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 1eoo_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.621 174.600 0.035 0.000 1.055 2 S CA 0.000 58.285 58.200 0.141 0.000 1.107 2 S CB 0.000 63.249 63.200 0.082 0.000 0.593 3 L N 1.766 122.933 121.223 -0.094 0.000 1.988 3 L HA 0.218 4.558 4.340 -0.000 0.000 0.207 3 L C 2.662 179.356 176.870 -0.293 0.000 1.071 3 L CA 2.397 56.917 54.840 -0.534 0.000 0.744 3 L CB -0.956 40.978 42.059 -0.209 0.000 0.893 3 L HN 0.877 nan 8.230 nan 0.000 0.433 4 R N -0.169 120.230 120.500 -0.167 0.000 2.094 4 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 4 R C 2.359 178.428 176.300 -0.385 0.000 1.137 4 R CA 2.426 58.244 56.100 -0.469 0.000 0.943 4 R CB -0.696 29.218 30.300 -0.642 0.000 0.850 4 R HN 0.713 nan 8.270 nan 0.000 0.433 5 S N -0.328 115.227 115.700 -0.242 0.000 2.423 5 S HA -0.106 4.363 4.470 -0.000 0.000 0.231 5 S C 1.573 176.066 174.600 -0.179 0.000 1.014 5 S CA 1.208 59.291 58.200 -0.195 0.000 0.965 5 S CB -0.101 63.035 63.200 -0.106 0.000 0.785 5 S HN 0.358 nan 8.310 nan 0.000 0.495 6 D N 1.249 121.555 120.400 -0.157 0.000 2.097 6 D HA 0.011 4.651 4.640 -0.000 0.000 0.197 6 D C 1.871 178.063 176.300 -0.180 0.000 0.984 6 D CA 0.692 54.623 54.000 -0.116 0.000 0.826 6 D CB -0.406 40.356 40.800 -0.064 0.000 0.973 6 D HN 0.314 nan 8.370 nan 0.000 0.460 7 L N 1.804 122.880 121.223 -0.245 0.000 1.989 7 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 7 L C 2.375 179.052 176.870 -0.321 0.000 1.071 7 L CA 1.429 56.115 54.840 -0.256 0.000 0.749 7 L CB -0.866 41.044 42.059 -0.249 0.000 0.890 7 L HN 0.146 nan 8.230 nan 0.000 0.431 8 I N -2.932 117.391 120.570 -0.412 0.000 2.286 8 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 8 I C 1.908 177.559 176.117 -0.777 0.000 1.115 8 I CA 1.649 62.565 61.300 -0.639 0.000 1.392 8 I CB -0.951 36.658 38.000 -0.652 0.000 1.065 8 I HN 0.261 nan 8.210 nan 0.000 0.418 9 N N 2.063 120.507 118.700 -0.426 0.000 2.216 9 N HA -0.036 4.704 4.740 -0.000 0.000 0.183 9 N C 2.079 177.497 175.510 -0.153 0.000 1.017 9 N CA 1.771 54.684 53.050 -0.229 0.000 0.861 9 N CB -0.398 38.030 38.487 -0.098 0.000 0.986 9 N HN 0.533 nan 8.380 nan 0.000 0.428 10 A N 1.215 123.934 122.820 -0.168 0.000 1.898 10 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 10 A C 2.324 179.838 177.584 -0.116 0.000 1.181 10 A CA 0.856 52.826 52.037 -0.112 0.000 0.620 10 A CB -0.713 18.217 19.000 -0.116 0.000 0.819 10 A HN 0.181 nan 8.150 nan 0.000 0.442 11 L N -1.689 119.414 121.223 -0.200 0.000 1.976 11 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 11 L C 2.687 179.558 176.870 0.001 0.000 1.071 11 L CA 1.595 56.338 54.840 -0.160 0.000 0.746 11 L CB -0.925 40.967 42.059 -0.277 0.000 0.890 11 L HN 0.417 nan 8.230 nan 0.000 0.432 12 Y N 0.554 120.824 120.300 -0.051 0.000 2.081 12 Y HA -0.294 4.256 4.550 -0.000 0.000 0.280 12 Y C 2.498 178.397 175.900 -0.002 0.000 1.163 12 Y CA 0.944 59.031 58.100 -0.021 0.000 1.135 12 Y CB -1.218 37.234 38.460 -0.014 0.000 0.970 12 Y HN 0.262 nan 8.280 nan 0.000 0.498 13 D N -0.150 120.342 120.400 0.153 0.000 2.108 13 D HA -0.203 4.437 4.640 -0.000 0.000 0.190 13 D C 2.180 178.520 176.300 0.067 0.000 0.995 13 D CA 1.788 55.834 54.000 0.078 0.000 0.834 13 D CB -0.471 40.352 40.800 0.038 0.000 0.967 13 D HN 0.264 nan 8.370 nan 0.000 0.446 14 E N 0.366 120.612 120.200 0.078 0.000 2.114 14 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 14 E C 1.656 178.451 176.600 0.325 0.000 1.008 14 E CA 1.475 57.967 56.400 0.152 0.000 0.810 14 E CB -0.363 29.316 29.700 -0.035 0.000 0.739 14 E HN 0.180 nan 8.360 nan 0.000 0.456 15 N N -1.016 117.873 118.700 0.313 0.000 2.244 15 N HA -0.174 4.566 4.740 -0.000 0.000 0.183 15 N C 1.889 177.526 175.510 0.211 0.000 1.016 15 N CA 2.094 55.377 53.050 0.389 0.000 0.866 15 N CB -0.295 38.358 38.487 0.277 0.000 0.980 15 N HN 0.314 nan 8.380 nan 0.000 0.430 16 Q N -0.251 119.618 119.800 0.114 0.000 2.137 16 Q HA 0.048 4.388 4.340 -0.000 0.000 0.198 16 Q C 2.270 178.253 176.000 -0.028 0.000 0.960 16 Q CA 1.920 57.744 55.803 0.035 0.000 0.847 16 Q CB -1.210 nan 28.738 nan 0.000 0.915 16 Q HN 0.671 nan 8.270 nan 0.000 0.448 17 K N -0.873 119.447 120.400 -0.134 0.000 2.314 17 K HA 0.319 4.639 4.320 -0.000 0.000 0.198 17 K C 0.229 176.517 176.600 -0.520 0.000 1.045 17 K CA 0.709 56.740 56.287 -0.427 0.000 0.988 17 K CB 0.096 nan 32.500 nan 0.000 0.783 17 K HN 0.729 nan 8.250 nan 0.000 0.484 18 Y N 0.221 120.659 120.300 0.230 0.000 2.425 18 Y HA 0.425 4.975 4.550 -0.000 0.000 0.344 18 Y C -0.869 175.125 175.900 0.157 0.000 0.969 18 Y CA -1.581 56.659 58.100 0.233 0.000 1.052 18 Y CB 2.305 40.994 38.460 0.381 0.000 1.215 18 Y HN 0.062 nan 8.280 nan 0.000 0.451 19 D N 2.949 123.510 120.400 0.270 0.000 2.481 19 D HA 0.273 4.913 4.640 -0.000 0.000 0.246 19 D C -0.654 175.725 176.300 0.131 0.000 1.109 19 D CA -0.407 53.717 54.000 0.206 0.000 0.845 19 D CB 2.540 43.460 40.800 0.200 0.000 1.160 19 D HN 0.422 nan 8.370 nan 0.000 0.534 20 V N 0.338 120.284 119.914 0.054 0.000 2.585 20 V HA 0.107 4.227 4.120 -0.000 0.000 0.296 20 V C 1.255 177.360 176.094 0.017 0.000 1.035 20 V CA -0.383 61.908 62.300 -0.015 0.000 1.084 20 V CB 0.423 32.160 31.823 -0.143 0.000 0.953 20 V HN 0.826 nan 8.190 nan 0.000 0.483 21 C N 1.897 121.176 119.300 -0.035 0.000 3.580 21 C HA 0.842 5.302 4.460 -0.000 0.000 0.337 21 C C 0.970 175.907 174.990 -0.088 0.000 1.412 21 C CA 0.162 59.126 59.018 -0.091 0.000 1.797 21 C CB -0.777 26.888 27.740 -0.125 0.000 2.470 21 C HN 1.596 nan 8.230 nan 0.000 0.691 22 G N 1.136 109.907 108.800 -0.048 0.000 2.342 22 G HA2 0.482 4.442 3.960 -0.000 0.000 0.297 22 G HA3 0.482 4.442 3.960 -0.000 0.000 0.297 22 G C -1.638 173.276 174.900 0.023 0.000 1.313 22 G CA -0.231 44.862 45.100 -0.011 0.000 0.830 22 G HN 0.867 nan 8.290 nan 0.000 0.506 23 I N -0.925 119.694 120.570 0.083 0.000 2.354 23 I HA 0.796 4.966 4.170 -0.000 0.000 0.292 23 I C -0.619 175.600 176.117 0.169 0.000 0.989 23 I CA -0.912 60.442 61.300 0.091 0.000 1.188 23 I CB 1.723 39.754 38.000 0.052 0.000 1.342 23 I HN 0.533 nan 8.210 nan 0.000 0.457 24 I N 5.720 126.357 120.570 0.112 0.000 2.437 24 I HA 0.394 4.564 4.170 -0.000 0.000 0.298 24 I C 0.372 176.563 176.117 0.123 0.000 0.984 24 I CA -0.210 61.163 61.300 0.122 0.000 1.214 24 I CB 1.788 39.828 38.000 0.066 0.000 1.365 24 I HN 0.902 nan 8.210 nan 0.000 0.469 25 S N 5.323 121.117 115.700 0.156 0.000 2.617 25 S HA 0.500 4.970 4.470 -0.000 0.000 0.283 25 S C 0.921 175.566 174.600 0.075 0.000 1.189 25 S CA -0.256 58.017 58.200 0.122 0.000 1.036 25 S CB 1.770 65.085 63.200 0.191 0.000 1.014 25 S HN 0.796 nan 8.310 nan 0.000 0.522 26 A N 1.052 123.902 122.820 0.050 0.000 1.986 26 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 26 A C 1.656 179.261 177.584 0.036 0.000 1.171 26 A CA 1.670 53.728 52.037 0.036 0.000 0.640 26 A CB -0.935 18.080 19.000 0.025 0.000 0.811 26 A HN 0.865 nan 8.150 nan 0.000 0.451 27 E N -1.358 118.868 120.200 0.043 0.000 2.516 27 E HA 0.287 4.637 4.350 -0.000 0.000 0.199 27 E C 1.292 177.914 176.600 0.035 0.000 1.069 27 E CA 0.765 57.187 56.400 0.037 0.000 0.876 27 E CB -0.273 29.451 29.700 0.040 0.000 0.843 27 E HN 0.779 nan 8.360 nan 0.000 0.530 28 G N 0.697 109.522 108.800 0.042 0.000 2.195 28 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.246 28 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.246 28 G C 0.376 175.293 174.900 0.028 0.000 0.984 28 G CA 0.168 45.288 45.100 0.033 0.000 0.633 28 G HN 0.290 nan 8.290 nan 0.000 0.525 29 K N 0.592 121.013 120.400 0.036 0.000 2.270 29 K HA 0.612 4.932 4.320 -0.000 0.000 0.276 29 K C 0.126 176.698 176.600 -0.047 0.000 1.023 29 K CA -0.361 55.908 56.287 -0.030 0.000 0.955 29 K CB 0.222 32.706 32.500 -0.028 0.000 0.975 29 K HN 0.251 nan 8.250 nan 0.000 0.471 30 I N 4.798 125.269 120.570 -0.166 0.000 2.389 30 I HA 0.192 4.362 4.170 -0.000 0.000 0.288 30 I C -1.126 174.842 176.117 -0.248 0.000 0.999 30 I CA -0.994 60.251 61.300 -0.092 0.000 1.129 30 I CB 1.084 39.092 38.000 0.013 0.000 1.288 30 I HN 0.523 nan 8.210 nan 0.000 0.444 31 Y N 7.414 127.752 120.300 0.064 0.000 2.353 31 Y HA 0.367 4.917 4.550 -0.000 0.000 0.340 31 Y C -2.036 173.889 175.900 0.042 0.000 0.972 31 Y CA -2.739 55.398 58.100 0.062 0.000 1.157 31 Y CB 0.513 38.986 38.460 0.022 0.000 1.157 31 Y HN 0.365 nan 8.280 nan 0.000 0.495 32 P HA 0.089 nan 4.420 nan 0.000 0.272 32 P C -0.393 176.931 177.300 0.039 0.000 1.254 32 P CA -0.082 63.052 63.100 0.056 0.000 0.795 32 P CB 1.339 33.080 31.700 0.068 0.000 1.022 33 L N -0.804 120.405 