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 1bgb_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 XXXXXXXKTY 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 0.000 174.612 174.600 0.021 0.000 1.055 2 S CA 0.000 58.304 58.200 0.174 0.000 1.107 2 S CB 0.000 63.259 63.200 0.098 0.000 0.593 3 L N 1.362 122.432 121.223 -0.256 0.000 2.042 3 L HA 0.098 4.444 4.340 0.010 0.000 0.210 3 L C 2.616 179.339 176.870 -0.245 0.000 1.076 3 L CA 2.383 56.803 54.840 -0.700 0.000 0.749 3 L CB -0.645 41.148 42.059 -0.444 0.000 0.893 3 L HN 0.855 nan 8.230 nan 0.000 0.432 4 R N -0.689 119.760 120.500 -0.085 0.000 2.066 4 R HA -0.135 4.211 4.340 0.010 0.000 0.232 4 R C 2.487 178.651 176.300 -0.227 0.000 1.131 4 R CA 1.542 57.494 56.100 -0.247 0.000 0.955 4 R CB -0.322 29.755 30.300 -0.371 0.000 0.851 4 R HN 0.698 nan 8.270 nan 0.000 0.432 5 S N 0.626 116.247 115.700 -0.132 0.000 2.359 5 S HA -0.155 4.321 4.470 0.010 0.000 0.224 5 S C 1.468 176.023 174.600 -0.074 0.000 1.035 5 S CA 1.534 59.675 58.200 -0.099 0.000 1.018 5 S CB -0.434 62.738 63.200 -0.046 0.000 0.876 5 S HN 0.303 nan 8.310 nan 0.000 0.448 6 D N 1.376 121.752 120.400 -0.039 0.000 2.144 6 D HA 0.005 4.651 4.640 0.010 0.000 0.199 6 D C 1.866 178.144 176.300 -0.037 0.000 0.984 6 D CA 0.736 54.735 54.000 -0.001 0.000 0.834 6 D CB -0.538 40.318 40.800 0.092 0.000 0.955 6 D HN 0.319 nan 8.370 nan 0.000 0.465 7 L N 0.729 121.899 121.223 -0.088 0.000 2.017 7 L HA -0.076 4.270 4.340 0.010 0.000 0.208 7 L C 2.145 178.966 176.870 -0.081 0.000 1.073 7 L CA 1.303 56.091 54.840 -0.088 0.000 0.745 7 L CB -0.392 41.606 42.059 -0.103 0.000 0.894 7 L HN 0.017 nan 8.230 nan 0.000 0.432 8 I N -0.587 119.913 120.570 -0.117 0.000 2.226 8 I HA -0.295 3.881 4.170 0.010 0.000 0.245 8 I C 2.036 178.139 176.117 -0.024 0.000 1.100 8 I CA 1.144 62.388 61.300 -0.093 0.000 1.374 8 I CB -0.561 37.353 38.000 -0.143 0.000 1.057 8 I HN 0.350 nan 8.210 nan 0.000 0.413 9 N N 1.269 119.950 118.700 -0.032 0.000 2.058 9 N HA -0.140 4.606 4.740 0.010 0.000 0.191 9 N C 1.940 177.485 175.510 0.059 0.000 1.037 9 N CA 1.794 54.849 53.050 0.008 0.000 0.848 9 N CB -0.443 38.041 38.487 -0.005 0.000 1.021 9 N HN 0.338 nan 8.380 nan 0.000 0.422 10 A N 0.924 123.761 122.820 0.028 0.000 1.865 10 A HA -0.126 4.200 4.320 0.010 0.000 0.217 10 A C 2.313 179.924 177.584 0.045 0.000 1.191 10 A CA 1.279 53.332 52.037 0.026 0.000 0.623 10 A CB -1.056 17.941 19.000 -0.005 0.000 0.826 10 A HN 0.255 nan 8.150 nan 0.000 0.444 11 L N -2.319 118.928 121.223 0.041 0.000 1.990 11 L HA -0.267 4.079 4.340 0.010 0.000 0.213 11 L C 2.626 179.575 176.870 0.132 0.000 1.072 11 L CA 2.237 57.121 54.840 0.072 0.000 0.755 11 L CB -0.726 41.345 42.059 0.021 0.000 0.889 11 L HN 0.602 nan 8.230 nan 0.000 0.432 12 Y N 0.262 120.563 120.300 0.003 0.000 2.224 12 Y HA -0.290 4.266 4.550 0.010 0.000 0.289 12 Y C 2.428 178.352 175.900 0.041 0.000 1.146 12 Y CA 1.802 59.913 58.100 0.018 0.000 1.182 12 Y CB -0.105 38.361 38.460 0.009 0.000 0.983 12 Y HN 0.229 nan 8.280 nan 0.000 0.524 13 D N -0.119 120.401 120.400 0.201 0.000 2.085 13 D HA -0.166 4.479 4.640 0.010 0.000 0.199 13 D C 2.328 178.665 176.300 0.061 0.000 0.981 13 D CA 1.700 55.772 54.000 0.120 0.000 0.834 13 D CB -0.097 40.771 40.800 0.115 0.000 0.992 13 D HN 0.547 nan 8.370 nan 0.000 0.457 14 E N 1.543 121.784 120.200 0.068 0.000 2.118 14 E HA -0.223 4.132 4.350 0.010 0.000 0.195 14 E C 1.705 178.430 176.600 0.208 0.000 0.992 14 E CA 1.546 57.988 56.400 0.070 0.000 0.804 14 E CB -1.119 28.557 29.700 -0.041 0.000 0.741 14 E HN 0.405 nan 8.360 nan 0.000 0.458 15 N N -0.375 118.472 118.700 0.244 0.000 2.109 15 N HA -0.192 4.554 4.740 0.010 0.000 0.188 15 N C 2.455 177.998 175.510 0.054 0.000 1.034 15 N CA 2.000 55.209 53.050 0.265 0.000 0.846 15 N CB -0.216 38.366 38.487 0.158 0.000 1.010 15 N HN 0.510 nan 8.380 nan 0.000 0.425 16 Q N 0.225 119.964 119.800 -0.102 0.000 2.515 16 Q HA -0.104 4.242 4.340 0.010 0.000 0.215 16 Q C 1.946 177.925 176.000 -0.035 0.000 0.983 16 Q CA 2.041 57.750 55.803 -0.157 0.000 0.905 16 Q CB -0.962 27.583 28.738 -0.322 0.000 0.961 16 Q HN 0.736 nan 8.270 nan 0.000 0.503 17 K N -1.862 118.556 120.400 0.030 0.000 2.218 17 K HA 0.517 4.843 4.320 0.010 0.000 0.214 17 K C 1.479 178.133 176.600 0.089 0.000 1.033 17 K CA 0.944 57.263 56.287 0.054 0.000 0.949 17 K CB -0.809 31.725 32.500 0.056 0.000 0.993 17 K HN 1.092 nan 8.250 nan 0.000 0.464 18 Y N 0.013 120.405 120.300 0.154 0.000 2.340 18 Y HA 0.489 5.045 4.550 0.010 0.000 0.327 18 Y C 0.303 176.326 175.900 0.205 0.000 1.321 18 Y CA -0.456 57.757 58.100 0.188 0.000 1.433 18 Y CB 0.318 38.919 38.460 0.235 0.000 1.373 18 Y HN 0.795 nan 8.280 nan 0.000 0.538 19 D N -0.166 120.346 120.400 0.188 0.000 2.763 19 D HA 0.527 5.173 4.640 0.010 0.000 0.235 19 D C -1.270 175.133 176.300 0.172 0.000 1.334 19 D CA -0.468 53.655 54.000 0.205 0.000 0.950 19 D CB 1.247 42.152 40.800 0.175 0.000 1.433 19 D HN 0.868 nan 8.370 nan 0.000 0.580 20 V N 1.153 121.174 119.914 0.179 0.000 2.572 20 V HA 0.286 4.412 4.120 0.010 0.000 0.291 20 V C 1.639 177.772 176.094 0.063 0.000 1.039 20 V CA 0.156 62.523 62.300 0.110 0.000 1.055 20 V CB 0.824 32.677 31.823 0.049 0.000 0.969 20 V HN 1.123 nan 8.190 nan 0.000 0.482 21 C N 1.820 121.118 119.300 -0.004 0.000 3.336 21 C HA 0.772 5.238 4.460 0.010 0.000 0.291 21 C C 0.800 175.745 174.990 -0.075 0.000 1.363 21 C CA -0.072 58.897 59.018 -0.082 0.000 1.737 21 C CB -0.911 26.752 27.740 -0.128 0.000 2.274 21 C HN 1.118 nan 8.230 nan 0.000 0.663 22 G N 1.132 109.917 108.800 -0.025 0.000 2.316 22 G HA2 0.451 4.417 3.960 0.010 0.000 0.296 22 G HA3 0.451 4.417 3.960 0.010 0.000 0.296 22 G C -1.372 173.552 174.900 0.042 0.000 1.399 22 G CA -0.300 44.806 45.100 0.009 0.000 0.833 22 G HN 0.827 nan 8.290 nan 0.000 0.565 23 I N -1.460 119.161 120.570 0.085 0.000 2.566 23 I HA 0.896 5.072 4.170 0.010 0.000 0.303 23 I C -0.398 175.812 176.117 0.155 0.000 0.983 23 I CA -1.182 60.167 61.300 0.083 0.000 1.235 23 I CB 2.006 40.026 38.000 0.033 0.000 1.386 23 I HN 0.628 nan 8.210 nan 0.000 0.494 24 I N 3.743 124.382 120.570 0.115 0.000 2.582 24 I HA 0.455 4.631 4.170 0.010 0.000 0.292 24 I C 0.113 176.295 176.117 0.109 0.000 1.066 24 I CA -0.281 61.099 61.300 0.134 0.000 1.053 24 I CB 2.126 40.177 38.000 0.084 0.000 1.241 24 I HN 0.971 nan 8.210 nan 0.000 0.421 25 S N 5.320 121.105 115.700 0.142 0.000 2.707 25 S HA 0.561 5.037 4.470 0.010 0.000 0.276 25 S C 1.124 175.764 174.600 0.067 0.000 1.179 25 S CA -0.027 58.232 58.200 0.098 0.000 0.992 25 S CB 1.658 64.941 63.200 0.139 0.000 1.030 25 S HN 0.830 nan 8.310 nan 0.000 0.554 26 A N 0.498 123.346 122.820 0.047 0.000 1.972 26 A HA 0.098 4.424 4.320 0.010 0.000 0.219 26 A C 2.264 179.871 177.584 0.037 0.000 1.169 26 A CA 1.815 53.873 52.037 0.035 0.000 0.635 26 A CB -1.898 17.117 19.000 0.025 0.000 0.810 26 A HN 1.215 nan 8.150 nan 0.000 0.446 27 E N -1.538 118.689 120.200 0.045 0.000 2.418 27 E HA 0.263 4.619 4.350 0.010 0.000 0.197 27 E C 1.746 178.370 176.600 0.040 0.000 1.026 27 E CA 1.313 57.737 56.400 0.040 0.000 0.862 27 E CB -1.227 28.500 29.700 0.045 0.000 0.799 27 E HN 1.988 nan 8.360 nan 0.000 0.518 28 G N -2.090 106.740 108.800 0.050 0.000 2.157 28 G HA2 0.085 4.051 3.960 0.010 0.000 0.239 28 G HA3 0.085 4.051 3.960 0.010 0.000 0.239 28 G C 0.668 175.596 174.900 0.047 0.000 0.982 28 G CA 0.976 46.102 45.100 0.045 0.000 0.650 28 G HN 1.365 nan 8.290 nan 0.000 0.527 29 K N -0.181 120.258 120.400 0.064 0.000 2.237 29 K HA 0.786 5.112 4.320 0.010 0.000 0.270 29 K C -0.143 176.492 176.600 0.058 0.000 1.015 29 K CA 0.265 56.564 56.287 0.020 0.000 0.949 29 K CB 0.832 33.338 32.500 0.011 0.000 0.976 29 K HN 0.697 nan 8.250 nan 0.000 0.472 30 I N 1.812 122.366 120.570 -0.026 0.000 2.418 30 I HA 0.322 4.498 4.170 0.010 0.000 0.287 30 I C -1.195 174.924 176.117 0.003 0.000 1.008 30 I CA -0.697 60.648 61.300 0.074 0.000 1.104 30 I CB 1.648 39.701 38.000 0.088 0.000 1.264 30 I HN 0.605 nan 8.210 nan 0.000 0.438 31 Y N 7.394 127.745 120.300 0.085 0.000 2.328 31 Y HA 0.505 5.063 4.550 0.013 0.000 0.337 31 Y C -2.086 173.848 175.900 0.058 