 -0.326 0.000 2.686 145 I HA 0.517 4.685 4.170 -0.004 0.000 0.295 145 I C -1.616 174.220 176.117 -0.467 0.000 1.114 145 I CA -0.163 60.974 61.300 -0.272 0.000 1.038 145 I CB 2.240 40.251 38.000 0.019 0.000 1.238 145 I HN 0.570 nan 8.210 nan 0.000 0.420 146 D N 3.323 123.542 120.400 -0.302 0.000 2.639 146 D HA 0.175 4.812 4.640 -0.004 0.000 0.271 146 D C -0.302 175.989 176.300 -0.015 0.000 1.254 146 D CA -0.220 53.688 54.000 -0.153 0.000 0.810 146 D CB 1.682 42.327 40.800 -0.258 0.000 1.351 146 D HN 0.606 nan 8.370 nan 0.000 0.427 147 D N -0.252 120.204 120.400 0.093 0.000 2.120 147 D HA -0.021 4.617 4.640 -0.004 0.000 0.202 147 D C 0.350 176.667 176.300 0.029 0.000 0.972 147 D CA 0.902 54.943 54.000 0.069 0.000 0.837 147 D CB 0.100 41.050 40.800 0.249 0.000 0.989 147 D HN 0.088 nan 8.370 nan 0.000 0.469 148 V N 1.051 120.987 119.914 0.036 0.000 2.540 148 V HA 0.299 4.417 4.120 -0.004 0.000 0.302 148 V C -0.707 175.400 176.094 0.021 0.000 1.035 148 V CA -1.055 61.247 62.300 0.003 0.000 0.873 148 V CB 2.139 33.932 31.823 -0.048 0.000 0.992 148 V HN 0.130 nan 8.190 nan 0.000 0.428 149 L N 5.083 126.314 121.223 0.014 0.000 2.270 149 L HA 0.750 5.087 4.340 -0.004 0.000 0.286 149 L C 0.508 177.376 176.870 -0.003 0.000 1.059 149 L CA 0.555 55.414 54.840 0.032 0.000 0.839 149 L CB 0.518 42.602 42.059 0.042 0.000 1.221 149 L HN 0.782 nan 8.230 nan 0.000 0.431 150 A N 2.754 125.580 122.820 0.009 0.000 2.930 150 A HA 0.192 4.510 4.320 -0.004 0.000 0.213 150 A C 1.596 179.175 177.584 -0.008 0.000 2.276 150 A CA 0.832 52.868 52.037 -0.001 0.000 1.182 150 A CB -0.590 18.417 19.000 0.012 0.000 1.301 150 A HN 0.668 nan 8.150 nan 0.000 0.481 151 T N -3.464 111.094 114.554 0.006 0.000 3.067 151 T HA 0.369 4.717 4.350 -0.004 0.000 0.261 151 T C 1.390 176.079 174.700 -0.019 0.000 1.110 151 T CA 1.336 63.432 62.100 -0.008 0.000 1.113 151 T CB -0.021 68.852 68.868 0.008 0.000 0.917 151 T HN 2.107 nan 8.240 nan 0.000 0.499 152 G N 0.403 109.206 108.800 0.006 0.000 2.148 152 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.254 152 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.254 152 G C 1.046 175.948 174.900 0.003 0.000 0.981 152 G CA 0.144 45.257 45.100 0.022 0.000 0.670 152 G HN 0.895 nan 8.290 nan 0.000 0.528 153 G N 0.392 109.185 108.800 -0.012 0.000 2.433 153 G HA2 -0.035 3.923 3.960 -0.004 0.000 0.216 153 G HA3 -0.035 3.923 3.960 -0.004 0.000 0.216 153 G C 1.935 176.776 174.900 -0.099 0.000 1.186 153 G CA 2.418 47.484 45.100 -0.057 0.000 0.779 153 G HN 1.409 nan 8.290 nan 0.000 0.543 154 T N -0.537 113.966 114.554 -0.085 0.000 2.951 154 T HA 0.259 4.606 4.350 -0.004 0.000 0.268 154 T C 2.537 177.063 174.700 -0.290 0.000 1.073 154 T CA 1.491 63.438 62.100 -0.255 0.000 1.134 154 T CB -0.235 68.456 68.868 -0.296 0.000 0.884 154 T HN 0.342 nan 8.240 nan 0.000 0.479 155 A N 1.710 124.575 122.820 0.076 0.000 1.902 155 A HA 0.106 4.424 4.320 -0.004 0.000 0.217 155 A C 2.287 179.869 177.584 -0.003 0.000 1.181 155 A CA 1.523 53.705 52.037 0.242 0.000 0.623 155 A CB -0.903 18.289 19.000 0.320 0.000 0.818 155 A HN 0.464 nan 8.150 nan 0.000 0.443 156 L N -0.242 120.918 121.223 -0.105 0.000 2.083 156 L HA -0.071 4.267 4.340 -0.004 0.000 0.209 156 L C 2.445 179.163 176.870 -0.255 0.000 1.083 156 