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 1jad_1_A DATA FIRST_RESID 3 DATA SEQUENCE NXKEVTQLPE PQTASLAELQ QXKLFLKLLK KQEKELKELE RKGSKRREEL DATA SEQUENCE LQKYSVLFLE PVYPRGLDSQ VVELKERLEX ELIHLGEEYH DGIRRRKEQH DATA SEQUENCE ATEQTAKITE LAREKQIAEL KALKESSESN IKDIKKKLEA KRLDRIQVXX DATA SEQUENCE RSTSDKAAQE RLKKEINNSH IQEVVQTIKL LTEKTARYQQ KLEEKQAENL DATA SEQUENCE RAIQEKEGQL QQEAVAEYEE KLKTLTVEVQ EXVKNYXKEV FP 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.509 175.510 -0.002 0.000 1.280 3 N CA 0.000 53.050 53.050 0.000 0.000 0.885 3 N CB 0.000 38.488 38.487 0.001 0.000 1.341 6 E N 1.629 121.824 120.200 -0.009 0.000 2.122 6 E HA -0.009 4.341 4.350 0.000 0.000 0.190 6 E C 1.642 178.232 176.600 -0.016 0.000 0.977 6 E CA 1.545 57.939 56.400 -0.010 0.000 0.820 6 E CB 0.357 30.053 29.700 -0.005 0.000 0.770 6 E HN 0.210 nan 8.360 nan 0.000 0.462 7 V N -0.937 118.965 119.914 -0.019 0.000 3.647 7 V HA 0.146 4.266 4.120 0.000 0.000 0.279 7 V C 1.361 177.432 176.094 -0.038 0.000 1.314 7 V CA 0.871 63.156 62.300 -0.024 0.000 1.125 7 V CB 0.074 31.887 31.823 -0.016 0.000 0.907 7 V HN 0.206 nan 8.190 nan 0.000 0.434 8 T N -2.440 112.085 114.554 -0.049 0.000 3.296 8 T HA 0.288 4.639 4.350 0.000 0.000 0.285 8 T C 0.296 174.926 174.700 -0.116 0.000 1.014 8 T CA -0.176 61.877 62.100 -0.078 0.000 0.920 8 T CB -0.018 68.808 68.868 -0.069 0.000 1.143 8 T HN 0.549 nan 8.240 nan 0.000 0.522 9 Q N 1.646 121.391 119.800 -0.092 0.000 2.288 9 Q HA 0.592 4.932 4.340 0.000 0.000 0.258 9 Q C -1.056 174.856 176.000 -0.147 0.000 0.957 9 Q CA -0.446 55.296 55.803 -0.100 0.000 0.919 9 Q CB 0.529 29.241 28.738 -0.043 0.000 1.185 9 Q HN 0.560 nan 8.270 nan 0.000 0.408 10 L N 5.094 126.172 121.223 -0.241 0.000 2.333 10 L HA 0.580 4.920 4.340 0.000 0.000 0.263 10 L C -2.252 174.601 176.870 -0.028 0.000 1.014 10 L CA -2.740 51.944 54.840 -0.260 0.000 0.820 10 L CB 2.044 43.713 42.059 -0.651 0.000 1.352 10 L HN 0.616 nan 8.230 nan 0.000 0.421 11 P HA 0.030 nan 4.420 nan 0.000 0.269 11 P C -0.906 176.548 177.300 0.257 0.000 1.252 11 P CA -0.384 62.791 63.100 0.124 0.000 0.780 11 P CB 0.185 31.929 31.700 0.073 0.000 0.829 12 E N 4.731 125.070 120.200 0.232 0.000 2.480 12 E HA 0.017 4.367 4.350 0.000 0.000 0.258 12 E C -2.197 174.426 176.600 0.038 0.000 0.984 12 E CA -1.789 54.692 56.400 0.134 0.000 0.930 12 E CB -0.722 29.010 29.700 0.053 0.000 0.936 12 E HN 0.317 nan 8.360 nan 0.000 0.466 13 P HA -0.100 nan 4.420 nan 0.000 0.258 13 P C -0.822 176.458 177.300 -0.033 0.000 1.172 13 P CA 0.827 63.902 63.100 -0.041 0.000 0.762 13 P CB 0.041 31.674 31.700 -0.110 0.000 0.764 14 Q N 0.991 120.784 