0.000 1.008 31 Y CA -2.582 55.568 58.100 0.083 0.000 1.129 31 Y CB 0.634 39.116 38.460 0.037 0.000 1.185 31 Y HN 0.373 nan 8.280 nan 0.000 0.476 32 P HA 0.168 nan 4.420 nan 0.000 0.273 32 P C -0.634 176.696 177.300 0.050 0.000 1.250 32 P CA -0.185 62.957 63.100 0.071 0.000 0.793 32 P CB 1.277 33.024 31.700 0.078 0.000 1.011 33 L N -0.278 120.937 121.223 -0.014 0.000 2.352 33 L HA 0.683 5.029 4.340 0.010 0.000 0.269 33 L C 1.202 178.050 176.870 -0.036 0.000 1.034 33 L CA -0.739 54.080 54.840 -0.035 0.000 0.806 33 L CB 0.969 42.984 42.059 -0.073 0.000 1.244 33 L HN 0.394 nan 8.230 nan 0.000 0.447 34 G N -1.041 107.735 108.800 -0.039 0.000 2.491 34 G HA2 0.506 4.472 3.960 0.010 0.000 0.327 34 G HA3 0.506 4.472 3.960 0.010 0.000 0.327 34 G C 0.026 174.903 174.900 -0.038 0.000 1.189 34 G CA -0.015 45.070 45.100 -0.026 0.000 0.956 34 G HN 0.767 nan 8.290 nan 0.000 0.491 35 S N -0.994 114.706 115.700 0.000 0.000 2.582 35 S HA 0.558 5.034 4.470 0.010 0.000 0.249 35 S C 0.647 175.294 174.600 0.078 0.000 1.072 35 S CA 0.368 58.589 58.200 0.035 0.000 1.115 35 S CB -0.888 62.378 63.200 0.110 0.000 0.790 35 S HN 1.052 nan 8.310 nan 0.000 0.459 36 D N -0.412 120.002 120.400 0.023 0.000 2.193 36 D HA 0.505 5.151 4.640 0.010 0.000 0.249 36 D C 0.973 177.296 176.300 0.039 0.000 1.034 36 D CA 0.022 54.054 54.000 0.054 0.000 0.902 36 D CB 0.356 41.169 40.800 0.022 0.000 1.182 36 D HN 0.144 nan 8.370 nan 0.000 0.436 37 T N 0.183 114.809 114.554 0.119 0.000 2.881 37 T HA 0.021 4.377 4.350 0.010 0.000 0.270 37 T C 2.781 177.499 174.700 0.030 0.000 1.068 37 T CA 1.901 64.079 62.100 0.129 0.000 1.131 37 T CB -0.208 68.787 68.868 0.212 0.000 0.871 37 T HN 0.691 nan 8.240 nan 0.000 0.479 38 K N 1.175 121.584 120.400 0.015 0.000 2.057 38 K HA -0.043 4.283 4.320 0.010 0.000 0.207 38 K C 2.467 179.032 176.600 -0.058 0.000 1.049 38 K CA 1.571 57.853 56.287 -0.009 0.000 0.931 38 K CB -1.375 31.122 32.500 -0.005 0.000 0.714 38 K HN 0.334 nan 8.250 nan 0.000 0.440 39 V N 0.867 120.728 119.914 -0.087 0.000 2.244 39 V HA -0.185 3.941 4.120 0.010 0.000 0.244 39 V C 2.587 178.526 176.094 -0.258 0.000 1.042 39 V CA 1.753 63.967 62.300 -0.143 0.000 1.006 39 V CB -0.447 31.297 31.823 -0.131 0.000 0.641 39 V HN 0.470 nan 8.190 nan 0.000 0.446 40 L N 0.024 121.030 121.223 -0.360 0.000 2.127 40 L HA -0.175 4.171 4.340 0.010 0.000 0.211 40 L C 2.605 179.148 176.870 -0.545 0.000 1.089 40 L CA 1.776 56.203 54.840 -0.689 0.000 0.757 40 L CB -0.695 40.798 42.059 -0.944 0.000 0.899 40 L HN 0.235 nan 8.230 nan 0.000 0.434 41 S N -1.205 114.389 115.700 -0.176 0.000 2.348 41 S HA -0.204 4.272 4.470 0.010 0.000 0.221 41 S C 2.041 176.596 174.600 -0.074 0.000 1.033 41 S CA 1.872 60.061 58.200 -0.018 0.000 1.010 41 S CB -0.350 62.874 63.200 0.040 0.000 0.891 41 S HN 0.461 nan 8.310 nan 0.000 0.442 42 T N 2.829 117.320 114.554 -0.105 0.000 2.665 42 T HA -0.086 4.270 4.350 0.010 0.000 0.268 42 T C 1.743 176.368 174.700 -0.124 0.000 1.035 42 T CA 1.199 63.248 62.100 -0.085 0.000 1.151 42 T CB -0.370 68.449 68.868 -0.082 0.000 0.862 42 T HN 0.162 nan 8.240 nan 0.000 0.438 43 I N 0.753 121.164 120.570 -0.265 0.000 2.127 43 I HA -0.092 4.083 4.170 0.010 0.000 0.241 43 I C 2.093 178.032 176.117 -0.296 0.000 1.075 43 I CA 1.344 62.440 61.300 -0.340 0.000 1.334 43 I CB -1.462 36.184 38.000 -0.590 0.000 1.040 43 I HN 0.196 nan 8.210 nan 0.000 0.405 44 F N 0.973 120.728 119.950 -0.324 0.000 2.234 44 F HA -0.121 4.411 4.527 0.008 0.000 0.299 44 F C 2.606 178.269 175.800 -0.229 0.000 1.087 44 F CA 1.033 58.704 58.000 -0.548 0.000 1.340 44 F CB -0.915 37.489 39.000 -0.993 0.000 1.031 44 F HN 0.249 nan 8.300 nan 0.000 0.500 45 E N 0.593 120.840 120.200 0.078 0.000 2.047 45 E HA -0.165 4.191 4.350 0.010 0.000 0.191 45 E C 2.245 178.972 176.600 0.211 0.000 0.987 45 E CA 0.954 57.458 56.400 0.173 0.000 0.799 45 E CB -0.185 29.590 29.700 0.126 0.000 0.752 45 E HN 0.357 nan 8.360 nan 0.000 0.449 46 L N 0.237 121.544 121.223 0.141 0.000 2.083 46 L HA -0.137 4.209 4.340 0.010 0.000 0.209 46 L C 2.492 179.462 176.870 0.167 0.000 1.083 46 L CA 0.913 55.834 54.840 0.136 0.000 0.752 46 L CB -0.451 41.653 42.059 0.076 0.000 0.899 46 L HN 0.242 nan 8.230 nan 0.000 0.433 47 F N 0.285 120.243 119.950 0.014 0.000 2.234 47 F HA -0.176 4.356 4.527 0.008 0.000 0.299 47 F C 2.357 178.188 175.800 0.051 0.000 1.087 47 F CA 1.470 59.485 58.000 0.026 0.000 1.340 47 F CB 0.014 39.028 39.000 0.023 0.000 1.031 47 F HN -0.079 nan 8.300 nan 0.000 0.500 48 S N 0.541 116.358 115.700 0.195 0.000 2.458 48 S HA 0.007 4.483 4.470 0.010 0.000 0.223 48 S C 1.814 176.360 174.600 -0.090 0.000 1.019 48 S CA 0.241 58.488 58.200 0.080 0.000 0.937 48 S CB -0.159 63.197 63.200 0.260 0.000 0.788 48 S HN 0.392 nan 8.310 nan 0.000 0.511 49 R N 1.515 121.991 120.500 -0.041 0.000 2.103 49 R HA -0.112 4.234 4.340 0.010 0.000 0.242 49 R C -0.789 175.407 176.300 -0.173 0.000 1.142 49 R CA 1.527 57.531 56.100 -0.160 0.000 0.960 49 R CB -1.988 28.380 30.300 0.113 0.000 0.858 49 R HN 0.363 nan 8.270 nan 0.000 0.439 50 P HA -0.093 nan 4.420 nan 0.000 0.215 50 P C 1.409 178.632 177.300 -0.129 0.000 1.157 50 P CA 1.139 64.175 63.100 -0.106 0.000 0.863 50 P CB -0.065 31.574 31.700 -0.100 0.000 0.787 51 I N -1.124 119.350 120.570 -0.161 0.000 2.127 51 I HA -0.255 3.921 4.170 0.010 0.000 0.241 51 I C 2.328 178.364 176.117 -0.135 0.000 1.075 51 I CA 1.560 62.776 61.300 -0.140 0.000 1.334 51 I CB -0.760 37.150 38.000 -0.150 0.000 1.040 51 I HN -0.122 nan 8.210 nan 0.000 0.405 52 I N 0.954 121.404 120.570 -0.200 0.000 2.118 52 I HA -0.374 3.802 4.170 0.010 0.000 0.241 52 I C 2.465 178.474 176.117 -0.180 0.000 1.070 52 I CA 2.025 63.179 61.300 -0.243 0.000 1.327 52 I CB -0.626 37.066 38.000 -0.512 0.000 1.034 52 I HN 0.368 nan 8.210 nan 0.000 0.405 53 N N 1.294 119.889 118.700 -0.175 0.000 2.036 53 N HA -0.271 4.475 4.740 0.010 0.000 0.195 53 N C 2.002 177.484 175.510 -0.046 0.000 1.037 53 N CA 2.985 55.981 53.050 -0.090 0.000 0.855 53 N CB -0.328 38.121 38.487 -0.063 0.000 1.033 53 N HN 0.268 nan 8.380 nan 0.000 0.423 54 K N 0.796 121.168 120.400 -0.046 0.000 2.032 54 K HA -0.081 4.245 4.320 0.010 0.000 0.209 54 K C 2.096 178.706 176.600 0.016 0.000 1.048 54 K CA 1.736 58.014 56.287 -0.016 0.000 0.927 54 K CB -1.201 31.283 32.500 -0.026 0.000 0.712 54 K HN 0.280 nan 8.250 nan 0.000 0.441 55 I N 1.131 121.704 120.570 0.004 0.000 2.226 55 I HA -0.121 4.055 4.170 0.010 0.000 0.245 55 I C 2.923 179.090 176.117 0.084 0.000 1.100 55 I CA 1.426 62.755 61.300 0.049 0.000 1.374 55 I CB -1.441 36.548 38.000 -0.019 0.000 1.057 55 I HN 0.419 nan 8.210 nan 0.000 0.413 56 A N 0.802 123.627 122.820 0.009 0.000 1.940 56 A HA -0.228 4.098 4.320 0.010 0.000 0.219 56 A C 2.458 180.128 177.584 0.143 0.000 1.176 56 A CA 2.332 54.388 52.037 0.031 0.000 0.631 56 A CB -0.968 18.023 19.000 -0.016 0.000 0.814 56 A HN 0.503 nan 8.150 nan 0.000 0.446 57 E N 0.216 120.470 120.200 0.091 0.000 2.106 57 E HA -0.189 4.167 4.350 0.010 0.000 0.192 57 E C 2.014 178.672 176.600 0.096 0.000 0.984 57 E CA 1.666 58.112 56.400 0.078 0.000 0.806 57 E CB -0.667 29.054 29.700 0.035 0.000 0.750 57 E HN 0.775 nan 8.360 nan 0.000 0.458 58 K N -0.570 119.904 120.400 0.123 0.000 2.147 58 K HA -0.159 4.167 4.320 0.010 0.000 0.205 58 K C 1.223 177.833 176.600 0.015 0.000 1.049 58 K CA 1.473 57.802 56.287 0.070 0.000 0.936 58 K CB -0.194 32.359 32.500 0.089 0.000 0.722 58 K HN 0.612 nan 8.250 nan 0.000 0.446 59 H N -1.065 118.073 119.070 0.113 0.000 2.507 59 H HA 0.124 4.686 4.556 0.011 0.000 0.294 59 H C 0.592 176.023 175.328 0.171 0.000 1.064 59 H CA 0.275 56.434 56.048 0.185 0.000 1.138 59 H CB 0.732 30.681 29.762 0.311 0.000 1.515 59 H HN 0.513 nan 8.280 nan 0.000 0.547 60 G N 1.049 109.940 108.800 0.152 0.000 2.212 60 G HA2 -0.335 3.631 3.960 0.010 0.000 0.267 60 G HA3 -0.335 3.631 3.960 0.010 0.000 0.267 60 G C -0.267 174.621 174.900 -0.019 0.000 1.002 60 G CA 0.393 45.506 45.100 0.021 0.000 0.729 60 G HN 0.386 nan 8.290 nan 0.000 0.517 61 Y N -0.719 119.570 120.300 -0.019 0.000 2.374 61 Y HA 0.676 5.233 4.550 0.011 0.000 0.322 61 Y C 1.305 177.131 175.900 -0.122 0.000 