L CA 2.450 57.145 54.840 -0.241 0.000 0.752 156 L CB -0.649 41.237 42.059 -0.287 0.000 0.899 156 L HN 0.264 nan 8.230 nan 0.000 0.433 157 S N -0.223 115.332 115.700 -0.241 0.000 2.382 157 S HA -0.106 4.362 4.470 -0.004 0.000 0.228 157 S C 1.877 176.345 174.600 -0.219 0.000 1.027 157 S CA 1.061 59.121 58.200 -0.233 0.000 0.991 157 S CB -0.854 62.188 63.200 -0.264 0.000 0.823 157 S HN 0.722 nan 8.310 nan 0.000 0.469 158 G N 1.715 110.368 108.800 -0.246 0.000 2.421 158 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.216 158 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.216 158 G C 1.320 176.167 174.900 -0.089 0.000 1.171 158 G CA 0.662 45.688 45.100 -0.123 0.000 0.775 158 G HN 0.449 nan 8.290 nan 0.000 0.543 159 L N -0.150 120.987 121.223 -0.144 0.000 2.046 159 L HA -0.148 4.190 4.340 -0.004 0.000 0.208 159 L C 3.149 179.958 176.870 -0.102 0.000 1.077 159 L CA 1.363 56.092 54.840 -0.184 0.000 0.747 159 L CB -0.628 41.152 42.059 -0.465 0.000 0.896 159 L HN 0.276 nan 8.230 nan 0.000 0.432 160 Q N 0.048 119.783 119.800 -0.108 0.000 2.050 160 Q HA -0.190 4.148 4.340 -0.004 0.000 0.202 160 Q C 2.401 178.389 176.000 -0.021 0.000 0.980 160 Q CA 1.377 57.170 55.803 -0.016 0.000 0.840 160 Q CB -0.215 28.502 28.738 -0.034 0.000 0.898 160 Q HN 0.498 nan 8.270 nan 0.000 0.424 161 L N -0.148 121.041 121.223 -0.057 0.000 2.046 161 L HA -0.177 4.160 4.340 -0.004 0.000 0.208 161 L C 2.335 179.167 176.870 -0.063 0.000 1.077 161 L CA 0.721 55.527 54.840 -0.058 0.000 0.747 161 L CB -0.414 41.599 42.059 -0.076 0.000 0.896 161 L HN 0.098 nan 8.230 nan 0.000 0.432 162 V N -0.563 119.314 119.914 -0.061 0.000 2.358 162 V HA -0.194 3.924 4.120 -0.004 0.000 0.246 162 V C 2.527 178.595 176.094 -0.044 0.000 1.047 162 V CA 1.457 63.716 62.300 -0.068 0.000 1.035 162 V CB -0.454 31.333 31.823 -0.060 0.000 0.658 162 V HN 0.409 nan 8.190 nan 0.000 0.452 163 E N 0.872 121.070 120.200 -0.003 0.000 2.051 163 E HA -0.177 4.171 4.350 -0.004 0.000 0.192 163 E C 2.358 178.960 176.600 0.003 0.000 0.991 163 E CA 1.588 58.003 56.400 0.025 0.000 0.799 163 E CB -0.780 28.975 29.700 0.092 0.000 0.748 163 E HN 0.554 nan 8.360 nan 0.000 0.449 164 A N 0.995 123.814 122.820 -0.001 0.000 2.019 164 A HA -0.108 4.209 4.320 -0.004 0.000 0.219 164 A C 2.286 179.843 177.584 -0.046 0.000 1.164 164 A CA 1.493 53.526 52.037 -0.007 0.000 0.644 164 A CB -0.353 18.649 19.000 0.003 0.000 0.805 164 A HN 0.144 nan 8.150 nan 0.000 0.449 165 S N -0.780 114.872 115.700 -0.081 0.000 2.603 165 S HA 0.086 4.554 4.470 -0.004 0.000 0.220 165 S C 0.426 174.958 174.600 -0.114 0.000 0.967 165 S CA 0.641 58.757 58.200 -0.140 0.000 0.920 165 S CB -0.167 62.930 63.200 -0.171 0.000 0.773 165 S HN 0.631 nan 8.310 nan 0.000 0.529 166 D N 0.255 120.614 120.400 -0.067 0.000 2.907 166 D HA -0.150 4.488 4.640 -0.004 0.000 0.226 166 D C -0.101 176.170 176.300 -0.049 0.000 1.141 166 D CA 0.861 54.833 54.000 -0.047 0.000 0.779 166 D CB -1.320 39.452 40.800 -0.047 0.000 1.095 166 D HN 0.493 nan 8.370 nan 0.000 0.430 167 A N -1.112 121.674 122.820 -0.056 0.000 2.344 167 A HA 0.853 5.171 4.320 -0.004 0.000 0.307 167 A C -0.008 177.557 177.584 -0.033 0.000 1.151 167 A CA -0.019 51.985 52.037 -0.056 0.000 0.842 167 A CB 1.930 20.870 19.000 -0.100 0.000 1.350 167 