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_B 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 0.000 174.659 174.600 0.099 0.000 1.055 2 S CA 0.000 58.302 58.200 0.170 0.000 1.107 2 S CB 0.000 63.259 63.200 0.098 0.000 0.593 3 L N 1.429 122.645 121.223 -0.012 0.000 2.013 3 L HA 0.033 4.372 4.340 -0.001 0.000 0.212 3 L C 2.551 179.271 176.870 -0.248 0.000 1.073 3 L CA 2.471 56.998 54.840 -0.522 0.000 0.753 3 L CB -0.753 41.177 42.059 -0.215 0.000 0.890 3 L HN 0.900 nan 8.230 nan 0.000 0.432 4 R N -0.343 120.133 120.500 -0.040 0.000 2.083 4 R HA -0.173 4.167 4.340 -0.001 0.000 0.237 4 R C 2.363 178.493 176.300 -0.282 0.000 1.137 4 R CA 1.936 57.885 56.100 -0.252 0.000 0.951 4 R CB -0.437 29.639 30.300 -0.373 0.000 0.851 4 R HN 0.748 nan 8.270 nan 0.000 0.434 5 S N -0.416 115.182 115.700 -0.170 0.000 2.406 5 S HA -0.086 4.384 4.470 -0.001 0.000 0.228 5 S C 1.362 175.874 174.600 -0.145 0.000 1.020 5 S CA 1.312 59.421 58.200 -0.153 0.000 0.965 5 S CB -0.061 63.095 63.200 -0.073 0.000 0.798 5 S HN 0.311 nan 8.310 nan 0.000 0.488 6 D N 0.952 121.284 120.400 -0.114 0.000 2.183 6 D HA 0.083 4.723 4.640 -0.001 0.000 0.203 6 D C 1.755 177.964 176.300 -0.151 0.000 0.969 6 D CA 0.425 54.376 54.000 -0.082 0.000 0.842 6 D CB -0.253 40.557 40.800 0.017 0.000 0.957 6 D HN 0.265 nan 8.370 nan 0.000 0.484 7 L N 0.631 121.728 121.223 -0.211 0.000 1.988 7 L HA -0.043 4.296 4.340 -0.001 0.000 0.207 7 L C 1.931 178.632 176.870 -0.281 0.000 1.071 7 L CA 1.488 56.198 54.840 -0.216 0.000 0.744 7 L CB -0.752 41.194 42.059 -0.188 0.000 0.893 7 L HN 0.072 nan 8.230 nan 0.000 0.433 8 I N 0.045 120.389 120.570 -0.377 0.000 2.151 8 I HA -0.367 3.803 4.170 -0.001 0.000 0.243 8 I C 2.141 177.818 176.117 -0.733 0.000 1.080 8 I CA 1.480 62.423 61.300 -0.594 0.000 1.339 8 I CB -0.686 36.953 38.000 -0.602 0.000 1.039 8 I HN 0.385 nan 8.210 nan 0.000 0.409 9 N N 1.112 119.562 118.700 -0.417 0.000 2.120 9 N HA -0.114 4.626 4.740 -0.001 0.000 0.188 9 N C 1.931 177.376 175.510 -0.109 0.000 1.024 9 N CA 1.691 54.612 53.050 -0.214 0.000 0.852 9 N CB -0.458 37.982 38.487 -0.078 0.000 1.003 9 N HN 0.387 nan 8.380 nan 0.000 0.424 10 A N 1.144 123.890 122.820 -0.124 0.000 1.933 10 A HA -0.047 4.273 4.320 -0.001 0.000 0.218 10 A C 2.373 179.912 177.584 -0.074 0.000 1.175 10 A CA 0.867 52.856 52.037 -0.079 0.000 0.628 10 A CB -0.647 18.298 19.000 -0.092 0.000 0.814 10 A HN 0.200 nan 8.150 nan 0.000 0.444 11 L N -1.830 119.317 121.223 -0.127 0.000 1.976 11 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 11 L C 2.631 179.557 176.870 0.094 0.000 1.071 11 L CA 1.415 56.212 54.840 -0.070 0.000 0.746 11 L CB -0.879 41.078 42.059 -0.169 0.000 0.890 11 L HN 0.381 nan 8.230 nan 0.000 0.432 12 Y N 0.820 121.109 120.300 -0.019 0.000 2.069 12 Y HA -0.341 4.209 4.550 -0.001 0.000 0.278 12 Y C 2.920 178.840 175.900 0.035 0.000 1.175 12 Y CA 1.299 59.406 58.100 0.012 0.000 1.134 12 Y CB -1.615 36.852 38.460 0.012 0.000 0.965 12 Y HN 0.405 nan 8.280 nan 0.000 0.498 13 D N -0.616 119.903 120.400 0.198 0.000 2.144 13 D HA -0.150 4.490 4.640 -0.001 0.000 0.199 13 D C 2.129 178.494 176.300 0.108 0.000 0.984 13 D CA 1.511 55.585 54.000 0.124 0.000 0.834 13 D CB -0.679 40.168 40.800 0.078 0.000 0.955 13 D HN 0.340 nan 8.370 nan 0.000 0.465 14 E N 0.270 120.519 120.200 0.081 0.000 2.047 14 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 14 E C 2.152 178.918 176.600 0.278 0.000 0.987 14 E CA 0.967 57.401 56.400 0.057 0.000 0.799 14 E CB -0.597 28.988 29.700 -0.192 0.000 0.752 14 E HN 0.693 nan 8.360 nan 0.000 0.449 15 N N -0.577 118.342 118.700 0.365 0.000 2.272 15 N HA -0.210 4.530 4.740 -0.001 0.000 0.185 15 N C 2.176 177.836 175.510 0.250 0.000 1.014 15 N CA 1.529 54.845 53.050 0.443 0.000 0.870 15 N CB -0.137 38.558 38.487 0.347 0.000 0.975 15 N HN 0.524 nan 8.380 nan 0.000 0.433 16 Q N 0.978 120.890 119.800 0.187 0.000 2.212 16 Q HA 0.005 4.344 4.340 -0.001 0.000 0.199 16 Q C 2.115 178.186 176.000 0.119 0.000 0.950 16 Q CA 1.518 57.395 55.803 0.123 0.000 0.863 16 Q CB -0.747 28.044 28.738 0.090 0.000 0.944 16 Q HN 0.570 nan 8.270 nan 0.000 0.465 17 K N -1.457 119.026 120.400 0.138 0.000 2.379 17 K HA 0.506 4.825 4.320 -0.001 0.000 0.194 17 K C 0.651 177.339 176.600 0.147 0.000 1.031 17 K CA 0.873 57.230 56.287 0.117 0.000 1.037 17 K CB -0.509 32.047 32.500 0.093 0.000 0.824 17 K HN 1.180 nan 8.250 nan 0.000 0.516 18 Y N 0.315 120.752 120.300 0.227 0.000 2.477 18 Y HA 0.598 5.147 4.550 -0.001 0.000 0.347 18 Y C -1.689 174.318 175.900 0.177 0.000 0.981 18 Y CA -1.918 56.332 58.100 0.250 0.000 1.033 18 Y CB 1.302 40.011 38.460 0.416 0.000 1.245 18 Y HN 0.242 nan 8.280 nan 0.000 0.455 19 D N 2.698 123.163 120.400 0.109 0.000 2.471 19 D HA 0.433 5.073 4.640 -0.001 0.000 0.245 19 D C -0.682 175.649 176.300 0.052 0.000 1.116 19 D CA -0.306 53.749 54.000 0.092 0.000 0.853 19 D CB 2.581 43.434 40.800 0.089 0.000 1.123 19 D HN 0.448 nan 8.370 nan 0.000 0.540 20 V N 1.654 121.546 119.914 -0.036 0.000 2.585 20 V HA -0.009 4.111 4.120 -0.001 0.000 0.296 20 V C 1.521 177.640 176.094 0.041 0.000 1.035 20 V CA -0.110 62.163 62.300 -0.045 0.000 1.084 20 V CB 0.821 32.531 31.823 -0.189 0.000 0.953 20 V HN 0.889 nan 8.190 nan 0.000 0.483 21 C N 1.704 121.006 119.300 0.003 0.000 3.785 21 C HA 0.777 5.236 4.460 -0.001 0.000 0.312 21 C C 0.669 175.635 174.990 -0.040 0.000 1.566 21 C CA 0.021 59.024 59.018 -0.026 0.000 1.837 21 C CB -0.786 26.910 27.740 -0.072 0.000 2.826 21 C HN 1.230 nan 8.230 nan 0.000 0.667 22 G N 1.213 110.002 108.800 -0.017 0.000 2.313 22 G HA2 0.445 4.404 3.960 -0.001 0.000 0.296 22 G HA3 0.445 4.404 3.960 -0.001 0.000 0.296 22 G C -1.453 173.468 174.900 0.035 0.000 1.356 22 G CA -0.279 44.825 45.100 0.007 0.000 0.833 22 G HN 0.872 nan 8.290 nan 0.000 0.552 23 I N -1.427 119.195 120.570 0.086 0.000 2.498 23 I HA 0.865 5.035 4.170 -0.001 0.000 0.301 23 I C -0.512 175.701 176.117 0.161 0.000 0.984 23 I CA -1.112 60.251 61.300 0.105 0.000 1.204 23 I CB 1.939 39.994 38.000 0.091 0.000 1.362 23 I HN 0.515 nan 8.210 nan 0.000 0.471 24 I N 3.600 124.246 120.570 0.126 0.000 2.569 24 I HA 0.426 4.596 4.170 -0.001 0.000 0.296 24 I C 0.083 176.281 176.117 0.136 0.000 1.028 24 I CA -0.157 61.219 61.300 0.126 0.000 1.082 24 I CB 2.126 40.172 38.000 0.076 0.000 1.264 24 I HN 0.908 nan 8.210 nan 0.000 0.429 25 S N 4.937 120.734 115.700 0.162 0.000 2.651 25 S HA 0.581 5.050 4.470 -0.001 0.000 0.291 25 S C 0.940 175.590 174.600 0.084 0.000 1.141 25 S CA -0.204 58.078 58.200 0.136 0.000 1.027 25 S CB 1.728 65.052 63.200 0.207 0.000 1.043 25 S HN 0.783 nan 8.310 nan 0.000 0.530 26 A N 0.791 123.647 122.820 0.061 0.000 1.978 26 A HA -0.102 4.218 4.320 -0.001 0.000 0.220 26 A C 1.605 179.215 177.584 0.042 0.000 1.170 26 A CA 1.639 53.703 52.037 0.044 0.000 0.636 26 A CB -0.926 18.094 19.000 0.034 0.000 0.810 26 A HN 0.858 nan 8.150 nan 0.000 0.448 27 E N -1.248 118.982 120.200 0.050 0.000 2.512 27 E HA 0.312 4.662 4.350 -0.001 0.000 0.195 27 E C 1.232 177.854 176.600 0.037 0.000 1.083 27 E CA 0.702 57.127 56.400 0.041 0.000 0.873 27 E CB -0.297 29.430 29.700 0.044 0.000 0.897 27 E HN 0.756 nan 8.360 nan 0.000 0.514 28 G N 0.887 109.712 108.800 0.042 0.000 2.176 28 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.253 28 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.253 28 G C 0.342 175.249 174.900 0.012 0.000 0.979 28 G CA 0.290 45.407 45.100 0.029 0.000 0.641 28 G HN 0.292 nan 8.290 nan 0.000 0.530 29 K N 0.432 120.839 120.400 0.011 0.000 2.249 29 K HA 0.637 4.957 4.320 -0.001 0.000 0.280 29 K C 0.040 176.541 176.600 -0.165 0.000 1.033 29 K CA -0.577 55.654 56.287 -0.093 0.000 0.946 29 K CB 0.285 32.731 32.500 -0.090 0.000 1.005 29 K HN 0.238 nan 8.250 nan 0.000 0.469 30 I N 4.878 125.280 120.570 -0.280 0.000 2.389 30 I HA 0.203 4.373 4.170 -0.001 0.000 0.288 30 I C -1.123 174.767 176.117 -0.378 0.000 0.999 30 I CA -0.970 60.205 61.300 -0.208 0.000 1.129 30 I CB 1.009 38.999 38.000 -0.018 0.000 1.288 30 I HN 0.501 nan 8.210 nan 0.000 0.444 31 Y N 7.448 127.789 120.300 0.068 0.000 2.353 31 Y HA 0.401 4.950 4.550 -0.001 0.000 0.340 31 Y C -2.105 173.824 175.900 0.049 0.000 0.972 31 Y CA -2.859 55.279 58.100 0.063 0.000 1.157 31 Y CB 0.453 38.929 38.460 0.026 0.000 1.157 31 Y HN 0.367 nan 8.280 nan 0.000 0.495 32 P HA 0.120 nan 4.420 nan 0.000 0.274 32 P C -0.516 176.815 177.300 0.052 0.000 1.260 32 P CA -0.264 62.876 63.100 0.067 0.000 0.793 32 P CB 1.351 33.086 31.700 0.057 0.000 1.048 33 L N -0.169 121.055 