1.275 61 Y CA -0.887 57.164 58.100 -0.082 0.000 1.307 61 Y CB 0.792 39.223 38.460 -0.048 0.000 1.282 61 Y HN 0.130 nan 8.280 nan 0.000 0.509 62 I N 1.172 121.710 120.570 -0.054 0.000 2.577 62 I HA 0.473 4.649 4.170 0.010 0.000 0.305 62 I C -1.001 175.102 176.117 -0.023 0.000 0.986 62 I CA -1.050 60.169 61.300 -0.135 0.000 1.189 62 I CB 1.545 39.305 38.000 -0.399 0.000 1.355 62 I HN 0.121 nan 8.210 nan 0.000 0.476 63 V N 3.989 123.926 119.914 0.039 0.000 2.531 63 V HA 0.386 4.512 4.120 0.010 0.000 0.301 63 V C -0.499 175.705 176.094 0.183 0.000 1.034 63 V CA -0.541 61.834 62.300 0.124 0.000 0.865 63 V CB 1.713 33.585 31.823 0.082 0.000 0.995 63 V HN 0.715 nan 8.190 nan 0.000 0.424 64 E N 3.308 123.667 120.200 0.265 0.000 2.248 64 E HA 0.569 4.925 4.350 0.010 0.000 0.267 64 E C -1.065 175.670 176.600 0.224 0.000 0.877 64 E CA -0.703 55.852 56.400 0.257 0.000 0.759 64 E CB 2.922 32.830 29.700 0.346 0.000 1.182 64 E HN 0.694 nan 8.360 nan 0.000 0.418 65 E N 1.889 122.179 120.200 0.150 0.000 2.243 65 E HA 0.401 4.757 4.350 0.010 0.000 0.260 65 E C -2.363 174.250 176.600 0.021 0.000 0.985 65 E CA -2.089 54.338 56.400 0.045 0.000 0.858 65 E CB 0.906 30.624 29.700 0.031 0.000 1.210 65 E HN 0.214 nan 8.360 nan 0.000 0.411 66 P HA 0.074 nan 4.420 nan 0.000 0.271 66 P C -0.041 177.260 177.300 0.002 0.000 1.218 66 P CA 0.105 63.208 63.100 0.004 0.000 0.780 66 P CB 0.601 32.304 31.700 0.005 0.000 0.901 67 K N -0.262 120.146 120.400 0.013 0.000 2.284 67 K HA 0.326 4.652 4.320 0.010 0.000 0.198 67 K C 1.191 177.772 176.600 -0.031 0.000 1.048 67 K CA 1.503 57.790 56.287 -0.000 0.000 0.987 67 K CB -0.790 31.715 32.500 0.008 0.000 0.800 67 K HN 0.709 nan 8.250 nan 0.000 0.486 68 Q N 0.149 119.908 119.800 -0.069 0.000 2.377 68 Q HA 0.599 4.945 4.340 0.010 0.000 0.271 68 Q C -0.272 175.576 176.000 -0.253 0.000 1.077 68 Q CA -0.771 54.923 55.803 -0.182 0.000 0.820 68 Q CB 0.892 29.461 28.738 -0.281 0.000 1.347 68 Q HN 0.630 nan 8.270 nan 0.000 0.444 69 Q N 0.047 119.719 119.800 -0.214 0.000 2.407 69 Q HA 0.419 4.765 4.340 0.010 0.000 0.214 69 Q C 1.096 176.971 176.000 -0.209 0.000 1.043 69 Q CA 1.440 57.151 55.803 -0.154 0.000 0.983 69 Q CB 0.272 28.956 28.738 -0.090 0.000 1.211 69 Q HN 1.803 nan 8.270 nan 0.000 0.564 70 N N -0.113 118.549 118.700 -0.063 0.000 2.863 70 N HA -0.168 4.578 4.740 0.010 0.000 0.245 70 N C -1.059 174.576 175.510 0.208 0.000 1.001 70 N CA 1.492 54.560 53.050 0.031 0.000 0.901 70 N CB -2.100 36.388 38.487 0.002 0.000 1.124 70 N HN 0.574 nan 8.380 nan 0.000 0.582 71 H N -1.020 118.084 119.070 0.056 0.000 2.476 71 H HA 0.582 5.145 4.556 0.011 0.000 0.328 71 H C -0.174 175.202 175.328 0.081 0.000 1.073 71 H CA -1.036 55.060 56.048 0.079 0.000 1.229 71 H CB 0.325 30.104 29.762 0.028 0.000 1.432 71 H HN 0.577 nan 8.280 nan 0.000 0.477 72 Y N 6.059 126.415 120.300 0.093 0.000 2.301 72 Y HA 0.357 4.909 4.550 0.002 0.000 0.328 72 Y C -2.623 173.188 175.900 -0.148 0.000 1.242 72 Y CA -1.838 56.231 58.100 -0.051 0.000 1.323 72 Y CB 1.103 39.507 38.460 -0.093 0.000 1.266 72 Y HN 0.450 nan 8.280 nan 0.000 0.527 73 P HA 0.199 nan 4.420 nan 0.000 0.288 73 P C -0.650 176.348 177.300 -0.504 0.000 1.297 73 P CA -0.264 62.166 63.100 -1.116 0.000 0.864 73 P CB 1.784 32.692 31.700 -1.319 0.000 1.237 74 D N -0.546 119.575 120.400 -0.464 0.000 2.123 74 D HA -0.041 4.605 4.640 0.010 0.000 0.196 74 D C 0.116 175.771 176.300 -1.074 0.000 0.992 74 D CA 1.946 55.530 54.000 -0.693 0.000 0.833 74 D CB -0.274 40.123 40.800 -0.671 0.000 0.954 74 D HN 0.346 nan 8.370 nan 0.000 0.455 75 F N -0.901 119.009 119.950 -0.067 0.000 2.574 75 F HA 0.338 4.874 4.527 0.015 0.000 0.313 75 F C -0.061 175.737 175.800 -0.003 0.000 1.130 75 F CA -0.874 57.121 58.000 -0.009 0.000 0.936 75 F CB 2.087 41.094 39.000 0.012 0.000 1.219 75 F HN -0.522 nan 8.300 nan 0.000 0.445 76 T N 4.527 119.230 114.554 0.249 0.000 2.770 76 T HA 0.687 5.042 4.350 0.010 0.000 0.283 76 T C -0.751 174.122 174.700 0.288 0.000 0.988 76 T CA -0.412 61.855 62.100 0.277 0.000 0.957 76 T CB 0.718 69.809 68.868 0.371 0.000 0.930 76 T HN 0.190 nan 8.240 nan 0.000 0.443 77 L N 4.687 126.031 121.223 0.201 0.000 2.334 77 L HA 0.796 5.142 4.340 0.010 0.000 0.273 77 L C -0.576 176.502 176.870 0.345 0.000 1.013 77 L CA -0.697 54.259 54.840 0.193 0.000 0.816 77 L CB 1.061 43.089 42.059 -0.053 0.000 1.278 77 L HN 0.759 nan 8.230 nan 0.000 0.431 78 Y N -0.843 119.565 120.300 0.181 0.000 2.774 78 Y HA 0.596 5.152 4.550 0.009 0.000 0.346 78 Y C -1.711 174.215 175.900 0.042 0.000 1.222 78 Y CA -1.763 56.415 58.100 0.130 0.000 1.088 78 Y CB 1.002 39.395 38.460 -0.112 0.000 1.354 78 Y HN 0.402 nan 8.280 nan 0.000 0.455 79 K N 2.687 122.998 120.400 -0.148 0.000 2.221 79 K HA 0.368 4.694 4.320 0.010 0.000 0.258 79 K C -2.254 174.240 176.600 -0.177 0.000 0.944 79 K CA -1.958 54.139 56.287 -0.318 0.000 0.823 79 K CB 2.191 34.458 32.500 -0.390 0.000 1.113 79 K HN 0.437 nan 8.250 nan 0.000 0.431 80 P HA -0.238 nan 4.420 nan 0.000 0.215 80 P C 1.076 178.363 177.300 -0.021 0.000 1.153 80 P CA 1.497 64.558 63.100 -0.065 0.000 0.853 80 P CB 0.099 31.747 31.700 -0.086 0.000 0.788 81 S N -1.059 114.601 115.700 -0.065 0.000 2.571 81 S HA -0.046 4.429 4.470 0.010 0.000 0.245 81 S C 0.965 175.537 174.600 -0.047 0.000 0.976 81 S CA 1.306 59.473 58.200 -0.054 0.000 0.954 81 S CB -1.283 61.874 63.200 -0.071 0.000 0.756 81 S HN 0.394 nan 8.310 nan 0.000 0.535 82 E N 1.062 121.240 120.200 -0.037 0.000 3.191 82 E HA 0.368 4.724 4.350 0.010 0.000 0.303 82 E C -2.239 174.352 176.600 -0.015 0.000 1.197 82 E CA -1.079 55.298 56.400 -0.037 0.000 0.901 82 E CB 0.036 29.701 29.700 -0.059 0.000 1.446 82 E HN 0.445 nan 8.360 nan 0.000 0.385 83 P HA -0.041 nan 4.420 nan 0.000 0.239 83 P C 0.809 177.949 177.300 -0.266 0.000 1.184 83 P CA 1.463 64.485 63.100 -0.129 0.000 0.760 83 P CB -0.227 31.412 31.700 -0.101 0.000 0.884 84 N N -0.514 118.075 118.700 -0.186 0.000 2.273 84 N HA 0.121 4.867 4.740 0.010 0.000 0.192 84 N C 1.366 176.758 175.510 -0.198 0.000 1.132 84 N CA 0.302 53.233 53.050 -0.198 0.000 0.887 84 N CB -0.231 38.184 38.487 -0.120 0.000 1.048 84 N HN 0.249 nan 8.380 nan 0.000 0.490 85 K N 1.702 122.010 120.400 -0.153 0.000 2.403 85 K HA 0.410 4.736 4.320 0.010 0.000 0.235 85 K C -0.172 176.350 176.600 -0.130 0.000 1.142 85 K CA -0.578 55.637 56.287 -0.119 0.000 1.114 85 K CB -0.970 31.497 32.500 -0.056 0.000 1.777 85 K HN 0.623 nan 8.250 nan 0.000 0.424 86 K N 0.283 120.524 120.400 -0.266 0.000 2.087 86 K HA 0.643 4.969 4.320 0.010 0.000 0.255 86 K C -0.396 176.110 176.600 -0.157 0.000 0.988 86 K CA -0.645 55.471 56.287 -0.286 0.000 0.915 86 K CB 1.485 33.532 32.500 -0.756 0.000 1.043 86 K HN 0.463 nan 8.250 nan 0.000 0.457 87 I N 1.418 121.931 120.570 -0.095 0.000 2.465 87 I HA 0.303 4.479 4.170 0.010 0.000 0.291 87 I C -0.546 175.510 176.117 -0.102 0.000 1.014 87 I CA -0.874 60.266 61.300 -0.267 0.000 1.093 87 I CB 1.999 39.635 38.000 -0.606 0.000 1.267 87 I HN 0.581 nan 8.210 nan 0.000 0.431 88 A N 7.969 130.644 122.820 -0.242 0.000 2.260 88 A HA 0.794 5.120 4.320 0.010 0.000 0.314 88 A C -0.553 176.957 177.584 -0.123 0.000 1.257 88 A CA -0.358 51.521 52.037 -0.264 0.000 0.871 88 A CB 0.294 19.008 19.000 -0.477 0.000 1.166 88 A HN 0.680 nan 8.150 nan 0.000 0.522 89 I N 2.235 122.793 120.570 -0.021 0.000 2.418 89 I HA 0.329 4.505 4.170 0.010 0.000 0.287 89 I C -1.103 175.094 176.117 0.134 0.000 1.008 89 I CA -0.473 60.924 61.300 0.161 0.000 1.104 89 I CB 2.091 40.260 38.000 0.281 0.000 1.264 89 I HN 0.538 nan 8.210 nan 0.000 0.438 90 D N 6.408 126.899 120.400 0.152 0.000 2.649 90 D HA 0.535 5.181 4.640 0.010 0.000 0.249 90 D C -0.686 175.711 176.300 0.162 0.000 1.112 90 D CA -0.247 53.827 54.000 0.124 0.000 0.850 90 D CB 2.124 43.044 40.800 0.200 0.000 1.399 90 D HN 0.271 nan 8.370 nan 0.000 0.503 91 I N 3.303 123.979 120.570 0.177 0.000 2.315 91 I HA 0.287 4.463 4.170 0.010 0.000 0.291 91 I C 0.198 176.420 176.117 0.174 0.000 1.006 91 I CA -0.491 60.931 61.300 0.203 0.000 1.265 91 I CB 0.823 39.003 38.000 0.300 0.000 1.387 91 I HN 0.014 nan 8.210 nan 0.000 0.475 92 K N 4.969 125.452 120.400 0.139 0.000 