A HN 0.746 nan 8.150 nan 0.000 0.459 168 V N -1.819 118.078 119.914 -0.027 0.000 2.715 168 V HA 0.764 4.882 4.120 -0.004 0.000 0.310 168 V C -0.400 175.678 176.094 -0.026 0.000 1.054 168 V CA -0.813 61.478 62.300 -0.014 0.000 0.928 168 V CB 1.230 33.051 31.823 -0.004 0.000 1.007 168 V HN 0.637 nan 8.190 nan 0.000 0.437 169 V N 4.455 124.355 119.914 -0.024 0.000 2.461 169 V HA 0.180 4.298 4.120 -0.004 0.000 0.275 169 V C 1.221 177.285 176.094 -0.051 0.000 1.047 169 V CA 0.179 62.450 62.300 -0.048 0.000 0.955 169 V CB 1.148 32.933 31.823 -0.065 0.000 0.988 169 V HN 0.867 nan 8.190 nan 0.000 0.471 170 V N 4.058 123.934 119.914 -0.062 0.000 2.283 170 V HA 0.000 4.118 4.120 -0.004 0.000 0.243 170 V C 0.746 176.799 176.094 -0.067 0.000 1.039 170 V CA 1.811 64.079 62.300 -0.054 0.000 1.016 170 V CB -0.412 31.373 31.823 -0.064 0.000 0.650 170 V HN 1.102 nan 8.190 nan 0.000 0.449 171 E N -1.283 118.859 120.200 -0.098 0.000 2.389 171 E HA 0.327 4.674 4.350 -0.004 0.000 0.281 171 E C -1.043 175.452 176.600 -0.175 0.000 1.111 171 E CA -0.839 55.477 56.400 -0.140 0.000 0.869 171 E CB 1.181 30.825 29.700 -0.093 0.000 1.259 171 E HN 0.071 nan 8.360 nan 0.000 0.434 172 M N 2.776 122.207 119.600 -0.283 0.000 2.088 172 M HA 0.383 4.861 4.480 -0.004 0.000 0.346 172 M C -1.824 174.424 176.300 -0.086 0.000 1.111 172 M CA -0.761 54.400 55.300 -0.232 0.000 1.017 172 M CB 1.335 33.682 32.600 -0.422 0.000 1.568 172 M HN 0.460 nan 8.290 nan 0.000 0.445 173 V N 5.951 125.829 119.914 -0.059 0.000 2.513 173 V HA 0.957 5.075 4.120 -0.004 0.000 0.299 173 V C -0.934 175.145 176.094 -0.026 0.000 1.035 173 V CA 0.069 62.367 62.300 -0.003 0.000 0.889 173 V CB 1.871 33.727 31.823 0.055 0.000 0.988 173 V HN 1.052 nan 8.190 nan 0.000 0.440 174 S N 6.581 122.284 115.700 0.006 0.000 2.569 174 S HA 0.562 5.030 4.470 -0.004 0.000 0.280 174 S C 0.468 175.044 174.600 -0.039 0.000 1.111 174 S CA -0.892 57.292 58.200 -0.026 0.000 0.887 174 S CB 1.668 64.876 63.200 0.013 0.000 1.095 174 S HN 0.518 nan 8.310 nan 0.000 0.476 175 I N 0.406 120.910 120.570 -0.110 0.000 2.233 175 I HA 0.167 4.335 4.170 -0.004 0.000 0.243 175 I C 0.678 176.809 176.117 0.023 0.000 1.093 175 I CA 1.242 62.474 61.300 -0.113 0.000 1.380 175 I CB -0.860 37.002 38.000 -0.229 0.000 1.067 175 I HN 0.616 nan 8.210 nan 0.000 0.413 176 L N 0.154 121.395 121.223 0.030 0.000 2.381 176 L HA 0.425 4.763 4.340 -0.004 0.000 0.268 176 L C -0.128 176.720 176.870 -0.036 0.000 0.997 176 L CA -0.216 54.614 54.840 -0.017 0.000 0.818 176 L CB 1.870 43.849 42.059 -0.132 0.000 1.310 176 L HN 0.134 nan 8.230 nan 0.000 0.416 177 S N 4.408 120.083 115.700 -0.041 0.000 2.568 177 S HA 0.726 5.194 4.470 -0.004 0.000 0.302 177 S C -0.653 173.912 174.600 -0.058 0.000 1.082 177 S CA -0.801 57.380 58.200 -0.033 0.000 1.009 177 S CB 1.797 64.995 63.200 -0.004 0.000 1.069 177 S HN 0.434 nan 8.310 nan 0.000 0.500 178 I N 2.922 123.463 120.570 -0.049 0.000 2.620 178 I HA 0.295 4.462 4.170 -0.004 0.000 0.280 178 I C -1.697 174.419 176.117 -0.002 0.000 1.143 178 I CA -2.443 58.837 61.300 -0.033 0.000 1.163 178 I CB 0.193 38.178 38.000 -0.025 0.000 1.461 178 I HN 0.515 nan 8.210 nan 0.000 0.530 179 P HA -0.262 nan 4.420 nan 0.000 0.218 179 P C 1.690 179.001 177.300 0.017 0.000 1.146 179 P