119.800 -0.012 0.000 2.378 14 Q HA 0.613 4.953 4.340 0.000 0.000 0.262 14 Q C -1.563 174.430 176.000 -0.010 0.000 0.978 14 Q CA -0.812 54.982 55.803 -0.014 0.000 0.918 14 Q CB 1.175 29.907 28.738 -0.010 0.000 1.415 14 Q HN 0.120 nan 8.270 nan 0.000 0.409 15 T N 1.469 116.013 114.554 -0.016 0.000 2.876 15 T HA 0.767 5.117 4.350 0.000 0.000 0.289 15 T C -0.233 174.453 174.700 -0.023 0.000 1.014 15 T CA -0.145 61.944 62.100 -0.017 0.000 0.986 15 T CB 1.610 70.466 68.868 -0.019 0.000 1.021 15 T HN 0.832 nan 8.240 nan 0.000 0.458 16 A N 2.672 125.477 122.820 -0.024 0.000 2.586 16 A HA 0.428 4.748 4.320 0.000 0.000 0.231 16 A C 0.931 178.491 177.584 -0.040 0.000 1.055 16 A CA -0.095 51.923 52.037 -0.031 0.000 0.756 16 A CB -0.267 18.712 19.000 -0.036 0.000 0.988 16 A HN 0.958 nan 8.150 nan 0.000 0.509 17 S N 1.798 117.472 115.700 -0.042 0.000 2.681 17 S HA 0.410 4.880 4.470 0.000 0.000 0.270 17 S C 1.140 175.700 174.600 -0.067 0.000 1.209 17 S CA -0.369 57.803 58.200 -0.047 0.000 0.988 17 S CB 0.757 63.934 63.200 -0.037 0.000 1.006 17 S HN 0.770 nan 8.310 nan 0.000 0.558 18 L N 0.261 121.441 121.223 -0.071 0.000 2.191 18 L HA -0.085 4.255 4.340 0.000 0.000 0.212 18 L C 2.644 179.447 176.870 -0.112 0.000 1.103 18 L CA 1.632 56.411 54.840 -0.103 0.000 0.769 18 L CB -0.992 41.018 42.059 -0.082 0.000 0.908 18 L HN 0.974 nan 8.230 nan 0.000 0.438 19 A N -0.203 122.574 122.820 -0.072 0.000 1.873 19 A HA -0.218 4.102 4.320 0.000 0.000 0.215 19 A C 2.014 179.563 177.584 -0.057 0.000 1.186 19 A CA 1.502 53.506 52.037 -0.054 0.000 0.616 19 A CB -0.393 18.588 19.000 -0.032 0.000 0.823 19 A HN 0.517 nan 8.150 nan 0.000 0.442 20 E N -0.055 120.112 120.200 -0.056 0.000 2.077 20 E HA -0.141 4.209 4.350 0.000 0.000 0.193 20 E C 1.915 178.475 176.600 -0.068 0.000 0.989 20 E CA 1.176 57.547 56.400 -0.047 0.000 0.800 20 E CB -0.302 29.375 29.700 -0.039 0.000 0.746 20 E HN 0.623 nan 8.360 nan 0.000 0.452 21 L N 0.650 121.802 121.223 -0.118 0.000 2.156 21 L HA -0.166 4.174 4.340 0.000 0.000 0.208 21 L C 2.122 178.808 176.870 -0.307 0.000 1.095 21 L CA 0.948 55.677 54.840 -0.185 0.000 0.770 21 L CB -0.265 41.658 42.059 -0.227 0.000 0.914 21 L HN 0.087 nan 8.230 nan 0.000 0.439 22 Q N -0.434 119.174 119.800 -0.320 0.000 2.515 22 Q HA -0.030 4.310 4.340 0.000 0.000 0.212 22 Q C 0.145 176.202 176.000 0.096 0.000 0.970 22 Q CA 0.317 55.938 55.803 -0.303 0.000 0.941 22 Q CB 0.239 28.893 28.738 -0.139 0.000 0.998 22 Q HN 0.442 nan 8.270 nan 0.000 0.518 26 L N 1.693 122.956 121.223 0.066 0.000 2.064 26 L HA -0.191 4.149 4.340 0.000 0.000 0.216 26 L C 2.225 179.143 176.870 0.081 0.000 1.077 26 L CA 