2.324 92 K HA 0.660 4.986 4.320 0.010 0.000 0.253 92 K C -0.843 175.940 176.600 0.305 0.000 0.932 92 K CA -0.722 55.683 56.287 0.196 0.000 0.799 92 K CB 2.578 35.174 32.500 0.161 0.000 1.154 92 K HN 0.464 nan 8.250 nan 0.000 0.425 93 T N 0.384 115.152 114.554 0.356 0.000 2.907 93 T HA 0.497 4.853 4.350 0.010 0.000 0.292 93 T C -0.641 174.241 174.700 0.302 0.000 1.043 93 T CA -0.608 61.727 62.100 0.392 0.000 1.003 93 T CB 2.088 71.204 68.868 0.413 0.000 1.084 93 T HN 0.547 nan 8.240 nan 0.000 0.483 94 T N -0.029 114.644 114.554 0.198 0.000 2.792 94 T HA 0.715 5.071 4.350 0.010 0.000 0.303 94 T C -1.647 172.925 174.700 -0.213 0.000 1.310 94 T CA -0.345 61.717 62.100 -0.064 0.000 1.007 94 T CB 0.466 69.073 68.868 -0.435 0.000 1.335 94 T HN 0.725 nan 8.240 nan 0.000 0.504 95 Y N -0.949 119.098 120.300 -0.421 0.000 2.662 95 Y HA 0.884 5.440 4.550 0.010 0.000 0.335 95 Y C 0.112 175.758 175.900 -0.422 0.000 1.066 95 Y CA -0.585 57.034 58.100 -0.801 0.000 1.116 95 Y CB 1.698 39.468 38.460 -1.150 0.000 1.308 95 Y HN 0.872 nan 8.280 nan 0.000 0.502 96 T N -0.023 114.308 114.554 -0.373 0.000 2.932 96 T HA 0.348 4.704 4.350 0.010 0.000 0.318 96 T C -0.333 174.294 174.700 -0.122 0.000 1.265 96 T CA 0.112 62.103 62.100 -0.181 0.000 1.036 96 T CB 1.145 69.941 68.868 -0.120 0.000 1.209 96 T HN 0.763 nan 8.240 nan 0.000 0.484 97 N N 1.391 120.053 118.700 -0.063 0.000 2.387 97 N HA 0.262 5.008 4.740 0.010 0.000 0.176 97 N C 0.432 175.937 175.510 -0.007 0.000 1.022 97 N CA 0.240 53.275 53.050 -0.025 0.000 0.883 97 N CB 0.187 38.666 38.487 -0.012 0.000 1.019 97 N HN 0.664 nan 8.380 nan 0.000 0.435 98 K N 0.967 121.364 120.400 -0.006 0.000 2.221 98 K HA 0.449 4.775 4.320 0.010 0.000 0.258 98 K C -0.581 176.025 176.600 0.010 0.000 0.944 98 K CA -0.761 55.531 56.287 0.008 0.000 0.823 98 K CB 1.019 33.528 32.500 0.015 0.000 1.113 98 K HN 0.037 nan 8.250 nan 0.000 0.431 99 E N 1.225 121.434 120.200 0.015 0.000 2.392 99 E HA 0.337 4.693 4.350 0.010 0.000 0.264 99 E C 1.048 177.675 176.600 0.044 0.000 1.024 99 E CA 1.887 58.297 56.400 0.016 0.000 0.903 99 E CB -0.026 29.680 29.700 0.010 0.000 0.963 99 E HN 1.270 nan 8.360 nan 0.000 0.432 100 N N -0.186 118.553 118.700 0.064 0.000 2.741 100 N HA -0.220 4.526 4.740 0.010 0.000 0.250 100 N C 0.173 175.838 175.510 0.257 0.000 1.115 100 N CA 1.384 54.524 53.050 0.150 0.000 0.724 100 N CB -2.496 36.050 38.487 0.099 0.000 1.090 100 N HN 0.849 nan 8.380 nan 0.000 0.558 101 E N -0.565 119.719 120.200 0.140 0.000 2.376 101 E HA 0.794 5.150 4.350 0.010 0.000 0.254 101 E C 0.694 177.255 176.600 -0.064 0.000 1.213 101 E CA 0.489 56.936 56.400 0.078 0.000 0.945 101 E CB -0.038 29.672 29.700 0.017 0.000 1.057 101 E HN 1.973 nan 8.360 nan 0.000 0.479 102 K N 0.396 120.643 120.400 -0.255 0.000 2.326 102 K HA 0.604 4.930 4.320 0.010 0.000 0.275 102 K C 0.330 176.880 176.600 -0.084 0.000 1.018 102 K CA 0.379 56.435 56.287 -0.385 0.000 0.962 102 K CB -0.545 31.583 32.500 -0.619 0.000 0.953 102 K HN 1.074 nan 8.250 nan 0.000 0.475 103 I N -2.317 118.271 120.570 0.031 0.000 3.145 103 I HA 0.811 4.987 4.170 0.010 0.000 0.313 103 I C -0.479 175.721 176.117 0.138 0.000 1.122 103 I CA -1.365 59.938 61.300 0.004 0.000 0.987 103 I CB 2.687 40.574 38.000 -0.188 0.000 1.236 103 I HN 0.775 nan 8.210 nan 0.000 0.453 104 K N 1.311 121.613 120.400 -0.164 0.000 2.568 104 K HA 0.607 4.933 4.320 0.010 0.000 0.273 104 K C -2.316 174.074 176.600 -0.350 0.000 0.951 104 K CA -0.652 55.622 56.287 -0.021 0.000 0.854 104 K CB 2.005 34.542 32.500 0.062 0.000 1.424 104 K HN 0.579 nan 8.250 nan 0.000 0.427 105 F N 0.334 120.359 119.950 0.125 0.000 2.598 105 F HA 0.456 4.983 4.527 0.001 0.000 0.327 105 F C 0.061 175.914 175.800 0.088 0.000 1.057 105 F CA -0.789 57.264 58.000 0.089 0.000 0.957 105 F CB 2.337 41.393 39.000 0.094 0.000 1.278 105 F HN 0.595 nan 8.300 nan 0.000 0.484 106 T N -0.125 114.590 114.554 0.269 0.000 2.799 106 T HA 0.548 4.904 4.350 0.010 0.000 0.286 106 T C -0.070 174.732 174.700 0.170 0.000 0.973 106 T CA -0.601 61.594 62.100 0.159 0.000 1.035 106 T CB 0.918 69.852 68.868 0.109 0.000 0.932 106 T HN 0.591 nan 8.240 nan 0.000 0.469 107 L N 2.227 123.507 121.223 0.095 0.000 2.965 107 L HA 0.498 4.844 4.340 0.010 0.000 0.254 107 L C 1.144 178.036 176.870 0.037 0.000 1.220 107 L CA -0.332 54.559 54.840 0.086 0.000 1.023 107 L CB -0.391 41.714 42.059 0.076 0.000 1.355 107 L HN 1.236 nan 8.230 nan 0.000 0.545 108 G N -0.616 108.191 108.800 0.010 0.000 2.629 108 G HA2 -0.029 3.937 3.960 0.010 0.000 0.686 108 G HA3 -0.029 3.937 3.960 0.010 0.000 0.686 108 G C -0.032 174.758 174.900 -0.185 0.000 1.232 108 G CA -0.721 44.354 45.100 -0.043 0.000 0.803 108 G HN 0.279 nan 8.290 nan 0.000 0.638 109 G N -0.725 107.916 108.800 -0.265 0.000 2.554 109 G HA2 0.562 4.528 3.960 0.010 0.000 0.238 109 G HA3 0.562 4.528 3.960 0.010 0.000 0.238 109 G C 0.544 175.169 174.900 -0.458 0.000 1.259 109 G CA 0.606 45.481 45.100 -0.376 0.000 0.843 109 G HN 1.885 nan 8.290 nan 0.000 0.582 110 Y N -1.322 118.773 120.300 -0.342 0.000 2.584 110 Y HA 0.354 4.912 4.550 0.012 0.000 0.254 110 Y C 1.500 177.266 175.900 -0.224 0.000 1.177 110 Y CA 0.018 57.935 58.100 -0.306 0.000 1.216 110 Y CB -0.055 38.335 38.460 -0.117 0.000 1.172 110 Y HN 0.454 nan 8.280 nan 0.000 0.529 111 T N -3.535 110.811 114.554 -0.346 0.000 3.043 111 T HA 0.277 4.633 4.350 0.010 0.000 0.272 111 T C 0.874 175.411 174.700 -0.271 0.000 0.990 111 T CA 0.355 62.312 62.100 -0.238 0.000 0.897 111 T CB -0.353 68.371 68.868 -0.240 0.000 1.111 111 T HN 0.313 nan 8.240 nan 0.000 0.529 112 S N 2.142 117.590 115.700 -0.420 0.000 3.320 112 S HA 0.307 4.783 4.470 0.010 0.000 0.185 112 S C 1.418 175.776 174.600 -0.404 0.000 1.028 112 S CA 0.050 58.017 58.200 -0.388 0.000 1.641 112 S CB -1.095 61.871 63.200 -0.391 0.000 0.630 112 S HN 0.333 nan 8.310 nan 0.000 0.555 113 F N 2.328 122.136 119.950 -0.237 0.000 2.307 113 F HA 0.059 4.587 4.527 0.003 0.000 0.301 113 F C 2.057 177.472 175.800 -0.643 0.000 1.076 113 F CA 0.641 58.468 58.000 -0.288 0.000 1.383 113 F CB -1.212 37.693 39.000 -0.159 0.000 1.055 113 F HN 0.406 nan 8.300 nan 0.000 0.526 114 I N -1.501 118.549 120.570 -0.866 0.000 2.761 114 I HA 0.072 4.248 4.170 0.010 0.000 0.261 114 I C 2.371 178.221 176.117 -0.446 0.000 1.198 114 I CA 0.946 61.694 61.300 -0.920 0.000 1.482 114 I CB -0.382 37.170 38.000 -0.746 0.000 1.100 114 I HN 0.055 nan 8.210 nan 0.000 0.445 115 R N 0.950 121.262 120.500 -0.314 0.000 2.175 115 R HA 0.201 4.547 4.340 0.010 0.000 0.202 115 R C 0.571 176.820 176.300 -0.084 0.000 1.018 115 R CA 0.270 56.279 56.100 -0.151 0.000 1.029 115 R CB 0.265 30.495 30.300 -0.116 0.000 0.959 115 R HN 0.423 nan 8.270 nan 0.000 0.480 116 N N 0.809 119.459 118.700 -0.084 0.000 2.573 116 N HA -0.007 4.739 4.740 0.010 0.000 0.262 116 N C -0.247 175.286 175.510 0.039 0.000 1.029 116 N CA -0.098 52.944 53.050 -0.013 0.000 0.882 116 N CB 0.987 39.466 38.487 -0.013 0.000 1.204 116 N HN -0.069 nan 8.380 nan 0.000 0.519 117 N N 2.129 120.882 118.700 0.089 0.000 2.202 117 N HA -0.202 4.544 4.740 0.010 0.000 0.197 117 N C 0.378 176.011 175.510 0.205 0.000 0.995 117 N CA 2.174 55.338 53.050 0.189 0.000 0.894 117 N CB 0.140 38.738 38.487 0.184 0.000 1.010 117 N HN 0.533 nan 8.380 nan 0.000 0.453 118 T N -1.858 112.772 114.554 0.127 0.000 3.182 118 T HA 0.161 4.517 4.350 0.010 0.000 0.277 118 T C 0.122 174.857 174.700 0.058 0.000 1.013 118 T CA -0.483 61.677 62.100 0.100 0.000 0.900 118 T CB 0.415 69.320 68.868 0.061 0.000 1.098 118 T HN 0.080 nan 8.240 nan 0.000 0.543 119 K N 2.360 122.808 120.400 0.079 0.000 2.285 119 K HA 0.212 4.538 4.320 0.010 0.000 0.286 119 K C -0.250 176.406 176.600 0.094 0.000 1.072 119 K CA -0.096 56.222 56.287 0.051 0.000 0.913 119 K CB 0.052 32.562 32.500 0.018 0.000 1.067 119 K HN 0.125 nan 8.250 nan 0.000 0.479 120 N N 1.977 120.675 118.700 -0.004 0.000 2.721 120 N HA -0.248 4.498 4.740 0.010 0.000 0.249 120 N C -0.989 174.532 175.510 0.019 0.000 1.072 120 N CA 0.810 53.869 53.050 0.015 0.000 0.710 120 N CB -0.939 37.681 38.487 0.221 0.000 0.993 120 N HN 0.531 nan 8.380 nan 0.000 0.547 121 I N -1.592 