121.223 0.003 0.000 2.399 33 L HA 0.512 4.852 4.340 -0.001 0.000 0.266 33 L C 1.481 178.335 176.870 -0.027 0.000 1.114 33 L CA -0.575 54.249 54.840 -0.027 0.000 0.804 33 L CB 0.291 42.313 42.059 -0.062 0.000 1.146 33 L HN 0.425 nan 8.230 nan 0.000 0.451 34 G N -0.514 108.256 108.800 -0.050 0.000 2.547 34 G HA2 0.437 4.397 3.960 -0.001 0.000 0.291 34 G HA3 0.437 4.397 3.960 -0.001 0.000 0.291 34 G C 0.529 175.394 174.900 -0.059 0.000 1.211 34 G CA 0.197 45.271 45.100 -0.044 0.000 0.950 34 G HN 0.818 nan 8.290 nan 0.000 0.504 35 S N -0.787 114.893 115.700 -0.034 0.000 2.540 35 S HA 0.243 4.713 4.470 -0.001 0.000 0.218 35 S C 0.844 175.448 174.600 0.007 0.000 0.977 35 S CA 0.216 58.415 58.200 -0.003 0.000 0.918 35 S CB -0.215 63.005 63.200 0.033 0.000 0.806 35 S HN 0.720 nan 8.310 nan 0.000 0.496 36 D N -0.433 119.941 120.400 -0.043 0.000 2.432 36 D HA 0.233 4.873 4.640 -0.001 0.000 0.258 36 D C 0.429 176.704 176.300 -0.041 0.000 1.146 36 D CA -0.175 53.811 54.000 -0.023 0.000 1.015 36 D CB 0.156 40.930 40.800 -0.043 0.000 1.107 36 D HN -0.107 nan 8.370 nan 0.000 0.529 37 T N -0.876 113.710 114.554 0.053 0.000 3.023 37 T HA -0.093 4.256 4.350 -0.001 0.000 0.266 37 T C 1.533 176.215 174.700 -0.030 0.000 1.093 37 T CA 0.803 62.944 62.100 0.069 0.000 1.129 37 T CB -0.088 68.921 68.868 0.234 0.000 0.899 37 T HN 0.489 nan 8.240 nan 0.000 0.491 38 K N 0.995 121.374 120.400 -0.035 0.000 2.362 38 K HA -0.002 4.318 4.320 -0.001 0.000 0.200 38 K C 1.714 178.256 176.600 -0.096 0.000 1.046 38 K CA 0.619 56.879 56.287 -0.046 0.000 0.952 38 K CB 0.022 32.503 32.500 -0.032 0.000 0.753 38 K HN 0.164 nan 8.250 nan 0.000 0.466 39 V N 0.713 120.538 119.914 -0.149 0.000 2.403 39 V HA -0.100 4.019 4.120 -0.001 0.000 0.239 39 V C 2.051 177.934 176.094 -0.351 0.000 1.041 39 V CA 0.855 63.032 62.300 -0.204 0.000 1.051 39 V CB -0.162 31.549 31.823 -0.187 0.000 0.704 39 V HN 0.239 nan 8.190 nan 0.000 0.472 40 L N 1.015 121.932 121.223 -0.510 0.000 2.131 40 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 40 L C 2.745 179.126 176.870 -0.815 0.000 1.092 40 L CA 1.784 56.041 54.840 -0.972 0.000 0.759 40 L CB -0.694 40.595 42.059 -1.284 0.000 0.903 40 L HN 0.556 nan 8.230 nan 0.000 0.435 41 S N -1.436 114.072 115.700 -0.321 0.000 2.348 41 S HA -0.208 4.262 4.470 -0.001 0.000 0.221 41 S C 1.973 176.505 174.600 -0.114 0.000 1.033 41 S CA 1.744 59.895 58.200 -0.081 0.000 1.010 41 S CB -0.935 62.285 63.200 0.033 0.000 0.891 41 S HN 0.316 nan 8.310 nan 0.000 0.442 42 T N 2.784 117.254 114.554 -0.140 0.000 2.759 42 T HA 0.030 4.380 4.350 -0.001 0.000 0.269 42 T C 1.717 176.329 174.700 -0.146 0.000 1.042 42 T CA 1.429 63.466 62.100 -0.104 0.000 1.140 42 T CB -0.386 68.423 68.868 -0.099 0.000 0.864 42 T HN 0.298 nan 8.240 nan 0.000 0.455 43 I N 0.351 120.733 120.570 -0.314 0.000 2.353 43 I HA -0.031 4.139 4.170 -0.001 0.000 0.248 43 I C 1.949 177.905 176.117 -0.268 0.000 1.119 43 I CA 1.289 62.375 61.300 -0.357 0.000 1.417 43 I CB -1.118 36.530 38.000 -0.587 0.000 1.078 43 I HN 0.208 nan 8.210 nan 0.000 0.421 44 F N 1.401 121.150 119.950 -0.336 0.000 2.325 44 F HA -0.102 4.424 4.527 -0.001 0.000 0.299 44 F C 2.552 178.213 175.800 -0.231 0.000 1.090 44 F CA 0.862 58.534 58.000 -0.547 0.000 1.392 44 F CB -0.987 37.430 39.000 -0.971 0.000 1.053 44 F HN 0.132 nan 8.300 nan 0.000 0.521 45 E N 0.955 121.206 120.200 0.085 0.000 2.051 45 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 45 E C 2.052 178.763 176.600 0.186 0.000 0.991 45 E CA 1.486 57.979 56.400 0.156 0.000 0.799 45 E CB -0.505 29.257 29.700 0.103 0.000 0.748 45 E HN 0.407 nan 8.360 nan 0.000 0.449 46 L N -0.332 120.970 121.223 0.132 0.000 2.093 46 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 46 L C 2.324 179.310 176.870 0.192 0.000 1.085 46 L CA 0.803 55.731 54.840 0.146 0.000 0.755 46 L CB -0.498 41.615 42.059 0.090 0.000 0.904 46 L HN 0.187 nan 8.230 nan 0.000 0.435 47 F N 1.008 120.975 119.950 0.029 0.000 2.095 47 F HA -0.265 4.261 4.527 -0.001 0.000 0.298 47 F C 2.606 178.440 175.800 0.058 0.000 1.104 47 F CA 1.812 59.832 58.000 0.034 0.000 1.232 47 F CB -0.304 38.705 39.000 0.015 0.000 0.987 47 F HN -0.049 nan 8.300 nan 0.000 0.475 48 S N 0.271 116.067 115.700 0.160 0.000 2.402 48 S HA -0.133 4.337 4.470 -0.001 0.000 0.229 48 S C 1.887 176.452 174.600 -0.060 0.000 1.021 48 S CA 0.874 59.110 58.200 0.060 0.000 0.974 48 S CB -0.292 63.035 63.200 0.212 0.000 0.800 48 S HN 0.374 nan 8.310 nan 0.000 0.484 49 R N 1.524 122.064 120.500 0.067 0.000 2.143 49 R HA -0.144 4.195 4.340 -0.001 0.000 0.239 49 R C -0.636 175.612 176.300 -0.086 0.000 1.126 49 R CA 1.985 58.138 56.100 0.089 0.000 0.927 49 R CB -1.928 28.562 30.300 0.317 0.000 0.860 49 R HN 0.403 nan 8.270 nan 0.000 0.433 50 P HA -0.092 nan 4.420 nan 0.000 0.226 50 P C 1.007 178.234 177.300 -0.122 0.000 1.153 50 P CA 1.220 64.278 63.100 -0.070 0.000 0.777 50 P CB 0.012 31.682 31.700 -0.049 0.000 0.794 51 I N -0.510 119.956 120.570 -0.174 0.000 2.339 51 I HA -0.084 4.086 4.170 -0.001 0.000 0.245 51 I C 2.713 178.720 176.117 -0.183 0.000 1.096 51 I CA 0.599 61.794 61.300 -0.176 0.000 1.408 51 I CB -1.434 36.446 38.000 -0.200 0.000 1.092 51 I HN -0.093 nan 8.210 nan 0.000 0.423 52 I N 1.552 121.963 120.570 -0.264 0.000 2.163 52 I HA -0.349 3.821 4.170 -0.001 0.000 0.243 52 I C 2.457 178.415 176.117 -0.264 0.000 1.085 52 I CA 1.949 63.048 61.300 -0.334 0.000 1.347 52 I CB -0.474 37.128 38.000 -0.663 0.000 1.044 52 I HN 0.357 nan 8.210 nan 0.000 0.408 53 N N 1.371 119.930 118.700 -0.236 0.000 2.043 53 N HA -0.282 4.457 4.740 -0.001 0.000 0.193 53 N C 1.927 177.402 175.510 -0.058 0.000 1.037 53 N CA 1.844 54.830 53.050 -0.107 0.000 0.851 53 N CB -0.188 38.273 38.487 -0.043 0.000 1.027 53 N HN 0.149 nan 8.380 nan 0.000 0.422 54 K N 0.080 120.445 120.400 -0.059 0.000 2.001 54 K HA -0.161 4.158 4.320 -0.001 0.000 0.214 54 K C 1.821 178.420 176.600 -0.001 0.000 1.050 54 K CA 1.754 58.025 56.287 -0.026 0.000 0.934 54 K CB -0.250 32.228 32.500 -0.037 0.000 0.718 54 K HN 0.232 nan 8.250 nan 0.000 0.443 55 I N 1.398 121.950 120.570 -0.031 0.000 2.264 55 I HA -0.212 3.958 4.170 -0.001 0.000 0.248 55 I C 2.593 178.735 176.117 0.042 0.000 1.111 55 I CA 1.471 62.771 61.300 0.001 0.000 1.382 55 I CB -1.702 36.240 38.000 -0.097 0.000 1.060 55 I HN 0.292 nan 8.210 nan 0.000 0.418 56 A N 1.495 124.305 122.820 -0.017 0.000 1.898 56 A HA -0.205 4.115 4.320 -0.001 0.000 0.216 56 A C 2.154 179.841 177.584 0.171 0.000 1.181 56 A CA 1.755 53.814 52.037 0.036 0.000 0.620 56 A CB -0.555 18.422 19.000 -0.039 0.000 0.819 56 A HN 0.566 nan 8.150 nan 0.000 0.442 57 E N 0.336 120.594 120.200 0.097 0.000 2.107 57 E HA -0.014 4.336 4.350 -0.001 0.000 0.191 57 E C 1.899 178.555 176.600 0.094 0.000 0.982 57 E CA 1.660 58.109 56.400 0.081 0.000 0.809 57 E CB -0.761 28.961 29.700 0.038 0.000 0.756 57 E HN 0.444 nan 8.360 nan 0.000 0.459 58 K N 1.502 121.973 120.400 0.118 0.000 2.103 58 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 58 K C 1.822 178.462 176.600 0.067 0.000 1.048 58 K CA 1.880 58.222 56.287 0.092 0.000 0.930 58 K CB -1.442 31.138 32.500 0.133 0.000 0.716 58 K HN 0.539 nan 8.250 nan 0.000 0.444 59 H N -0.772 118.353 119.070 0.090 0.000 2.555 59 H HA 0.263 4.819 4.556 -0.001 0.000 0.283 59 H C 0.917 176.304 175.328 0.097 0.000 1.037 59 H CA 0.040 56.176 56.048 0.146 0.000 1.169 59 H CB -0.128 29.805 29.762 0.285 0.000 1.375 59 H HN 0.639 nan 8.280 nan 0.000 0.582 60 G N 1.314 110.178 108.800 0.107 0.000 2.359 60 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.298 60 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.298 60 G C -0.866 173.966 174.900 -0.113 0.000 1.030 60 G CA 0.088 45.170 45.100 -0.030 0.000 1.149 60 G HN 0.427 nan 8.290 nan 0.000 0.512 61 Y N -1.170 119.102 120.300 -0.047 0.000 2.442 61 Y HA 0.586 5.136 4.550 -0.001 0.000 0.344 61 Y C 0.851 176.659 175.900 -0.152 0.000 0.976 61 Y CA -1.135 56.902 58.100 -0.106 0.000 1.040 61 Y CB 1.458 39.881 38.460 -0.061 0.000 1.228 61 Y HN 0.243 nan 8.280 nan 0.000 0.451 62 I N 3.672 124.151 120.570 -0.153 0.000 2.474 62 I HA 0.254 4.424 4.170 -0.001 0.000 0.287 62 I C -0.609 175.472 176.117 -0.060 0.000 1.048 62 I CA -0.454 60.713 61.300 -0.222 0.000 1.383 62 I CB 0.659 38.299 38.000 -0.600 0.000 1.412 62 I HN 0.213 nan 8.210 nan 0.000 0.531 63 V N 6.046 125.991 119.914 0.050 0.000 2.459 63 V HA 0.373 4.493 4.120 -0.001 0.000 0.295 63 V C -0.287 175.941 176.094 0.224 0.000 1.029 63 V CA -0.567 61.831 62.300 0.164 0.000 0.874 63 V