CA 1.439 64.533 63.100 -0.010 0.000 0.820 179 P CB 0.138 31.835 31.700 -0.004 0.000 0.778 180 F N 0.889 120.793 119.950 -0.076 0.000 2.202 180 F HA -0.118 4.406 4.527 -0.004 0.000 0.301 180 F C 2.033 177.796 175.800 -0.062 0.000 1.082 180 F CA 1.266 59.226 58.000 -0.067 0.000 1.313 180 F CB -0.741 38.217 39.000 -0.070 0.000 1.024 180 F HN -0.253 nan 8.300 nan 0.000 0.495 181 L N 0.242 121.448 121.223 -0.029 0.000 2.610 181 L HA -0.040 4.297 4.340 -0.004 0.000 0.232 181 L C 0.932 177.709 176.870 -0.156 0.000 1.149 181 L CA 0.419 55.197 54.840 -0.104 0.000 0.872 181 L CB -0.701 41.354 42.059 -0.006 0.000 0.992 181 L HN 0.046 nan 8.230 nan 0.000 0.447 182 K N -0.394 119.905 120.400 -0.168 0.000 3.003 182 K HA -0.296 4.021 4.320 -0.004 0.000 0.257 182 K C 1.369 177.856 176.600 -0.188 0.000 0.958 182 K CA 0.266 56.449 56.287 -0.173 0.000 0.707 182 K CB -1.323 31.073 32.500 -0.175 0.000 1.279 182 K HN 0.448 nan 8.250 nan 0.000 0.479 183 A N 0.641 123.336 122.820 -0.209 0.000 1.883 183 A HA -0.129 4.189 4.320 -0.004 0.000 0.217 183 A C 2.413 179.723 177.584 -0.457 0.000 1.186 183 A CA 2.001 53.886 52.037 -0.254 0.000 0.624 183 A CB -0.509 18.360 19.000 -0.217 0.000 0.822 183 A HN 0.604 nan 8.150 nan 0.000 0.444 184 A N -0.511 121.896 122.820 -0.688 0.000 1.877 184 A HA -0.196 4.122 4.320 -0.004 0.000 0.216 184 A C 2.075 179.287 177.584 -0.621 0.000 1.186 184 A CA 1.842 53.211 52.037 -1.114 0.000 0.620 184 A CB -0.612 17.806 19.000 -0.969 0.000 0.822 184 A HN 0.683 nan 8.150 nan 0.000 0.443 185 E N 0.126 120.155 120.200 -0.285 0.000 2.058 185 E HA -0.258 4.090 4.350 -0.004 0.000 0.194 185 E C 1.968 178.537 176.600 -0.051 0.000 0.997 185 E CA 1.687 58.034 56.400 -0.089 0.000 0.801 185 E CB -0.146 29.506 29.700 -0.079 0.000 0.746 185 E HN 0.646 nan 8.360 nan 0.000 0.450 186 K N 0.137 120.483 120.400 -0.089 0.000 2.057 186 K HA -0.103 4.215 4.320 -0.004 0.000 0.207 186 K C 2.280 178.908 176.600 0.047 0.000 1.049 186 K CA 1.406 57.685 56.287 -0.015 0.000 0.931 186 K CB -0.143 32.344 32.500 -0.022 0.000 0.714 186 K HN 0.245 nan 8.250 nan 0.000 0.440 187 I N 0.373 120.927 120.570 -0.026 0.000 2.315 187 I HA -0.247 3.921 4.170 -0.004 0.000 0.248 187 I C 1.813 178.080 176.117 0.250 0.000 1.117 187 I CA 1.345 62.700 61.300 0.091 0.000 1.404 187 I CB -0.312 37.705 38.000 0.029 0.000 1.071 187 I HN 0.280 nan 8.210 nan 0.000 0.419 188 H N -0.555 118.621 119.070 0.176 0.000 2.546 188 H HA -0.055 4.498 4.556 -0.004 0.000 0.277 188 H C 2.164 177.568 175.328 0.127 0.000 1.004 188 H CA 0.995 57.150 56.048 0.179 0.000 1.231 188 H CB 0.288 30.124 29.762 0.124 0.000 1.382 188 H HN 0.367 nan 8.280 nan 0.000 0.580 189 S N -0.959 114.872 115.700 0.218 0.000 2.554 189 S HA -0.005 4.463 4.470 -0.004 0.000 0.227 189 S C 1.045 175.716 174.600 0.119 0.000 1.050 189 S CA -0.311 57.969 58.200 0.134 0.000 0.927 189 S CB 0.282 63.534 63.200 0.086 0.000 0.859 189 S HN 0.110 nan 8.310 nan 0.000 0.494 190 T N 2.715 117.369 114.554 0.167 0.000 2.946 190 T HA 0.364 4.712 4.350 -0.004 0.000 0.311 190 T C 0.717 175.500 174.700 0.138 0.000 1.063 190 T CA 0.906 63.110 62.100 0.173 0.000 1.139 190 T CB -0.224 68.845 68.868 0.336 0.000 0.994 190 T HN 1.591 nan 8.240 nan 0.000 0.547 191 A N 4.942 127.797 122.820 0.057 0.000 2.519 