121.223 -0.024 0.000 2.416 33 L HA 0.672 5.012 4.340 -0.000 0.000 0.263 33 L C 1.280 178.118 176.870 -0.054 0.000 1.065 33 L CA -0.798 54.012 54.840 -0.050 0.000 0.798 33 L CB 0.557 42.559 42.059 -0.094 0.000 1.267 33 L HN 0.397 nan 8.230 nan 0.000 0.467 34 G N -1.531 107.224 108.800 -0.074 0.000 2.471 34 G HA2 0.506 4.466 3.960 -0.000 0.000 0.332 34 G HA3 0.506 4.466 3.960 -0.000 0.000 0.332 34 G C -0.037 174.810 174.900 -0.088 0.000 1.176 34 G CA 0.100 45.160 45.100 -0.065 0.000 0.949 34 G HN 0.754 nan 8.290 nan 0.000 0.488 35 S N 0.098 115.766 115.700 -0.052 0.000 2.552 35 S HA 0.360 4.830 4.470 -0.000 0.000 0.246 35 S C 0.466 175.070 174.600 0.006 0.000 1.019 35 S CA -0.436 57.754 58.200 -0.018 0.000 1.045 35 S CB -0.303 62.926 63.200 0.049 0.000 0.784 35 S HN 0.669 nan 8.310 nan 0.000 0.453 36 D N -1.146 119.220 120.400 -0.057 0.000 2.269 36 D HA 0.278 4.918 4.640 -0.000 0.000 0.244 36 D C 0.322 176.590 176.300 -0.052 0.000 0.992 36 D CA -0.402 53.583 54.000 -0.025 0.000 0.894 36 D CB 0.790 41.564 40.800 -0.043 0.000 1.248 36 D HN -0.116 nan 8.370 nan 0.000 0.468 37 T N 0.411 115.001 114.554 0.060 0.000 2.833 37 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 37 T C 1.592 176.289 174.700 -0.004 0.000 1.054 37 T CA 1.694 63.847 62.100 0.089 0.000 1.135 37 T CB -0.146 68.864 68.868 0.236 0.000 0.869 37 T HN 0.487 nan 8.240 nan 0.000 0.466 38 K N 1.230 121.621 120.400 -0.015 0.000 2.113 38 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 38 K C 1.911 178.468 176.600 -0.071 0.000 1.047 38 K CA 1.286 57.556 56.287 -0.028 0.000 0.928 38 K CB -0.720 31.765 32.500 -0.025 0.000 0.716 38 K HN 0.197 nan 8.250 nan 0.000 0.446 39 V N 0.529 120.375 119.914 -0.114 0.000 2.273 39 V HA -0.129 3.991 4.120 -0.000 0.000 0.242 39 V C 2.258 178.185 176.094 -0.277 0.000 1.035 39 V CA 1.625 63.825 62.300 -0.166 0.000 1.013 39 V CB -0.350 31.376 31.823 -0.163 0.000 0.652 39 V HN 0.281 nan 8.190 nan 0.000 0.452 40 L N 0.887 121.866 121.223 -0.406 0.000 2.131 40 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 40 L C 2.712 179.216 176.870 -0.610 0.000 1.092 40 L CA 1.750 56.135 54.840 -0.758 0.000 0.759 40 L CB -0.704 40.721 42.059 -1.056 0.000 0.903 40 L HN 0.562 nan 8.230 nan 0.000 0.435 41 S N -1.682 113.897 115.700 -0.201 0.000 2.368 41 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 41 S C 1.971 176.538 174.600 -0.055 0.000 1.029 41 S CA 1.592 59.790 58.200 -0.003 0.000 0.988 41 S CB -0.721 62.529 63.200 0.084 0.000 0.838 41 S HN 0.312 nan 8.310 nan 0.000 0.462 42 T N 2.972 117.465 114.554 -0.101 0.000 2.708 42 T HA 0.033 4.383 4.350 -0.000 0.000 0.266 42 T C 1.756 176.387 174.700 -0.116 0.000 1.037 42 T CA 1.430 63.484 62.100 -0.076 0.000 1.146 42 T CB -0.392 68.430 68.868 -0.077 0.000 0.865 42 T HN 0.261 nan 8.240 nan 0.000 0.435 43 I N 0.963 121.377 120.570 -0.258 0.000 2.127 43 I HA -0.106 4.064 4.170 -0.000 0.000 0.241 43 I C 2.137 178.134 176.117 -0.200 0.000 1.075 43 I CA 1.453 62.577 61.300 -0.294 0.000 1.334 43 I CB -1.473 36.221 38.000 -0.509 0.000 1.040 43 I HN 0.192 nan 8.210 nan 0.000 0.405 44 F N 1.129 120.931 119.950 -0.247 0.000 2.202 44 F HA -0.157 4.370 4.527 -0.000 0.000 0.301 44 F C 2.620 178.301 175.800 -0.198 0.000 1.082 44 F CA 0.903 58.644 58.000 -0.432 0.000 1.313 44 F CB -0.984 37.514 39.000 -0.837 0.000 1.024 44 F HN 0.197 nan 8.300 nan 0.000 0.495 45 E N 0.653 120.910 120.200 0.095 0.000 2.047 45 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 45 E C 2.350 179.066 176.600 0.194 0.000 0.987 45 E CA 0.960 57.459 56.400 0.165 0.000 0.799 45 E CB -0.368 29.411 29.700 0.132 0.000 0.752 45 E HN 0.355 nan 8.360 nan 0.000 0.449 46 L N -0.109 121.198 121.223 0.141 0.000 2.201 46 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 46 L C 2.432 179.425 176.870 0.205 0.000 1.105 46 L CA 0.508 55.437 54.840 0.148 0.000 0.775 46 L CB -0.386 41.724 42.059 0.085 0.000 0.913 46 L HN 0.091 nan 8.230 nan 0.000 0.440 47 F N 0.437 120.413 119.950 0.043 0.000 2.206 47 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 47 F C 2.503 178.352 175.800 0.083 0.000 1.090 47 F CA 1.287 59.324 58.000 0.061 0.000 1.323 47 F CB -0.134 38.919 39.000 0.090 0.000 1.028 47 F HN -0.074 nan 8.300 nan 0.000 0.492 48 S N 0.559 116.339 115.700 0.134 0.000 2.371 48 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 48 S C 1.921 176.453 174.600 -0.115 0.000 1.029 48 S CA 0.829 59.030 58.200 0.003 0.000 0.978 48 S CB -0.292 62.986 63.200 0.130 0.000 0.833 48 S HN 0.338 nan 8.310 nan 0.000 0.466 49 R N 1.225 121.746 120.500 0.034 0.000 2.191 49 R HA -0.200 4.140 4.340 -0.000 0.000 0.248 49 R C -0.747 175.533 176.300 -0.033 0.000 1.127 49 R CA 2.196 58.358 56.100 0.103 0.000 0.943 49 R CB -2.064 28.430 30.300 0.323 0.000 0.891 49 R HN 0.383 nan 8.270 nan 0.000 0.439 50 P HA -0.065 nan 4.420 nan 0.000 0.221 50 P C 1.096 178.337 177.300 -0.100 0.000 1.150 50 P CA 1.119 64.190 63.100 -0.048 0.000 0.800 50 P CB 0.001 31.673 31.700 -0.048 0.000 0.787 51 I N -1.068 119.406 120.570 -0.161 0.000 2.193 51 I HA -0.190 3.980 4.170 -0.000 0.000 0.240 51 I C 2.276 178.289 176.117 -0.174 0.000 1.084 51 I CA 1.322 62.521 61.300 -0.169 0.000 1.365 51 I CB -0.620 37.251 38.000 -0.214 0.000 1.064 51 I HN -0.168 nan 8.210 nan 0.000 0.410 52 I N 0.907 121.319 120.570 -0.263 0.000 2.264 52 I HA -0.327 3.843 4.170 -0.000 0.000 0.248 52 I C 2.269 178.267 176.117 -0.198 0.000 1.111 52 I CA 1.763 62.874 61.300 -0.315 0.000 1.382 52 I CB -0.544 37.046 38.000 -0.684 0.000 1.060 52 I HN 0.339 nan 8.210 nan 0.000 0.418 53 N N 0.883 119.498 118.700 -0.141 0.000 2.171 53 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 53 N C 2.039 177.544 175.510 -0.009 0.000 1.021 53 N CA 1.977 55.010 53.050 -0.028 0.000 0.854 53 N CB -0.101 38.403 38.487 0.027 0.000 0.994 53 N HN 0.211 nan 8.380 nan 0.000 0.426 54 K N 1.234 121.618 120.400 -0.026 0.000 1.978 54 K HA -0.089 4.231 4.320 -0.000 0.000 0.214 54 K C 1.895 178.507 176.600 0.020 0.000 1.049 54 K CA 1.720 58.006 56.287 -0.002 0.000 0.939 54 K CB -1.485 31.006 32.500 -0.015 0.000 0.721 54 K HN 0.190 nan 8.250 nan 0.000 0.441 55 I N 1.400 121.965 120.570 -0.008 0.000 2.151 55 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 55 I C 2.913 179.065 176.117 0.058 0.000 1.080 55 I CA 1.707 63.016 61.300 0.014 0.000 1.339 55 I CB -1.667 36.283 38.000 -0.085 0.000 1.039 55 I HN 0.459 nan 8.210 nan 0.000 0.409 56 A N 1.218 124.038 122.820 0.000 0.000 1.841 56 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 56 A C 2.382 180.070 177.584 0.174 0.000 1.199 56 A CA 2.255 54.317 52.037 0.043 0.000 0.621 56 A CB -0.987 18.016 19.000 0.005 0.000 0.835 56 A HN 0.615 nan 8.150 nan 0.000 0.445 57 E N 1.073 121.342 120.200 0.115 0.000 2.055 57 E HA -0.359 3.991 4.350 -0.000 0.000 0.209 57 E C 1.851 178.523 176.600 0.122 0.000 1.036 57 E CA 2.207 58.669 56.400 0.103 0.000 0.849 57 E CB -0.527 29.210 29.700 0.062 0.000 0.767 57 E HN 0.736 nan 8.360 nan 0.000 0.461 58 K N -0.436 120.042 120.400 0.130 0.000 2.589 58 K HA -0.144 4.176 4.320 -0.000 0.000 0.195 58 K C 1.108 177.754 176.600 0.077 0.000 1.040 58 K CA 1.584 57.932 56.287 0.101 0.000 0.950 58 K CB -0.271 32.287 32.500 0.097 0.000 0.781 58 K HN 0.378 nan 8.250 nan 0.000 0.486 59 H N -0.390 118.746 119.070 0.109 0.000 2.581 59 H HA 0.137 4.693 4.556 -0.000 0.000 0.275 59 H C 0.525 175.925 175.328 0.121 0.000 1.126 59 H CA 0.155 56.300 56.048 0.163 0.000 1.097 59 H CB 1.150 31.090 29.762 0.298 0.000 1.626 59 H HN 0.551 nan 8.280 nan 0.000 0.565 60 G N 1.104 109.974 108.800 0.117 0.000 2.153 60 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 60 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 60 G C -0.426 174.435 174.900 -0.064 0.000 0.994 60 G CA 0.152 45.239 45.100 -0.020 0.000 0.698 60 G HN 0.359 nan 8.290 nan 0.000 0.521 61 Y N -0.402 119.898 120.300 0.001 0.000 2.361 61 Y HA 0.619 5.169 4.550 -0.000 0.000 0.332 61 Y C 0.924 176.777 175.900 -0.079 0.000 1.101 61 Y CA -1.351 56.720 58.100 -0.048 0.000 1.137 61 Y CB 1.007 39.470 38.460 0.005 0.000 1.207 61 Y HN 0.025 nan 8.280 nan 0.000 0.463 62 I N 3.833 124.392 120.570 -0.018 0.000 2.395 62 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 62 I C -0.314 175.860 176.117 0.096 0.000 1.023 62 I CA -0.616 60.635 61.300 -0.082 0.000 1.350 62 I CB 0.873 38.625 38.000 -0.413 0.000 1.409 62 I HN 0.241 nan 8.210 nan 0.000 0.507 63 V N 6.984 126.980 119.914 0.137 0.000 2.370 63 V HA 0.364 4.484 4.120 -0.000 0.000 0.283 63 V C 0.046 176.275 176.094 0.226 0.000 1.023 63 V CA -0.666 61.760 