118.879 120.570 -0.165 0.000 2.769 121 I HA 0.304 4.480 4.170 0.010 0.000 0.298 121 I C 1.200 177.238 176.117 -0.132 0.000 1.128 121 I CA -1.010 60.271 61.300 -0.031 0.000 1.031 121 I CB 1.537 39.596 38.000 0.097 0.000 1.235 121 I HN -0.184 nan 8.210 nan 0.000 0.423 122 V N 5.410 125.305 119.914 -0.033 0.000 2.233 122 V HA -0.205 3.921 4.120 0.010 0.000 0.247 122 V C 0.111 176.019 176.094 -0.309 0.000 1.050 122 V CA 1.698 63.922 62.300 -0.127 0.000 1.010 122 V CB -0.738 31.080 31.823 -0.008 0.000 0.637 122 V HN 0.603 nan 8.190 nan 0.000 0.444 123 Y N -1.514 118.877 120.300 0.152 0.000 2.549 123 Y HA 0.506 5.062 4.550 0.010 0.000 0.339 123 Y C -2.364 173.639 175.900 0.171 0.000 1.053 123 Y CA -3.087 55.039 58.100 0.042 0.000 1.105 123 Y CB 0.795 39.114 38.460 -0.235 0.000 1.258 123 Y HN -0.016 nan 8.280 nan 0.000 0.478 124 P HA -0.085 nan 4.420 nan 0.000 0.262 124 P C 0.606 178.130 177.300 0.373 0.000 1.182 124 P CA 0.505 63.757 63.100 0.253 0.000 0.761 124 P CB 0.244 32.038 31.700 0.157 0.000 0.795 125 F N 4.592 124.715 119.950 0.289 0.000 2.135 125 F HA -0.318 4.215 4.527 0.008 0.000 0.300 125 F C 1.570 177.585 175.800 0.357 0.000 1.074 125 F CA 2.503 60.722 58.000 0.365 0.000 1.262 125 F CB -0.395 38.779 39.000 0.289 0.000 1.013 125 F HN 0.361 nan 8.300 nan 0.000 0.489 126 D N -0.942 119.585 120.400 0.211 0.000 2.348 126 D HA -0.160 4.485 4.640 0.010 0.000 0.216 126 D C 1.710 177.985 176.300 -0.042 0.000 0.970 126 D CA 0.825 54.853 54.000 0.046 0.000 0.889 126 D CB -1.087 39.770 40.800 0.094 0.000 0.912 126 D HN 0.471 nan 8.370 nan 0.000 0.524 127 Q N -0.916 118.836 119.800 -0.081 0.000 2.436 127 Q HA -0.029 4.317 4.340 0.010 0.000 0.209 127 Q C -0.204 175.539 176.000 -0.428 0.000 0.965 127 Q CA 0.475 56.108 55.803 -0.283 0.000 0.910 127 Q CB 0.018 28.511 28.738 -0.409 0.000 0.980 127 Q HN 0.434 nan 8.270 nan 0.000 0.491 128 Y N -0.171 120.004 120.300 -0.208 0.000 2.334 128 Y HA 0.140 4.698 4.550 0.013 0.000 0.328 128 Y C 1.182 176.893 175.900 -0.316 0.000 1.130 128 Y CA -0.633 57.280 58.100 -0.311 0.000 1.163 128 Y CB 0.754 38.964 38.460 -0.418 0.000 1.207 128 Y HN -0.047 nan 8.280 nan 0.000 0.471 129 I N -0.945 119.523 120.570 -0.169 0.000 4.187 129 I HA 0.629 4.805 4.170 0.010 0.000 0.326 129 I C 0.478 176.506 176.117 -0.148 0.000 1.302 129 I CA -0.106 61.119 61.300 -0.125 0.000 1.196 129 I CB 0.529 38.480 38.000 -0.081 0.000 1.095 129 I HN 0.384 nan 8.210 nan 0.000 0.411 130 A N 0.738 123.357 122.820 -0.335 0.000 2.475 130 A HA 0.737 5.063 4.320 0.010 0.000 0.301 130 A C -1.330 175.864 177.584 -0.650 0.000 1.059 130 A CA -0.365 51.452 52.037 -0.366 0.000 0.710 130 A CB 0.905 19.597 19.000 -0.514 0.000 1.288 130 A HN 0.312 nan 8.150 nan 0.000 0.408 131 H N 1.519 120.595 119.070 0.010 0.000 2.953 131 H HA 0.248 4.809 4.556 0.009 0.000 0.290 131 H C -1.559 173.957 175.328 0.313 0.000 1.113 131 H CA -0.307 55.814 56.048 0.121 0.000 1.454 131 H CB 0.618 30.530 29.762 0.250 0.000 1.525 131 H HN 0.668 nan 8.280 nan 0.000 0.505 132 W N 3.194 124.568 121.300 0.124 0.000 2.496 132 W HA 0.375 5.038 4.660 0.006 0.000 0.327 132 W C -0.032 176.527 176.519 0.068 0.000 1.086 132 W CA -0.842 56.543 57.345 0.067 0.000 1.222 132 W CB 0.969 30.436 29.460 0.012 0.000 1.304 132 W HN 0.326 nan 8.180 nan 0.000 0.547 133 I N 4.711 125.423 120.570 0.237 0.000 2.406 133 I HA 0.321 4.497 4.170 0.010 0.000 0.290 133 I C -0.216 175.859 176.117 -0.070 0.000 0.999 133 I CA -1.400 59.955 61.300 0.091 0.000 1.124 133 I CB 1.177 39.196 38.000 0.032 0.000 1.289 133 I HN 0.204 nan 8.210 nan 0.000 0.441 134 I N 5.493 126.001 120.570 -0.104 0.000 2.306 134 I HA 0.350 4.526 4.170 0.010 0.000 0.288 134 I C 0.796 176.622 176.117 -0.485 0.000 1.036 134 I CA -0.253 60.872 61.300 -0.292 0.000 1.221 134 I CB 1.395 39.337 38.000 -0.095 0.000 1.385 134 I HN 0.627 nan 8.210 nan 0.000 0.472 135 G N 5.549 113.645 108.800 -1.175 0.000 2.356 135 G HA2 0.505 4.471 3.960 0.010 0.000 0.298 135 G HA3 0.505 4.471 3.960 0.010 0.000 0.298 135 G C -1.363 172.990 174.900 -0.913 0.000 1.145 135 G CA -0.163 44.172 45.100 -1.275 0.000 0.850 135 G HN 0.386 nan 8.290 nan 0.000 0.487 136 Y N 0.692 120.822 120.300 -0.284 0.000 2.409 136 Y HA 0.504 5.063 4.550 0.015 0.000 0.343 136 Y C -0.064 175.805 175.900 -0.051 0.000 0.973 136 Y CA -0.645 57.274 58.100 -0.302 0.000 1.064 136 Y CB 2.870 40.949 38.460 -0.634 0.000 1.207 136 Y HN 0.375 nan 8.280 nan 0.000 0.452 137 V N 4.565 124.514 119.914 0.059 0.000 2.483 137 V HA 0.421 4.547 4.120 0.010 0.000 0.297 137 V C -1.137 174.968 176.094 0.019 0.000 1.027 137 V CA -1.093 61.239 62.300 0.052 0.000 0.855 137 V CB 0.942 32.809 31.823 0.073 0.000 0.995 137 V HN 0.657 nan 8.190 nan 0.000 0.424 138 Y N 1.344 121.636 120.300 -0.014 0.000 2.570 138 Y HA 0.865 5.417 4.550 0.004 0.000 0.345 138 Y C -0.228 175.703 175.900 0.052 0.000 1.014 138 Y CA -1.043 57.068 58.100 0.019 0.000 1.063 138 Y CB 1.858 40.385 38.460 0.112 0.000 1.272 138 Y HN 0.409 nan 8.280 nan 0.000 0.477 139 T N 2.547 117.178 114.554 0.128 0.000 2.767 139 T HA 0.662 5.018 4.350 0.010 0.000 0.284 139 T C 0.113 174.949 174.700 0.228 0.000 0.973 139 T CA -0.544 61.586 62.100 0.051 0.000 0.996 139 T CB 0.604 69.510 68.868 0.064 0.000 0.927 139 T HN 0.984 nan 8.240 nan 0.000 0.456 140 R N 2.872 123.450 120.500 0.131 0.000 2.347 140 R HA 0.585 4.931 4.340 0.010 0.000 0.304 140 R C 0.255 176.635 176.300 0.134 0.000 1.072 140 R CA -0.476 55.762 56.100 0.230 0.000 0.980 140 R CB -0.466 29.937 30.300 0.172 0.000 0.986 140 R HN 0.632 nan 8.270 nan 0.000 0.448 150 T N -1.188 113.095 114.554 -0.451 0.000 2.788 150 T HA 0.811 5.167 4.350 0.010 0.000 0.280 150 T C 0.152 174.513 174.700 -0.566 0.000 0.984 150 T CA -0.146 61.667 62.100 -0.478 0.000 0.972 150 T CB 0.287 68.817 68.868 -0.562 0.000 1.039 150 T HN 0.712 nan 8.240 nan 0.000 0.530 151 Y N -1.191 118.970 120.300 -0.232 0.000 2.644 151 Y HA 0.473 5.028 4.550 0.008 0.000 0.338 151 Y C 0.369 176.206 175.900 -0.104 0.000 1.119 151 Y CA -1.287 56.733 58.100 -0.132 0.000 1.060 151 Y CB 2.020 40.424 38.460 -0.094 0.000 1.294 151 Y HN 0.639 nan 8.280 nan 0.000 0.472 152 N N 0.711 119.486 118.700 0.124 0.000 2.430 152 N HA 0.268 5.014 4.740 0.010 0.000 0.298 152 N C 0.400 175.948 175.510 0.064 0.000 1.130 152 N CA -0.417 52.668 53.050 0.057 0.000 0.894 152 N CB 2.168 40.674 38.487 0.032 0.000 1.209 152 N HN 0.557 nan 8.380 nan 0.000 0.503 153 I N 2.327 122.920 120.570 0.038 0.000 2.208 153 I HA -0.301 3.875 4.170 0.010 0.000 0.245 153 I C 2.553 178.682 176.117 0.021 0.000 1.097 153 I CA 1.640 62.956 61.300 0.027 0.000 1.363 153 I CB -0.949 37.064 38.000 0.021 0.000 1.051 153 I HN 0.746 nan 8.210 nan 0.000 0.413 154 N N -0.047 118.667 118.700 0.023 0.000 2.635 154 N HA -0.136 4.610 4.740 0.010 0.000 0.191 154 N C 1.607 177.131 175.510 0.023 0.000 1.155 154 N CA 1.327 54.388 53.050 0.018 0.000 0.927 154 N CB -0.705 37.792 38.487 0.016 0.000 0.976 154 N HN 0.602 nan 8.380 nan 0.000 0.448 155 E N -0.820 119.401 120.200 0.036 0.000 2.526 155 E HA 0.237 4.593 4.350 0.010 0.000 0.208 155 E C 1.205 177.787 176.600 -0.031 0.000 0.997 155 E CA -0.331 56.096 56.400 0.044 0.000 0.961 155 E CB 0.215 30.014 29.700 0.165 0.000 1.030 155 E HN 0.526 nan 8.360 nan 0.000 0.483 156 L N 1.209 122.410 121.223 -0.037 0.000 2.386 156 L HA -0.270 4.076 4.340 0.010 0.000 0.220 156 L C 1.877 178.692 176.870 -0.092 0.000 1.115 156 L CA 1.229 56.026 54.840 -0.073 0.000 0.780 156 L CB -0.429 41.610 42.059 -0.033 0.000 0.902 156 L HN 0.260 nan 8.230 nan 0.000 0.442 157 N N -1.235 117.422 118.700 -0.071 0.000 2.356 157 N HA -0.059 4.687 4.740 0.010 0.000 0.178 157 N C 1.802 177.259 175.510 -0.089 0.000 1.075 157 N CA 0.774 53.784 53.050 -0.068 0.000 0.889 157 N CB 0.373 38.838 38.487 -0.036 0.000 0.999 157 N HN 0.419 nan 8.380 nan 0.000 0.464 158 E N 1.056 121.195 120.200 -0.100 0.000 2.318 158 E HA 0.091 4.447 4.350 0.010 0.000 0.193 158 E C 0.822 177.307 176.600 -0.192 0.000 0.998 158 E CA 0.035 56.378 56.400 -0.094 0.000 0.859 158 E CB -0.252 29.439 29.700 -0.016 0.000 0.812 158 E HN 0.247 nan 8.360 nan 0.000 0.492 159 I N 3.025 123.359 120.570 -0.392 0.000 2.741 159 I HA 0.083 4.259 4.170 0.010 0.000 0.288 159 I C -1.877 174.047 176.117 -0.322 0.000 1.192 159 I CA -1.365 59.561 61.300 -0.624 0.000 1.426 159 I CB 0.830 38.355 38.000 -0.793 0.000 1.367 159 I HN 0.227 nan 8.210 nan 0.000 0.563 160 P HA 0.291 nan 4.420 nan 0.000 0.282 160 P C -0.640 176.537 177.300 -0.206 0.000 1.249 160 P CA -0.510 62.489 63.100 -0.168 0.000 0.806 160 P CB 0.934 32.578 31.700 -0.093 0.000 0.984 161 K N 2.840 123.084 120.400 -0.259 0.000 2.110 161 K HA 0.432 4.758 4.320 0.010 0.000 0.263 161 K C -1.933 174.475 176.600 -0.319 0.000 0.975 161 K CA -1.431 54.611 56.287 -0.409 0.000 0.895 161 K CB -0.121 31.946 32.500 -0.721 0.000 1.060 161 K HN 0.478 nan 8.250 nan 0.000 0.448 162 P HA 0.173 nan 4.420 nan 0.000 0.259 162 P C -1.146 176.180 177.300 0.043 0.000 1.530 162 P CA 0.129 63.175 63.100 -0.090 0.000 1.022 162 P CB -0.660 31.012 31.700 -0.047 0.000 1.514 163 Y N -3.232 117.081 120.300 0.021 0.000 2.670 163 Y HA 0.799 5.354 4.550 0.008 0.000 0.334 163 Y C -0.689 175.263 175.900 0.087 0.000 1.185 163 Y CA -1.692 56.475 58.100 0.111 0.000 1.053 163 Y CB 0.367 38.882 38.460 0.091 0.000 1.298 163 Y HN -0.087 nan 8.280 nan 0.000 0.459 164 K N -0.759 119.916 120.400 0.457 0.000 2.533 164 K HA 0.665 4.991 4.320 0.010 0.000 0.284 164 K C 0.388 177.128 176.600 0.234 0.000 1.025 164 K CA -1.026 55.432 56.287 0.286 0.000 0.900 164 K CB 0.634 33.212 32.500 0.130 0.000 1.519 164 K HN 2.283 nan 8.250 nan 0.000 0.432 165 G N 0.614 109.490 108.800 0.127 0.000 2.359 165 G HA2 -0.074 3.892 3.960 0.010 0.000 0.278 165 G HA3 -0.074 3.892 3.960 0.010 0.000 0.278 165 G C 0.226 175.127 174.900 0.001 0.000 0.872 165 G CA 0.377 45.502 45.100 0.042 0.000 1.185 165 G HN 1.353 nan 8.290 nan 0.000 0.474 166 V N 1.015 120.928 119.914 -0.001 0.000 2.479 166 V HA 0.225 4.351 4.120 0.010 0.000 0.281 166 V C 0.820 176.810 176.094 -0.174 0.000 1.031 166 V CA 0.414 62.656 62.300 -0.097 0.000 1.038 166 V CB 0.872 32.579 31.823 -0.192 0.000 0.981 166 V HN 0.522 nan 8.190 nan 0.000 0.478 167 K N 3.798 124.066 120.400 -0.220 0.000 2.203 167 K HA 0.839 5.165 4.320 0.010 0.000 0.251 167 K C -1.065 175.404 176.600 -0.218 0.000 0.944 167 K CA -0.726 55.373 56.287 -0.314 0.000 0.829 167 K CB 2.676 34.766 32.500 -0.683 0.000 1.125 167 K HN 0.431 nan 8.250 nan 0.000 0.430 168 V N 3.407 123.254 119.914 -0.113 0.000 3.049 168 V HA 0.765 4.891 4.120 0.010 0.000 0.309 168 V C -2.014 174.123 176.094 0.070 0.000 1.148 168 V CA -0.642 61.474 62.300 -0.307 0.000 0.990 168 V CB 1.595 32.894 31.823 -0.873 0.000 1.039 168 V HN 0.751 nan 8.190 nan 0.000 0.430 169 F N 3.926 123.805 119.950 -0.118 0.000 2.645 169 F HA 0.834 5.369 4.527 0.013 0.000 0.310 169 F C -1.695 173.980 175.800 -0.208 0.000 1.102 169 F CA -1.240 56.690 58.000 -0.117 0.000 0.952 169 F CB 1.767 40.672 39.000 -0.158 0.000 1.326 169 F HN 0.622 nan 8.300 nan 0.000 0.456 170 L N 2.369 123.616 121.223 0.041 0.000 2.385 170 L HA 0.794 5.139 4.340 0.010 0.000 0.273 170 L C -1.361 175.476 176.870 -0.055 0.000 0.990 170 L CA -0.403 54.377 54.840 -0.101 0.000 0.821 170 L CB 1.847 43.749 42.059 -0.262 0.000 1.279 170 L HN 0.936 nan 8.230 nan 0.000 0.412 171 Q N 2.361 122.135 119.800 -0.045 0.000 2.472 171 Q HA 0.326 4.672 4.340 0.010 0.000 0.281 171 Q C -1.903 174.046 176.000 -0.085 0.000 0.997 171 Q CA -0.568 55.165 55.803 -0.118 0.000 0.828 171 Q CB 2.155 30.864 28.738 -0.047 0.000 1.443 171 Q HN 0.649 nan 8.270 nan 0.000 0.390 172 D N 2.526 122.845 120.400 -0.135 0.000 2.425 172 D HA 0.012 4.657 4.640 0.010 0.000 0.247 172 D C 0.538 176.779 176.300 -0.098 0.000 1.147 172 D CA 0.067 54.083 54.000 0.027 0.000 0.879 172 D CB 1.213 41.980 40.800 -0.055 0.000 1.179 172 D HN 0.563 nan 8.370 nan 0.000 0.456 173 K N 3.723 124.171 120.400 0.080 0.000 2.015 173 K HA -0.181 4.145 4.320 0.010 0.000 0.216 173 K C 2.205 178.622 176.600 -0.306 0.000 1.052 173 K CA 1.545 57.823 56.287 -0.015 0.000 0.937 173 K CB -0.213 32.367 32.500 0.132 0.000 0.719 173 K HN 0.738 nan 8.250 nan 0.000 0.446 174 W N 0.889 121.869 121.300 -0.534 0.000 2.331 174 W HA -0.178 4.487 4.660 0.009 0.000 0.291 174 W C 1.304 177.587 176.519 -0.392 0.000 1.214 174 W CA 0.808 57.551 57.345 -1.004 0.000 1.228 174 W CB -0.857 28.301 29.460 -0.502 0.000 1.135 174 W HN -0.081 nan 8.180 nan 0.000 0.537 175 V N 3.248 122.629 119.914 -0.889 0.000 2.358 175 V HA -0.283 3.843 4.120 0.010 0.000 0.246 175 V C 2.376 178.246 176.094 -0.373 0.000 1.047 175 V CA 2.322 64.076 62.300 -0.911 0.000 1.035 175 V CB -0.805 30.389 31.823 -1.047 0.000 0.658 175 V HN 0.375 nan 8.190 nan 0.000 0.452 176 I N -1.292 119.124 120.570 -0.256 0.000 3.904 176 I HA 0.532 4.708 4.170 0.010 0.000 0.333 176 I C 0.889 177.024 176.117 0.030 0.000 1.361 176 I CA -0.287 60.938 61.300 -0.125 0.000 1.116 176 I CB -0.289 37.719 38.000 0.014 0.000 1.028 176 I HN 0.080 nan 8.210 nan 0.000 0.398 177 A N 1.518 124.370 122.820 0.053 0.000 2.388 177 A HA 0.676 5.002 4.320 0.010 0.000 0.257 177 A C 0.589 178.411 177.584 0.396 0.000 1.095 177 A CA 0.254 52.445 52.037 0.256 0.000 0.791 177 A CB 0.171 19.301 19.000 0.216 0.000 1.029 177 A HN 0.498 nan 8.150 nan 0.000 0.489 178 G N -0.227 108.817 108.800 0.408 0.000 2.705 178 G HA2 0.484 4.450 3.960 0.010 0.000 0.299 178 G HA3 0.484 4.450 3.960 0.010 0.000 0.299 178 G C -0.064 175.053 174.900 0.362 0.000 1.315 178 G CA 0.243 45.493 45.100 0.250 0.000 1.045 178 G HN 0.702 nan 8.290 nan 0.000 0.517 179 D N -1.555 118.880 120.400 0.058 0.000 2.398 179 D HA 0.103 4.749 4.640 0.010 0.000 0.210 179 D C 0.523 176.929 176.300 0.176 0.000 1.094 179 D CA -0.003 53.901 54.000 -0.160 0.000 0.839 179 D CB 0.108 40.668 40.800 -0.400 0.000 0.963 179 D HN 0.193 nan 8.370 nan 0.000 0.506 180 L N 0.602 122.013 121.223 0.314 0.000 2.342 180 L HA 0.703 5.049 4.340 0.010 0.000 0.271 180 L C 0.390 177.529 176.870 0.448 0.000 1.008 180 L CA -1.616 53.425 54.840 0.335 0.000 0.818 180 L CB 1.887 44.082 42.059 0.227 0.000 1.296 180 L HN -0.135 nan 8.230 nan 0.000 0.427 181 A N 1.094 124.181 122.820 0.446 0.000 2.466 181 A HA 0.400 4.726 4.320 0.010 0.000 0.238 181 A C 1.128 178.845 177.584 0.221 0.000 1.074 181 A CA 0.498 52.761 52.037 0.377 0.000 0.774 181 A CB 0.267 19.553 19.000 0.476 0.000 1.015 181 A HN 0.980 nan 8.150 nan 0.000 0.498 182 G N -0.365 108.520 108.800 0.142 0.000 2.719 182 G HA2 0.368 4.334 3.960 0.010 0.000 0.211 182 G HA3 0.368 4.334 3.960 0.010 0.000 0.211 182 G C 0.499 175.456 174.900 0.095 0.000 1.140 182 G CA 1.001 46.161 45.100 0.099 0.000 0.790 182 G HN 1.538 nan 8.290 nan 0.000 0.529 183 S N -2.083 113.692 115.700 0.124 0.000 2.570 183 S HA 0.674 5.150 4.470 0.010 0.000 0.270 183 S C 0.617 175.297 174.600 0.134 0.000 1.149 183 S CA 0.045 58.304 58.200 0.099 0.000 0.837 183 S CB 1.493 64.726 63.200 0.055 0.000 1.124 183 S HN 0.284 nan 8.310 nan 0.000 0.465 184 G N 1.803 110.661 108.800 0.096 0.000 2.670 184 G HA2 0.032 3.998 3.960 0.010 0.000 0.219 184 G HA3 0.032 3.998 3.960 0.010 0.000 0.219 184 G C 1.091 176.027 174.900 0.059 0.000 1.342 184 G CA 0.561 45.719 45.100 0.098 0.000 0.902 184 G HN 0.835 nan 8.290 nan 0.000 0.553 185 N N 1.185 119.902 118.700 0.029 0.000 2.364 185 N HA -0.096 4.650 4.740 0.010 0.000 0.183 185 N C 1.612 177.105 175.510 -0.027 0.000 1.022 185 N CA 2.040 55.090 53.050 0.001 0.000 0.883 185 N CB -0.985 37.502 38.487 0.000 0.000 0.965 185 N HN 0.385 nan 8.380 nan 0.000 0.438 186 T N -3.725 110.814 114.554 -0.026 0.000 3.105 186 T HA 0.066 4.422 4.350 0.010 0.000 0.253 186 T C 0.302 174.926 174.700 -0.127 0.000 1.047 186 T CA 0.143 62.207 62.100 -0.060 0.000 0.944 186 T CB -1.233 67.617 68.868 -0.030 0.000 1.016 186 T HN 0.376 nan 8.240 nan 0.000 0.544 187 T N 1.159 115.634 114.554 -0.130 0.000 2.910 187 T HA -0.245 4.111 4.350 0.010 0.000 0.459 187 T C -0.249 174.236 174.700 -0.358 0.000 0.777 187 T CA 0.304 62.217 62.100 -0.312 0.000 2.387 187 T CB -2.267 66.122 68.868 -0.799 0.000 1.610 187 T HN 0.660 nan 8.240 nan 0.000 0.515 188 N N 0.958 119.647 118.700 -0.019 0.000 2.417 188 N HA 0.499 5.245 4.740 0.010 0.000 0.300 188 N C 0.384 175.902 175.510 0.013 0.000 1.102 188 