191 A HA -0.183 4.135 4.320 -0.004 0.000 0.297 191 A C 0.896 178.473 177.584 -0.011 0.000 1.472 191 A CA 0.955 52.999 52.037 0.012 0.000 0.739 191 A CB -2.301 16.726 19.000 0.046 0.000 1.096 191 A HN 1.175 nan 8.150 nan 0.000 0.414 192 N N -1.334 117.364 118.700 -0.003 0.000 2.738 192 N HA -0.214 4.524 4.740 -0.004 0.000 0.249 192 N C 0.366 175.874 175.510 -0.003 0.000 1.047 192 N CA 1.429 54.475 53.050 -0.007 0.000 0.707 192 N CB -1.460 37.015 38.487 -0.020 0.000 0.937 192 N HN 1.657 nan 8.380 nan 0.000 0.545 193 S N -2.295 113.422 115.700 0.027 0.000 3.641 193 S HA -0.288 4.180 4.470 -0.004 0.000 0.346 193 S C 1.380 175.982 174.600 0.004 0.000 1.074 193 S CA 1.307 59.536 58.200 0.049 0.000 1.026 193 S CB -0.876 62.346 63.200 0.037 0.000 0.908 193 S HN 0.780 nan 8.310 nan 0.000 0.479 194 R N -0.411 120.037 120.500 -0.086 0.000 2.189 194 R HA -0.019 4.318 4.340 -0.004 0.000 0.218 194 R C 0.865 176.986 176.300 -0.299 0.000 1.074 194 R CA 1.429 57.376 56.100 -0.255 0.000 0.991 194 R CB -0.295 29.742 30.300 -0.437 0.000 0.883 194 R HN 0.543 nan 8.270 nan 0.000 0.457 195 Y N 0.931 121.314 120.300 0.138 0.000 2.636 195 Y HA 0.304 4.851 4.550 -0.004 0.000 0.260 195 Y C 1.630 177.692 175.900 0.268 0.000 1.177 195 Y CA -1.082 57.126 58.100 0.180 0.000 1.209 195 Y CB 0.360 38.941 38.460 0.201 0.000 1.166 195 Y HN 0.003 nan 8.280 nan 0.000 0.531 196 K N 0.639 121.192 120.400 0.255 0.000 2.160 196 K HA -0.203 4.115 4.320 -0.004 0.000 0.206 196 K C 0.414 177.008 176.600 -0.010 0.000 1.047 196 K CA 2.017 58.363 56.287 0.098 0.000 0.930 196 K CB 0.035 32.551 32.500 0.026 0.000 0.720 196 K HN 0.254 nan 8.250 nan 0.000 0.450 197 D N 0.617 121.067 120.400 0.084 0.000 2.340 197 D HA 0.009 4.647 4.640 -0.004 0.000 0.220 197 D C 0.174 176.542 176.300 0.114 0.000 1.039 197 D CA 0.195 54.235 54.000 0.065 0.000 0.866 197 D CB 0.205 41.038 40.800 0.055 0.000 0.913 197 D HN 0.128 nan 8.370 nan 0.000 0.523 198 I N 1.744 122.444 120.570 0.216 0.000 2.452 198 I HA 0.031 4.199 4.170 -0.004 0.000 0.287 198 I C 0.855 177.088 176.117 0.193 0.000 1.079 198 I CA -0.266 61.123 61.300 0.148 0.000 1.387 198 I CB 0.386 38.447 38.000 0.102 0.000 1.404 198 I HN -0.260 nan 8.210 nan 0.000 0.522 199 K N 6.603 127.025 120.400 0.036 0.000 2.234 199 K HA 0.392 4.710 4.320 -0.004 0.000 0.282 199 K C -1.433 175.121 176.600 -0.076 0.000 1.039 199 K CA -0.287 56.079 56.287 0.131 0.000 0.928 199 K CB 0.677 33.229 32.500 0.087 0.000 1.039 199 K HN 0.238 nan 8.250 nan 0.000 0.470 200 F N 5.469 125.557 119.950 0.229 0.000 2.467 200 F HA 0.413 4.939 4.527 -0.003 0.000 0.336 200 F C 0.103 175.992 175.800 0.147 0.000 1.123 200 F CA -0.890 57.187 58.000 0.129 0.000 0.964 200 F CB 1.320 40.369 39.000 0.082 0.000 1.136 200 F HN 0.375 nan 8.300 nan 0.000 0.447 201 I N -0.303 120.375 120.570 0.181 0.000 2.545 201 I HA 0.825 4.993 4.170 -0.004 0.000 0.292 201 I C -0.877 175.320 176.117 0.133 0.000 1.040 201 I CA -0.365 60.971 61.300 0.060 0.000 1.068 201 I CB 2.288 40.032 38.000 -0.428 0.000 1.251 201 I HN 0.327 nan 8.210 nan 0.000 0.424 202 S N 4.582 120.427 115.700 0.241 0.000 2.548 202 S HA 0.579 5.047 4.470 -0.004 0.000 0.286 202 S C 0.508 175.259 174.600 0.252 0.000 1.098 202 S CA -0.755 57.561 58.200 0.193 0.000 0.930 202 S CB 2.125 