2.018 56.895 54.840 0.062 0.000 0.766 26 L CB -0.699 41.401 42.059 0.069 0.000 0.890 26 L HN 0.250 nan 8.230 nan 0.000 0.435 27 F N -0.453 119.494 119.950 -0.006 0.000 2.113 27 F HA -0.176 4.352 4.527 0.001 0.000 0.297 27 F C 2.252 178.044 175.800 -0.013 0.000 1.103 27 F CA 1.387 59.382 58.000 -0.008 0.000 1.248 27 F CB -0.258 38.738 39.000 -0.007 0.000 0.999 27 F HN -0.079 nan 8.300 nan 0.000 0.475 28 L N 0.609 121.843 121.223 0.018 0.000 2.131 28 L HA -0.233 4.107 4.340 0.000 0.000 0.210 28 L C 2.530 179.321 176.870 -0.132 0.000 1.092 28 L CA 1.789 56.580 54.840 -0.082 0.000 0.759 28 L CB -0.785 41.287 42.059 0.023 0.000 0.903 28 L HN 0.241 nan 8.230 nan 0.000 0.435 29 K N 0.311 120.659 120.400 -0.087 0.000 2.057 29 K HA -0.222 4.098 4.320 0.000 0.000 0.206 29 K C 2.130 178.651 176.600 -0.130 0.000 1.050 29 K CA 1.298 57.536 56.287 -0.082 0.000 0.935 29 K CB -0.562 31.912 32.500 -0.043 0.000 0.715 29 K HN 0.081 nan 8.250 nan 0.000 0.439 30 L N 1.901 123.017 121.223 -0.178 0.000 2.012 30 L HA -0.100 4.240 4.340 0.000 0.000 0.210 30 L C 2.146 178.847 176.870 -0.281 0.000 1.073 30 L CA 1.533 56.247 54.840 -0.210 0.000 0.748 30 L CB -0.438 41.475 42.059 -0.242 0.000 0.891 30 L HN 0.277 nan 8.230 nan 0.000 0.431 31 L N -0.684 120.303 121.223 -0.394 0.000 2.079 31 L HA -0.263 4.077 4.340 0.000 0.000 0.210 31 L C 2.638 179.366 176.870 -0.237 0.000 1.081 31 L CA 1.627 56.253 54.840 -0.356 0.000 0.752 31 L CB -0.652 41.191 42.059 -0.359 0.000 0.896 31 L HN 0.323 nan 8.230 nan 0.000 0.433 32 K N 0.058 120.352 120.400 -0.178 0.000 2.057 32 K HA -0.212 4.108 4.320 0.000 0.000 0.206 32 K C 2.161 178.693 176.600 -0.114 0.000 1.050 32 K CA 1.218 57.432 56.287 -0.120 0.000 0.935 32 K CB -0.074 32.376 32.500 -0.084 0.000 0.715 32 K HN 0.192 nan 8.250 nan 0.000 0.439 33 K N 1.580 121.910 120.400 -0.118 0.000 2.002 33 K HA -0.195 4.125 4.320 0.000 0.000 0.209 33 K C 2.067 178.601 176.600 -0.111 0.000 1.048 33 K CA 1.521 57.756 56.287 -0.087 0.000 0.930 33 K CB 0.058 32.517 32.500 -0.067 0.000 0.714 33 K HN 0.121 nan 8.250 nan 0.000 0.438 34 Q N 0.069 119.740 119.800 -0.216 0.000 2.181 34 Q HA -0.220 4.120 4.340 0.000 0.000 0.205 34 Q C 1.848 177.635 176.000 -0.354 0.000 0.980 34 Q CA 1.621 57.153 55.803 -0.450 0.000 0.862 34 Q CB -0.054 28.121 28.738 -0.938 0.000 0.905 34 Q HN 0.304 nan 8.270 nan 0.000 0.429 35 E N 0.750 120.813 120.200 -0.229 0.000 2.285 35 E HA -0.110 4.240 4.350 0.000 0.000 0.194 35 E C 1.448 178.016 176.600 -0.053 0.000 0.997 35 E CA 0.836 57.161 56.400 -0.125 0.000 0.845 35 E CB 0.221 29.860 29.700 -0.103 0.000 0.782 35 E HN 0.064 nan 8.360 nan 0.000 0.491 