CB 1.501 33.422 31.823 0.163 0.000 0.985 63 V HN 0.694 nan 8.190 nan 0.000 0.438 64 E N 3.226 123.602 120.200 0.294 0.000 2.241 64 E HA 0.461 4.811 4.350 -0.001 0.000 0.263 64 E C -0.992 175.689 176.600 0.135 0.000 0.882 64 E CA -0.561 55.987 56.400 0.246 0.000 0.769 64 E CB 2.435 32.343 29.700 0.347 0.000 1.185 64 E HN 0.709 nan 8.360 nan 0.000 0.415 65 E N 2.631 122.840 120.200 0.015 0.000 2.250 65 E HA 0.346 4.696 4.350 -0.001 0.000 0.265 65 E C -2.317 174.234 176.600 -0.082 0.000 1.033 65 E CA -2.128 54.167 56.400 -0.175 0.000 0.888 65 E CB 0.756 30.305 29.700 -0.252 0.000 1.151 65 E HN 0.202 nan 8.360 nan 0.000 0.412 66 P HA 0.033 nan 4.420 nan 0.000 0.271 66 P C 0.119 177.392 177.300 -0.046 0.000 1.216 66 P CA -0.180 62.897 63.100 -0.038 0.000 0.776 66 P CB 0.735 32.425 31.700 -0.016 0.000 0.881 67 K N 1.025 121.406 120.400 -0.031 0.000 2.137 67 K HA 0.008 4.328 4.320 -0.001 0.000 0.202 67 K C 0.542 177.097 176.600 -0.074 0.000 1.052 67 K CA 1.003 57.266 56.287 -0.040 0.000 0.961 67 K CB -0.064 32.421 32.500 -0.025 0.000 0.741 67 K HN 0.594 nan 8.250 nan 0.000 0.452 68 Q N 0.720 120.453 119.800 -0.112 0.000 2.354 68 Q HA 0.136 4.476 4.340 -0.001 0.000 0.244 68 Q C 1.135 176.973 176.000 -0.269 0.000 0.969 68 Q CA 0.068 55.709 55.803 -0.270 0.000 0.885 68 Q CB 0.704 29.132 28.738 -0.517 0.000 1.241 68 Q HN 0.032 nan 8.270 nan 0.000 0.461 69 Q N 0.656 120.296 119.800 -0.268 0.000 2.096 69 Q HA -0.023 4.317 4.340 -0.001 0.000 0.197 69 Q C -0.104 175.839 176.000 -0.095 0.000 0.964 69 Q CA 0.965 56.677 55.803 -0.151 0.000 0.838 69 Q CB 0.237 28.914 28.738 -0.102 0.000 0.906 69 Q HN 0.599 nan 8.270 nan 0.000 0.444 70 N N 0.649 119.289 118.700 -0.101 0.000 2.914 70 N HA 0.127 4.866 4.740 -0.001 0.000 0.304 70 N C -1.532 174.137 175.510 0.266 0.000 1.727 70 N CA -0.151 52.935 53.050 0.059 0.000 0.986 70 N CB 0.556 39.075 38.487 0.054 0.000 1.297 70 N HN 0.045 nan 8.380 nan 0.000 0.490 71 H N 0.727 119.835 119.070 0.062 0.000 2.708 71 H HA 0.127 4.683 4.556 -0.000 0.000 0.320 71 H C -0.910 174.473 175.328 0.090 0.000 0.991 71 H CA -0.910 55.188 56.048 0.084 0.000 1.243 71 H CB 0.242 30.023 29.762 0.031 0.000 1.446 71 H HN 0.344 nan 8.280 nan 0.000 0.502 72 Y N 6.250 126.596 120.300 0.077 0.000 2.480 72 Y HA 0.271 4.821 4.550 -0.000 0.000 0.338 72 Y C -2.497 173.317 175.900 -0.143 0.000 1.220 72 Y CA -1.198 56.852 58.100 -0.082 0.000 1.430 72 Y CB 0.823 39.104 38.460 -0.299 0.000 1.311 72 Y HN 0.438 nan 8.280 nan 0.000 0.575 73 P HA 0.191 nan 4.420 nan 0.000 0.288 73 P C -0.650 176.436 177.300 -0.356 0.000 1.297 73 P CA -0.270 62.275 63.100 -0.925 0.000 0.864 73 P CB 1.544 32.474 31.700 -1.284 0.000 1.237 74 D N -0.742 119.507 120.400 -0.252 0.000 2.149 74 D HA -0.031 4.609 4.640 -0.001 0.000 0.198 74 D C 0.057 175.962 176.300 -0.658 0.000 0.990 74 D CA 1.884 55.690 54.000 -0.324 0.000 0.839 74 D CB -0.283 40.463 40.800 -0.091 0.000 0.948 74 D HN 0.336 nan 8.370 nan 0.000 0.460 75 F N -0.856 119.053 119.950 -0.069 0.000 2.561 75 F HA 0.310 4.837 4.527 -0.001 0.000 0.313 75 F C -0.095 175.701 175.800 -0.008 0.000 1.126 75 F CA -0.793 57.197 58.000 -0.016 0.000 0.918 75 F CB 2.240 41.236 39.000 -0.006 0.000 1.199 75 F HN -0.521 nan 8.300 nan 0.000 0.444 76 T N 4.820 119.531 114.554 0.261 0.000 2.788 76 T HA 0.612 4.962 4.350 -0.001 0.000 0.296 76 T C -0.707 174.179 174.700 0.310 0.000 1.009 76 T CA -0.379 61.907 62.100 0.311 0.000 0.949 76 T CB 0.454 69.578 68.868 0.426 0.000 0.946 76 T HN 0.173 nan 8.240 nan 0.000 0.453 77 L N 4.941 126.278 121.223 0.191 0.000 2.325 77 L HA 0.723 5.063 4.340 -0.001 0.000 0.278 77 L C -0.784 176.269 176.870 0.304 0.000 1.023 77 L CA -0.703 54.224 54.840 0.145 0.000 0.811 77 L CB 0.958 42.911 42.059 -0.177 0.000 1.249 77 L HN 0.699 nan 8.230 nan 0.000 0.431 78 Y N -0.218 120.195 120.300 0.188 0.000 2.521 78 Y HA 0.514 5.064 4.550 -0.001 0.000 0.326 78 Y C -1.032 174.901 175.900 0.055 0.000 1.176 78 Y CA -1.621 56.562 58.100 0.139 0.000 1.079 78 Y CB 0.793 39.179 38.460 -0.123 0.000 1.341 78 Y HN 0.401 nan 8.280 nan 0.000 0.456 79 K N 4.858 125.192 120.400 -0.110 0.000 2.322 79 K HA 0.302 4.622 4.320 -0.001 0.000 0.283 79 K C -1.999 174.501 176.600 -0.165 0.000 1.042 79 K CA -1.782 54.297 56.287 -0.346 0.000 0.958 79 K CB 1.069 33.309 32.500 -0.435 0.000 0.984 79 K HN 0.439 nan 8.250 nan 0.000 0.473 80 P HA -0.206 nan 4.420 nan 0.000 0.215 80 P C 0.535 177.814 177.300 -0.036 0.000 1.157 80 P CA 1.356 64.395 63.100 -0.102 0.000 0.874 80 P CB 0.287 31.916 31.700 -0.118 0.000 0.790 81 S N -0.924 114.732 115.700 -0.074 0.000 2.419 81 S HA -0.101 4.369 4.470 -0.001 0.000 0.233 81 S C 0.820 175.392 174.600 -0.046 0.000 1.016 81 S CA 1.129 59.294 58.200 -0.059 0.000 0.974 81 S CB -0.565 62.588 63.200 -0.078 0.000 0.786 81 S HN 0.237 nan 8.310 nan 0.000 0.492 82 E N 0.966 121.137 120.200 -0.047 0.000 2.751 82 E HA 0.235 4.584 4.350 -0.001 0.000 0.219 82 E C -2.295 174.294 176.600 -0.018 0.000 1.060 82 E CA -1.787 54.590 56.400 -0.039 0.000 0.893 82 E CB 1.174 30.843 29.700 -0.052 0.000 1.300 82 E HN 0.205 nan 8.360 nan 0.000 0.433 83 P HA -0.041 nan 4.420 nan 0.000 0.223 83 P C 0.853 177.995 177.300 -0.263 0.000 1.151 83 P CA 0.871 63.896 63.100 -0.125 0.000 0.787 83 P CB 0.389 32.027 31.700 -0.103 0.000 0.788 84 N N -1.124 117.467 118.700 -0.181 0.000 2.235 84 N HA 0.079 4.819 4.740 -0.001 0.000 0.209 84 N C 0.074 175.472 175.510 -0.188 0.000 1.122 84 N CA 0.164 53.095 53.050 -0.198 0.000 0.845 84 N CB -0.000 38.411 38.487 -0.126 0.000 1.004 84 N HN -0.076 nan 8.380 nan 0.000 0.499 85 K N 0.483 120.783 120.400 -0.167 0.000 3.205 85 K HA 0.206 4.526 4.320 -0.001 0.000 0.202 85 K C -0.653 175.863 176.600 -0.140 0.000 1.160 85 K CA -0.270 55.940 56.287 -0.128 0.000 0.995 85 K CB 0.763 33.226 32.500 -0.061 0.000 1.041 85 K HN 0.015 nan 8.250 nan 0.000 0.507 86 K N 1.076 121.300 120.400 -0.293 0.000 2.154 86 K HA 0.358 4.678 4.320 -0.001 0.000 0.264 86 K C -0.005 176.456 176.600 -0.231 0.000 1.008 86 K CA -0.226 55.861 56.287 -0.332 0.000 0.937 86 K CB 1.229 33.240 32.500 -0.815 0.000 1.002 86 K HN 0.102 nan 8.250 nan 0.000 0.469 87 I N 1.439 121.920 120.570 -0.149 0.000 2.433 87 I HA 0.264 4.433 4.170 -0.001 0.000 0.292 87 I C -0.329 175.739 176.117 -0.082 0.000 1.001 87 I CA -0.829 60.304 61.300 -0.277 0.000 1.119 87 I CB 1.949 39.543 38.000 -0.676 0.000 1.289 87 I HN 0.605 nan 8.210 nan 0.000 0.438 88 A N 7.852 130.588 122.820 -0.140 0.000 2.290 88 A HA 0.803 5.123 4.320 -0.001 0.000 0.310 88 A C -0.499 177.006 177.584 -0.132 0.000 1.202 88 A CA -0.380 51.527 52.037 -0.216 0.000 0.837 88 A CB 0.408 19.154 19.000 -0.423 0.000 1.139 88 A HN 0.672 nan 8.150 nan 0.000 0.509 89 I N 2.241 122.775 120.570 -0.059 0.000 2.418 89 I HA 0.331 4.501 4.170 -0.001 0.000 0.287 89 I C -1.225 174.967 176.117 0.125 0.000 1.008 89 I CA -0.588 60.779 61.300 0.111 0.000 1.104 89 I CB 2.116 40.218 38.000 0.169 0.000 1.264 89 I HN 0.511 nan 8.210 nan 0.000 0.438 90 D N 6.305 126.804 120.400 0.166 0.000 2.498 90 D HA 0.561 5.201 4.640 -0.001 0.000 0.247 90 D C -0.544 175.867 176.300 0.184 0.000 1.070 90 D CA -0.219 53.888 54.000 0.179 0.000 0.842 90 D CB 2.435 43.384 40.800 0.247 0.000 1.361 90 D HN 0.270 nan 8.370 nan 0.000 0.484 91 I N 2.230 122.924 120.570 0.206 0.000 2.331 91 I HA 0.359 4.528 4.170 -0.001 0.000 0.292 91 I C 0.313 176.554 176.117 0.206 0.000 0.998 91 I CA -0.439 60.989 61.300 0.214 0.000 1.267 91 I CB 0.880 39.050 38.000 0.283 0.000 1.386 91 I HN -0.055 nan 8.210 nan 0.000 0.476 92 K N 4.216 124.730 120.400 0.191 0.000 2.469 92 K HA 0.701 5.021 4.320 -0.001 0.000 0.254 92 K C -1.115 175.719 176.600 0.390 0.000 0.939 92 K CA -0.813 55.630 56.287 0.258 0.000 0.812 92 K CB 2.756 35.396 32.500 0.233 0.000 1.301 92 K HN 0.492 nan 8.250 nan 0.000 0.433 93 T N 0.313 115.129 114.554 0.438 0.000 2.900 93 T HA 0.508 4.858 4.350 -0.001 0.000 0.295 93 T C -0.901 173.991 174.700 0.321 0.000 1.044 93 T CA -0.587 61.799 62.100 0.476 0.000 0.995 93 T CB 2.107 71.248 68.868 0.456 0.000 1.072 93 T HN 0.542 nan 8.240 nan 0.000 0.473 94 T N 0.990 115.666 114.554 0.203 0.000 2.787 94 T HA 0.710 5.060 4.350 -0.001 0.000 0.297 94 T C -1.975 172.695 174.700 -0.050 0.000 1.221 94 T CA -0.669 61.380 62.100 -0.087 0.000 1.006 94 T CB 1.117 69.558 68.868 -0.713 0.000 1.328 94 T HN 0.612 nan 8.240 nan 0.000 0.509 95 Y N -0.596 119.510 120.300 -0.323 0.000 2.665 95 Y HA 0.857 5.407 4.550 -0.000 0.000 0.336 95 Y C -0.604 175.055 175.900 -0.401 0.000 1.085 95 Y CA -0.972 56.740 