65.401 63.200 0.128 0.000 1.070 202 S HN 0.717 nan 8.310 nan 0.000 0.480 203 L N 1.125 122.412 121.223 0.105 0.000 2.416 203 L HA 0.404 4.741 4.340 -0.004 0.000 0.216 203 L C -0.189 176.650 176.870 -0.053 0.000 1.098 203 L CA 0.579 55.401 54.840 -0.030 0.000 0.840 203 L CB 0.028 42.014 42.059 -0.123 0.000 0.981 203 L HN 0.367 nan 8.230 nan 0.000 0.462 204 L N -1.458 119.768 121.223 0.005 0.000 2.505 204 L HA 0.407 4.745 4.340 -0.004 0.000 0.259 204 L C -0.617 176.245 176.870 -0.013 0.000 0.952 204 L CA -0.139 54.701 54.840 0.001 0.000 0.840 204 L CB 2.270 44.355 42.059 0.044 0.000 1.358 204 L HN -0.194 nan 8.230 nan 0.000 0.409 205 S N 1.216 116.901 115.700 -0.025 0.000 2.541 205 S HA 0.294 4.762 4.470 -0.004 0.000 0.283 205 S C 0.710 175.258 174.600 -0.086 0.000 1.196 205 S CA -0.030 58.144 58.200 -0.043 0.000 1.062 205 S CB 0.847 64.032 63.200 -0.025 0.000 1.009 205 S HN 0.796 nan 8.310 nan 0.000 0.502 206 D N 2.815 123.142 120.400 -0.122 0.000 2.351 206 D HA -0.136 4.501 4.640 -0.004 0.000 0.216 206 D C 0.581 176.794 176.300 -0.145 0.000 0.968 206 D CA 0.731 54.624 54.000 -0.177 0.000 0.899 206 D CB -0.203 40.468 40.800 -0.215 0.000 0.907 206 D HN 0.568 nan 8.370 nan 0.000 0.514 207 D N 0.785 121.126 120.400 -0.098 0.000 2.310 207 D HA -0.027 4.611 4.640 -0.004 0.000 0.212 207 D C 1.906 178.171 176.300 -0.059 0.000 0.965 207 D CA 1.062 55.014 54.000 -0.080 0.000 0.879 207 D CB -0.013 40.757 40.800 -0.050 0.000 0.921 207 D HN 0.419 nan 8.370 nan 0.000 0.510 208 A N 0.184 122.975 122.820 -0.049 0.000 2.119 208 A HA 0.062 4.380 4.320 -0.004 0.000 0.216 208 A C 1.170 178.751 177.584 -0.004 0.000 1.152 208 A CA 0.097 52.121 52.037 -0.021 0.000 0.708 208 A CB -0.109 18.884 19.000 -0.011 0.000 0.805 208 A HN 0.140 nan 8.150 nan 0.000 0.460 209 L N 1.434 122.643 121.223 -0.025 0.000 2.331 209 L HA 0.349 4.686 4.340 -0.004 0.000 0.278 209 L C 0.815 177.724 176.870 0.065 0.000 1.106 209 L CA -0.293 54.571 54.840 0.041 0.000 0.824 209 L CB 1.185 43.250 42.059 0.010 0.000 1.142 209 L HN 0.419 nan 8.230 nan 0.000 0.443 210 T N -2.084 112.571 114.554 0.169 0.000 2.718 210 T HA 0.212 4.560 4.350 -0.004 0.000 0.267 210 T C 0.693 175.605 174.700 0.353 0.000 0.957 210 T CA -0.592 61.613 62.100 0.175 0.000 1.025 210 T CB 1.438 70.359 68.868 0.088 0.000 1.355 210 T HN 0.475 nan 8.240 nan 0.000 0.572 211 E N 0.358 120.703 120.200 0.241 0.000 2.265 211 E HA -0.116 4.231 4.350 -0.004 0.000 0.196 211 E C 1.748 178.358 176.600 0.016 0.000 0.996 211 E CA 1.482 58.005 56.400 0.205 0.000 0.832 211 E CB -0.486 29.287 29.700 0.121 0.000 0.756 211 E HN 0.716 nan 8.360 nan 0.000 0.491 212 E N -0.414 119.799 120.200 0.022 0.000 2.338 212 E HA -0.123 4.225 4.350 -0.004 0.000 0.197 212 E C 0.996 177.539 176.600 -0.096 0.000 1.007 212 E CA 0.955 57.331 56.400 -0.040 0.000 0.849 212 E CB -0.148 29.547 29.700 -0.009 0.000 0.774 212 E HN 0.393 nan 8.360 nan 0.000 0.506 213 N N -0.197 118.461 118.700 -0.070 0.000 2.336 213 N HA 0.019 4.757 4.740 -0.004 0.000 0.189 213 N C -0.154 174.938 175.510 -0.696 0.000 1.113 213 N CA -0.152 52.804 53.050 -0.157 0.000 0.858 213 N CB 0.400 38.975 38.487 0.146 0.000 0.970 213 N HN 0.007 nan 8.380 nan 0.000 0.471 214 C N 0.645 119.372 119.300 -0.955 0.000 2.627 214 C HA 0.331 4.789 