36 K N 0.459 120.831 120.400 -0.047 0.000 2.062 36 K HA -0.059 4.261 4.320 0.000 0.000 0.205 36 K C 1.986 178.595 176.600 0.015 0.000 1.051 36 K CA 1.150 57.429 56.287 -0.014 0.000 0.941 36 K CB -0.169 32.322 32.500 -0.017 0.000 0.719 36 K HN 0.300 nan 8.250 nan 0.000 0.440 37 E N 0.935 121.156 120.200 0.035 0.000 2.118 37 E HA -0.124 4.226 4.350 0.000 0.000 0.195 37 E C 2.073 178.730 176.600 0.095 0.000 0.992 37 E CA 0.745 57.194 56.400 0.082 0.000 0.804 37 E CB -0.106 29.693 29.700 0.165 0.000 0.741 37 E HN 0.185 nan 8.360 nan 0.000 0.458 38 L N 0.637 121.922 121.223 0.103 0.000 2.141 38 L HA -0.158 4.182 4.340 0.000 0.000 0.209 38 L C 2.222 179.135 176.870 0.071 0.000 1.094 38 L CA 1.103 56.000 54.840 0.094 0.000 0.763 38 L CB -0.242 41.866 42.059 0.083 0.000 0.908 38 L HN 0.045 nan 8.230 nan 0.000 0.437 39 K N -0.013 120.418 120.400 0.051 0.000 2.167 39 K HA -0.100 4.220 4.320 0.000 0.000 0.203 39 K C 1.908 178.538 176.600 0.049 0.000 1.052 39 K CA 0.853 57.169 56.287 0.047 0.000 0.956 39 K CB 0.053 32.570 32.500 0.027 0.000 0.735 39 K HN 0.346 nan 8.250 nan 0.000 0.451 40 E N 1.071 121.297 120.200 0.045 0.000 2.072 40 E HA -0.134 4.217 4.350 0.000 0.000 0.191 40 E C 1.996 178.628 176.600 0.055 0.000 0.985 40 E CA 0.821 57.245 56.400 0.039 0.000 0.801 40 E CB -0.060 29.659 29.700 0.032 0.000 0.750 40 E HN 0.196 nan 8.360 nan 0.000 0.452 41 L N 1.003 122.269 121.223 0.072 0.000 2.083 41 L HA -0.201 4.139 4.340 0.000 0.000 0.209 41 L C 2.661 179.642 176.870 0.185 0.000 1.083 41 L CA 1.205 56.108 54.840 0.105 0.000 0.752 41 L CB -0.317 41.789 42.059 0.078 0.000 0.899 41 L HN 0.195 nan 8.230 nan 0.000 0.433 42 E N 0.224 120.524 120.200 0.167 0.000 2.150 42 E HA -0.197 4.153 4.350 0.000 0.000 0.193 42 E C 2.312 178.944 176.600 0.053 0.000 0.985 42 E CA 0.749 57.253 56.400 0.173 0.000 0.814 42 E CB 0.200 29.980 29.700 0.134 0.000 0.752 42 E HN 0.413 nan 8.360 nan 0.000 0.466 43 R N 0.441 120.965 120.500 0.039 0.000 2.055 43 R HA -0.061 4.279 4.340 0.000 0.000 0.228 43 R C 2.460 178.753 176.300 -0.012 0.000 1.143 43 R CA 1.417 57.520 56.100 0.005 0.000 0.945 43 R CB -0.225 30.081 30.300 0.010 0.000 0.841 43 R HN 0.054 nan 8.270 nan 0.000 0.429 44 K N 0.063 120.469 120.400 0.010 0.000 2.152 44 K HA -0.116 4.204 4.320 0.000 0.000 0.206 44 K C 2.107 178.687 176.600 -0.034 0.000 1.048 44 K CA 1.317 57.604 56.287 0.001 0.000 0.933 44 K CB -0.250 32.267 32.500 0.027 0.000 0.721 44 K HN 0.321 nan 8.250 nan 0.000 0.447 45 G N 0.369 109.138 108.800 -0.052 0.000 2.402 45 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 45 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 