58.100 -0.648 0.000 1.096 95 Y CB 1.240 39.135 38.460 -0.942 0.000 1.301 95 Y HN 0.668 nan 8.280 nan 0.000 0.493 96 T N -0.727 113.583 114.554 -0.407 0.000 2.886 96 T HA 0.327 4.676 4.350 -0.001 0.000 0.292 96 T C -0.272 174.441 174.700 0.022 0.000 1.012 96 T CA -0.936 61.001 62.100 -0.271 0.000 0.982 96 T CB 1.560 70.328 68.868 -0.168 0.000 1.018 96 T HN 0.743 nan 8.240 nan 0.000 0.451 97 N N 1.089 119.832 118.700 0.072 0.000 2.270 97 N HA 0.054 4.794 4.740 -0.001 0.000 0.181 97 N C 0.985 176.524 175.510 0.047 0.000 1.016 97 N CA 1.053 54.170 53.050 0.111 0.000 0.870 97 N CB -0.112 38.441 38.487 0.110 0.000 0.979 97 N HN 0.917 nan 8.380 nan 0.000 0.431 98 K N 0.452 120.862 120.400 0.016 0.000 2.502 98 K HA 0.614 4.934 4.320 -0.001 0.000 0.252 98 K C 1.159 177.767 176.600 0.012 0.000 1.043 98 K CA 0.324 56.621 56.287 0.017 0.000 0.999 98 K CB -0.760 31.751 32.500 0.017 0.000 1.343 98 K HN 0.115 nan 8.250 nan 0.000 0.513 99 E N 0.166 120.378 120.200 0.021 0.000 2.190 99 E HA -0.002 4.348 4.350 -0.001 0.000 0.191 99 E C 0.474 177.091 176.600 0.028 0.000 0.978 99 E CA 0.868 57.281 56.400 0.022 0.000 0.839 99 E CB 0.107 29.822 29.700 0.024 0.000 0.787 99 E HN 0.538 nan 8.360 nan 0.000 0.473 100 N N 0.440 119.171 118.700 0.051 0.000 2.723 100 N HA 0.347 5.086 4.740 -0.001 0.000 0.290 100 N C -0.555 175.050 175.510 0.159 0.000 1.882 100 N CA 0.568 53.682 53.050 0.107 0.000 0.851 100 N CB 1.207 39.760 38.487 0.110 0.000 1.234 100 N HN 0.565 nan 8.380 nan 0.000 0.491 101 E N 0.599 120.835 120.200 0.060 0.000 2.259 101 E HA 0.402 4.752 4.350 -0.001 0.000 0.257 101 E C 0.007 176.499 176.600 -0.180 0.000 0.998 101 E CA -0.646 55.743 56.400 -0.019 0.000 0.866 101 E CB 1.602 31.267 29.700 -0.059 0.000 1.220 101 E HN 0.114 nan 8.360 nan 0.000 0.415 102 K N 0.124 120.317 120.400 -0.345 0.000 2.414 102 K HA 0.371 4.691 4.320 -0.001 0.000 0.272 102 K C 0.327 176.794 176.600 -0.222 0.000 0.993 102 K CA 0.350 56.412 56.287 -0.374 0.000 0.964 102 K CB 0.137 32.456 32.500 -0.301 0.000 0.925 102 K HN 0.656 nan 8.250 nan 0.000 0.487 103 I N -1.440 119.051 120.570 -0.131 0.000 3.145 103 I HA 0.578 4.747 4.170 -0.001 0.000 0.313 103 I C -1.232 174.811 176.117 -0.123 0.000 1.122 103 I CA -1.115 60.043 61.300 -0.237 0.000 0.987 103 I CB 2.410 40.225 38.000 -0.309 0.000 1.236 103 I HN 0.575 nan 8.210 nan 0.000 0.453 104 K N 1.716 121.912 120.400 -0.340 0.000 2.551 104 K HA 0.624 4.943 4.320 -0.001 0.000 0.269 104 K C -2.256 174.142 176.600 -0.337 0.000 0.949 104 K CA -0.669 55.559 56.287 -0.097 0.000 0.849 104 K CB 2.254 34.669 32.500 -0.142 0.000 1.411 104 K HN 0.560 nan 8.250 nan 0.000 0.432 105 F N 0.361 120.359 119.950 0.080 0.000 2.611 105 F HA 0.427 4.954 4.527 -0.001 0.000 0.324 105 F C 0.093 175.952 175.800 0.099 0.000 1.061 105 F CA -0.718 57.323 58.000 0.069 0.000 0.954 105 F CB 2.403 41.451 39.000 0.080 0.000 1.301 105 F HN 0.603 nan 8.300 nan 0.000 0.482 106 T N 0.016 114.739 114.554 0.281 0.000 2.767 106 T HA 0.510 4.860 4.350 -0.001 0.000 0.288 106 T C 0.011 174.823 174.700 0.188 0.000 0.963 106 T CA -0.620 61.585 62.100 0.174 0.000 1.019 106 T CB 0.778 69.717 68.868 0.118 0.000 0.923 106 T HN 0.567 nan 8.240 nan 0.000 0.468 107 L N 2.571 123.864 121.223 0.116 0.000 2.791 107 L HA 0.471 4.810 4.340 -0.001 0.000 0.239 107 L C 1.329 178.238 176.870 0.065 0.000 1.203 107 L CA -0.234 54.672 54.840 0.110 0.000 1.002 107 L CB -0.788 41.329 42.059 0.096 0.000 1.295 107 L HN 1.232 nan 8.230 nan 0.000 0.504 108 G N -0.554 108.266 108.800 0.034 0.000 2.663 108 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.686 108 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.686 108 G C 0.040 174.843 174.900 -0.162 0.000 1.288 108 G CA -0.743 44.351 45.100 -0.010 0.000 0.836 108 G HN 0.322 nan 8.290 nan 0.000 0.584 109 G N -1.051 107.587 108.800 -0.271 0.000 2.554 109 G HA2 0.558 4.517 3.960 -0.001 0.000 0.238 109 G HA3 0.558 4.517 3.960 -0.001 0.000 0.238 109 G C 0.538 175.163 174.900 -0.459 0.000 1.259 109 G CA 0.711 45.567 45.100 -0.407 0.000 0.843 109 G HN 1.873 nan 8.290 nan 0.000 0.582 110 Y N -1.850 118.233 120.300 -0.361 0.000 2.584 110 Y HA 0.348 4.897 4.550 -0.000 0.000 0.254 110 Y C 1.496 177.249 175.900 -0.245 0.000 1.177 110 Y CA 0.077 57.995 58.100 -0.304 0.000 1.216 110 Y CB -0.100 38.295 38.460 -0.109 0.000 1.172 110 Y HN 0.428 nan 8.280 nan 0.000 0.529 111 T N -3.604 110.753 114.554 -0.327 0.000 3.058 111 T HA 0.269 4.618 4.350 -0.001 0.000 0.278 111 T C 0.925 175.448 174.700 -0.294 0.000 0.974 111 T CA 0.355 62.310 62.100 -0.241 0.000 0.893 111 T CB -0.242 68.475 68.868 -0.250 0.000 1.138 111 T HN 0.310 nan 8.240 nan 0.000 0.529 112 S N 2.258 117.678 115.700 -0.467 0.000 3.530 112 S HA 0.306 4.776 4.470 -0.001 0.000 0.180 112 S C 1.486 175.803 174.600 -0.473 0.000 0.889 112 S CA 0.044 57.979 58.200 -0.441 0.000 1.478 112 S CB -1.074 61.842 63.200 -0.473 0.000 0.612 112 S HN 0.295 nan 8.310 nan 0.000 0.615 113 F N 2.577 122.358 119.950 -0.281 0.000 2.236 113 F HA 0.069 4.596 4.527 -0.001 0.000 0.302 113 F C 2.094 177.480 175.800 -0.691 0.000 1.073 113 F CA 0.710 58.490 58.000 -0.367 0.000 1.336 113 F CB -1.180 37.643 39.000 -0.295 0.000 1.040 113 F HN 0.407 nan 8.300 nan 0.000 0.507 114 I N -1.349 118.696 120.570 -0.876 0.000 3.291 114 I HA 0.108 4.278 4.170 -0.001 0.000 0.279 114 I C 1.884 177.777 176.117 -0.372 0.000 1.294 114 I CA 0.796 61.639 61.300 -0.761 0.000 1.428 114 I CB -0.224 37.407 38.000 -0.616 0.000 1.070 114 I HN 0.102 nan 8.210 nan 0.000 0.478 115 R N 0.623 120.944 120.500 -0.297 0.000 2.369 115 R HA 0.243 4.583 4.340 -0.001 0.000 0.210 115 R C 0.060 176.311 176.300 -0.082 0.000 0.881 115 R CA -0.029 55.985 56.100 -0.142 0.000 1.031 115 R CB 0.283 30.515 30.300 -0.115 0.000 1.184 115 R HN 0.284 nan 8.270 nan 0.000 0.581 116 N N 0.868 119.515 118.700 -0.088 0.000 2.549 116 N HA 0.014 4.753 4.740 -0.001 0.000 0.281 116 N C -0.151 175.378 175.510 0.032 0.000 1.084 116 N CA -0.093 52.947 53.050 -0.016 0.000 0.862 116 N CB 1.274 39.749 38.487 -0.020 0.000 1.333 116 N HN -0.159 nan 8.380 nan 0.000 0.523 117 N N 1.946 120.699 118.700 0.089 0.000 2.144 117 N HA -0.222 4.518 4.740 -0.001 0.000 0.195 117 N C 1.081 176.708 175.510 0.196 0.000 1.006 117 N CA 2.738 55.900 53.050 0.187 0.000 0.880 117 N CB 0.164 38.758 38.487 0.178 0.000 1.018 117 N HN 0.701 nan 8.380 nan 0.000 0.443 118 T N -4.230 110.395 114.554 0.117 0.000 3.085 118 T HA 0.198 4.548 4.350 -0.001 0.000 0.264 118 T C 0.316 175.039 174.700 0.037 0.000 1.019 118 T CA -0.526 61.627 62.100 0.089 0.000 0.910 118 T CB 0.037 68.939 68.868 0.056 0.000 1.059 118 T HN 0.132 nan 8.240 nan 0.000 0.542 119 K N 2.311 122.739 120.400 0.047 0.000 2.312 119 K HA 0.299 4.619 4.320 -0.001 0.000 0.287 119 K C -0.119 176.510 176.600 0.049 0.000 1.062 119 K CA 0.118 56.415 56.287 0.017 0.000 0.934 119 K CB -0.469 32.026 32.500 -0.007 0.000 1.027 119 K HN 0.236 nan 8.250 nan 0.000 0.478 120 N N 1.985 120.650 118.700 -0.058 0.000 2.754 120 N HA -0.240 4.500 4.740 -0.001 0.000 0.248 120 N C -1.153 174.346 175.510 -0.018 0.000 1.093 120 N CA 1.029 54.071 53.050 -0.013 0.000 0.699 120 N CB -1.109 37.510 38.487 0.220 0.000 1.016 120 N HN 0.633 nan 8.380 nan 0.000 0.552 121 I N -1.172 119.259 120.570 -0.231 0.000 2.656 121 I HA 0.249 4.418 4.170 -0.001 0.000 0.292 121 I C 1.082 177.141 176.117 -0.096 0.000 1.144 121 I CA -0.928 60.349 61.300 -0.038 0.000 1.038 121 I CB 1.514 39.592 38.000 0.130 0.000 1.244 121 I HN -0.178 nan 8.210 nan 0.000 0.420 122 V N 6.709 126.623 119.914 0.000 0.000 2.469 122 V HA -0.182 3.938 4.120 -0.001 0.000 0.251 122 V C -0.076 175.829 176.094 -0.316 0.000 1.064 122 V CA 1.696 63.937 62.300 -0.098 0.000 1.066 122 V CB -1.038 30.770 31.823 -0.026 0.000 0.667 122 V HN 0.610 nan 8.190 nan 0.000 0.461 123 Y N -2.475 117.916 120.300 0.151 0.000 2.588 123 Y HA 0.507 5.057 4.550 -0.001 0.000 0.343 123 Y C -2.591 173.415 175.900 0.176 0.000 1.065 123 Y CA -3.050 55.093 58.100 0.072 0.000 1.038 123 Y CB 1.501 39.889 38.460 -0.121 0.000 1.297 123 Y HN -0.143 nan 8.280 nan 0.000 0.467 124 P HA -0.019 nan 4.420 nan 0.000 0.266 124 P C 0.564 178.103 177.300 0.398 0.000 1.195 124 P CA 0.291 63.553 63.100 0.269 0.000 0.768 124 P CB 0.433 32.235 31.700 0.170 0.000 0.838 125 F N 3.532 123.659 119.950 0.295 0.000 2.192 125 F HA -0.231 4.296 4.527 -0.001 0.000 0.301 125 F C 1.465 177.472 175.800 0.345 0.000 1.079 125 F CA 1.989 60.225 58.000 0.394 0.000 1.303 125 F CB -0.389 38.801 39.000 0.316 0.000 1.024 125 F HN 