4.460 -0.004 0.000 0.404 214 C C 1.855 176.241 174.990 -1.006 0.000 1.340 214 C CA -0.416 57.660 59.018 -1.570 0.000 1.758 214 C CB -0.750 26.222 27.740 -1.280 0.000 2.501 214 C HN 0.589 nan 8.230 nan 0.000 0.588 215 G N 4.086 112.162 108.800 -1.208 0.000 3.088 215 G HA2 0.100 4.058 3.960 -0.004 0.000 0.217 215 G HA3 0.100 4.058 3.960 -0.004 0.000 0.217 215 G C 0.182 174.639 174.900 -0.738 0.000 1.159 215 G CA -0.034 44.469 45.100 -0.995 0.000 0.760 215 G HN 0.798 nan 8.290 nan 0.000 0.550 216 D N 1.109 121.035 120.400 -0.790 0.000 2.472 216 D HA 0.152 4.790 4.640 -0.004 0.000 0.237 216 D C 0.278 176.093 176.300 -0.808 0.000 1.141 216 D CA 0.554 53.990 54.000 -0.939 0.000 0.875 216 D CB 1.089 41.495 40.800 -0.657 0.000 1.192 216 D HN -0.068 nan 8.370 nan 0.000 0.450 217 S N 2.095 117.145 115.700 -1.084 0.000 2.455 217 S HA 0.078 4.546 4.470 -0.004 0.000 0.278 217 S C 0.460 174.981 174.600 -0.131 0.000 1.216 217 S CA -0.497 57.452 58.200 -0.419 0.000 1.055 217 S CB 0.494 63.520 63.200 -0.290 0.000 0.939 217 S HN 0.154 nan 8.310 nan 0.000 0.494 218 K N 3.100 123.452 120.400 -0.080 0.000 2.326 218 K HA 0.146 4.463 4.320 -0.004 0.000 0.275 218 K C 0.350 177.013 176.600 0.105 0.000 1.018 218 K CA -0.397 55.897 56.287 0.013 0.000 0.962 218 K CB 0.200 32.683 32.500 -0.027 0.000 0.953 218 K HN 0.537 nan 8.250 nan 0.000 0.475 219 N N 1.294 120.071 118.700 0.128 0.000 2.721 219 N HA -0.270 4.468 4.740 -0.004 0.000 0.249 219 N C -1.174 174.451 175.510 0.192 0.000 1.072 219 N CA 0.988 54.113 53.050 0.126 0.000 0.710 219 N CB -1.326 37.209 38.487 0.079 0.000 0.993 219 N HN 0.500 nan 8.380 nan 0.000 0.547 220 Y N 0.723 121.100 120.300 0.128 0.000 2.342 220 Y HA 0.455 5.003 4.550 -0.003 0.000 0.334 220 Y C 1.472 177.442 175.900 0.117 0.000 1.067 220 Y CA 0.161 58.349 58.100 0.147 0.000 1.128 220 Y CB 1.095 39.708 38.460 0.255 0.000 1.200 220 Y HN 0.133 nan 8.280 nan 0.000 0.464 221 T N 0.820 115.032 114.554 -0.570 0.000 3.043 221 T HA 0.400 4.748 4.350 -0.004 0.000 0.272 221 T C 0.698 175.015 174.700 -0.639 0.000 0.990 221 T CA 0.164 61.983 62.100 -0.469 0.000 0.897 221 T CB -0.291 68.448 68.868 -0.214 0.000 1.111 221 T HN 0.752 nan 8.240 nan 0.000 0.529 222 G N 2.724 110.779 108.800 -1.242 0.000 2.535 222 G HA2 0.610 4.567 3.960 -0.004 0.000 0.282 222 G HA3 0.610 4.567 3.960 -0.004 0.000 0.282 222 G C -2.349 172.348 174.900 -0.338 0.000 1.350 222 G CA -1.366 43.352 45.100 -0.638 0.000 1.039 222 G HN 0.291 nan 8.290 nan 0.000 0.509 223 P HA 0.201 nan 4.420 nan 0.000 0.276 223 P C 0.282 177.669 177.300 0.145 0.000 1.244 223 P CA -0.508 62.603 63.100 0.019 0.000 0.801 223 P CB 1.967 33.676 31.700 0.015 0.000 1.006 224 R N 0.639 121.166 120.500 0.045 0.000 2.119 224 R HA 0.070 4.408 4.340 -0.004 0.000 0.222 224 R C 0.019 176.346 176.300 0.045 0.000 1.088 224 R CA 0.886 57.011 56.100 0.042 0.000 0.984 224 R CB 0.036 30.302 30.300 -0.058 0.000 0.884 224 R HN 0.316 nan 8.270 nan 0.000 0.447 225 V N 2.192 122.121 119.914 0.025 0.000 2.448 225 V HA 0.353 4.471 4.120 -0.004 0.000 0.295 225 V C -0.856 175.253 176.094 0.025 0.000 1.025 225 V CA -0.837 61.471 62.300 0.014 0.000 0.859 225 V CB 1.697 33.516 31.823 -0.008 0.000 0.988 225 V HN 0.044 nan 8.190 nan 0.000 0.431 226 L N 3.647 124.886 121.223 0.025 