45 G C 1.553 176.256 174.900 -0.329 0.000 1.162 45 G CA 0.835 45.762 45.100 -0.288 0.000 0.777 45 G HN 0.284 nan 8.290 nan 0.000 0.539 46 S N -0.212 115.356 115.700 -0.220 0.000 2.357 46 S HA -0.029 4.441 4.470 0.000 0.000 0.221 46 S C 2.437 176.964 174.600 -0.120 0.000 1.031 46 S CA 1.261 59.357 58.200 -0.172 0.000 0.982 46 S CB -0.214 62.919 63.200 -0.111 0.000 0.853 46 S HN 0.137 nan 8.310 nan 0.000 0.458 47 K N 1.247 121.597 120.400 -0.083 0.000 2.044 47 K HA -0.110 4.210 4.320 0.000 0.000 0.210 47 K C 2.312 178.872 176.600 -0.067 0.000 1.049 47 K CA 1.411 57.662 56.287 -0.059 0.000 0.927 47 K CB -0.590 31.887 32.500 -0.038 0.000 0.713 47 K HN 0.247 nan 8.250 nan 0.000 0.443 48 R N 1.590 122.043 120.500 -0.079 0.000 2.096 48 R HA -0.086 4.254 4.340 0.000 0.000 0.235 48 R C 2.154 178.396 176.300 -0.097 0.000 1.127 48 R CA 1.667 57.722 56.100 -0.074 0.000 0.968 48 R CB -0.393 29.866 30.300 -0.068 0.000 0.861 48 R HN 0.192 nan 8.270 nan 0.000 0.440 49 R N 0.051 120.469 120.500 -0.137 0.000 2.073 49 R HA -0.075 4.265 4.340 0.000 0.000 0.229 49 R C 2.129 178.346 176.300 -0.139 0.000 1.120 49 R CA 1.689 57.697 56.100 -0.154 0.000 0.967 49 R CB -0.291 29.896 30.300 -0.189 0.000 0.862 49 R HN 0.442 nan 8.270 nan 0.000 0.436 50 E N 0.609 120.743 120.200 -0.110 0.000 2.051 50 E HA -0.269 4.081 4.350 0.000 0.000 0.192 50 E C 1.725 178.287 176.600 -0.063 0.000 0.991 50 E CA 1.560 57.910 56.400 -0.083 0.000 0.799 50 E CB -0.041 29.625 29.700 -0.057 0.000 0.748 50 E HN 0.437 nan 8.360 nan 0.000 0.449 51 E N -0.127 120.042 120.200 -0.053 0.000 2.265 51 E HA -0.194 4.156 4.350 0.000 0.000 0.196 51 E C 1.997 178.582 176.600 -0.025 0.000 0.996 51 E CA 0.630 57.011 56.400 -0.031 0.000 0.832 51 E CB 0.035 29.718 29.700 -0.028 0.000 0.756 51 E HN 0.249 nan 8.360 nan 0.000 0.491 52 L N 0.130 121.321 121.223 -0.053 0.000 2.209 52 L HA 0.023 4.363 4.340 0.000 0.000 0.207 52 L C 1.790 178.632 176.870 -0.046 0.000 1.094 52 L CA 1.116 55.932 54.840 -0.041 0.000 0.790 52 L CB -0.009 41.990 42.059 -0.099 0.000 0.932 52 L HN 0.172 nan 8.230 nan 0.000 0.447 53 L N -0.994 120.148 121.223 -0.135 0.000 2.131 53 L HA -0.121 4.219 4.340 0.000 0.000 0.206 53 L C 2.534 179.439 176.870 0.059 0.000 1.087 53 L CA 0.959 55.678 54.840 -0.202 0.000 0.767 53 L CB -0.616 41.211 42.059 -0.387 0.000 0.917 53 L HN 0.327 nan 8.230 nan 0.000 0.441 54 Q N 1.414 121.240 119.800 0.043 0.000 2.112 54 Q HA -0.279 4.061 4.340 0.000 0.000 0.206 54 Q C 2.103 178.138 176.000 0.059 0.000 0.987 54 Q CA 2.005 57.846 55.803 0.064 0.000 0.858 54 Q CB -0.256 28.499 28.738 0.028 0.000 0.905 54 Q HN 0.303 nan 8.270 nan 