62.300 0.211 0.000 0.857 63 V CB 1.275 33.220 31.823 0.204 0.000 0.985 63 V HN 0.680 nan 8.190 nan 0.000 0.443 64 E N 3.716 124.076 120.200 0.266 0.000 2.224 64 E HA 0.481 4.831 4.350 -0.000 0.000 0.265 64 E C -0.933 175.721 176.600 0.090 0.000 0.878 64 E CA -0.645 55.878 56.400 0.204 0.000 0.759 64 E CB 2.595 32.477 29.700 0.304 0.000 1.164 64 E HN 0.689 nan 8.360 nan 0.000 0.414 65 E N 2.477 122.669 120.200 -0.014 0.000 2.250 65 E HA 0.345 4.695 4.350 -0.000 0.000 0.265 65 E C -2.296 174.238 176.600 -0.110 0.000 1.033 65 E CA -2.083 54.216 56.400 -0.167 0.000 0.888 65 E CB 0.660 30.224 29.700 -0.226 0.000 1.151 65 E HN 0.202 nan 8.360 nan 0.000 0.412 66 P HA 0.041 nan 4.420 nan 0.000 0.271 66 P C 0.072 177.317 177.300 -0.093 0.000 1.218 66 P CA 0.228 63.278 63.100 -0.082 0.000 0.780 66 P CB 0.607 32.273 31.700 -0.057 0.000 0.901 67 K N 1.540 121.887 120.400 -0.090 0.000 2.202 67 K HA -0.014 4.306 4.320 -0.000 0.000 0.201 67 K C 1.166 177.688 176.600 -0.130 0.000 1.051 67 K CA 1.034 57.268 56.287 -0.089 0.000 0.977 67 K CB -0.791 31.668 32.500 -0.069 0.000 0.792 67 K HN 0.645 nan 8.250 nan 0.000 0.469 68 Q N 0.519 120.190 119.800 -0.215 0.000 2.256 68 Q HA 0.229 4.569 4.340 -0.000 0.000 0.232 68 Q C -0.617 175.189 176.000 -0.324 0.000 0.965 68 Q CA -0.532 55.075 55.803 -0.327 0.000 0.908 68 Q CB 0.999 29.389 28.738 -0.579 0.000 1.209 68 Q HN 0.566 nan 8.270 nan 0.000 0.489 69 Q N 1.427 121.077 119.800 -0.250 0.000 2.260 69 Q HA 0.213 4.553 4.340 -0.000 0.000 0.238 69 Q C -0.618 175.319 176.000 -0.105 0.000 0.948 69 Q CA -0.481 55.238 55.803 -0.139 0.000 0.895 69 Q CB 0.755 29.444 28.738 -0.081 0.000 1.218 69 Q HN 0.729 nan 8.270 nan 0.000 0.470 70 N N 0.969 119.674 118.700 0.009 0.000 2.754 70 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 70 N C -1.606 174.083 175.510 0.298 0.000 1.093 70 N CA 0.870 53.989 53.050 0.114 0.000 0.699 70 N CB -1.376 37.167 38.487 0.094 0.000 1.016 70 N HN 0.471 nan 8.380 nan 0.000 0.552 71 H N -0.321 118.769 119.070 0.033 0.000 2.505 71 H HA 0.345 4.901 4.556 -0.000 0.000 0.338 71 H C -0.402 174.951 175.328 0.041 0.000 1.057 71 H CA -0.737 55.337 56.048 0.043 0.000 1.202 71 H CB 0.435 30.191 29.762 -0.010 0.000 1.466 71 H HN 0.243 nan 8.280 nan 0.000 0.499 72 Y N 6.127 126.411 120.300 -0.027 0.000 2.336 72 Y HA 0.320 4.870 4.550 -0.000 0.000 0.331 72 Y C -2.575 173.192 175.900 -0.222 0.000 1.211 72 Y CA -1.371 56.623 58.100 -0.177 0.000 1.346 72 Y CB 0.950 39.100 38.460 -0.517 0.000 1.271 72 Y HN 0.462 nan 8.280 nan 0.000 0.538 73 P HA 0.198 nan 4.420 nan 0.000 0.290 73 P C -0.724 176.365 177.300 -0.352 0.000 1.302 73 P CA -0.357 62.232 63.100 -0.851 0.000 0.893 73 P CB 1.904 32.857 31.700 -1.244 0.000 1.272 74 D N -0.310 119.948 120.400 -0.236 0.000 2.123 74 D HA -0.066 4.574 4.640 -0.000 0.000 0.196 74 D C 0.140 176.012 176.300 -0.714 0.000 0.992 74 D CA 1.943 55.731 54.000 -0.353 0.000 0.833 74 D CB -0.312 40.424 40.800 -0.107 0.000 0.954 74 D HN 0.363 nan 8.370 nan 0.000 0.455 75 F N -0.353 119.549 119.950 -0.080 0.000 2.536 75 F HA 0.303 4.830 4.527 0.000 0.000 0.322 75 F C 0.083 175.860 175.800 -0.037 0.000 1.144 75 F CA -0.745 57.236 58.000 -0.032 0.000 0.924 75 F CB 2.154 41.149 39.000 -0.008 0.000 1.181 75 F HN -0.495 nan 8.300 nan 0.000 0.438 76 T N 5.057 119.725 114.554 0.190 0.000 2.743 76 T HA 0.596 4.946 4.350 -0.000 0.000 0.292 76 T C -0.671 174.197 174.700 0.279 0.000 0.972 76 T CA -0.340 61.911 62.100 0.252 0.000 0.967 76 T CB 0.407 69.484 68.868 0.347 0.000 0.926 76 T HN 0.183 nan 8.240 nan 0.000 0.459 77 L N 5.370 126.706 121.223 0.189 0.000 2.329 77 L HA 0.684 5.024 4.340 -0.000 0.000 0.279 77 L C -0.951 176.137 176.870 0.362 0.000 1.014 77 L CA -0.723 54.232 54.840 0.191 0.000 0.814 77 L CB 1.106 43.075 42.059 -0.151 0.000 1.257 77 L HN 0.674 nan 8.230 nan 0.000 0.424 78 Y N 0.276 120.722 120.300 0.243 0.000 2.474 78 Y HA 0.547 5.097 4.550 0.000 0.000 0.326 78 Y C -0.905 175.051 175.900 0.093 0.000 1.160 78 Y CA -1.917 56.302 58.100 0.198 0.000 1.056 78 Y CB 0.698 39.106 38.460 -0.085 0.000 1.330 78 Y HN 0.402 nan 8.280 nan 0.000 0.447 79 K N 5.724 126.015 120.400 -0.181 0.000 2.368 79 K HA 0.252 4.572 4.320 -0.000 0.000 0.282 79 K C -1.675 174.758 176.600 -0.279 0.000 1.035 79 K CA -1.672 54.350 56.287 -0.441 0.000 0.973 79 K CB 0.833 33.035 32.500 -0.497 0.000 0.957 79 K HN 0.505 nan 8.250 nan 0.000 0.474 80 P HA -0.231 nan 4.420 nan 0.000 0.217 80 P C 0.604 177.842 177.300 -0.103 0.000 1.148 80 P CA 1.418 64.381 63.100 -0.228 0.000 0.828 80 P CB 0.141 31.722 31.700 -0.199 0.000 0.783 81 S N -1.078 114.555 115.700 -0.112 0.000 2.515 81 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 81 S C 0.929 175.494 174.600 -0.057 0.000 0.987 81 S CA 0.413 58.567 58.200 -0.076 0.000 0.936 81 S CB -0.714 62.435 63.200 -0.086 0.000 0.766 81 S HN 0.272 nan 8.310 nan 0.000 0.528 82 E N 1.901 122.070 120.200 -0.052 0.000 3.588 82 E HA 0.208 4.558 4.350 -0.000 0.000 0.213 82 E C -2.039 174.565 176.600 0.007 0.000 1.168 82 E CA -1.995 54.386 56.400 -0.031 0.000 1.254 82 E CB 1.055 30.729 29.700 -0.044 0.000 1.302 82 E HN 0.346 nan 8.360 nan 0.000 0.429 83 P HA -0.168 nan 4.420 nan 0.000 0.218 83 P C 0.480 177.648 177.300 -0.221 0.000 1.146 83 P CA 1.120 64.186 63.100 -0.055 0.000 0.813 83 P CB 0.332 31.994 31.700 -0.062 0.000 0.778 84 N N -0.662 117.944 118.700 -0.157 0.000 2.276 84 N HA 0.071 4.811 4.740 -0.000 0.000 0.212 84 N C 0.196 175.601 175.510 -0.174 0.000 1.127 84 N CA 0.165 53.102 53.050 -0.187 0.000 0.834 84 N CB -0.034 38.379 38.487 -0.123 0.000 1.014 84 N HN 0.097 nan 8.380 nan 0.000 0.491 85 K N 0.218 120.526 120.400 -0.152 0.000 3.167 85 K HA 0.205 4.525 4.320 -0.000 0.000 0.208 85 K C -0.496 176.034 176.600 -0.117 0.000 1.159 85 K CA -0.251 55.971 56.287 -0.110 0.000 1.018 85 K CB 0.780 33.256 32.500 -0.040 0.000 0.927 85 K HN -0.011 nan 8.250 nan 0.000 0.476 86 K N 0.949 121.182 120.400 -0.279 0.000 2.258 86 K HA 0.320 4.640 4.320 -0.000 0.000 0.264 86 K C -0.151 176.349 176.600 -0.166 0.000 1.007 86 K CA 0.048 56.153 56.287 -0.302 0.000 0.941 86 K CB 0.828 32.827 32.500 -0.835 0.000 0.966 86 K HN 0.125 nan 8.250 nan 0.000 0.480 87 I N 1.881 122.378 120.570 -0.121 0.000 2.418 87 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 87 I C -0.504 175.506 176.117 -0.178 0.000 1.008 87 I CA -0.748 60.347 61.300 -0.342 0.000 1.104 87 I CB 1.962 39.526 38.000 -0.726 0.000 1.264 87 I HN 0.564 nan 8.210 nan 0.000 0.438 88 A N 8.068 130.754 122.820 -0.223 0.000 2.289 88 A HA 0.781 5.101 4.320 -0.000 0.000 0.298 88 A C -0.398 177.099 177.584 -0.144 0.000 1.208 88 A CA -0.344 51.545 52.037 -0.247 0.000 0.845 88 A CB 0.269 18.992 19.000 -0.463 0.000 1.125 88 A HN 0.683 nan 8.150 nan 0.000 0.517 89 I N 2.361 122.905 120.570 -0.044 0.000 2.382 89 I HA 0.315 4.485 4.170 -0.000 0.000 0.286 89 I C -1.095 175.119 176.117 0.162 0.000 1.002 89 I CA -0.545 60.830 61.300 0.125 0.000 1.135 89 I CB 1.877 39.977 38.000 0.167 0.000 1.288 89 I HN 0.508 nan 8.210 nan 0.000 0.448 90 D N 6.373 126.884 120.400 0.184 0.000 2.505 90 D HA 0.563 5.203 4.640 -0.000 0.000 0.249 90 D C -0.653 175.765 176.300 0.197 0.000 1.082 90 D CA -0.251 53.871 54.000 0.203 0.000 0.839 90 D CB 2.120 43.094 40.800 0.289 0.000 1.317 90 D HN 0.284 nan 8.370 nan 0.000 0.497 91 I N 3.416 124.117 120.570 0.220 0.000 2.331 91 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 91 I C 0.299 176.540 176.117 0.206 0.000 0.998 91 I CA -0.454 60.973 61.300 0.212 0.000 1.267 91 I CB 0.734 38.901 38.000 0.279 0.000 1.386 91 I HN -0.035 nan 8.210 nan 0.000 0.476 92 K N 4.695 125.205 120.400 0.184 0.000 2.375 92 K HA 0.746 5.066 4.320 -0.000 0.000 0.249 92 K C -0.994 175.847 176.600 0.403 0.000 0.942 92 K CA -0.854 55.591 56.287 0.264 0.000 0.806 92 K CB 2.555 35.207 32.500 0.252 0.000 1.227 92 K HN 0.436 nan 8.250 nan 0.000 0.430 93 T N 0.278 115.094 114.554 0.437 0.000 2.900 93 T HA 0.500 4.850 4.350 -0.000 0.000 0.295 93 T C -0.721 174.162 174.700 0.304 0.000 1.044 93 T CA -0.553 61.828 62.100 0.468 0.000 0.995 93 T CB 2.200 71.356 68.868 0.479 0.000 1.072 93 T HN 0.605 nan 8.240 nan 0.000 0.473 94 T N 0.875 115.535 114.554 0.177 0.000 2.762 94 T HA 0.694 5.044 4.350 -0.000 0.000 0.301 94 T C -1.971 172.676 174.700 -0.087 0.000 1.299 94 T CA -0.673 61.386 62.100 -0.068 0.000 1.005 94 T CB 1.102 69.604 68.868 -0.610 0.000 1.377 94 T HN 0.609 nan 8.240 nan 0.000 0.504 95 Y N -0.742 119.337 120.300 -0.367 0.000 2.662 95 Y HA 0.867 5.417 4.550 -0.000 0.000 0.335 95 Y C -0.544 175.116 175.900 -0.399 0.000 