0.000 2.342 226 L HA 0.685 5.023 4.340 -0.004 0.000 0.271 226 L C 0.548 177.424 176.870 0.010 0.000 1.008 226 L CA -0.099 54.757 54.840 0.026 0.000 0.818 226 L CB 2.156 44.238 42.059 0.038 0.000 1.296 226 L HN 0.787 nan 8.230 nan 0.000 0.427 227 S N -0.777 114.927 115.700 0.006 0.000 2.617 227 S HA 0.182 4.650 4.470 -0.004 0.000 0.269 227 S C 1.124 175.720 174.600 -0.006 0.000 1.292 227 S CA -0.740 57.459 58.200 -0.001 0.000 1.010 227 S CB 0.989 64.188 63.200 -0.003 0.000 0.944 227 S HN 0.687 nan 8.310 nan 0.000 0.536 228 C N 1.703 120.997 119.300 -0.010 0.000 2.413 228 C HA 0.024 4.482 4.460 -0.004 0.000 0.276 228 C C 2.952 177.918 174.990 -0.041 0.000 1.248 228 C CA 1.148 60.156 59.018 -0.018 0.000 1.742 228 C CB -1.996 25.736 27.740 -0.014 0.000 2.017 228 C HN 1.072 nan 8.230 nan 0.000 0.481 229 G N 0.511 109.291 108.800 -0.032 0.000 2.440 229 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.218 229 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.218 229 G C 1.169 176.039 174.900 -0.050 0.000 1.154 229 G CA 1.363 46.439 45.100 -0.040 0.000 0.767 229 G HN 0.488 nan 8.290 nan 0.000 0.552 230 D N 0.143 120.526 120.400 -0.029 0.000 2.117 230 D HA -0.079 4.559 4.640 -0.004 0.000 0.198 230 D C 2.799 179.078 176.300 -0.035 0.000 0.982 230 D CA 0.789 54.777 54.000 -0.020 0.000 0.828 230 D CB -0.457 40.343 40.800 0.001 0.000 0.967 230 D HN 0.217 nan 8.370 nan 0.000 0.464 231 V N 1.003 120.898 119.914 -0.032 0.000 2.427 231 V HA -0.173 3.945 4.120 -0.004 0.000 0.248 231 V C 2.633 178.658 176.094 -0.114 0.000 1.051 231 V CA 0.914 63.203 62.300 -0.018 0.000 1.048 231 V CB -0.416 31.419 31.823 0.021 0.000 0.666 231 V HN 0.196 nan 8.190 nan 0.000 0.456 232 L N 0.257 121.335 121.223 -0.243 0.000 2.083 232 L HA -0.172 4.166 4.340 -0.004 0.000 0.209 232 L C 2.630 179.080 176.870 -0.699 0.000 1.083 232 L CA 1.544 55.986 54.840 -0.663 0.000 0.752 232 L CB -0.605 41.078 42.059 -0.627 0.000 0.899 232 L HN 0.385 nan 8.230 nan 0.000 0.433 233 A N -0.486 122.176 122.820 -0.264 0.000 2.121 233 A HA -0.182 4.136 4.320 -0.004 0.000 0.218 233 A C 1.952 179.489 177.584 -0.078 0.000 1.154 233 A CA 1.222 53.211 52.037 -0.081 0.000 0.679 233 A CB -0.359 18.628 19.000 -0.021 0.000 0.795 233 A HN 0.500 nan 8.150 nan 0.000 0.458 234 E N -0.387 119.745 120.200 -0.114 0.000 2.482 234 E HA -0.020 4.328 4.350 -0.004 0.000 0.196 234 E C 0.251 176.891 176.600 0.067 0.000 1.047 234 E CA 0.462 56.862 56.400 -0.001 0.000 0.869 234 E CB -0.050 29.683 29.700 0.055 0.000 0.836 234 E HN 0.974 nan 8.360 nan 0.000 0.520 235 H N -1.842 117.254 119.070 0.044 0.000 2.980 235 H HA 0.387 4.941 4.556 -0.004 0.000 0.367 235 H C -3.141 172.282 175.328 0.158 0.000 1.206 235 H CA -2.907 53.179 56.048 0.065 0.000 1.126 235 H CB 0.867 30.646 29.762 0.028 0.000 1.838 235 H HN -0.294 nan 8.280 nan 0.000 0.552 236 P HA 0.109 nan 4.420 nan 0.000 0.271 236 P C -0.329 177.153 177.300 0.304 0.000 1.233 236 P CA 0.623 63.841 63.100 0.198 0.000 0.764 236 P CB 0.148 31.920 31.700 0.120 0.000 0.825 237 H N 0.000 119.100 119.070 0.050 0.000 2.539 237 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 237 H CA 0.000 56.086 56.048 0.064 0.000 1.023 237 H CB 0.000 29.795 29.762 0.056 0.000 1.292 237 H HN 0.000 nan 8.280 nan 0.000 0.496