0.000 0.420 55 K N -1.233 119.198 120.400 0.051 0.000 2.063 55 K HA -0.196 4.124 4.320 0.000 0.000 0.208 55 K C 1.199 177.749 176.600 -0.083 0.000 1.048 55 K CA 1.491 57.778 56.287 0.001 0.000 0.928 55 K CB -0.247 32.272 32.500 0.032 0.000 0.713 55 K HN 0.326 nan 8.250 nan 0.000 0.442 56 Y N 0.815 121.028 120.300 -0.146 0.000 2.529 56 Y HA 0.052 4.602 4.550 0.000 0.000 0.290 56 Y C 2.113 177.898 175.900 -0.191 0.000 1.177 56 Y CA 0.310 58.225 58.100 -0.308 0.000 1.305 56 Y CB 0.381 38.564 38.460 -0.461 0.000 1.047 56 Y HN 0.116 nan 8.280 nan 0.000 0.522 57 S N -1.135 114.616 115.700 0.086 0.000 2.371 57 S HA -0.105 4.365 4.470 0.000 0.000 0.221 57 S C 2.193 176.817 174.600 0.040 0.000 1.036 57 S CA 1.060 59.316 58.200 0.093 0.000 0.965 57 S CB -0.573 62.678 63.200 0.085 0.000 0.845 57 S HN 0.206 nan 8.310 nan 0.000 0.475 58 V N 2.985 122.898 119.914 -0.003 0.000 2.237 58 V HA -0.162 3.958 4.120 0.000 0.000 0.245 58 V C 2.302 178.384 176.094 -0.020 0.000 1.046 58 V CA 1.600 63.892 62.300 -0.012 0.000 1.007 58 V CB -0.993 30.809 31.823 -0.035 0.000 0.638 58 V HN 0.388 nan 8.190 nan 0.000 0.445 59 L N -1.177 119.974 121.223 -0.121 0.000 2.013 59 L HA -0.228 4.112 4.340 0.000 0.000 0.212 59 L C 2.488 179.403 176.870 0.075 0.000 1.073 59 L CA 2.043 56.799 54.840 -0.140 0.000 0.753 59 L CB -0.746 41.043 42.059 -0.450 0.000 0.890 59 L HN 0.263 nan 8.230 nan 0.000 0.432 60 F N -0.027 119.928 119.950 0.009 0.000 2.075 60 F HA -0.221 4.306 4.527 0.000 0.000 0.297 60 F C 2.169 178.039 175.800 0.117 0.000 1.113 60 F CA 0.642 58.691 58.000 0.081 0.000 1.218 60 F CB -0.090 38.884 39.000 -0.044 0.000 0.984 60 F HN 0.009 nan 8.300 nan 0.000 0.472 61 L N 0.105 121.473 121.223 0.242 0.000 2.627 61 L HA -0.010 4.330 4.340 0.000 0.000 0.233 61 L C 0.132 177.074 176.870 0.120 0.000 1.144 61 L CA -0.072 54.869 54.840 0.168 0.000 0.892 61 L CB -0.633 41.474 42.059 0.081 0.000 1.039 61 L HN 0.013 nan 8.230 nan 0.000 0.442 62 E N 2.552 122.821 120.200 0.116 0.000 2.316 62 E HA 0.155 4.505 4.350 0.000 0.000 0.275 62 E C -1.996 174.635 176.600 0.051 0.000 1.029 62 E CA -2.035 54.409 56.400 0.073 0.000 0.871 62 E CB 0.572 30.310 29.700 0.063 0.000 1.022 62 E HN -0.037 nan 8.360 nan 0.000 0.418 63 P HA -0.008 nan 4.420 nan 0.000 0.269 63 P C -0.859 176.350 177.300 -0.152 0.000 1.209 63 P CA -0.127 62.918 63.100 -0.091 0.000 0.776 63 P CB 0.776 32.406 31.700 -0.117 0.000 0.876 64 V N 3.709 123.480 119.914 -0.238 0.000 2.555 64 V HA 0.230 4.350 4.120 0.000 0.000 0.302 64 V C -0.513 175.336 176.094 -0.408 0.000 1.038 64 V CA -0.542 61.639 62.300 -0.197 0.000 0.887 64 V CB 1.216 32.998 31.823 -0.067 