N CA -0.935 52.099 53.050 -0.027 0.000 0.886 188 N CB 1.198 39.678 38.487 -0.012 0.000 1.203 188 N HN 0.475 nan 8.380 nan 0.000 0.496 189 I N 1.083 121.502 120.570 -0.252 0.000 2.496 189 I HA 0.113 4.289 4.170 0.010 0.000 0.285 189 I C 1.260 177.214 176.117 -0.271 0.000 1.080 189 I CA -0.151 60.684 61.300 -0.775 0.000 1.404 189 I CB 0.721 38.116 38.000 -1.008 0.000 1.403 189 I HN 0.422 nan 8.210 nan 0.000 0.539 190 G N 4.053 112.785 108.800 -0.113 0.000 2.400 190 G HA2 0.456 4.422 3.960 0.010 0.000 0.301 190 G HA3 0.456 4.422 3.960 0.010 0.000 0.301 190 G C -0.058 174.947 174.900 0.176 0.000 1.154 190 G CA -0.437 44.722 45.100 0.099 0.000 0.852 190 G HN 0.690 nan 8.290 nan 0.000 0.511 191 S N 1.102 116.949 115.700 0.245 0.000 2.671 191 S HA 0.570 5.046 4.470 0.010 0.000 0.272 191 S C 0.830 175.600 174.600 0.283 0.000 1.174 191 S CA -0.741 57.651 58.200 0.320 0.000 1.004 191 S CB 0.566 64.099 63.200 0.555 0.000 1.077 191 S HN 0.932 nan 8.310 nan 0.000 0.553 192 I N -0.956 119.747 120.570 0.222 0.000 2.882 192 I HA 0.326 4.502 4.170 0.010 0.000 0.286 192 I C -0.039 176.230 176.117 0.253 0.000 1.139 192 I CA -0.376 60.983 61.300 0.100 0.000 1.379 192 I CB 0.098 38.007 38.000 -0.151 0.000 1.410 192 I HN 0.704 nan 8.210 nan 0.000 0.594 193 H N 4.296 123.399 119.070 0.055 0.000 2.724 193 H HA 0.786 5.349 4.556 0.011 0.000 0.278 193 H C -0.717 174.607 175.328 -0.007 0.000 1.159 193 H CA -0.267 55.823 56.048 0.070 0.000 1.254 193 H CB 0.285 30.066 29.762 0.032 0.000 1.412 193 H HN 0.880 nan 8.280 nan 0.000 0.488 194 A N 4.083 126.927 122.820 0.040 0.000 2.529 194 A HA 0.408 4.734 4.320 0.010 0.000 0.296 194 A C -1.067 176.512 177.584 -0.009 0.000 1.205 194 A CA -0.816 51.135 52.037 -0.142 0.000 0.671 194 A CB 1.024 19.865 19.000 -0.265 0.000 1.301 194 A HN 0.691 nan 8.150 nan 0.000 0.450 195 H N -0.265 118.840 119.070 0.057 0.000 2.551 195 H HA 0.174 4.737 4.556 0.011 0.000 0.358 195 H C 0.716 176.223 175.328 0.300 0.000 1.151 195 H CA 0.752 56.894 56.048 0.157 0.000 1.374 195 H CB 0.760 30.562 29.762 0.068 0.000 1.473 195 H HN 0.783 nan 8.280 nan 0.000 0.574 196 Y N 3.195 123.721 120.300 0.377 0.000 2.219 196 Y HA -0.382 4.172 4.550 0.008 0.000 0.283 196 Y C 2.296 178.323 175.900 0.211 0.000 1.191 196 Y CA 2.936 61.238 58.100 0.336 0.000 1.199 196 Y CB -0.285 38.303 38.460 0.214 0.000 0.972 196 Y HN 0.729 nan 8.280 nan 0.000 0.527 197 K N 0.229 120.655 120.400 0.044 0.000 2.057 197 K HA -0.166 4.160 4.320 0.010 0.000 0.207 197 K C 1.683 178.153 176.600 -0.217 0.000 1.049 197 K CA 1.900 58.116 56.287 -0.119 0.000 0.931 197 K CB -1.128 31.366 32.500 -0.010 0.000 0.714 197 K HN 0.607 nan 8.250 nan 0.000 0.440 198 D N -0.573 119.708 120.400 -0.198 0.000 2.178 198 D HA -0.048 4.598 4.640 0.010 0.000 0.202 198 D C 1.746 177.736 176.300 -0.516 0.000 0.974 198 D CA 0.922 54.721 54.000 -0.334 0.000 0.841 198 D CB -0.248 40.342 40.800 -0.351 0.000 0.953 198 D HN 0.481 nan 8.370 nan 0.000 0.478 199 F N 1.002 120.655 119.950 -0.495 0.000 2.113 199 F HA -0.153 4.383 4.527 0.015 0.000 0.297 199 F C 2.613 177.927 175.800 -0.809 0.000 1.103 199 F CA 0.556 58.069 58.000 -0.811 0.000 1.248 199 F CB -0.848 37.285 39.000 -1.446 0.000 0.999 199 F HN -0.192 nan 8.300 nan 0.000 0.475 200 V N 0.070 119.626 119.914 -0.597 0.000 2.255 200 V HA -0.294 3.832 4.120 0.010 0.000 0.247 200 V C 2.021 177.934 176.094 -0.302 0.000 1.051 200 V CA 2.154 64.199 62.300 -0.426 0.000 1.018 200 V CB -0.647 30.929 31.823 -0.413 0.000 0.641 200 V HN 0.340 nan 8.190 nan 0.000 0.445 201 E N -0.124 119.906 120.200 -0.283 0.000 2.418 201 E HA 0.105 4.461 4.350 0.010 0.000 0.197 201 E C 1.470 177.926 176.600 -0.240 0.000 1.026 201 E CA 0.537 56.804 56.400 -0.222 0.000 0.862 201 E CB -0.108 29.481 29.700 -0.186 0.000 0.799 201 E HN 0.694 nan 8.360 nan 0.000 0.518 202 G N 1.176 109.791 108.800 -0.307 0.000 2.298 202 G HA2 -0.335 3.631 3.960 0.010 0.000 0.287 202 G HA3 -0.335 3.631 3.960 0.010 0.000 0.287 202 G C 0.258 174.984 174.900 -0.291 0.000 1.075 202 G CA 0.501 45.405 45.100 -0.327 0.000 0.960 202 G HN 0.355 nan 8.290 nan 0.000 0.502 203 K N 0.117 120.340 120.400 -0.295 0.000 2.307 203 K HA 0.716 5.041 4.320 0.010 0.000 0.240 203 K C 1.187 177.639 176.600 -0.247 0.000 1.214 203 K CA 0.798 56.945 56.287 -0.233 0.000 1.149 203 K CB 0.314 32.688 32.500 -0.210 0.000 1.668 203 K HN 1.554 nan 8.250 nan 0.000 0.314 204 G N -0.090 108.579 108.800 -0.217 0.000 2.532 204 G HA2 0.504 4.470 3.960 0.010 0.000 0.291 204 G HA3 0.504 4.470 3.960 0.010 0.000 0.291 204 G C 0.948 175.775 174.900 -0.121 0.000 1.349 204 G CA -0.028 44.967 45.100 -0.176 0.000 1.038 204 G HN 0.815 nan 8.290 nan 0.000 0.518 205 I N -3.630 116.850 120.570 -0.149 0.000 3.939 205 I HA 0.440 4.616 4.170 0.010 0.000 0.313 205 I C 0.044 176.034 176.117 -0.212 0.000 1.274 205 I CA -0.346 60.816 61.300 -0.230 0.000 1.301 205 I CB 0.082 37.853 38.000 -0.382 0.000 1.105 205 I HN 0.046 nan 8.210 nan 0.000 0.427 206 F N 2.713 122.740 119.950 0.129 0.000 2.450 206 F HA 0.188 4.720 4.527 0.008 0.000 0.339 206 F C 1.205 177.187 175.800 0.304 0.000 1.146 206 F CA 0.073 58.208 58.000 0.225 0.000 1.267 206 F CB 0.286 39.504 39.000 0.364 0.000 1.178 206 F HN -0.081 nan 8.300 nan 0.000 0.585 207 D N -0.658 120.003 120.400 0.434 0.000 2.324 207 D HA 0.050 4.696 4.640 0.010 0.000 0.212 207 D C 0.368 176.805 176.300 0.227 0.000 0.984 207 D CA 0.816 55.000 54.000 0.306 0.000 0.885 207 D CB 0.272 41.191 40.800 0.199 0.000 0.996 207 D HN 0.407 nan 8.370 nan 0.000 0.505 208 S N -1.408 114.321 115.700 0.049 0.000 2.685 208 S HA 0.327 4.802 4.470 0.010 0.000 0.282 208 S C 0.569 174.746 174.600 -0.706 0.000 1.159 208 S CA -0.802 57.159 58.200 -0.398 0.000 0.833 208 S CB 2.243 65.341 63.200 -0.170 0.000 1.151 208 S HN -0.077 nan 8.310 nan 0.000 0.485 209 E N -0.101 119.457 120.200 -1.069 0.000 2.285 209 E HA -0.105 4.251 4.350 0.010 0.000 0.194 209 E C 0.368 176.848 176.600 -0.199 0.000 0.997 209 E CA 1.064 56.976 56.400 -0.814 0.000 0.845 209 E CB -0.085 29.084 29.700 -0.885 0.000 0.782 209 E HN 0.637 nan 8.360 nan 0.000 0.491 210 D N 0.453 120.755 120.400 -0.164 0.000 2.194 210 D HA -0.127 4.519 4.640 0.010 0.000 0.204 210 D C 1.588 177.892 176.300 0.006 0.000 0.964 210 D CA 0.594 54.575 54.000 -0.033 0.000 0.846 210 D CB -0.066 40.729 40.800 -0.008 0.000 0.962 210 D HN 0.307 nan 8.370 nan 0.000 0.490 211 E N -0.265 119.948 120.200 0.022 0.000 2.047 211 E HA -0.168 4.188 4.350 0.010 0.000 0.191 211 E C 1.922 178.454 176.600 -0.114 0.000 0.987 211 E CA 0.437 56.911 56.400 0.123 0.000 0.799 211 E CB -0.106 29.768 29.700 0.290 0.000 0.752 211 E HN 0.140 nan 8.360 nan 0.000 0.449 212 F N 1.649 121.297 119.950 -0.504 0.000 2.043 212 F HA -0.253 4.278 4.527 0.007 0.000 0.297 212 F C 1.979 177.550 175.800 -0.382 0.000 1.121 212 F CA 1.628 59.001 58.000 -1.046 0.000 1.199 212 F CB -0.648 38.001 39.000 -0.586 0.000 0.968 212 F HN 0.013 nan 8.300 nan 0.000 0.478 213 L N -0.034 120.921 121.223 -0.446 0.000 2.079 213 L HA -0.234 4.112 4.340 0.010 0.000 0.210 213 L C 2.217 178.968 176.870 -0.198 0.000 1.081 213 L CA 1.894 56.509 54.840 -0.376 0.000 0.752 213 L CB -0.771 41.251 42.059 -0.061 0.000 0.896 213 L HN 0.255 nan 8.230 nan 0.000 0.433 214 D N -0.925 119.416 120.400 -0.099 0.000 2.097 214 D HA -0.261 4.385 4.640 0.010 0.000 0.197 214 D C 2.017 178.293 176.300 -0.041 0.000 0.984 214 D CA 1.116 55.134 54.000 0.029 0.000 0.826 214 D CB -0.097 40.821 40.800 0.197 0.000 0.973 214 D HN 0.275 nan 8.370 nan 0.000 0.460 215 Y N -0.682 119.335 120.300 -0.472 0.000 2.165 215 Y HA -0.171 4.384 4.550 0.008 0.000 0.286 215 Y C 1.707 177.328 175.900 -0.465 0.000 1.155 215 Y CA 1.772 59.452 58.100 -0.699 0.000 1.164 215 Y CB -0.487 37.435 38.460 -0.898 0.000 0.978 215 Y HN 0.084 nan 8.280 nan 0.000 0.513 216 W N -0.049 121.163 121.300 -0.146 0.000 2.658 216 W HA 0.091 4.762 4.660 0.018 0.000 0.263 216 W C 2.253 178.662 176.519 -0.182 0.000 1.274 216 W CA 0.497 57.696 57.345 -0.244 0.000 1.343 216 W CB -0.051 29.156 29.460 -0.422 0.000 1.106 216 W HN -0.201 nan 8.180 nan 0.000 0.615 217 R N 0.200 120.709 120.500 0.015 0.000 2.276 217 R