1.066 95 Y CA -1.009 56.670 58.100 -0.703 0.000 1.116 95 Y CB 1.578 39.521 38.460 -0.861 0.000 1.308 95 Y HN 0.560 nan 8.280 nan 0.000 0.502 96 T N 1.229 115.478 114.554 -0.508 0.000 2.921 96 T HA 0.286 4.636 4.350 -0.000 0.000 0.297 96 T C -0.076 174.591 174.700 -0.056 0.000 1.013 96 T CA -0.599 61.272 62.100 -0.382 0.000 0.990 96 T CB 0.939 69.677 68.868 -0.217 0.000 1.023 96 T HN 0.867 nan 8.240 nan 0.000 0.447 97 N N 1.929 120.622 118.700 -0.012 0.000 2.216 97 N HA 0.137 4.877 4.740 -0.000 0.000 0.183 97 N C 0.516 176.061 175.510 0.058 0.000 1.017 97 N CA 0.845 53.965 53.050 0.117 0.000 0.861 97 N CB 0.135 38.693 38.487 0.118 0.000 0.986 97 N HN 0.662 nan 8.380 nan 0.000 0.428 98 K N 0.454 120.864 120.400 0.017 0.000 2.371 98 K HA 0.653 4.973 4.320 -0.000 0.000 0.251 98 K C -0.630 175.976 176.600 0.011 0.000 0.934 98 K CA -0.339 55.961 56.287 0.021 0.000 0.798 98 K CB 0.130 32.642 32.500 0.020 0.000 1.204 98 K HN 0.220 nan 8.250 nan 0.000 0.427 99 E N 1.954 122.166 120.200 0.020 0.000 2.415 99 E HA 0.322 4.671 4.350 -0.000 0.000 0.263 99 E C 0.136 176.749 176.600 0.022 0.000 0.995 99 E CA 0.293 56.702 56.400 0.015 0.000 0.915 99 E CB -0.358 29.353 29.700 0.019 0.000 0.951 99 E HN 0.888 nan 8.360 nan 0.000 0.449 100 N N -1.046 117.673 118.700 0.031 0.000 2.920 100 N HA -0.085 4.655 4.740 -0.000 0.000 0.247 100 N C -0.122 175.475 175.510 0.144 0.000 1.123 100 N CA 1.175 54.274 53.050 0.080 0.000 0.711 100 N CB -1.819 36.700 38.487 0.054 0.000 1.065 100 N HN 1.292 nan 8.380 nan 0.000 0.554 101 E N 0.282 120.535 120.200 0.088 0.000 2.320 101 E HA 0.563 4.912 4.350 -0.000 0.000 0.264 101 E C 0.119 176.676 176.600 -0.072 0.000 0.923 101 E CA -0.801 55.627 56.400 0.046 0.000 0.796 101 E CB 1.281 30.966 29.700 -0.026 0.000 1.262 101 E HN 0.209 nan 8.360 nan 0.000 0.428 102 K N 0.255 120.490 120.400 -0.274 0.000 2.527 102 K HA 0.256 4.576 4.320 -0.000 0.000 0.278 102 K C 0.407 176.896 176.600 -0.185 0.000 0.981 102 K CA 0.603 56.691 56.287 -0.333 0.000 1.009 102 K CB -0.189 32.114 32.500 -0.328 0.000 0.895 102 K HN 0.634 nan 8.250 nan 0.000 0.493 103 I N -1.752 118.766 120.570 -0.086 0.000 3.206 103 I HA 0.630 4.800 4.170 -0.000 0.000 0.313 103 I C -0.852 175.209 176.117 -0.093 0.000 1.103 103 I CA -1.064 60.128 61.300 -0.181 0.000 0.985 103 I CB 2.187 40.056 38.000 -0.218 0.000 1.240 103 I HN 0.457 nan 8.210 nan 0.000 0.464 104 K N 1.497 121.695 120.400 -0.336 0.000 2.589 104 K HA 0.515 4.835 4.320 -0.000 0.000 0.265 104 K C -2.385 173.984 176.600 -0.386 0.000 0.935 104 K CA -0.497 55.717 56.287 -0.122 0.000 0.850 104 K CB 1.973 34.355 32.500 -0.198 0.000 1.372 104 K HN 0.620 nan 8.250 nan 0.000 0.420 105 F N 0.479 120.448 119.950 0.032 0.000 2.593 105 F HA 0.427 4.954 4.527 -0.000 0.000 0.320 105 F C 0.339 176.181 175.800 0.070 0.000 1.060 105 F CA -0.657 57.363 58.000 0.033 0.000 0.940 105 F CB 2.188 41.203 39.000 0.025 0.000 1.268 105 F HN 0.443 nan 8.300 nan 0.000 0.475 106 T N -0.125 114.580 114.554 0.251 0.000 2.837 106 T HA 0.552 4.902 4.350 -0.000 0.000 0.285 106 T C -0.050 174.745 174.700 0.158 0.000 0.984 106 T CA -0.662 61.528 62.100 0.150 0.000 1.049 106 T CB 0.976 69.906 68.868 0.103 0.000 0.947 106 T HN 0.562 nan 8.240 nan 0.000 0.472 107 L N 2.239 123.507 121.223 0.075 0.000 2.928 107 L HA 0.496 4.836 4.340 -0.000 0.000 0.246 107 L C 1.281 178.164 176.870 0.023 0.000 1.239 107 L CA -0.345 54.537 54.840 0.070 0.000 1.035 107 L CB -0.716 41.380 42.059 0.061 0.000 1.360 107 L HN 1.245 nan 8.230 nan 0.000 0.529 108 G N -0.383 108.422 108.800 0.008 0.000 2.710 108 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.668 108 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.668 108 G C 0.021 174.811 174.900 -0.183 0.000 1.320 108 G CA -0.688 44.391 45.100 -0.034 0.000 0.860 108 G HN 0.346 nan 8.290 nan 0.000 0.538 109 G N -1.086 107.530 108.800 -0.307 0.000 2.491 109 G HA2 0.575 4.535 3.960 -0.000 0.000 0.242 109 G HA3 0.575 4.535 3.960 -0.000 0.000 0.242 109 G C 0.517 175.116 174.900 -0.501 0.000 1.266 109 G CA 0.747 45.587 45.100 -0.434 0.000 0.844 109 G HN 1.836 nan 8.290 nan 0.000 0.571 110 Y N -1.196 118.872 120.300 -0.386 0.000 2.481 110 Y HA 0.305 4.855 4.550 -0.000 0.000 0.247 110 Y C 1.631 177.388 175.900 -0.238 0.000 1.151 110 Y CA 0.221 58.129 58.100 -0.321 0.000 1.238 110 Y CB 0.060 38.427 38.460 -0.154 0.000 1.179 110 Y HN 0.469 nan 8.280 nan 0.000 0.524 111 T N -3.049 111.299 114.554 -0.344 0.000 3.091 111 T HA 0.277 4.627 4.350 -0.000 0.000 0.277 111 T C 0.994 175.529 174.700 -0.275 0.000 0.996 111 T CA 0.322 62.276 62.100 -0.243 0.000 0.897 111 T CB -0.344 68.366 68.868 -0.263 0.000 1.109 111 T HN 0.361 nan 8.240 nan 0.000 0.534 112 S N 1.849 117.295 115.700 -0.423 0.000 3.171 112 S HA 0.268 4.738 4.470 -0.000 0.000 0.170 112 S C 1.517 175.892 174.600 -0.374 0.000 0.773 112 S CA 0.184 58.157 58.200 -0.378 0.000 1.114 112 S CB -1.048 61.931 63.200 -0.367 0.000 0.657 112 S HN 0.344 nan 8.310 nan 0.000 0.624 113 F N 2.693 122.482 119.950 -0.269 0.000 2.269 113 F HA 0.191 4.718 4.527 -0.000 0.000 0.301 113 F C 2.192 177.637 175.800 -0.590 0.000 1.082 113 F CA 0.569 58.369 58.000 -0.334 0.000 1.360 113 F CB -1.140 37.689 39.000 -0.285 0.000 1.041 113 F HN 0.400 nan 8.300 nan 0.000 0.512 114 I N -1.067 119.039 120.570 -0.775 0.000 3.001 114 I HA 0.039 4.209 4.170 -0.000 0.000 0.268 114 I C 1.994 177.899 176.117 -0.354 0.000 1.267 114 I CA 1.029 61.893 61.300 -0.727 0.000 1.472 114 I CB -0.326 37.336 38.000 -0.564 0.000 1.089 114 I HN 0.092 nan 8.210 nan 0.000 0.468 115 R N 0.460 120.799 120.500 -0.268 0.000 2.279 115 R HA 0.244 4.584 4.340 -0.000 0.000 0.195 115 R C 0.164 176.424 176.300 -0.067 0.000 0.905 115 R CA -0.014 56.012 56.100 -0.123 0.000 1.044 115 R CB 0.241 30.481 30.300 -0.100 0.000 1.056 115 R HN 0.284 nan 8.270 nan 0.000 0.535 116 N N 0.790 119.446 118.700 -0.072 0.000 2.540 116 N HA 0.036 4.776 4.740 -0.000 0.000 0.275 116 N C -0.318 175.222 175.510 0.050 0.000 1.053 116 N CA -0.075 52.973 53.050 -0.004 0.000 0.876 116 N CB 1.404 39.885 38.487 -0.011 0.000 1.284 116 N HN -0.099 nan 8.380 nan 0.000 0.518 117 N N 1.468 120.229 118.700 0.102 0.000 2.247 117 N HA -0.176 4.564 4.740 -0.000 0.000 0.189 117 N C 1.156 176.784 175.510 0.196 0.000 1.009 117 N CA 2.382 55.550 53.050 0.197 0.000 0.872 117 N CB 0.305 38.907 38.487 0.191 0.000 0.980 117 N HN 0.649 nan 8.380 nan 0.000 0.436 118 T N -4.251 110.375 114.554 0.120 0.000 3.044 118 T HA 0.179 4.529 4.350 -0.000 0.000 0.260 118 T C 0.444 175.166 174.700 0.038 0.000 1.019 118 T CA -0.437 61.717 62.100 0.089 0.000 0.921 118 T CB 0.159 69.065 68.868 0.064 0.000 1.053 118 T HN -0.048 nan 8.240 nan 0.000 0.533 119 K N 2.304 122.732 120.400 0.046 0.000 2.349 119 K HA 0.167 4.487 4.320 -0.000 0.000 0.289 119 K C -0.459 176.155 176.600 0.023 0.000 1.064 119 K CA 0.032 56.327 56.287 0.013 0.000 0.947 119 K CB -0.077 32.426 32.500 0.005 0.000 1.007 119 K HN 0.349 nan 8.250 nan 0.000 0.478 120 N N 2.079 120.705 118.700 -0.124 0.000 2.740 120 N HA -0.242 4.498 4.740 -0.000 0.000 0.248 120 N C -0.941 174.446 175.510 -0.204 0.000 1.062 120 N CA 0.780 53.722 53.050 -0.181 0.000 0.704 120 N CB -1.042 37.517 38.487 0.121 0.000 0.968 120 N HN 0.572 nan 8.380 nan 0.000 0.547 121 I N -1.773 118.555 120.570 -0.404 0.000 2.752 121 I HA 0.279 4.449 4.170 -0.000 0.000 0.295 121 I C 0.920 176.944 176.117 -0.155 0.000 1.219 121 I CA -0.963 60.230 61.300 -0.180 0.000 1.030 121 I CB 1.562 39.549 38.000 -0.022 0.000 1.259 121 I HN -0.175 nan 8.210 nan 0.000 0.423 122 V N 5.850 125.740 119.914 -0.039 0.000 2.343 122 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 122 V C -0.045 175.857 176.094 -0.320 0.000 1.051 122 V CA 1.621 63.850 62.300 -0.117 0.000 1.036 122 V CB -0.809 30.948 31.823 -0.110 0.000 0.654 122 V HN 0.601 nan 8.190 nan 0.000 0.451 123 Y N -1.927 118.469 120.300 0.160 0.000 2.512 123 Y HA 0.520 5.070 4.550 0.000 0.000 0.348 123 Y C -2.494 173.512 175.900 0.176 0.000 0.990 123 Y CA -3.320 54.819 58.100 0.065 0.000 1.033 123 Y CB 1.274 39.628 38.460 -0.176 0.000 1.259 123 Y HN -0.081 nan 8.280 nan 0.000 0.461 124 P HA -0.080 nan 4.420 nan 0.000 0.264 124 P C 0.672 178.200 177.300 0.380 0.000 1.183 124 P CA 0.452 63.709 63.100 0.261 0.000 0.763 124 P CB 0.374 32.172 31.700 0.163 0.000 0.807 125 F N 4.413 124.540 119.950 0.295 0.000 2.087 125 F HA -0.297 4.230 4.527 0.000 0.000 0.299 125 F C 1.606 177.618 175.800 0.354 0.000 1.100 125 F CA 2.501 60.741 58.000 0.400 0.000 1.226 125 F CB -0.725 38.457 39.000 0.303 0.000 0.983 125 F HN 