0.314 nan 8.300 nan 0.000 0.494 126 D N -0.748 119.798 120.400 0.243 0.000 2.363 126 D HA -0.136 4.504 4.640 -0.001 0.000 0.226 126 D C 1.406 177.682 176.300 -0.041 0.000 1.020 126 D CA 0.619 54.661 54.000 0.071 0.000 0.892 126 D CB -0.876 39.983 40.800 0.097 0.000 0.900 126 D HN 0.453 nan 8.370 nan 0.000 0.531 127 Q N -1.150 118.590 119.800 -0.099 0.000 2.282 127 Q HA 0.112 4.452 4.340 -0.001 0.000 0.206 127 Q C -0.491 175.221 176.000 -0.479 0.000 0.878 127 Q CA -0.073 55.551 55.803 -0.297 0.000 0.944 127 Q CB 0.381 28.882 28.738 -0.396 0.000 1.100 127 Q HN 0.361 nan 8.270 nan 0.000 0.509 128 Y N 0.351 120.505 120.300 -0.244 0.000 2.326 128 Y HA 0.128 4.677 4.550 -0.001 0.000 0.337 128 Y C 0.956 176.622 175.900 -0.390 0.000 1.023 128 Y CA -0.777 57.103 58.100 -0.367 0.000 1.143 128 Y CB 0.774 38.947 38.460 -0.479 0.000 1.183 128 Y HN 0.072 nan 8.280 nan 0.000 0.485 129 I N -0.109 120.332 120.570 -0.215 0.000 3.968 129 I HA 0.603 4.772 4.170 -0.001 0.000 0.328 129 I C 0.505 176.531 176.117 -0.151 0.000 1.290 129 I CA 0.020 61.227 61.300 -0.156 0.000 1.163 129 I CB 0.194 38.132 38.000 -0.104 0.000 1.024 129 I HN 0.342 nan 8.210 nan 0.000 0.413 130 A N 0.180 122.825 122.820 -0.291 0.000 2.547 130 A HA 0.728 5.048 4.320 -0.001 0.000 0.297 130 A C -1.432 175.856 177.584 -0.494 0.000 1.056 130 A CA -0.446 51.437 52.037 -0.258 0.000 0.688 130 A CB 0.871 19.685 19.000 -0.311 0.000 1.282 130 A HN 0.279 nan 8.150 nan 0.000 0.400 131 H N 1.449 120.592 119.070 0.122 0.000 2.953 131 H HA 0.277 4.833 4.556 -0.001 0.000 0.290 131 H C -1.383 174.176 175.328 0.385 0.000 1.113 131 H CA -0.333 55.832 56.048 0.194 0.000 1.454 131 H CB 0.569 30.528 29.762 0.328 0.000 1.525 131 H HN 0.664 nan 8.280 nan 0.000 0.505 132 W N 3.056 124.456 121.300 0.166 0.000 2.375 132 W HA 0.367 5.027 4.660 -0.001 0.000 0.336 132 W C 0.138 176.715 176.519 0.097 0.000 1.160 132 W CA -0.761 56.643 57.345 0.098 0.000 1.266 132 W CB 0.805 30.276 29.460 0.019 0.000 1.195 132 W HN 0.316 nan 8.180 nan 0.000 0.599 133 I N 4.384 125.114 120.570 0.267 0.000 2.418 133 I HA 0.285 4.455 4.170 -0.001 0.000 0.287 133 I C -0.336 175.743 176.117 -0.063 0.000 1.008 133 I CA -1.140 60.230 61.300 0.118 0.000 1.104 133 I CB 1.155 39.213 38.000 0.096 0.000 1.264 133 I HN 0.207 nan 8.210 nan 0.000 0.438 134 I N 5.599 126.097 120.570 -0.120 0.000 2.307 134 I HA 0.302 4.472 4.170 -0.001 0.000 0.287 134 I C 0.751 176.570 176.117 -0.497 0.000 1.054 134 I CA -0.246 60.875 61.300 -0.299 0.000 1.218 134 I CB 1.384 39.322 38.000 -0.103 0.000 1.398 134 I HN 0.612 nan 8.210 nan 0.000 0.475 135 G N 5.856 113.952 108.800 -1.174 0.000 2.332 135 G HA2 0.494 4.454 3.960 -0.001 0.000 0.310 135 G HA3 0.494 4.454 3.960 -0.001 0.000 0.310 135 G C -1.332 173.074 174.900 -0.824 0.000 1.123 135 G CA -0.188 44.154 45.100 -1.264 0.000 0.873 135 G HN 0.394 nan 8.290 nan 0.000 0.460 136 Y N 1.142 121.352 120.300 -0.150 0.000 2.352 136 Y HA 0.524 5.074 4.550 -0.001 0.000 0.339 136 Y C 0.060 176.019 175.900 0.099 0.000 0.992 136 Y CA -0.620 57.408 58.100 -0.121 0.000 1.100 136 Y CB 2.713 40.996 38.460 -0.295 0.000 1.192 136 Y HN 0.339 nan 8.280 nan 0.000 0.458 137 V N 4.659 124.678 119.914 0.174 0.000 2.588 137 V HA 0.451 4.570 4.120 -0.001 0.000 0.304 137 V C -1.251 174.941 176.094 0.164 0.000 1.042 137 V CA -1.017 61.374 62.300 0.153 0.000 0.877 137 V CB 1.495 33.358 31.823 0.067 0.000 0.996 137 V HN 0.641 nan 8.190 nan 0.000 0.425 138 Y N 1.144 121.507 120.300 0.105 0.000 2.545 138 Y HA 0.811 5.361 4.550 -0.001 0.000 0.348 138 Y C -0.284 175.724 175.900 0.180 0.000 1.002 138 Y CA -1.183 57.011 58.100 0.157 0.000 1.039 138 Y CB 1.523 40.137 38.460 0.257 0.000 1.271 138 Y HN 0.423 nan 8.280 nan 0.000 0.467 139 T N 2.726 117.360 114.554 0.133 0.000 2.806 139 T HA 0.383 4.733 4.350 -0.001 0.000 0.290 139 T C -0.005 174.795 174.700 0.167 0.000 0.966 139 T CA -0.746 61.383 62.100 0.050 0.000 1.060 139 T CB 0.237 69.152 68.868 0.079 0.000 0.927 139 T HN 0.626 nan 8.240 nan 0.000 0.485 140 R N 1.692 122.242 120.500 0.084 0.000 2.491 140 R HA 0.481 4.821 4.340 -0.001 0.000 0.283 140 R C 0.302 176.685 176.300 0.137 0.000 1.072 140 R CA -0.764 55.445 56.100 0.181 0.000 1.048 140 R CB 0.368 30.686 30.300 0.029 0.000 0.983 140 R HN 0.660 nan 8.270 nan 0.000 0.450 141 V N -0.937 119.063 119.914 0.143 0.000 2.735 141 V HA 0.965 5.085 4.120 -0.001 0.000 0.310 141 V C -0.120 176.001 176.094 0.044 0.000 1.061 141 V CA -0.959 61.382 62.300 0.069 0.000 0.913 141 V CB 2.180 34.025 31.823 0.037 0.000 1.005 141 V HN 1.031 nan 8.190 nan 0.000 0.428 142 A N 3.071 125.904 122.820 0.021 0.000 2.306 142 A HA 0.980 5.300 4.320 -0.001 0.000 0.330 142 A C 0.090 177.676 177.584 0.003 0.000 1.146 142 A CA 0.060 52.103 52.037 0.010 0.000 0.827 142 A CB 1.831 20.834 19.000 0.005 0.000 1.178 142 A HN 1.774 nan 8.150 nan 0.000 0.490 143 T N -1.299 113.256 114.554 0.001 0.000 2.669 143 T HA 0.652 5.002 4.350 -0.001 0.000 0.302 143 T C 0.071 174.774 174.700 0.005 0.000 1.659 143 T CA 1.209 63.309 62.100 -0.000 0.000 0.979 143 T CB 0.501 69.365 68.868 -0.007 0.000 1.895 143 T HN 2.238 nan 8.240 nan 0.000 0.466 144 R N -1.384 119.123 120.500 0.010 0.000 2.249 144 R HA 0.364 4.704 4.340 -0.001 0.000 0.040 144 R C 1.396 177.710 176.300 0.022 0.000 0.583 144 R CA 1.695 57.805 56.100 0.017 0.000 1.589 144 R CB -1.953 28.354 30.300 0.011 0.000 0.875 144 R HN 1.290 nan 8.270 nan 0.000 0.553 145 K N 0.592 121.003 120.400 0.019 0.000 2.633 145 K HA 0.557 4.877 4.320 -0.001 0.000 0.193 145 K C 1.443 178.067 176.600 0.040 0.000 1.033 145 K CA 2.237 58.536 56.287 0.020 0.000 0.980 145 K CB -0.943 31.565 32.500 0.014 0.000 0.800 145 K HN 2.040 nan 8.250 nan 0.000 0.493 146 S N -3.187 112.550 115.700 0.063 0.000 2.436 146 S HA 0.490 4.960 4.470 -0.001 0.000 0.207 146 S C 1.759 176.474 174.600 0.191 0.000 0.847 146 S CA 0.996 59.277 58.200 0.134 0.000 1.623 146 S CB -0.828 62.478 63.200 0.178 0.000 1.267 146 S HN 0.829 nan 8.310 nan 0.000 0.591 147 S N 0.498 116.262 115.700 0.107 0.000 2.470 147 S HA 0.512 4.982 4.470 -0.001 0.000 0.225 147 S C 1.481 176.142 174.600 0.101 0.000 1.006 147 S CA 1.052 59.315 58.200 0.106 0.000 0.934 147 S CB -0.350 62.880 63.200 0.049 0.000 0.778 147 S HN 0.404 nan 8.310 nan 0.000 0.517 148 L N 1.209 122.470 121.223 0.064 0.000 2.627 148 L HA 0.296 4.636 4.340 -0.001 0.000 0.232 148 L C 1.083 177.961 176.870 0.013 0.000 1.150 148 L CA 0.365 55.229 54.840 0.040 0.000 0.917 148 L CB -0.456 41.615 42.059 0.021 0.000 1.104 148 L HN 0.341 nan 8.230 nan 0.000 0.445 149 K N -0.290 120.103 120.400 -0.010 0.000 2.245 149 K HA 0.911 5.231 4.320 -0.001 0.000 0.234 149 K C 0.095 176.594 176.600 -0.168 0.000 1.021 149 K CA 0.057 56.256 56.287 -0.146 0.000 0.898 149 K CB 0.098 32.411 32.500 -0.310 0.000 1.163 149 K HN 0.093 nan 8.250 nan 0.000 0.459 150 T N 0.623 115.000 114.554 -0.295 0.000 2.855 150 T HA 0.686 5.036 4.350 -0.001 0.000 0.281 150 T C -0.610 173.852 174.700 -0.397 0.000 1.007 150 T CA -0.478 61.448 62.100 -0.290 0.000 1.009 150 T CB 0.184 68.824 68.868 -0.379 0.000 0.983 150 T HN 0.419 nan 8.240 nan 0.000 0.455 151 Y N 0.817 121.000 120.300 -0.196 0.000 2.602 151 Y HA 0.516 5.066 4.550 -0.001 0.000 0.330 151 Y C 0.611 176.431 175.900 -0.133 0.000 1.114 151 Y CA -0.867 57.155 58.100 -0.130 0.000 1.182 151 Y CB 1.636 40.041 38.460 -0.092 0.000 1.305 151 Y HN 0.768 nan 8.280 nan 0.000 0.502 152 N N -0.356 118.391 118.700 0.078 0.000 2.483 152 N HA 0.388 5.128 4.740 -0.001 0.000 0.285 152 N C 0.500 176.037 175.510 0.044 0.000 1.210 152 N CA -0.707 52.356 53.050 0.023 0.000 0.931 152 N CB 1.523 40.011 38.487 0.002 0.000 1.220 152 N HN 0.522 nan 8.380 nan 0.000 0.542 153 I N 0.708 121.292 120.570 0.023 0.000 2.264 153 I HA -0.284 3.886 4.170 -0.001 0.000 0.248 153 I C 1.763 177.892 176.117 0.021 0.000 1.111 153 I CA 1.045 62.357 61.300 0.021 0.000 1.382 153 I CB -0.346 37.665 38.000 0.017 0.000 1.060 153 I HN 0.627 nan 8.210 nan 0.000 0.418 154 N N 0.894 119.608 118.700 0.023 0.000 2.515 154 N HA -0.120 4.619 4.740 -0.001 0.000 0.191 154 N C 0.698 176.227 175.510 0.031 0.000 1.182 154 N CA 0.624 53.687 53.050 0.021 0.000 0.879 154 N CB -0.069 38.428 38.487 0.017 0.000 0.984 154 N HN 0.543 nan 8.380 nan 0.000 0.453 155 E N 0.079 120.309 120.200 0.050 0.000 2.583 155 E HA 0.206 4.555 4.350 -0.001 0.000 0.213 155 E C 1.371 177.979 176.600 0.013 0.000 0.989 155 E CA -0.287 56.166 56.400 0.088 0.000 0.991 155 E CB 0.319 30.147 29.700 0.213 0.000 1.040 155 E HN 0.183 nan 8.360 nan 