HA 0.014 4.360 4.340 0.010 0.000 0.203 217 R C 0.917 177.236 176.300 0.031 0.000 1.017 217 R CA 0.724 56.836 56.100 0.020 0.000 1.010 217 R CB -0.180 30.120 30.300 0.001 0.000 0.900 217 R HN 0.242 nan 8.270 nan 0.000 0.469 218 N N -0.849 117.847 118.700 -0.006 0.000 2.159 218 N HA -0.039 4.707 4.740 0.010 0.000 0.217 218 N C -0.829 174.513 175.510 -0.280 0.000 1.223 218 N CA -0.113 52.902 53.050 -0.059 0.000 0.896 218 N CB 0.695 39.202 38.487 0.033 0.000 1.064 218 N HN 0.061 nan 8.380 nan 0.000 0.518 219 Y N 3.266 123.277 120.300 -0.482 0.000 2.544 219 Y HA -0.020 4.536 4.550 0.010 0.000 0.330 219 Y C 0.547 176.158 175.900 -0.480 0.000 1.136 219 Y CA 0.133 57.773 58.100 -0.766 0.000 1.417 219 Y CB 0.335 38.269 38.460 -0.877 0.000 1.229 219 Y HN -0.092 nan 8.280 nan 0.000 0.532 220 E N 5.680 125.386 120.200 -0.824 0.000 2.373 220 E HA 0.029 4.385 4.350 0.010 0.000 0.267 220 E C 0.964 177.336 176.600 -0.380 0.000 1.032 220 E CA -0.101 56.000 56.400 -0.498 0.000 0.889 220 E CB 0.932 30.333 29.700 -0.498 0.000 0.984 220 E HN 0.795 nan 8.360 nan 0.000 0.425 221 R N 0.974 121.435 120.500 -0.065 0.000 2.105 221 R HA -0.094 4.252 4.340 0.010 0.000 0.239 221 R C 0.734 177.044 176.300 0.016 0.000 1.135 221 R CA 1.583 57.746 56.100 0.104 0.000 0.967 221 R CB 0.117 30.461 30.300 0.074 0.000 0.861 221 R HN 0.624 nan 8.270 nan 0.000 0.442 222 T N -4.269 110.228 114.554 -0.095 0.000 2.912 222 T HA 0.202 4.558 4.350 0.010 0.000 0.288 222 T C 0.634 175.236 174.700 -0.164 0.000 1.030 222 T CA -0.738 61.309 62.100 -0.089 0.000 1.020 222 T CB 1.843 70.677 68.868 -0.057 0.000 1.056 222 T HN -0.082 nan 8.240 nan 0.000 0.480 223 S N 0.594 116.225 115.700 -0.114 0.000 2.419 223 S HA -0.129 4.347 4.470 0.010 0.000 0.235 223 S C 2.589 177.114 174.600 -0.126 0.000 1.019 223 S CA 2.263 60.389 58.200 -0.124 0.000 0.982 223 S CB -0.965 62.200 63.200 -0.058 0.000 0.789 223 S HN 0.890 nan 8.310 nan 0.000 0.490 224 Q N 0.578 120.318 119.800 -0.100 0.000 2.079 224 Q HA 0.098 4.444 4.340 0.010 0.000 0.200 224 Q C 2.187 178.119 176.000 -0.113 0.000 0.974 224 Q CA 1.647 57.398 55.803 -0.086 0.000 0.840 224 Q CB -0.888 27.814 28.738 -0.061 0.000 0.898 224 Q HN 0.727 nan 8.270 nan 0.000 0.430 225 L N -0.619 120.516 121.223 -0.147 0.000 2.131 225 L HA -0.042 4.304 4.340 0.010 0.000 0.206 225 L C 2.902 179.612 176.870 -0.267 0.000 1.087 225 L CA 0.945 55.678 54.840 -0.178 0.000 0.767 225 L CB -0.210 41.740 42.059 -0.181 0.000 0.917 225 L HN 0.353 nan 8.230 nan 0.000 0.441 226 R N 0.222 120.514 120.500 -0.347 0.000 2.115 226 R HA -0.145 4.201 4.340 0.010 0.000 0.230 226 R C 2.312 178.426 176.300 -0.310 0.000 1.111 226 R CA 1.435 57.249 56.100 -0.477 0.000 0.976 226 R CB -0.923 29.037 30.300 -0.566 0.000 0.870 226 R HN 0.562 nan 8.270 nan 0.000 0.445 227 N N 1.053 119.635 118.700 -0.197 0.000 2.364 227 N HA -0.191 4.554 4.740 0.010 0.000 0.183 227 N C 1.533 176.988 175.510 -0.092 0.000 1.022 227 N CA 1.790 54.770 53.050 -0.116 0.000 0.883 227 N CB -0.947 37.492 38.487 -0.079 0.000 0.965 227 N HN 0.612 nan 8.380 nan 0.000 0.438 228 D N -0.637 119.694 120.400 -0.115 0.000 2.262 228 D HA 0.123 4.769 4.640 0.010 0.000 0.212 228 D C 1.877 178.137 176.300 -0.066 0.000 0.964 228 D CA 1.147 55.106 54.000 -0.068 0.000 0.875 228 D CB -0.082 40.679 40.800 -0.065 0.000 0.996 228 D HN 0.630 nan 8.370 nan 0.000 0.497 229 K N -1.519 118.762 120.400 -0.198 0.000 2.564 229 K HA 0.389 4.715 4.320 0.010 0.000 0.204 229 K C -0.477 175.958 176.600 -0.275 0.000 1.073 229 K CA 0.355 56.452 56.287 -0.317 0.000 1.137 229 K CB 0.295 32.412 32.500 -0.638 0.000 1.490 229 K HN 0.533 nan 8.250 nan 0.000 0.466 230 Y N -1.605 118.444 120.300 -0.419 0.000 2.544 230 Y HA 0.471 5.026 4.550 0.009 0.000 0.342 230 Y C -0.545 175.188 175.900 -0.278 0.000 1.062 230 Y CA -1.147 56.780 58.100 -0.289 0.000 1.023 230 Y CB 1.039 39.332 38.460 -0.278 0.000 1.308 230 Y HN 0.153 nan 8.280 nan 0.000 0.457 231 N N 1.500 120.213 118.700 0.022 0.000 2.184 231 N HA 0.095 4.841 4.740 0.010 0.000 0.206 231 N C -1.049 174.594 175.510 0.222 0.000 1.151 231 N CA 0.250 53.312 53.050 0.019 0.000 0.878 231 N CB 0.197 38.686 38.487 0.003 0.000 1.014 231 N HN 0.928 nan 8.380 nan 0.000 0.512 232 N N -1.535 117.374 118.700 0.348 0.000 3.179 232 N HA 0.095 4.841 4.740 0.010 0.000 0.250 232 N C 0.319 176.073 175.510 0.407 0.000 1.507 232 N CA -0.708 52.556 53.050 0.356 0.000 0.883 232 N CB 0.517 39.108 38.487 0.173 0.000 1.435 232 N HN -0.242 nan 8.380 nan 0.000 0.532 233 I N 0.426 121.088 120.570 0.153 0.000 2.208 233 I HA -0.172 4.004 4.170 0.010 0.000 0.245 233 I C 1.570 177.784 176.117 0.162 0.000 1.097 233 I CA 1.836 63.178 61.300 0.070 0.000 1.363 233 I CB -0.684 37.178 38.000 -0.231 0.000 1.051 233 I HN 0.621 nan 8.210 nan 0.000 0.413 234 S N 0.502 116.262 115.700 0.101 0.000 2.353 234 S HA -0.249 4.226 4.470 0.010 0.000 0.222 234 S C 1.822 176.486 174.600 0.108 0.000 1.035 234 S CA 1.906 60.154 58.200 0.081 0.000 1.025 234 S CB -0.585 62.646 63.200 0.052 0.000 0.902 234 S HN 0.601 nan 8.310 nan 0.000 0.440 235 E N -0.180 120.107 120.200 0.145 0.000 2.204 235 E HA -0.162 4.194 4.350 0.010 0.000 0.194 235 E C 1.834 178.537 176.600 0.172 0.000 0.989 235 E CA 1.006 57.504 56.400 0.163 0.000 0.824 235 E CB -0.248 29.562 29.700 0.183 0.000 0.756 235 E HN 0.676 nan 8.360 nan 0.000 0.477 236 Y N 2.097 122.397 120.300 0.001 0.000 2.114 236 Y HA -0.180 4.377 4.550 0.012 0.000 0.284 236 Y C 2.111 178.042 175.900 0.051 0.000 1.143 236 Y CA 1.610 59.527 58.100 -0.304 0.000 1.135 236 Y CB -0.110 38.145 38.460 -0.343 0.000 0.980 236 Y HN -0.215 nan 8.280 nan 0.000 0.499 237 R N 0.202 120.639 120.500 -0.105 0.000 2.105 237 R HA -0.185 4.161 4.340 0.010 0.000 0.239 237 R C 1.880 178.150 176.300 -0.050 0.000 1.135 237 R CA 1.495 57.520 56.100 -0.125 0.000 0.967 237 R CB -0.421 29.905 30.300 0.045 0.000 0.861 237 R HN 0.411 nan 8.270 nan 0.000 0.442 238 N N -0.079 118.633 118.700 0.021 0.000 2.142 238 N HA -0.186 4.560 4.740 0.010 0.000 0.186 238 N C 1.244 176.826 175.510 0.119 0.000 1.023 238 N CA 0.951 54.038 53.050 0.062 0.000 0.852 238 N CB -0.408 38.120 38.487 0.067 0.000 0.998 238 N HN 0.318 nan 8.380 nan 0.000 0.424 239 W N 1.917 123.153 121.300 -0.107 0.000 2.338 239 W HA -0.060 4.607 4.660 0.012 0.000 0.304 239 W C 1.751 178.182 176.519 -0.147 0.000 1.212 239 W CA 0.941 58.226 57.345 -0.099 0.000 1.264 239 W CB -0.175 29.223 29.460 -0.104 0.000 1.142 239 W HN -0.094 nan 8.180 nan 0.000 0.512 240 I N -0.257 120.199 120.570 -0.190 0.000 2.163 240 I HA -0.307 3.868 4.170 0.010 0.000 0.240 240 I C 2.261 178.260 176.117 -0.198 0.000 1.081 240 I CA 1.636 62.739 61.300 -0.329 0.000 1.353 240 I CB -1.910 35.892 38.000 -0.329 0.000 1.054 240 I HN 0.076 nan 8.210 nan 0.000 0.407 241 Y N 2.173 122.360 120.300 -0.189 0.000 2.181 241 Y HA -0.377 4.179 4.550 0.010 0.000 0.284 241 Y C 2.730 178.543 175.900 -0.145 0.000 1.179 241 Y CA 3.221 61.241 58.100 -0.133 0.000 1.179 241 Y CB -0.396 38.015 38.460 -0.082 0.000 0.973 241 Y HN 0.209 nan 8.280 nan 0.000 0.519 242 R N 0.387 120.845 120.500 -0.070 0.000 2.275 242 R HA 0.366 4.712 4.340 0.010 0.000 0.199 242 R C 1.659 177.808 176.300 -0.251 0.000 0.989 242 R CA 1.123 57.141 56.100 -0.138 0.000 1.016 242 R CB -1.285 28.982 30.300 -0.055 0.000 0.918 242 R HN 0.842 nan 8.270 nan 0.000 0.473 243 G N 0.196 108.788 108.800 -0.347 0.000 2.181 243 G HA2 -0.163 3.803 3.960 0.010 0.000 0.152 243 G HA3 -0.163 3.803 3.960 0.010 0.000 0.152 243 G C 0.142 174.730 174.900 -0.519 0.000 1.026 243 G CA -0.141 44.745 45.100 -0.357 0.000 0.699 243 G HN 0.716 nan 8.290 nan 0.000 0.497 244 R N -2.188 117.757 120.500 -0.925 0.000 3.209 244 R HA 0.039 4.385 4.340 0.010 0.000 0.252 244 R C 0.469 176.195 176.300 -0.958 0.000 0.958 244 R CA 2.074 57.113 56.100 -1.768 0.000 0.651 244 R CB -2.351 27.166 30.300 -1.305 0.000 1.142 244 R HN 2.046 nan 8.270 nan 0.000 0.441 245 K N 0.000 119.979 120.400 -0.702 0.000 2.780 245 K HA 0.000 4.326 4.320 0.010 0.000 0.191 245 K CA 0.000 56.204 56.287 -0.139 0.000 0.838 245 K CB 0.000 32.435 32.500 -0.109 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543