0.365 nan 8.300 nan 0.000 0.479 126 D N -0.688 119.834 120.400 0.203 0.000 2.354 126 D HA -0.227 4.413 4.640 -0.000 0.000 0.216 126 D C 1.567 177.828 176.300 -0.065 0.000 0.970 126 D CA 1.163 55.183 54.000 0.033 0.000 0.905 126 D CB -1.083 39.762 40.800 0.076 0.000 0.903 126 D HN 0.502 nan 8.370 nan 0.000 0.508 127 Q N -1.068 118.671 119.800 -0.103 0.000 2.444 127 Q HA 0.022 4.362 4.340 -0.000 0.000 0.206 127 Q C -0.318 175.383 176.000 -0.499 0.000 0.948 127 Q CA 0.230 55.846 55.803 -0.311 0.000 0.946 127 Q CB 0.126 28.611 28.738 -0.422 0.000 1.027 127 Q HN 0.453 nan 8.270 nan 0.000 0.513 128 Y N 0.254 120.412 120.300 -0.238 0.000 2.342 128 Y HA 0.166 4.716 4.550 -0.000 0.000 0.334 128 Y C 1.267 176.937 175.900 -0.382 0.000 1.067 128 Y CA -0.685 57.206 58.100 -0.349 0.000 1.128 128 Y CB 0.907 39.113 38.460 -0.422 0.000 1.200 128 Y HN -0.032 nan 8.280 nan 0.000 0.464 129 I N -0.636 119.804 120.570 -0.217 0.000 3.708 129 I HA 0.601 4.771 4.170 -0.000 0.000 0.302 129 I C 0.514 176.520 176.117 -0.186 0.000 1.255 129 I CA 0.028 61.229 61.300 -0.166 0.000 1.362 129 I CB 0.476 38.413 38.000 -0.104 0.000 1.100 129 I HN 0.420 nan 8.210 nan 0.000 0.434 130 A N 0.745 123.355 122.820 -0.350 0.000 2.475 130 A HA 0.722 5.042 4.320 -0.000 0.000 0.301 130 A C -1.353 175.863 177.584 -0.613 0.000 1.059 130 A CA -0.377 51.439 52.037 -0.368 0.000 0.710 130 A CB 0.940 19.630 19.000 -0.518 0.000 1.288 130 A HN 0.345 nan 8.150 nan 0.000 0.408 131 H N 1.502 120.572 119.070 0.000 0.000 2.854 131 H HA 0.226 4.782 4.556 0.000 0.000 0.275 131 H C -1.412 174.066 175.328 0.249 0.000 1.198 131 H CA -0.423 55.691 56.048 0.110 0.000 1.489 131 H CB 0.378 30.309 29.762 0.282 0.000 1.519 131 H HN 0.662 nan 8.280 nan 0.000 0.503 132 W N 2.896 124.288 121.300 0.154 0.000 2.381 132 W HA 0.340 5.000 4.660 -0.000 0.000 0.329 132 W C 0.180 176.748 176.519 0.082 0.000 1.157 132 W CA -0.770 56.626 57.345 0.084 0.000 1.240 132 W CB 0.798 30.263 29.460 0.010 0.000 1.199 132 W HN 0.292 nan 8.180 nan 0.000 0.579 133 I N 4.429 125.165 120.570 0.277 0.000 2.389 133 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 133 I C -0.190 175.887 176.117 -0.067 0.000 0.999 133 I CA -1.289 60.077 61.300 0.109 0.000 1.129 133 I CB 1.098 39.135 38.000 0.061 0.000 1.288 133 I HN 0.193 nan 8.210 nan 0.000 0.444 134 I N 5.589 126.084 120.570 -0.125 0.000 2.307 134 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 134 I C 0.716 176.558 176.117 -0.458 0.000 1.054 134 I CA -0.273 60.849 61.300 -0.297 0.000 1.218 134 I CB 1.388 39.324 38.000 -0.106 0.000 1.398 134 I HN 0.622 nan 8.210 nan 0.000 0.475 135 G N 5.940 114.050 108.800 -1.151 0.000 2.335 135 G HA2 0.487 4.447 3.960 -0.000 0.000 0.314 135 G HA3 0.487 4.447 3.960 -0.000 0.000 0.314 135 G C -1.246 173.273 174.900 -0.634 0.000 1.129 135 G CA -0.192 44.222 45.100 -1.143 0.000 0.912 135 G HN 0.367 nan 8.290 nan 0.000 0.443 136 Y N 1.154 121.388 120.300 -0.110 0.000 2.387 136 Y HA 0.536 5.086 4.550 -0.000 0.000 0.336 136 Y C 0.173 176.145 175.900 0.119 0.000 1.067 136 Y CA -0.541 57.503 58.100 -0.093 0.000 1.114 136 Y CB 2.653 40.934 38.460 -0.298 0.000 1.208 136 Y HN 0.361 nan 8.280 nan 0.000 0.458 137 V N 4.006 124.047 119.914 0.212 0.000 2.577 137 V HA 0.409 4.529 4.120 -0.000 0.000 0.303 137 V C -1.283 174.890 176.094 0.131 0.000 1.042 137 V CA -1.161 61.235 62.300 0.160 0.000 0.872 137 V CB 1.162 33.062 31.823 0.128 0.000 0.998 137 V HN 0.630 nan 8.190 nan 0.000 0.423 138 Y N 0.863 121.229 120.300 0.109 0.000 2.499 138 Y HA 0.841 5.391 4.550 -0.000 0.000 0.347 138 Y C -0.180 175.825 175.900 0.174 0.000 0.987 138 Y CA -1.079 57.100 58.100 0.131 0.000 1.044 138 Y CB 1.677 40.275 38.460 0.230 0.000 1.245 138 Y HN 0.446 nan 8.280 nan 0.000 0.461 139 T N 4.613 119.250 114.554 0.139 0.000 2.771 139 T HA 0.353 4.703 4.350 -0.000 0.000 0.291 139 T C 0.068 174.905 174.700 0.228 0.000 0.954 139 T CA -0.714 61.435 62.100 0.081 0.000 1.045 139 T CB 0.237 69.163 68.868 0.096 0.000 0.917 139 T HN 0.550 nan 8.240 nan 0.000 0.484 140 R N 1.819 122.422 120.500 0.171 0.000 2.679 140 R HA 0.328 4.668 4.340 -0.000 0.000 0.268 140 R C -0.736 175.673 176.300 0.183 0.000 1.044 140 R CA -0.093 56.156 56.100 0.247 0.000 1.105 140 R CB 0.414 30.797 30.300 0.139 0.000 0.989 140 R HN 0.319 nan 8.270 nan 0.000 0.447 141 V N 2.557 122.571 119.914 0.167 0.000 2.524 141 V HA 0.251 4.371 4.120 -0.000 0.000 0.297 141 V C -0.057 176.068 176.094 0.052 0.000 1.035 141 V CA -0.947 61.406 62.300 0.089 0.000 0.867 141 V CB 1.679 33.540 31.823 0.063 0.000 1.004 141 V HN 0.982 nan 8.190 nan 0.000 0.426 142 A N 3.762 126.602 122.820 0.033 0.000 2.561 142 A HA 0.533 4.853 4.320 -0.000 0.000 0.234 142 A C 0.886 178.474 177.584 0.006 0.000 1.055 142 A CA 0.980 53.027 52.037 0.017 0.000 0.756 142 A CB -0.054 18.954 19.000 0.013 0.000 0.986 142 A HN 1.317 nan 8.150 nan 0.000 0.505 143 T N 0.768 115.322 114.554 0.001 0.000 2.919 143 T HA 0.599 4.949 4.350 -0.000 0.000 0.302 143 T C 0.536 175.235 174.700 -0.001 0.000 1.031 143 T CA 0.623 62.721 62.100 -0.004 0.000 1.127 143 T CB 0.025 68.890 68.868 -0.005 0.000 0.952 143 T HN 1.554 nan 8.240 nan 0.000 0.540 144 R N 1.316 121.815 120.500 -0.001 0.000 2.758 144 R HA 0.841 5.181 4.340 -0.000 0.000 0.265 144 R C 1.593 177.899 176.300 0.010 0.000 1.016 144 R CA 0.236 56.339 56.100 0.004 0.000 1.040 144 R CB -0.753 29.548 30.300 0.003 0.000 1.152 144 R HN 1.091 nan 8.270 nan 0.000 0.503 145 K N 0.374 120.779 120.400 0.010 0.000 2.152 145 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 145 K C 2.588 179.199 176.600 0.018 0.000 1.048 145 K CA 2.528 58.821 56.287 0.009 0.000 0.933 145 K CB -1.247 31.255 32.500 0.002 0.000 0.721 145 K HN 1.308 nan 8.250 nan 0.000 0.447 146 S N 0.653 116.374 115.700 0.036 0.000 2.465 146 S HA 0.087 4.557 4.470 -0.000 0.000 0.241 146 S C 2.561 177.239 174.600 0.130 0.000 1.000 146 S CA 1.930 60.178 58.200 0.080 0.000 0.964 146 S CB -0.734 62.534 63.200 0.113 0.000 0.763 146 S HN 0.888 nan 8.310 nan 0.000 0.512 147 S N 0.302 116.053 115.700 0.084 0.000 2.428 147 S HA 0.236 4.706 4.470 -0.000 0.000 0.230 147 S C 1.660 176.309 174.600 0.081 0.000 1.014 147 S CA 1.303 59.558 58.200 0.092 0.000 0.957 147 S CB -0.524 62.699 63.200 0.038 0.000 0.784 147 S HN 0.460 nan 8.310 nan 0.000 0.499 148 L N 1.148 122.395 121.223 0.040 0.000 2.693 148 L HA 0.420 4.760 4.340 -0.000 0.000 0.242 148 L C 1.094 177.954 176.870 -0.016 0.000 1.157 148 L CA 0.681 55.532 54.840 0.018 0.000 0.929 148 L CB -2.104 39.957 42.059 0.004 0.000 1.103 148 L HN 0.788 nan 8.230 nan 0.000 0.430 149 K N -1.472 118.899 120.400 -0.048 0.000 2.340 149 K HA 0.852 5.172 4.320 -0.000 0.000 0.244 149 K C 0.266 176.716 176.600 -0.251 0.000 0.973 149 K CA 0.044 56.213 56.287 -0.197 0.000 0.828 149 K CB 0.673 32.955 32.500 -0.364 0.000 1.226 149 K HN 0.325 nan 8.250 nan 0.000 0.437 150 T N 0.302 114.654 114.554 -0.336 0.000 2.918 150 T HA 0.711 5.061 4.350 -0.000 0.000 0.283 150 T C -0.412 174.023 174.700 -0.442 0.000 1.001 150 T CA -0.117 61.757 62.100 -0.376 0.000 1.041 150 T CB 0.061 68.666 68.868 -0.438 0.000 1.028 150 T HN 0.488 nan 8.240 nan 0.000 0.511 151 Y N 0.271 120.432 120.300 -0.232 0.000 2.634 151 Y HA 0.489 5.039 4.550 -0.000 0.000 0.340 151 Y C 0.133 175.958 175.900 -0.125 0.000 1.058 151 Y CA -1.037 56.978 58.100 -0.141 0.000 1.081 151 Y CB 1.925 40.322 38.460 -0.105 0.000 1.295 151 Y HN 0.598 nan 8.280 nan 0.000 0.487 152 N N 0.232 119.002 118.700 0.117 0.000 2.459 152 N HA 0.370 5.110 4.740 -0.000 0.000 0.288 152 N C 0.824 176.364 175.510 0.050 0.000 1.186 152 N CA -0.511 52.566 53.050 0.045 0.000 0.917 152 N CB 1.312 39.815 38.487 0.027 0.000 1.219 152 N HN 0.651 nan 8.380 nan 0.000 0.525 153 I N 0.526 121.112 120.570 0.027 0.000 2.248 153 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 153 I C 0.790 176.918 176.117 0.018 0.000 1.107 153 I CA 1.415 62.727 61.300 0.020 0.000 1.373 153 I CB -0.134 37.876 38.000 0.017 0.000 1.055 153 I HN 0.454 nan 8.210 nan 0.000 0.418 154 N N 0.389 119.102 118.700 0.023 0.000 2.346 154 N HA 0.036 4.776 4.740 -0.000 0.000 0.225 154 N C 0.216 175.741 175.510 0.025 0.000 1.144 154 N CA 0.127 53.189 53.050 0.020 0.000 0.837 154 N CB 0.243 38.740 38.487 0.018 0.000 1.069 154 N HN 0.288 nan 8.380 nan 0.000 0.487 155 E N -0.637 119.583 120.200 0.034 0.000 2.758 155 E HA 0.131 4.481 4.350 -0.000 0.000 0.215 155 E C 1.023 177.601 176.600 -0.037 0.000 0.985 155 E CA -0.065 56.365 56.400 0.050 0.000 1.102 155 E CB 0.556 30.358 29.700 0.170 0.000 1.042 155 E HN 0.296 nan 8.360 nan 