0.000 0.481 156 L N 1.556 122.763 121.223 -0.027 0.000 2.137 156 L HA -0.263 4.077 4.340 -0.001 0.000 0.213 156 L C 1.925 178.717 176.870 -0.130 0.000 1.085 156 L CA 1.194 55.979 54.840 -0.091 0.000 0.760 156 L CB -0.484 41.548 42.059 -0.045 0.000 0.893 156 L HN 0.303 nan 8.230 nan 0.000 0.434 157 N N -0.221 118.432 118.700 -0.077 0.000 2.309 157 N HA -0.180 4.560 4.740 -0.001 0.000 0.182 157 N C 1.444 176.897 175.510 -0.096 0.000 1.018 157 N CA 1.227 54.236 53.050 -0.070 0.000 0.876 157 N CB -0.081 38.389 38.487 -0.029 0.000 0.972 157 N HN 0.565 nan 8.380 nan 0.000 0.434 158 E N 0.895 121.030 120.200 -0.108 0.000 2.230 158 E HA 0.102 4.452 4.350 -0.001 0.000 0.192 158 E C 0.538 176.956 176.600 -0.305 0.000 0.987 158 E CA 0.002 56.352 56.400 -0.083 0.000 0.841 158 E CB 0.246 30.048 29.700 0.170 0.000 0.783 158 E HN 0.310 nan 8.360 nan 0.000 0.481 159 I N 1.976 122.157 120.570 -0.650 0.000 2.775 159 I HA 0.042 4.212 4.170 -0.001 0.000 0.290 159 I C -1.459 174.463 176.117 -0.325 0.000 1.203 159 I CA -0.664 60.193 61.300 -0.739 0.000 1.433 159 I CB -0.173 37.428 38.000 -0.666 0.000 1.354 159 I HN -0.061 nan 8.210 nan 0.000 0.579 160 P HA 0.398 nan 4.420 nan 0.000 0.296 160 P C -0.416 176.792 177.300 -0.153 0.000 1.306 160 P CA -0.589 62.426 63.100 -0.142 0.000 0.818 160 P CB 0.978 32.634 31.700 -0.074 0.000 0.969 161 K N 3.124 123.400 120.400 -0.206 0.000 2.267 161 K HA 0.695 5.015 4.320 -0.001 0.000 0.282 161 K C -0.977 175.436 176.600 -0.312 0.000 1.078 161 K CA -0.616 55.492 56.287 -0.298 0.000 0.903 161 K CB 0.124 32.319 32.500 -0.508 0.000 1.111 161 K HN 0.541 nan 8.250 nan 0.000 0.475 162 P HA 0.157 nan 4.420 nan 0.000 0.278 162 P C -0.401 176.994 177.300 0.157 0.000 1.366 162 P CA 1.701 64.813 63.100 0.020 0.000 0.750 162 P CB -1.300 30.426 31.700 0.043 0.000 1.271 163 Y N -6.376 113.954 120.300 0.050 0.000 2.750 163 Y HA 0.754 5.303 4.550 -0.001 0.000 0.335 163 Y C -0.386 175.587 175.900 0.121 0.000 1.252 163 Y CA -1.166 57.032 58.100 0.165 0.000 1.064 163 Y CB 0.460 39.048 38.460 0.214 0.000 1.321 163 Y HN 0.055 nan 8.280 nan 0.000 0.451 164 K N -0.551 120.021 120.400 0.286 0.000 2.509 164 K HA 0.667 4.987 4.320 -0.001 0.000 0.266 164 K C 0.366 177.121 176.600 0.259 0.000 0.987 164 K CA -1.094 55.283 56.287 0.150 0.000 0.868 164 K CB 0.917 33.461 32.500 0.074 0.000 1.421 164 K HN 2.307 nan 8.250 nan 0.000 0.444 165 G N 0.736 109.628 108.800 0.154 0.000 2.385 165 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.284 165 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.284 165 G C 0.219 175.177 174.900 0.097 0.000 0.899 165 G CA 0.359 45.520 45.100 0.101 0.000 1.204 165 G HN 1.285 nan 8.290 nan 0.000 0.486 166 V N 0.472 120.470 119.914 0.141 0.000 2.637 166 V HA 0.392 4.511 4.120 -0.001 0.000 0.296 166 V C 0.720 176.761 176.094 -0.089 0.000 1.046 166 V CA 0.344 62.655 62.300 0.018 0.000 1.066 166 V CB 1.300 33.043 31.823 -0.133 0.000 0.968 166 V HN 0.554 nan 8.190 nan 0.000 0.483 167 K N 2.889 123.183 120.400 -0.177 0.000 2.435 167 K HA 0.812 5.132 4.320 -0.001 0.000 0.251 167 K C -1.466 174.986 176.600 -0.247 0.000 0.954 167 K CA -0.709 55.371 56.287 -0.346 0.000 0.820 167 K CB 2.750 34.733 32.500 -0.862 0.000 1.292 167 K HN 0.418 nan 8.250 nan 0.000 0.436 168 V N 3.621 123.440 119.914 -0.158 0.000 2.876 168 V HA 0.752 4.872 4.120 -0.001 0.000 0.312 168 V C -1.848 174.376 176.094 0.216 0.000 1.085 168 V CA -0.580 61.557 62.300 -0.272 0.000 0.945 168 V CB 1.394 32.835 31.823 -0.637 0.000 1.017 168 V HN 0.707 nan 8.190 nan 0.000 0.428 169 F N 4.667 124.640 119.950 0.038 0.000 2.629 169 F HA 0.827 5.354 4.527 -0.000 0.000 0.316 169 F C -1.685 174.033 175.800 -0.137 0.000 1.081 169 F CA -1.430 56.616 58.000 0.077 0.000 0.954 169 F CB 1.788 40.828 39.000 0.067 0.000 1.337 169 F HN 0.561 nan 8.300 nan 0.000 0.474 170 L N 2.411 123.743 121.223 0.181 0.000 2.385 170 L HA 0.725 5.065 4.340 -0.001 0.000 0.273 170 L C -1.500 175.381 176.870 0.020 0.000 0.990 170 L CA -0.483 54.331 54.840 -0.043 0.000 0.821 170 L CB 1.842 43.715 42.059 -0.310 0.000 1.279 170 L HN 0.952 nan 8.230 nan 0.000 0.412 171 Q N 2.138 121.946 119.800 0.013 0.000 2.527 171 Q HA 0.300 4.640 4.340 -0.001 0.000 0.280 171 Q C -1.860 174.103 176.000 -0.063 0.000 0.977 171 Q CA -0.571 55.175 55.803 -0.094 0.000 0.837 171 Q CB 1.987 30.677 28.738 -0.080 0.000 1.454 171 Q HN 0.647 nan 8.270 nan 0.000 0.387 172 D N 2.041 122.369 120.400 -0.120 0.000 2.425 172 D HA 0.078 4.718 4.640 -0.001 0.000 0.247 172 D C 0.696 176.964 176.300 -0.055 0.000 1.147 172 D CA 0.152 54.179 54.000 0.045 0.000 0.879 172 D CB 0.950 41.737 40.800 -0.021 0.000 1.179 172 D HN 0.514 nan 8.370 nan 0.000 0.456 173 K N 3.754 124.215 120.400 0.102 0.000 2.044 173 K HA -0.172 4.148 4.320 -0.001 0.000 0.210 173 K C 1.817 178.209 176.600 -0.346 0.000 1.049 173 K CA 1.262 57.532 56.287 -0.029 0.000 0.927 173 K CB -0.139 32.422 32.500 0.101 0.000 0.713 173 K HN 0.809 nan 8.250 nan 0.000 0.443 174 W N 0.835 121.823 121.300 -0.521 0.000 2.374 174 W HA -0.115 4.545 4.660 -0.001 0.000 0.288 174 W C 1.216 177.617 176.519 -0.197 0.000 1.218 174 W CA 0.567 57.476 57.345 -0.726 0.000 1.245 174 W CB -0.783 28.509 29.460 -0.280 0.000 1.126 174 W HN -0.113 nan 8.180 nan 0.000 0.545 175 V N 3.002 122.324 119.914 -0.987 0.000 2.970 175 V HA -0.226 3.894 4.120 -0.001 0.000 0.260 175 V C 2.079 177.886 176.094 -0.478 0.000 1.100 175 V CA 1.899 63.607 62.300 -0.988 0.000 1.122 175 V CB -0.657 30.532 31.823 -1.056 0.000 0.721 175 V HN 0.374 nan 8.190 nan 0.000 0.483 176 I N -2.383 117.999 120.570 -0.313 0.000 4.081 176 I HA 0.579 4.749 4.170 -0.001 0.000 0.333 176 I C 0.818 176.922 176.117 -0.021 0.000 1.413 176 I CA -0.343 60.828 61.300 -0.214 0.000 1.110 176 I CB 0.017 37.966 38.000 -0.086 0.000 1.082 176 I HN 0.039 nan 8.210 nan 0.000 0.402 177 A N 1.505 124.342 122.820 0.029 0.000 2.371 177 A HA 0.735 5.054 4.320 -0.001 0.000 0.257 177 A C 0.538 178.345 177.584 0.371 0.000 1.089 177 A CA 0.314 52.503 52.037 0.254 0.000 0.794 177 A CB 0.306 19.469 19.000 0.272 0.000 1.029 177 A HN 0.469 nan 8.150 nan 0.000 0.488 178 G N -0.587 108.467 108.800 0.423 0.000 2.971 178 G HA2 0.509 4.469 3.960 -0.001 0.000 0.235 178 G HA3 0.509 4.469 3.960 -0.001 0.000 0.235 178 G C -0.222 174.927 174.900 0.414 0.000 1.351 178 G CA 0.322 45.562 45.100 0.235 0.000 1.039 178 G HN 0.713 nan 8.290 nan 0.000 0.563 179 D N -1.337 119.144 120.400 0.135 0.000 2.513 179 D HA 0.145 4.785 4.640 -0.001 0.000 0.222 179 D C 0.190 176.687 176.300 0.329 0.000 1.210 179 D CA -0.039 53.949 54.000 -0.021 0.000 0.825 179 D CB 0.200 40.736 40.800 -0.439 0.000 1.037 179 D HN 0.162 nan 8.370 nan 0.000 0.506 180 L N 1.072 122.559 121.223 0.441 0.000 2.362 180 L HA 0.659 4.999 4.340 -0.001 0.000 0.275 180 L C 0.370 177.568 176.870 0.547 0.000 0.998 180 L CA -1.374 53.741 54.840 0.458 0.000 0.820 180 L CB 2.035 44.271 42.059 0.295 0.000 1.270 180 L HN -0.080 nan 8.230 nan 0.000 0.415 181 A N 1.763 124.912 122.820 0.548 0.000 2.555 181 A HA 0.292 4.612 4.320 -0.001 0.000 0.233 181 A C 1.162 178.924 177.584 0.297 0.000 1.060 181 A CA 0.625 52.908 52.037 0.409 0.000 0.759 181 A CB 0.185 19.483 19.000 0.496 0.000 0.995 181 A HN 0.992 nan 8.150 nan 0.000 0.506 182 G N -0.039 108.878 108.800 0.196 0.000 3.088 182 G HA2 0.409 4.368 3.960 -0.001 0.000 0.217 182 G HA3 0.409 4.368 3.960 -0.001 0.000 0.217 182 G C 0.351 175.325 174.900 0.123 0.000 1.159 182 G CA 0.915 46.107 45.100 0.153 0.000 0.760 182 G HN 1.782 nan 8.290 nan 0.000 0.550 183 S N -2.427 113.359 115.700 0.143 0.000 2.565 183 S HA 0.606 5.075 4.470 -0.001 0.000 0.274 183 S C 0.499 175.183 174.600 0.140 0.000 1.144 183 S CA 0.192 58.457 58.200 0.107 0.000 0.849 183 S CB 1.214 64.449 63.200 0.058 0.000 1.103 183 S HN 0.367 nan 8.310 nan 0.000 0.455 184 G N 2.121 110.986 108.800 0.108 0.000 2.682 184 G HA2 0.074 4.034 3.960 -0.001 0.000 0.221 184 G HA3 0.074 4.034 3.960 -0.001 0.000 0.221 184 G C 1.163 176.102 174.900 0.064 0.000 1.386 184 G CA 0.624 45.793 45.100 0.116 0.000 0.909 184 G HN 0.872 nan 8.290 nan 0.000 0.558 185 N N 1.355 120.074 118.700 0.033 0.000 2.205 185 N HA -0.127 4.613 4.740 -0.001 0.000 0.186 185 N C 1.699 177.189 175.510 -0.033 0.000 1.015 185 N CA 2.324 55.376 53.050 0.002 0.000 0.862 185 N CB -1.289 37.200 38.487 0.003 0.000 0.986 185 N HN 0.376 nan 8.380 nan 0.000 0.429 186 T N -3.475 111.058 114.554 -0.036 0.000 3.188 186 T HA 0.078 4.428 4.350 -0.001 0.000 0.250 186 T C 0.318 174.924 174.700 -0.157 0.000 1.077 186 T CA 0.164 62.218 62.100 -0.076 0.000 0.967 186 T CB -1.473 67.370 68.868 -0.043 0.000 1.006 186 T HN 0.462 nan 8.240 nan 0.000 0.552 187 T N 0.688 115.130 114.554 -0.187 0.000 3.151 187 T HA -0.249 4.101 4.350 -0.001 0.000 0.438 187 T C -0.210 174.189 174.700 -0.500 0.000 0.772 187 T CA 0.375 62.202 62.100 -0.455 0.000 2.200 187 T CB -2.393 65.923 68.868 -0.920 0.000 1.653 187 T HN 0.697 nan 8.240 nan 0.000 0.581 188 N N 0.615 119.259 118.700 -0.094 0.000 2.466 188 N HA 0.525 5.265 4.740 -0.001 0.000 0.294 188 N C 0.392 175.900 175.510 -0.003 0.000 1.129 188 N CA -0.969 52.046 53.050 -0.059 0.000 0.931 188 N CB 1.089 39.563 38.487 -0.022 0.000 1.193 188 N HN 0.445 nan 8.380 nan 0.000 0.500 189 I N 0.837 121.262 120.570 -0.240 0.000 2.588 189 I HA 0.109 4.279 4.170 -0.001 0.000 0.283 189 I C 1.194 177.122 176.117 -0.315 0.000 1.119 189 I CA -0.055 60.776 61.300 -0.781 0.000 1.419 189 I CB 0.757 38.243 38.000 -0.857 0.000 1.394 189 I HN 0.435 nan 8.210 nan 0.000 0.562 190 G N 3.935 112.616 108.800 -0.197 0.000 2.367 190 G HA2 0.459 4.419 3.960 -0.001 0.000 0.314 190 G HA3 0.459 4.419 3.960 -0.001 0.000 0.314 190 G C -0.084 174.971 174.900 0.258 0.000 1.130 190 G CA -0.436 44.762 45.100 0.162 0.000 0.864 190 G HN 0.687 nan 8.290 nan 0.000 0.486 191 S N 1.437 117.343 115.700 0.342 0.000 2.632 191 S HA 0.546 5.016 4.470 -0.001 0.000 0.267 191 S C 0.823 175.660 174.600 0.394 0.000 1.193 191 S CA -0.658 57.785 58.200 0.405 0.000 1.003 191 S CB 0.399 63.975 63.200 0.626 0.000 1.073 191 S HN 0.907 nan 8.310 nan 0.000 0.553 192 I N -1.399 119.332 120.570 0.268 0.000 2.823 192 I HA 0.352 4.521 4.170 -0.001 0.000 0.290 192 I C -0.208 176.126 176.117 0.362 0.000 1.091 192 I CA -0.685 60.669 61.300 0.090 0.000 1.365 192 I CB 0.101 37.982 38.000 -0.198 0.000 1.427 192 I HN 0.641 nan 8.210 nan 0.000 0.583 193 H N 4.149 123.268 119.070 0.081 0.000 2.724 193 H HA 0.692 5.248 4.556 -0.000 0.000 0.278 193 H C -0.120 175.237 175.328 0.050 0.000 1.159 193 H CA -0.710 55.398 56.048 0.099 0.000 1.254 193 H CB 0.671 30.462 29.762 0.049 0.000 1.412 193 H HN 0.840 nan 8.280 nan 0.000 0.488 194 A N 2.427 125.401 122.820 0.257 0.000 2.535 194 A HA 0.426 4.745 4.320 -0.001 0.000 0.296 194 A C -1.222 176.461 177.584 0.164 0.000 1.248 194 A CA -0.875 51.236 52.037 0.123 0.000 0.686 194 A CB 0.918 19.885 19.000 -0.054 0.000 1.315 194 A HN 0.674 nan 8.150 nan 0.000 0.460 195 H N -1.039 118.133 119.070 0.170 0.000 2.505 195 H HA 0.339 4.895 4.556 -0.001 0.000 0.355 195 H C 0.720 176.227 175.328 0.298 0.000 1.179 195 H CA 0.825 56.990 56.048 0.195 0.000 1.343 195 H CB 0.484 30.308 29.762 0.104 0.000 1.501 195 H HN 0.710 nan 8.280 nan 0.000 0.569 196 Y N 2.296 122.792 120.300 0.326 0.000 2.132 196 Y HA -0.371 4.179 4.550 -0.000 0.000 0.280 196 Y C 2.330 178.355 175.900 0.208 0.000 1.193 196 Y CA 2.725 60.997 58.100 0.288 0.000 1.157 196 Y CB -0.655 37.923 38.460 0.196 0.000 0.966 196 Y HN 0.689 nan 8.280 nan 0.000 0.511 197 K N 0.148 120.522 120.400 -0.043 0.000 2.103 197 K HA -0.203 4.117 4.320 -0.001 0.000 0.207 197 K C 1.661 178.126 176.600 -0.224 0.000 1.048 197 K CA 2.095 58.264 56.287 -0.197 0.000 0.930 197 K CB -1.354 31.108 32.500 -0.062 0.000 0.716 197 K HN 0.621 nan 8.250 nan 0.000 0.444 198 D N -0.925 119.382 120.400 -0.154 0.000 2.219 198 D HA 0.043 4.683 4.640 -0.001 0.000 0.205 198 D C 1.539 177.541 176.300 -0.497 0.000 0.970 198 D CA 0.770 54.600 54.000 -0.284 0.000 0.851 198 D CB -0.167 40.473 40.800 -0.266 0.000 0.943 198 D HN 0.514 nan 8.370 nan 0.000 0.488 199 F N 0.027 119.695 119.950 -0.470 0.000 2.149 199 F HA -0.080 4.447 4.527 -0.000 0.000 0.294 199 F C 2.390 177.690 175.800 -0.833 0.000 1.095 199 F CA 0.475 57.983 58.000 -0.820 0.000 1.276 199 F CB -0.586 37.577 39.000 -1.395 0.000 1.023 199 F HN -0.166 nan 8.300 nan 0.000 0.480 200 V N -0.065 119.513 119.914 -0.560 0.000 2.287 200 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 200 V C 2.315 178.235 176.094 -0.290 0.000 1.053 200 V CA 2.165 64.238 62.300 -0.379 0.000 1.027 200 V CB -0.429 31.147 31.823 -0.412 0.000 0.646 200 V HN 0.219 nan 8.190 nan 0.000 0.447 201 E N 0.072 120.096 120.200 -0.294 0.000 2.033 201 E HA -0.103 4.247 4.350 -0.001 0.000 0.199 201 E C 1.475 177.921 176.600 -0.257 0.000 1.011 201 E CA 1.633 57.892 56.400 -0.235 0.000 0.815 201 E CB -0.386 29.179 29.700 -0.225 0.000 0.755 201 E HN 0.667 nan 8.360 nan 0.000 0.451 202 G N -0.320 108.280 108.800 -0.334 0.000 2.226 202 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.176 202 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.176 202 G C -0.438 174.261 174.900 -0.335 0.000 1.042 202 G CA 0.054 44.939 45.100 -0.358 0.000 0.732 202 G HN 0.071 nan 8.290 nan 0.000 0.494 203 K N 1.374 121.572 120.400 -0.337 0.000 2.449 203 K HA 0.319 4.639 4.320 -0.001 0.000 0.237 203 K C 1.349 177.770 176.600 -0.298 0.000 1.265 203 K CA 0.498 56.621 56.287 -0.274 0.000 1.193 203 K CB 0.343 32.695 32.500 -0.247 0.000 1.515 203 K HN 0.468 nan 8.250 nan 0.000 0.259 204 G N 0.548 109.177 108.800 -0.285 0.000 2.508 204 G HA2 0.364 4.324 3.960 -0.001 0.000 0.278 204 G HA3 0.364 4.324 3.960 -0.001 0.000 0.278 204 G C 0.901 175.692 174.900 -0.181 0.000 1.389 204 G CA -0.521 44.429 45.100 -0.249 0.000 1.050 204 G HN 0.489 nan 8.290 nan 0.000 0.522 205 I N -4.512 115.955 120.570 -0.173 0.000 4.730 205 I HA 0.485 4.655 4.170 -0.001 0.000 0.332 205 I C -0.354 175.645 176.117 -0.197 0.000 1.299 205 I CA -0.440 60.720 61.300 -0.233 0.000 1.294 205 I CB 0.392 38.161 38.000 -0.384 0.000 1.317 205 I HN 0.086 nan 8.210 nan 0.000 0.457 206 F N 2.791 122.829 119.950 0.146 0.000 2.382 206 F HA 0.310 4.837 4.527 -0.001 0.000 0.331 206 F C 1.424 177.448 175.800 0.373 0.000 1.121 206 F CA -0.116 58.048 58.000 0.273 0.000 1.183 206 F CB 0.458 39.717 39.000 0.431 0.000 1.207 206 F HN -0.095 nan 8.300 nan 0.000 0.555 207 D N -0.043 120.645 120.400 0.479 0.000 2.149 207 D HA -0.028 4.611 4.640 -0.001 0.000 0.201 207 D C 0.345 176.808 176.300 0.272 0.000 0.972 207 D CA 1.273 55.472 54.000 0.332 0.000 0.835 207 D CB 0.113 41.041 40.800 0.213 0.000 0.966 207 D HN 0.425 nan 8.370 nan 0.000 0.476 208 S N -1.435 114.316 115.700 0.085 0.000 2.588 208 S HA 0.246 4.716 4.470 -0.001 0.000 0.269 208 S C 0.552 174.753 174.600 -0.665 0.000 1.157 208 S CA -0.792 57.035 58.200 -0.622 0.000 0.824 208 S CB 2.407 65.428 63.200 -0.298 0.000 1.126 208 S HN -0.114 nan 8.310 nan 0.000 0.464 209 E N 1.184 120.609 120.200 -1.292 0.000 2.147 209 E HA -0.234 4.116 4.350 -0.001 0.000 0.199 209 E C 0.810 177.394 176.600 -0.026 0.000 1.005 209 E CA 2.568 58.639 56.400 -0.548 0.000 0.810 209 E CB -0.559 28.813 29.700 -0.546 0.000 0.736 209 E HN 0.731 nan 8.360 nan 0.000 0.460 210 D N -0.208 120.136 120.400 -0.093 0.000 2.178 210 D HA -0.123 4.517 4.640 -0.001 0.000 0.202 210 D C 1.732 178.066 176.300 0.055 0.000 0.974 210 D CA 1.220 55.230 54.000 0.018 0.000 0.841 210 D CB -0.092 40.715 40.800 0.012 0.000 0.953 210 D HN 0.339 nan 8.370 nan 0.000 0.478 211 E N -0.351 119.898 120.200 0.080 0.000 2.107 211 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 211 E C 1.726 178.286 176.600 -0.066 0.000 0.982 211 E CA 0.374 56.882 56.400 0.180 0.000 0.809 211 E CB -0.045 29.870 29.700 0.358 0.000 0.756 211 E HN 0.273 nan 8.360 nan 0.000 0.459 212 F N 1.530 121.257 119.950 -0.373 0.000 2.069 212 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 212 F C 1.824 177.489 175.800 -0.225 0.000 1.113 212 F CA 1.509 59.041 58.000 -0.780 0.000 1.214 212 F CB -0.501 38.373 39.000 -0.211 0.000 0.978 212 F HN -0.011 nan 8.300 nan 0.000 0.474 213 L N 0.037 121.039 121.223 -0.368 0.000 2.093 213 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 213 L C 2.208 178.971 176.870 -0.177 0.000 1.085 213 L CA 1.811 56.441 54.840 -0.348 0.000 0.755 213 L CB -0.788 41.254 42.059 -0.029 0.000 0.904 213 L HN 0.199 nan 8.230 nan 0.000 0.435 214 D N -1.053 119.306 120.400 -0.069 0.000 2.117 214 D HA -0.255 4.384 4.640 -0.001 0.000 0.198 214 D C 2.061 178.303 176.300 -0.097 0.000 0.982 214 D CA 0.969 54.992 54.000 0.038 0.000 0.828 214 D CB -0.026 40.905 40.800 0.219 0.000 0.967 214 D HN 0.277 nan 8.370 nan 0.000 0.464 215 Y N -0.498 119.474 120.300 -0.547 0.000 2.097 215 Y HA -0.205 4.345 4.550 -0.001 0.000 0.282 215 Y C 1.736 177.287 175.900 -0.582 0.000 1.152 215 Y CA 1.907 59.435 58.100 -0.954 0.000 1.136 215 Y CB -0.516 37.327 38.460 -1.029 0.000 0.975 215 Y HN 0.084 nan 8.280 nan 0.000 0.498 216 W N 0.316 121.461 121.300 -0.258 0.000 