0.000 0.480 156 L N 0.824 122.015 121.223 -0.053 0.000 1.997 156 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 156 L C 1.719 178.505 176.870 -0.139 0.000 1.074 156 L CA 1.585 56.363 54.840 -0.105 0.000 0.763 156 L CB -0.342 41.689 42.059 -0.046 0.000 0.890 156 L HN 0.178 nan 8.230 nan 0.000 0.434 157 N N -0.732 117.920 118.700 -0.080 0.000 2.550 157 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 157 N C 1.773 177.227 175.510 -0.094 0.000 1.110 157 N CA 0.990 53.994 53.050 -0.076 0.000 0.912 157 N CB -0.021 38.445 38.487 -0.035 0.000 0.968 157 N HN 0.454 nan 8.380 nan 0.000 0.448 158 E N 0.443 120.580 120.200 -0.106 0.000 2.299 158 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 158 E C 0.642 177.112 176.600 -0.216 0.000 0.998 158 E CA 0.258 56.619 56.400 -0.066 0.000 0.851 158 E CB -0.536 29.203 29.700 0.065 0.000 0.795 158 E HN 0.360 nan 8.360 nan 0.000 0.492 159 I N 1.502 121.779 120.570 -0.490 0.000 2.517 159 I HA 0.353 4.523 4.170 -0.000 0.000 0.285 159 I C -1.456 174.466 176.117 -0.326 0.000 1.106 159 I CA -0.957 59.922 61.300 -0.701 0.000 1.402 159 I CB 1.043 38.596 38.000 -0.744 0.000 1.399 159 I HN 0.134 nan 8.210 nan 0.000 0.535 160 P HA 0.125 nan 4.420 nan 0.000 0.276 160 P C -0.359 176.825 177.300 -0.193 0.000 1.230 160 P CA -0.306 62.702 63.100 -0.152 0.000 0.776 160 P CB 0.614 32.268 31.700 -0.077 0.000 0.888 161 K N 3.135 123.386 120.400 -0.247 0.000 2.201 161 K HA 0.613 4.933 4.320 -0.000 0.000 0.278 161 K C -1.109 175.276 176.600 -0.358 0.000 1.027 161 K CA -0.040 56.004 56.287 -0.405 0.000 0.909 161 K CB 1.269 33.367 32.500 -0.669 0.000 1.062 161 K HN 0.615 nan 8.250 nan 0.000 0.465 162 P HA 0.234 nan 4.420 nan 0.000 0.255 162 P C -0.853 176.464 177.300 0.029 0.000 1.427 162 P CA 0.861 63.891 63.100 -0.116 0.000 0.863 162 P CB -0.655 31.000 31.700 -0.074 0.000 1.444 163 Y N -5.486 114.854 120.300 0.066 0.000 2.744 163 Y HA 0.812 5.362 4.550 -0.000 0.000 0.330 163 Y C -0.464 175.519 175.900 0.140 0.000 1.263 163 Y CA -1.757 56.455 58.100 0.187 0.000 1.065 163 Y CB 0.563 39.178 38.460 0.259 0.000 1.306 163 Y HN 0.039 nan 8.280 nan 0.000 0.459 164 K N -0.657 120.048 120.400 0.508 0.000 2.551 164 K HA 0.641 4.961 4.320 -0.000 0.000 0.269 164 K C 0.230 177.021 176.600 0.318 0.000 0.949 164 K CA -0.916 55.570 56.287 0.333 0.000 0.849 164 K CB 0.910 33.507 32.500 0.161 0.000 1.411 164 K HN 2.399 nan 8.250 nan 0.000 0.432 165 G N -0.745 108.183 108.800 0.212 0.000 2.338 165 G HA2 0.201 4.161 3.960 -0.000 0.000 0.296 165 G HA3 0.201 4.161 3.960 -0.000 0.000 0.296 165 G C 0.486 175.415 174.900 0.048 0.000 1.040 165 G CA 0.673 45.832 45.100 0.097 0.000 1.004 165 G HN 2.221 nan 8.290 nan 0.000 0.509 166 V N -0.136 119.798 119.914 0.033 0.000 2.470 166 V HA 0.633 4.753 4.120 -0.000 0.000 0.276 166 V C 0.669 176.692 176.094 -0.119 0.000 1.040 166 V CA 0.342 62.589 62.300 -0.088 0.000 1.008 166 V CB 0.498 32.138 31.823 -0.305 0.000 0.990 166 V HN 0.457 nan 8.190 nan 0.000 0.477 167 K N 4.348 124.647 120.400 -0.167 0.000 2.259 167 K HA 0.840 5.160 4.320 -0.000 0.000 0.252 167 K C -1.196 175.325 176.600 -0.132 0.000 0.936 167 K CA -0.673 55.439 56.287 -0.291 0.000 0.810 167 K CB 2.775 34.823 32.500 -0.753 0.000 1.143 167 K HN 0.581 nan 8.250 nan 0.000 0.427 168 V N 4.093 123.983 119.914 -0.040 0.000 2.914 168 V HA 0.771 4.891 4.120 -0.000 0.000 0.314 168 V C -1.804 174.467 176.094 0.295 0.000 1.084 168 V CA -0.619 61.577 62.300 -0.173 0.000 0.963 168 V CB 1.428 32.865 31.823 -0.643 0.000 1.025 168 V HN 0.715 nan 8.190 nan 0.000 0.432 169 F N 4.296 124.257 119.950 0.018 0.000 2.654 169 F HA 0.765 5.292 4.527 -0.000 0.000 0.308 169 F C -1.761 173.943 175.800 -0.160 0.000 1.108 169 F CA -1.281 56.724 58.000 0.008 0.000 0.957 169 F CB 1.592 40.531 39.000 -0.100 0.000 1.309 169 F HN 0.582 nan 8.300 nan 0.000 0.446 170 L N 3.003 124.282 121.223 0.093 0.000 2.362 170 L HA 0.789 5.129 4.340 -0.000 0.000 0.275 170 L C -1.322 175.552 176.870 0.007 0.000 0.998 170 L CA -0.400 54.397 54.840 -0.072 0.000 0.820 170 L CB 1.727 43.603 42.059 -0.304 0.000 1.270 170 L HN 0.954 nan 8.230 nan 0.000 0.415 171 Q N 2.165 121.991 119.800 0.043 0.000 2.575 171 Q HA 0.357 4.697 4.340 -0.000 0.000 0.290 171 Q C -1.856 174.143 176.000 -0.001 0.000 0.963 171 Q CA -0.567 55.212 55.803 -0.040 0.000 0.783 171 Q CB 2.095 30.834 28.738 0.003 0.000 1.467 171 Q HN 0.692 nan 8.270 nan 0.000 0.402 172 D N 1.328 121.690 120.400 -0.064 0.000 2.389 172 D HA 0.124 4.764 4.640 -0.000 0.000 0.247 172 D C 0.523 176.806 176.300 -0.028 0.000 1.128 172 D CA 0.029 54.069 54.000 0.067 0.000 0.884 172 D CB 0.975 41.725 40.800 -0.084 0.000 1.194 172 D HN 0.501 nan 8.370 nan 0.000 0.441 173 K N 3.100 123.569 120.400 0.116 0.000 2.063 173 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 173 K C 1.716 178.150 176.600 -0.276 0.000 1.048 173 K CA 1.180 57.465 56.287 -0.005 0.000 0.928 173 K CB -0.050 32.507 32.500 0.095 0.000 0.713 173 K HN 0.790 nan 8.250 nan 0.000 0.442 174 W N 0.272 121.312 121.300 -0.433 0.000 2.402 174 W HA -0.067 4.593 4.660 -0.000 0.000 0.286 174 W C 1.158 177.608 176.519 -0.116 0.000 1.221 174 W CA 0.364 57.352 57.345 -0.596 0.000 1.257 174 W CB -0.638 28.656 29.460 -0.276 0.000 1.120 174 W HN -0.145 nan 8.180 nan 0.000 0.551 175 V N 3.111 122.543 119.914 -0.805 0.000 2.871 175 V HA -0.230 3.890 4.120 -0.000 0.000 0.256 175 V C 2.215 178.098 176.094 -0.350 0.000 1.082 175 V CA 1.887 63.694 62.300 -0.821 0.000 1.105 175 V CB -0.583 30.646 31.823 -0.990 0.000 0.713 175 V HN 0.342 nan 8.190 nan 0.000 0.473 176 I N -1.984 118.463 120.570 -0.205 0.000 3.976 176 I HA 0.538 4.708 4.170 -0.000 0.000 0.337 176 I C 0.937 177.107 176.117 0.088 0.000 1.359 176 I CA -0.269 60.984 61.300 -0.078 0.000 1.098 176 I CB -0.132 37.922 38.000 0.089 0.000 1.027 176 I HN 0.057 nan 8.210 nan 0.000 0.394 177 A N 1.508 124.408 122.820 0.134 0.000 2.386 177 A HA 0.699 5.019 4.320 -0.000 0.000 0.248 177 A C 0.536 178.346 177.584 0.378 0.000 1.082 177 A CA 0.350 52.595 52.037 0.347 0.000 0.789 177 A CB 0.181 19.515 19.000 0.556 0.000 1.025 177 A HN 0.489 nan 8.150 nan 0.000 0.490 178 G N -0.676 108.378 108.800 0.423 0.000 3.075 178 G HA2 0.515 4.475 3.960 -0.000 0.000 0.253 178 G HA3 0.515 4.475 3.960 -0.000 0.000 0.253 178 G C -0.409 174.684 174.900 0.321 0.000 1.353 178 G CA 0.259 45.482 45.100 0.205 0.000 1.051 178 G HN 0.691 nan 8.290 nan 0.000 0.553 179 D N -1.155 119.264 120.400 0.031 0.000 2.501 179 D HA 0.174 4.813 4.640 -0.000 0.000 0.224 179 D C 0.223 176.644 176.300 0.203 0.000 1.202 179 D CA -0.075 53.823 54.000 -0.171 0.000 0.829 179 D CB 0.139 40.620 40.800 -0.532 0.000 1.023 179 D HN 0.169 nan 8.370 nan 0.000 0.499 180 L N 0.752 122.202 121.223 0.378 0.000 2.365 180 L HA 0.688 5.028 4.340 -0.000 0.000 0.273 180 L C 0.263 177.437 176.870 0.508 0.000 1.000 180 L CA -1.565 53.522 54.840 0.413 0.000 0.819 180 L CB 2.036 44.276 42.059 0.302 0.000 1.284 180 L HN -0.088 nan 8.230 nan 0.000 0.418 181 A N 1.579 124.679 122.820 0.467 0.000 2.565 181 A HA 0.322 4.642 4.320 -0.000 0.000 0.237 181 A C 1.188 178.925 177.584 0.255 0.000 1.053 181 A CA 0.598 52.843 52.037 0.346 0.000 0.755 181 A CB 0.306 19.569 19.000 0.438 0.000 0.980 181 A HN 1.000 nan 8.150 nan 0.000 0.506 182 G N 0.700 109.595 108.800 0.158 0.000 2.492 182 G HA2 0.315 4.275 3.960 -0.000 0.000 0.214 182 G HA3 0.315 4.275 3.960 -0.000 0.000 0.214 182 G C 0.638 175.603 174.900 0.109 0.000 1.147 182 G CA 1.046 46.219 45.100 0.122 0.000 0.809 182 G HN 1.487 nan 8.290 nan 0.000 0.533 183 S N -1.981 113.794 115.700 0.125 0.000 2.588 183 S HA 0.696 5.166 4.470 -0.000 0.000 0.275 183 S C 0.618 175.300 174.600 0.136 0.000 1.130 183 S CA 0.016 58.276 58.200 0.099 0.000 0.855 183 S CB 1.650 64.881 63.200 0.052 0.000 1.116 183 S HN 0.273 nan 8.310 nan 0.000 0.472 184 G N 1.735 110.597 108.800 0.103 0.000 2.682 184 G HA2 0.040 4.000 3.960 -0.000 0.000 0.221 184 G HA3 0.040 4.000 3.960 -0.000 0.000 0.221 184 G C 1.121 176.061 174.900 0.067 0.000 1.386 184 G CA 0.528 45.694 45.100 0.111 0.000 0.909 184 G HN 0.801 nan 8.290 nan 0.000 0.558 185 N N 1.320 120.040 118.700 0.035 0.000 2.205 185 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 185 N C 1.693 177.185 175.510 -0.029 0.000 1.015 185 N CA 2.201 55.254 53.050 0.005 0.000 0.862 185 N CB -1.278 37.211 38.487 0.003 0.000 0.986 185 N HN 0.377 nan 8.380 nan 0.000 0.429 186 T N -3.244 111.294 114.554 -0.027 0.000 3.235 186 T HA 0.061 4.411 4.350 -0.000 0.000 0.251 186 T C 0.315 174.929 174.700 -0.143 0.000 1.060 186 T CA 0.154 62.213 