2.465 216 W HA -0.051 4.609 4.660 -0.000 0.000 0.268 216 W C 2.320 178.684 176.519 -0.259 0.000 1.242 216 W CA 0.890 58.031 57.345 -0.340 0.000 1.248 216 W CB -0.102 29.089 29.460 -0.448 0.000 1.118 216 W HN -0.087 nan 8.180 nan 0.000 0.587 217 R N -0.097 120.389 120.500 -0.023 0.000 2.240 217 R HA 0.013 4.352 4.340 -0.001 0.000 0.203 217 R C 1.071 177.382 176.300 0.019 0.000 1.011 217 R CA 0.738 56.841 56.100 0.005 0.000 1.007 217 R CB -0.209 30.094 30.300 0.005 0.000 0.911 217 R HN 0.250 nan 8.270 nan 0.000 0.468 218 N N -0.537 118.150 118.700 -0.021 0.000 2.184 218 N HA -0.036 4.704 4.740 -0.001 0.000 0.206 218 N C -0.728 174.601 175.510 -0.300 0.000 1.151 218 N CA -0.076 52.946 53.050 -0.047 0.000 0.878 218 N CB 0.623 39.177 38.487 0.112 0.000 1.014 218 N HN 0.089 nan 8.380 nan 0.000 0.512 219 Y N 3.175 123.151 120.300 -0.540 0.000 2.496 219 Y HA -0.020 4.530 4.550 -0.001 0.000 0.334 219 Y C 0.475 176.072 175.900 -0.505 0.000 1.080 219 Y CA -0.020 57.583 58.100 -0.828 0.000 1.355 219 Y CB 0.365 38.271 38.460 -0.924 0.000 1.193 219 Y HN -0.088 nan 8.280 nan 0.000 0.523 220 E N 5.911 125.696 120.200 -0.692 0.000 2.373 220 E HA 0.050 4.400 4.350 -0.001 0.000 0.267 220 E C 0.825 177.287 176.600 -0.229 0.000 1.032 220 E CA -0.093 56.075 56.400 -0.387 0.000 0.889 220 E CB 0.800 30.243 29.700 -0.428 0.000 0.984 220 E HN 0.804 nan 8.360 nan 0.000 0.425 221 R N 0.514 121.036 120.500 0.038 0.000 2.200 221 R HA -0.075 4.265 4.340 -0.001 0.000 0.234 221 R C 1.005 177.355 176.300 0.083 0.000 1.127 221 R CA 1.261 57.470 56.100 0.183 0.000 0.989 221 R CB -0.125 30.249 30.300 0.123 0.000 0.869 221 R HN 0.601 nan 8.270 nan 0.000 0.459 222 T N -4.448 110.077 114.554 -0.047 0.000 2.883 222 T HA 0.189 4.539 4.350 -0.001 0.000 0.296 222 T C 0.925 175.546 174.700 -0.132 0.000 1.117 222 T CA -0.454 61.617 62.100 -0.049 0.000 1.006 222 T CB 1.820 70.670 68.868 -0.029 0.000 1.191 222 T HN -0.022 nan 8.240 nan 0.000 0.508 223 S N 0.176 115.821 115.700 -0.092 0.000 2.423 223 S HA -0.194 4.276 4.470 -0.001 0.000 0.231 223 S C 1.884 176.416 174.600 -0.114 0.000 1.014 223 S CA 1.297 59.428 58.200 -0.115 0.000 0.965 223 S CB -0.727 62.441 63.200 -0.054 0.000 0.785 223 S HN 0.804 nan 8.310 nan 0.000 0.495 224 Q N 0.877 120.626 119.800 -0.084 0.000 2.030 224 Q HA -0.053 4.287 4.340 -0.001 0.000 0.204 224 Q C 2.184 178.124 176.000 -0.101 0.000 0.986 224 Q CA 1.938 57.698 55.803 -0.072 0.000 0.843 224 Q CB -0.375 28.334 28.738 -0.050 0.000 0.904 224 Q HN 0.655 nan 8.270 nan 0.000 0.420 225 L N -0.069 121.078 121.223 -0.126 0.000 2.131 225 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 225 L C 2.527 179.248 176.870 -0.249 0.000 1.092 225 L CA 1.192 55.935 54.840 -0.162 0.000 0.759 225 L CB -0.236 41.725 42.059 -0.165 0.000 0.903 225 L HN 0.190 nan 8.230 nan 0.000 0.435 226 R N -0.682 119.631 120.500 -0.311 0.000 2.200 226 R HA -0.016 4.324 4.340 -0.001 0.000 0.208 226 R C 1.657 177.788 176.300 -0.282 0.000 1.033 226 R CA 0.485 56.326 56.100 -0.432 0.000 1.000 226 R CB -0.198 29.762 30.300 -0.568 0.000 0.906 226 R HN 0.311 nan 8.270 nan 0.000 0.462 227 N N 0.927 119.522 118.700 -0.174 0.000 2.512 227 N HA -0.082 4.658 4.740 -0.001 0.000 0.183 227 N C -0.037 175.429 175.510 -0.075 0.000 1.073 227 N CA 1.052 54.042 53.050 -0.101 0.000 0.911 227 N CB 0.143 38.591 38.487 -0.065 0.000 0.964 227 N HN 0.151 nan 8.380 nan 0.000 0.447 228 D N -0.783 119.559 120.400 -0.096 0.000 2.388 228 D HA 0.148 4.788 4.640 -0.001 0.000 0.221 228 D C 0.988 177.251 176.300 -0.061 0.000 1.133 228 D CA 0.189 54.158 54.000 -0.053 0.000 0.831 228 D CB 0.833 41.605 40.800 -0.046 0.000 0.962 228 D HN 0.203 nan 8.370 nan 0.000 0.502 229 K N -0.740 119.580 120.400 -0.134 0.000 2.850 229 K HA 0.172 4.491 4.320 -0.001 0.000 0.262 229 K C -1.226 175.287 176.600 -0.145 0.000 2.026 229 K CA -0.352 55.803 56.287 -0.219 0.000 1.108 229 K CB 0.818 33.027 32.500 -0.485 0.000 2.419 229 K HN 0.024 nan 8.250 nan 0.000 0.398 230 Y N -1.070 118.999 120.300 -0.385 0.000 2.581 230 Y HA 0.495 5.045 4.550 -0.001 0.000 0.337 230 Y C -0.650 175.099 175.900 -0.252 0.000 1.108 230 Y CA -0.927 57.035 58.100 -0.230 0.000 1.033 230 Y CB 1.224 39.588 38.460 -0.159 0.000 1.318 230 Y HN 0.313 nan 8.280 nan 0.000 0.459 231 N N 0.801 119.562 118.700 0.102 0.000 2.118 231 N HA 0.112 4.852 4.740 -0.001 0.000 0.226 231 N C -1.375 174.292 175.510 0.263 0.000 1.305 231 N CA 0.142 53.213 53.050 0.035 0.000 0.890 231 N CB 0.430 38.893 38.487 -0.040 0.000 1.118 231 N HN 0.940 nan 8.380 nan 0.000 0.511 232 N N -1.044 117.885 118.700 0.382 0.000 2.927 232 N HA 0.138 4.877 4.740 -0.001 0.000 0.248 232 N C 0.341 176.036 175.510 0.308 0.000 1.443 232 N CA -0.700 52.523 53.050 0.288 0.000 0.870 232 N CB 0.227 38.781 38.487 0.113 0.000 1.444 232 N HN -0.319 nan 8.380 nan 0.000 0.519 233 I N 0.168 120.722 120.570 -0.027 0.000 2.248 233 I HA -0.207 3.963 4.170 -0.001 0.000 0.248 233 I C 2.036 178.236 176.117 0.138 0.000 1.107 233 I CA 1.610 62.886 61.300 -0.040 0.000 1.373 233 I CB -1.026 36.772 38.000 -0.337 0.000 1.055 233 I HN 0.802 nan 8.210 nan 0.000 0.418 234 S N 0.277 116.019 115.700 0.071 0.000 2.343 234 S HA -0.229 4.241 4.470 -0.001 0.000 0.219 234 S C 1.950 176.612 174.600 0.103 0.000 1.033 234 S CA 1.771 60.008 58.200 0.062 0.000 1.014 234 S CB -0.383 62.834 63.200 0.028 0.000 0.915 234 S HN 0.599 nan 8.310 nan 0.000 0.435 235 E N -0.703 119.587 120.200 0.149 0.000 2.153 235 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 235 E C 1.889 178.622 176.600 0.221 0.000 0.988 235 E CA 1.386 57.893 56.400 0.179 0.000 0.811 235 E CB -0.328 29.489 29.700 0.196 0.000 0.746 235 E HN 0.801 nan 8.360 nan 0.000 0.466 236 Y N 1.843 122.185 120.300 0.069 0.000 2.145 236 Y HA -0.174 4.376 4.550 -0.000 0.000 0.286 236 Y C 2.111 178.049 175.900 0.063 0.000 1.145 236 Y CA 1.548 59.515 58.100 -0.221 0.000 1.148 236 Y CB -0.149 38.116 38.460 -0.325 0.000 0.981 236 Y HN -0.207 nan 8.280 nan 0.000 0.507 237 R N 0.362 120.764 120.500 -0.163 0.000 2.091 237 R HA -0.216 4.124 4.340 -0.001 0.000 0.238 237 R C 2.345 178.603 176.300 -0.071 0.000 1.136 237 R CA 1.474 57.460 56.100 -0.189 0.000 0.959 237 R CB -0.593 29.692 30.300 -0.024 0.000 0.856 237 R HN 0.469 nan 8.270 nan 0.000 0.437 238 N N 0.100 118.809 118.700 0.015 0.000 2.244 238 N HA -0.201 4.538 4.740 -0.001 0.000 0.183 238 N C 1.559 177.158 175.510 0.148 0.000 1.016 238 N CA 1.058 54.146 53.050 0.063 0.000 0.866 238 N CB -0.076 38.448 38.487 0.061 0.000 0.980 238 N HN 0.301 nan 8.380 nan 0.000 0.430 239 W N 1.393 122.652 121.300 -0.067 0.000 2.418 239 W HA 0.032 4.692 4.660 -0.000 0.000 0.292 239 W C 2.004 178.455 176.519 -0.112 0.000 1.213 239 W CA 0.513 57.827 57.345 -0.051 0.000 1.283 239 W CB -0.226 29.220 29.460 -0.024 0.000 1.119 239 W HN -0.053 nan 8.180 nan 0.000 0.542 240 I N 0.060 120.483 120.570 -0.244 0.000 2.142 240 I HA -0.307 3.863 4.170 -0.001 0.000 0.240 240 I C 2.267 178.231 176.117 -0.255 0.000 1.078 240 I CA 1.642 62.711 61.300 -0.384 0.000 1.343 240 I CB -1.849 35.938 38.000 -0.356 0.000 1.046 240 I HN 0.094 nan 8.210 nan 0.000 0.405 241 Y N 2.499 122.665 120.300 -0.224 0.000 2.081 241 Y HA -0.260 4.290 4.550 -0.001 0.000 0.280 241 Y C 2.668 178.474 175.900 -0.157 0.000 1.163 241 Y CA 1.869 59.876 58.100 -0.154 0.000 1.135 241 Y CB -0.299 38.102 38.460 -0.098 0.000 0.970 241 Y HN 0.078 nan 8.280 nan 0.000 0.498 242 R N 0.191 120.706 120.500 0.026 0.000 2.377 242 R HA -0.002 4.337 4.340 -0.001 0.000 0.207 242 R C 0.977 177.139 176.300 -0.229 0.000 1.075 242 R CA 0.843 56.905 56.100 -0.062 0.000 1.035 242 R CB -0.707 29.616 30.300 0.038 0.000 0.857 242 R HN 0.637 nan 8.270 nan 0.000 0.475 243 G N 1.493 110.091 108.800 -0.336 0.000 2.215 243 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.198 243 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.198 243 G C -0.222 174.397 174.900 -0.469 0.000 1.047 243 G CA -0.253 44.639 45.100 -0.348 0.000 0.747 243 G HN 0.343 nan 8.290 nan 0.000 0.495 244 R N -2.028 117.986 120.500 -0.811 0.000 3.188 244 R HA -0.024 4.316 4.340 -0.001 0.000 0.247 244 R C 0.628 176.339 176.300 -0.983 0.000 0.918 244 R CA 2.270 57.469 56.100 -1.503 0.000 0.629 244 R CB -2.047 27.652 30.300 -1.002 0.000 1.087 244 R HN 2.079 nan 8.270 nan 0.000 0.462 245 K N 0.000 119.919 120.400 -0.802 0.000 2.780 245 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 245 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 245 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543