62.100 -0.067 0.000 0.949 186 T CB -1.564 67.282 68.868 -0.035 0.000 1.020 186 T HN 0.431 nan 8.240 nan 0.000 0.564 187 T N 0.594 115.043 114.554 -0.174 0.000 3.213 187 T HA -0.251 4.099 4.350 -0.000 0.000 0.427 187 T C -0.149 174.259 174.700 -0.487 0.000 0.772 187 T CA 0.404 62.231 62.100 -0.456 0.000 2.150 187 T CB -2.320 65.999 68.868 -0.916 0.000 1.655 187 T HN 0.704 nan 8.240 nan 0.000 0.584 188 N N 0.466 119.135 118.700 -0.051 0.000 2.466 188 N HA 0.525 5.265 4.740 -0.000 0.000 0.294 188 N C 0.361 175.879 175.510 0.013 0.000 1.129 188 N CA -0.978 52.054 53.050 -0.031 0.000 0.931 188 N CB 1.062 39.536 38.487 -0.021 0.000 1.193 188 N HN 0.427 nan 8.380 nan 0.000 0.500 189 I N 0.858 121.251 120.570 -0.294 0.000 2.529 189 I HA 0.135 4.305 4.170 -0.000 0.000 0.284 189 I C 1.168 177.060 176.117 -0.376 0.000 1.082 189 I CA -0.189 60.538 61.300 -0.956 0.000 1.406 189 I CB 0.844 38.238 38.000 -1.010 0.000 1.405 189 I HN 0.440 nan 8.210 nan 0.000 0.548 190 G N 3.866 112.542 108.800 -0.207 0.000 2.389 190 G HA2 0.459 4.419 3.960 -0.000 0.000 0.317 190 G HA3 0.459 4.419 3.960 -0.000 0.000 0.317 190 G C -0.051 175.003 174.900 0.257 0.000 1.137 190 G CA -0.432 44.757 45.100 0.149 0.000 0.870 190 G HN 0.694 nan 8.290 nan 0.000 0.496 191 S N 1.045 116.951 115.700 0.343 0.000 2.632 191 S HA 0.546 5.016 4.470 -0.000 0.000 0.267 191 S C 0.744 175.606 174.600 0.436 0.000 1.193 191 S CA -0.625 57.829 58.200 0.423 0.000 1.003 191 S CB 0.379 63.949 63.200 0.617 0.000 1.073 191 S HN 0.911 nan 8.310 nan 0.000 0.553 192 I N -0.970 119.807 120.570 0.345 0.000 2.720 192 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 192 I C -0.644 175.719 176.117 0.409 0.000 1.090 192 I CA -0.729 60.646 61.300 0.125 0.000 1.384 192 I CB 0.176 38.074 38.000 -0.171 0.000 1.420 192 I HN 0.508 nan 8.210 nan 0.000 0.575 193 H N 4.722 123.844 119.070 0.087 0.000 2.741 193 H HA 0.822 5.378 4.556 -0.000 0.000 0.282 193 H C -0.104 175.238 175.328 0.022 0.000 1.122 193 H CA -0.682 55.421 56.048 0.092 0.000 1.293 193 H CB 0.614 30.400 29.762 0.040 0.000 1.415 193 H HN 0.866 nan 8.280 nan 0.000 0.472 194 A N 2.489 125.429 122.820 0.199 0.000 2.568 194 A HA 0.528 4.848 4.320 -0.000 0.000 0.291 194 A C -1.113 176.542 177.584 0.118 0.000 1.159 194 A CA -0.909 51.155 52.037 0.045 0.000 0.679 194 A CB 0.922 19.845 19.000 -0.129 0.000 1.285 194 A HN 0.686 nan 8.150 nan 0.000 0.428 195 H N -0.823 118.327 119.070 0.133 0.000 2.547 195 H HA 0.345 4.901 4.556 0.000 0.000 0.362 195 H C 0.836 176.336 175.328 0.287 0.000 1.181 195 H CA 0.915 57.074 56.048 0.184 0.000 1.376 195 H CB 0.241 30.066 29.762 0.106 0.000 1.488 195 H HN 0.736 nan 8.280 nan 0.000 0.583 196 Y N 2.136 122.630 120.300 0.322 0.000 2.132 196 Y HA -0.419 4.131 4.550 -0.000 0.000 0.280 196 Y C 2.144 178.145 175.900 0.168 0.000 1.193 196 Y CA 2.395 60.666 58.100 0.285 0.000 1.157 196 Y CB -0.088 38.485 38.460 0.189 0.000 0.966 196 Y HN 0.712 nan 8.280 nan 0.000 0.511 197 K N -0.752 119.682 120.400 0.057 0.000 2.209 197 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 197 K C 1.324 177.788 176.600 -0.226 0.000 1.048 197 K CA 1.953 58.163 56.287 -0.127 0.000 0.940 197 K CB -0.358 32.142 32.500 0.001 0.000 0.729 197 K HN 0.252 nan 8.250 nan 0.000 0.451 198 D N 0.238 120.521 120.400 -0.196 0.000 2.224 198 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 198 D C 1.286 177.247 176.300 -0.565 0.000 0.965 198 D CA 0.845 54.646 54.000 -0.331 0.000 0.852 198 D CB -0.152 40.464 40.800 -0.308 0.000 0.947 198 D HN 0.222 nan 8.370 nan 0.000 0.494 199 F N 0.104 119.738 119.950 -0.527 0.000 2.234 199 F HA -0.084 4.443 4.527 -0.000 0.000 0.296 199 F C 2.350 177.573 175.800 -0.960 0.000 1.089 199 F CA 0.444 57.897 58.000 -0.912 0.000 1.343 199 F CB -0.345 37.747 39.000 -1.513 0.000 1.040 199 F HN -0.158 nan 8.300 nan 0.000 0.498 200 V N 0.006 119.511 119.914 -0.681 0.000 2.270 200 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 200 V C 1.855 177.770 176.094 -0.298 0.000 1.043 200 V CA 1.955 63.989 62.300 -0.442 0.000 1.014 200 V CB -0.543 31.052 31.823 -0.380 0.000 0.645 200 V HN 0.284 nan 8.190 nan 0.000 0.447 201 E N 0.125 120.156 120.200 -0.282 0.000 2.516 201 E HA 0.112 4.462 4.350 -0.000 0.000 0.199 201 E C 1.334 177.788 176.600 -0.242 0.000 1.069 201 E CA 0.483 56.754 56.400 -0.215 0.000 0.876 201 E CB -0.207 29.387 29.700 -0.177 0.000 0.843 201 E HN 0.676 nan 8.360 nan 0.000 0.530 202 G N 2.530 111.138 108.800 -0.319 0.000 2.333 202 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.296 202 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.296 202 G C -0.143 174.571 174.900 -0.310 0.000 1.059 202 G CA 0.114 45.012 45.100 -0.337 0.000 1.050 202 G HN 0.018 nan 8.290 nan 0.000 0.508 203 K N 1.072 121.273 120.400 -0.333 0.000 2.480 203 K HA 0.452 4.772 4.320 -0.000 0.000 0.241 203 K C 1.480 177.915 176.600 -0.275 0.000 1.261 203 K CA 0.579 56.704 56.287 -0.270 0.000 1.193 203 K CB 0.108 32.454 32.500 -0.257 0.000 1.598 203 K HN 0.558 nan 8.250 nan 0.000 0.278 204 G N 0.077 108.729 108.800 -0.246 0.000 2.553 204 G HA2 0.355 4.315 3.960 -0.000 0.000 0.278 204 G HA3 0.355 4.315 3.960 -0.000 0.000 0.278 204 G C 0.680 175.496 174.900 -0.139 0.000 1.349 204 G CA -0.489 44.495 45.100 -0.192 0.000 1.037 204 G HN 0.515 nan 8.290 nan 0.000 0.508 205 I N -4.414 116.075 120.570 -0.135 0.000 4.439 205 I HA 0.492 4.662 4.170 -0.000 0.000 0.331 205 I C -0.530 175.476 176.117 -0.186 0.000 1.345 205 I CA -0.445 60.730 61.300 -0.207 0.000 1.193 205 I CB 0.387 38.169 38.000 -0.363 0.000 1.221 205 I HN 0.077 nan 8.210 nan 0.000 0.429 206 F N 2.236 122.283 119.950 0.161 0.000 2.397 206 F HA 0.402 4.929 4.527 -0.000 0.000 0.331 206 F C 1.287 177.296 175.800 0.349 0.000 1.090 206 F CA -0.393 57.767 58.000 0.267 0.000 1.065 206 F CB 0.815 40.061 39.000 0.409 0.000 1.184 206 F HN -0.112 nan 8.300 nan 0.000 0.499 207 D N 0.033 120.722 120.400 0.481 0.000 2.224 207 D HA -0.014 4.625 4.640 -0.000 0.000 0.205 207 D C 0.404 176.896 176.300 0.321 0.000 0.965 207 D CA 1.001 55.211 54.000 0.350 0.000 0.852 207 D CB 0.239 41.173 40.800 0.224 0.000 0.947 207 D HN 0.433 nan 8.370 nan 0.000 0.494 208 S N -1.599 114.213 115.700 0.187 0.000 2.615 208 S HA 0.248 4.718 4.470 -0.000 0.000 0.269 208 S C 0.575 174.764 174.600 -0.685 0.000 1.161 208 S CA -0.817 57.114 58.200 -0.448 0.000 0.817 208 S CB 2.194 65.254 63.200 -0.232 0.000 1.131 208 S HN -0.121 nan 8.310 nan 0.000 0.467 209 E N 0.506 119.899 120.200 -1.344 0.000 2.204 209 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 209 E C 0.844 177.383 176.600 -0.102 0.000 0.990 209 E CA 1.839 57.767 56.400 -0.787 0.000 0.821 209 E CB -0.226 28.945 29.700 -0.881 0.000 0.750 209 E HN 0.603 nan 8.360 nan 0.000 0.477 210 D N 0.303 120.622 120.400 -0.134 0.000 2.183 210 D HA -0.140 4.500 4.640 -0.000 0.000 0.203 210 D C 1.637 177.959 176.300 0.037 0.000 0.969 210 D CA 0.789 54.789 54.000 0.000 0.000 0.842 210 D CB -0.065 40.733 40.800 -0.002 0.000 0.957 210 D HN 0.396 nan 8.370 nan 0.000 0.484 211 E N -0.156 120.075 120.200 0.051 0.000 2.047 211 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 211 E C 1.998 178.464 176.600 -0.225 0.000 0.987 211 E CA 0.295 56.770 56.400 0.126 0.000 0.799 211 E CB -0.093 29.803 29.700 0.326 0.000 0.752 211 E HN 0.146 nan 8.360 nan 0.000 0.449 212 F N 1.762 121.385 119.950 -0.543 0.000 2.027 212 F HA -0.286 4.241 4.527 0.000 0.000 0.297 212 F C 1.978 177.609 175.800 -0.281 0.000 1.129 212 F CA 1.773 59.242 58.000 -0.886 0.000 1.195 212 F CB -0.765 38.138 39.000 -0.162 0.000 0.960 212 F HN -0.008 nan 8.300 nan 0.000 0.485 213 L N 0.121 121.062 121.223 -0.470 0.000 2.043 213 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 213 L C 2.263 178.993 176.870 -0.233 0.000 1.075 213 L CA 1.999 56.594 54.840 -0.408 0.000 0.752 213 L CB -0.842 41.228 42.059 0.018 0.000 0.891 213 L HN 0.293 nan 8.230 nan 0.000 0.432 214 D N -1.402 118.924 120.400 -0.122 0.000 2.149 214 D HA -0.240 4.400 4.640 -0.000 0.000 0.201 214 D C 2.002 178.209 176.300 -0.156 0.000 0.972 214 D CA 0.824 54.821 54.000 -0.006 0.000 0.835 214 D CB -0.013 40.911 40.800 0.206 0.000 0.966 214 D HN 0.303 nan 8.370 nan 0.000 0.476 215 Y N -0.651 119.262 120.300 -0.646 0.000 2.145 215 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 215 Y C 1.646 177.166 175.900 -0.633 0.000 1.145 215 Y CA 1.733 59.209 58.100 -1.041 0.000 1.148 215 Y CB -0.512 37.289 38.460 -1.098 0.000 0.981 215 Y HN 0.075 nan 8.280 nan 0.000 0.507 216 W N 0.351 121.483 121.300 -0.281 0.000 2.467 216 W HA -0.021 4.639 4.660 -0.000 0.000 0.275 216 W C 2.381 178.750 176.519 -0.249 0.000 1.239 216 W CA 0.859 58.006 57.345 -0.330 0.000 1.266 216 W CB -0.110 29.069 29.460 -0.468 0.000 1.112 216 W HN -0.122 nan 8.180 nan 0.000 0.576 217 R N 0.017 120.497 120.500 -0.034 0.000 2.189 217 R HA -0.019 4.321 4.340 -0.000 0.000 0.218 217 R C 0.997 177.305 176.300 0.014 0.000 1.074 217 R CA 0.867 56.968 56.100 0.002 0.000 0.991 217 R CB -0.259 30.044 30.300 0.004 0.000 0.883 217 R HN 0.239 nan 8.270 nan 0.000 0.457 218 N N -0.486 118.191 118.700 -0.039 0.000 2.204 218 N HA -0.033 4.707 4.740 -0.000 0.000 0.219 218 N C -0.866 174.433 175.510 -0.353 0.000 1.151 218 N CA -0.080 52.923 53.050 -0.078 0.000 0.867 218 N CB 0.630 39.164 38.487 0.079 0.000 1.043 218 N HN 0.099 nan 8.380 nan 0.000 0.516 219 Y N 2.934 122.906 120.300 -0.547 0.000 2.402 219 Y HA 0.011 4.561 4.550 -0.000 0.000 0.333 219 Y C 0.495 176.122 175.900 -0.454 0.000 1.076 219 Y CA -0.075 57.545 58.100 -0.800 0.000 1.299 219 Y CB 0.421 38.361 38.460 -0.868 0.000 1.197 219 Y HN -0.067 nan 8.280 nan 0.000 0.517 220 E N 5.752 125.528 120.200 -0.706 0.000 2.354 220 E HA 0.084 4.434 4.350 -0.000 0.000 0.269 220 E C 0.716 177.174 176.600 -0.235 0.000 1.036 220 E CA -0.189 55.978 56.400 -0.387 0.000 0.876 220 E CB 0.927 30.369 29.700 -0.431 0.000 1.009 220 E HN 0.809 nan 8.360 nan 0.000 0.416 221 R N 0.358 120.873 120.500 0.025 0.000 2.189 221 R HA -0.052 4.288 4.340 -0.000 0.000 0.223 221 R C 1.087 177.436 176.300 0.083 0.000 1.092 221 R CA 1.118 57.323 56.100 0.176 0.000 0.989 221 R CB -0.066 30.308 30.300 0.124 0.000 0.876 221 R HN 0.577 nan 8.270 nan 0.000 0.457 222 T N -3.697 110.832 114.554 -0.041 0.000 2.916 222 T HA 0.197 4.547 4.350 -0.000 0.000 0.292 222 T C 1.055 175.687 174.700 -0.113 0.000 1.055 222 T CA -0.466 61.611 62.100 -0.040 0.000 1.009 222 T CB 1.936 70.788 68.868 -0.027 0.000 1.118 222 T HN 0.009 nan 8.240 nan 0.000 0.497 223 S N 0.668 116.323 115.700 -0.074 0.000 2.399 223 S HA -0.242 4.228 4.470 -0.000 0.000 0.231 223 S C 1.881 176.415 174.600 -0.109 0.000 1.022 223 S CA 1.311 59.452 58.200 -0.099 0.000 0.983 223 S CB -0.808 62.367 63.200 -0.041 0.000 0.803 223 S HN 0.846 nan 8.310 nan 0.000 0.480 224 Q N 0.895 120.647 119.800 -0.080 0.000 2.061 224 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 224 Q C 2.195 178.133 176.000 -0.103 0.000 0.984 224 Q CA 1.703 57.462 55.803 -0.073 0.000 0.846 224 Q CB -0.283 28.424 28.738 -0.050 0.000 0.902 224 Q HN 0.674 nan 8.270 nan 0.000 0.421 225 L N -0.150 120.994 121.223 -0.132 0.000 2.156 225 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 225 L C 2.659 179.372 176.870 -0.262 0.000 1.095 225 L CA 0.857 55.596 54.840 -0.168 0.000 0.770 225 L CB -0.220 41.740 42.059 -0.165 0.000 0.914 225 L HN 0.159 nan 8.230 nan 0.000 0.439 226 R N -0.234 120.065 120.500 -0.335 0.000 2.148 226 R HA -0.067 4.273 4.340 -0.000 0.000 0.223 226 R C 1.619 177.732 176.300 -0.311 0.000 1.088 226 R CA 0.857 56.673 56.100 -0.474 0.000 0.985 226 R CB -0.232 29.709 30.300 -0.598 0.000 0.880 226 R HN 0.301 nan 8.270 nan 0.000 0.451 227 N N 0.489 119.075 118.700 -0.191 0.000 2.550 227 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 227 N C 0.244 175.706 175.510 -0.080 0.000 1.110 227 N CA 0.957 53.941 53.050 -0.110 0.000 0.912 227 N CB 0.132 38.576 38.487 -0.071 0.000 0.968 227 N HN 0.071 nan 8.380 nan 0.000 0.448 228 D N -0.953 119.384 120.400 -0.104 0.000 2.462 228 D HA 0.191 4.831 4.640 -0.000 0.000 0.221 228 D C 0.812 177.076 176.300 -0.061 0.000 1.173 228 D CA 0.172 54.138 54.000 -0.057 0.000 0.831 228 D CB 0.646 41.418 40.800 -0.048 0.000 1.001 228 D HN 0.095 nan 8.370 nan 0.000 0.499 229 K N -1.079 119.235 120.400 -0.143 0.000 2.792 229 K HA 0.129 4.449 4.320 -0.000 0.000 0.250 229 K C -1.062 175.449 176.600 -0.149 0.000 1.844 229 K CA -0.139 56.014 56.287 -0.224 0.000 1.005 229 K CB 1.047 33.247 32.500 -0.500 0.000 2.199 229 K HN -0.003 nan 8.250 nan 0.000 0.360 230 Y N -1.482 118.585 120.300 -0.387 0.000 2.592 230 Y HA 0.506 5.056 4.550 0.000 0.000 0.334 230 Y C -0.540 175.196 175.900 -0.274 0.000 1.136 230 Y CA -1.004 56.945 58.100 -0.252 0.000 1.042 230 Y CB 0.913 39.260 38.460 -0.188 0.000 1.325 230 Y HN 0.113 nan 8.280 nan 0.000 0.457 231 N N 0.635 119.375 118.700 0.067 0.000 2.113 231 N HA 0.103 4.843 4.740 -0.000 0.000 0.223 231 N C -1.365 174.297 175.510 0.254 0.000 1.310 231 N CA 0.341 53.407 53.050 0.027 0.000 0.896 231 N CB 0.483 38.960 38.487 -0.018 0.000 1.097 231 N HN 0.947 nan 8.380 nan 0.000 0.507 232 N N -1.108 117.798 118.700 0.343 0.000 2.853 232 N HA 0.179 4.919 4.740 -0.000 0.000 0.258 232 N C 0.415 176.109 175.510 0.307 0.000 1.444 232 N CA -0.688 52.518 53.050 0.260 0.000 0.837 232 N CB 0.516 39.069 38.487 0.110 0.000 1.489 232 N HN -0.294 nan 8.380 nan 0.000 0.529 233 I N 0.315 120.898 120.570 0.023 0.000 2.335 233 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 233 I C 1.320 177.519 176.117 0.136 0.000 1.129 233 I CA 1.657 62.959 61.300 0.003 0.000 1.402 233 I CB -0.738 37.078 38.000 -0.307 0.000 1.069 233 I HN 0.645 nan 8.210 nan 0.000 0.424 234 S N 0.038 115.789 115.700 0.085 0.000 2.368 234 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 234 S C 1.787 176.452 174.600 0.108 0.000 1.029 234 S CA 1.328 59.571 58.200 0.071 0.000 0.988 234 S CB -0.429 62.793 63.200 0.037 0.000 0.838 234 S HN 0.579 nan 8.310 nan 0.000 0.462 235 E N 0.030 120.325 120.200 0.158 0.000 2.216 235 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 235 E C 1.732 178.458 176.600 0.210 0.000 0.988 235 E CA 0.652 57.162 56.400 0.184 0.000 0.834 235 E CB -0.188 29.633 29.700 0.203 0.000 0.772 235 E HN 0.626 nan 8.360 nan 0.000 0.479 236 Y N 2.061 122.358 120.300 -0.006 0.000 2.133 236 Y HA -0.145 4.405 4.550 -0.000 0.000 0.287 236 Y C 2.056 177.978 175.900 0.037 0.000 1.134 236 Y CA 1.515 59.406 58.100 -0.349 0.000 1.133 236 Y CB -0.131 38.127 38.460 -0.338 0.000 0.987 236 Y HN -0.222 nan 8.280 nan 0.000 0.502 237 R N 0.112 120.567 120.500 -0.076 0.000 2.103 237 R HA -0.241 4.099 4.340 -0.000 0.000 0.242 237 R C 2.119 178.393 176.300 -0.043 0.000 1.142 237 R CA 1.776 57.794 56.100 -0.136 0.000 0.960 237 R CB -0.605 29.693 30.300 -0.003 0.000 0.858 237 R HN 0.450 nan 8.270 nan 0.000 0.439 238 N N -0.187 118.537 118.700 0.040 0.000 2.331 238 N HA -0.189 4.551 4.740 -0.000 0.000 0.180 238 N C 1.369 176.977 175.510 0.164 0.000 1.019 238 N CA 0.838 53.940 53.050 0.087 0.000 0.881 238 N CB -0.108 38.423 38.487 0.073 0.000 0.972 238 N HN 0.319 nan 8.380 nan 0.000 0.435 239 W N 0.361 121.626 121.300 -0.059 0.000 2.453 239 W HA 0.134 4.794 4.660 -0.000 0.000 0.289 239 W C 1.514 177.972 176.519 -0.101 0.000 1.215 239 W CA 0.467 57.788 57.345 -0.039 0.000 1.297 239 W CB -0.110 29.349 29.460 -0.002 0.000 1.113 239 W HN -0.035 nan 8.180 nan 0.000 0.551 240 I N 0.329 120.743 120.570 -0.261 0.000 2.142 240 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 240 I C 2.276 178.226 176.117 -0.278 0.000 1.078 240 I CA 1.633 62.671 61.300 -0.435 0.000 1.343 240 I CB -1.826 35.922 38.000 -0.421 0.000 1.046 240 I HN 0.098 nan 8.210 nan 0.000 0.405 241 Y N 2.387 122.553 120.300 -0.224 0.000 2.081 241 Y HA -0.246 4.304 4.550 -0.000 0.000 0.280 241 Y C 2.549 178.359 175.900 -0.149 0.000 1.163 241 Y CA 1.820 59.829 58.100 -0.151 0.000 1.135 241 Y CB -0.319 38.084 38.460 -0.094 0.000 0.970 241 Y HN 0.060 nan 8.280 nan 0.000 0.498 242 R N 0.155 120.674 120.500 0.033 0.000 2.395 242 R HA 0.046 4.386 4.340 -0.000 0.000 0.203 242 R C 1.173 177.347 176.300 -0.211 0.000 1.076 242 R CA 0.737 56.808 56.100 -0.048 0.000 1.059 242 R CB -0.663 29.674 30.300 0.062 0.000 0.860 242 R HN 0.665 nan 8.270 nan 0.000 0.476 243 G N 1.104 109.709 108.800 -0.325 0.000 2.131 243 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.223 243 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.223 243 G C 0.019 174.649 174.900 -0.450 0.000 0.990 243 G CA -0.168 44.728 45.100 -0.339 0.000 0.671 243 G HN 0.392 nan 8.290 nan 0.000 0.521 244 R N -2.002 118.022 120.500 -0.794 0.000 3.332 244 R HA -0.000 4.340 4.340 -0.000 0.000 0.263 244 R C 0.543 176.418 176.300 -0.709 0.000 1.053 244 R CA 2.267 57.526 56.100 -1.401 0.000 0.705 244 R CB -2.162 27.529 30.300 -1.016 0.000 1.166 244 R HN 2.059 nan 8.270 nan 0.000 0.427 245 K N 0.000 120.149 120.400 -0.418 0.000 2.780 245 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 245 K CA 0.000 56.308 56.287 0.035 0.000 0.838 245 K CB 0.000 32.525 32.500 0.041 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543