0.000 0.991 64 V HN 0.379 nan 8.190 nan 0.000 0.434 65 Y N 5.370 125.678 120.300 0.013 0.000 2.504 65 Y HA 0.385 4.935 4.550 0.000 0.000 0.339 65 Y C -1.544 174.360 175.900 0.007 0.000 0.974 65 Y CA -2.623 55.481 58.100 0.008 0.000 1.232 65 Y CB 0.649 39.114 38.460 0.007 0.000 1.108 65 Y HN 0.490 nan 8.280 nan 0.000 0.509 66 P HA -0.027 nan 4.420 nan 0.000 0.256 66 P C 0.244 177.580 177.300 0.061 0.000 1.173 66 P CA 0.215 63.339 63.100 0.040 0.000 0.768 66 P CB 1.066 32.773 31.700 0.011 0.000 0.758 67 R N 1.617 122.149 120.500 0.052 0.000 2.446 67 R HA 0.303 4.643 4.340 0.000 0.000 0.254 67 R C 0.790 177.108 176.300 0.030 0.000 0.918 67 R CA 0.292 56.419 56.100 0.045 0.000 1.069 67 R CB 0.698 31.026 30.300 0.048 0.000 1.194 67 R HN 0.680 nan 8.270 nan 0.000 0.534 68 G N -0.949 107.866 108.800 0.025 0.000 2.815 68 G HA2 0.274 4.234 3.960 0.000 0.000 0.305 68 G HA3 0.274 4.234 3.960 0.000 0.000 0.305 68 G C -0.283 174.623 174.900 0.011 0.000 1.277 68 G CA -0.578 44.532 45.100 0.017 0.000 0.795 68 G HN 0.018 nan 8.290 nan 0.000 0.528 69 L N -0.249 120.978 121.223 0.007 0.000 2.515 69 L HA 0.234 4.575 4.340 0.000 0.000 0.202 69 L C 0.834 177.703 176.870 -0.002 0.000 1.056 69 L CA 0.272 55.112 54.840 0.000 0.000 0.847 69 L CB -0.267 41.792 42.059 -0.001 0.000 1.131 69 L HN 0.730 nan 8.230 nan 0.000 0.484 70 D N 0.400 120.802 120.400 0.003 0.000 2.563 70 D HA -0.128 4.512 4.640 0.000 0.000 0.229 70 D C 0.272 176.574 176.300 0.003 0.000 1.159 70 D CA 0.243 54.245 54.000 0.004 0.000 0.869 70 D CB 0.439 41.246 40.800 0.012 0.000 1.203 70 D HN -0.062 nan 8.370 nan 0.000 0.478 71 S N 0.844 116.542 115.700 -0.003 0.000 2.533 71 S HA -0.016 4.454 4.470 0.000 0.000 0.282 71 S C 1.049 175.659 174.600 0.018 0.000 1.304 71 S CA -0.677 57.518 58.200 -0.009 0.000 1.063 71 S CB 0.500 63.684 63.200 -0.027 0.000 0.881 71 S HN 0.535 nan 8.310 nan 0.000 0.493 72 Q N 4.331 124.145 119.800 0.024 0.000 2.360 72 Q HA 0.065 4.405 4.340 0.000 0.000 0.202 72 Q C 1.662 177.731 176.000 0.116 0.000 0.915 72 Q CA 0.303 56.145 55.803 0.065 0.000 0.943 72 Q CB -0.639 28.135 28.738 0.060 0.000 1.064 72 Q HN 0.547 nan 8.270 nan 0.000 0.511 73 V N 0.552 120.511 119.914 0.074 0.000 2.535 73 V HA -0.133 3.987 4.120 0.000 0.000 0.246 73 V C 2.049 178.240 176.094 0.162 0.000 1.045 73 V CA 0.921 63.281 62.300 0.099 0.000 1.058 73 V CB 0.041 31.814 31.823 -0.083 0.000 0.689 73 V HN 0.171 nan 8.190 nan 0.000 0.461 74 V N 0.411 120.384 119.914 0.098 0.000 2.358 74 V HA -0.150 3.970 4.120 0.000 0.000 0.246 74 V C 2.621 178.805 176.094 0.151 0.000 1.047 74 V CA 2.002 64.368 62.300 0.109 0.000 1.035 74 V CB -0.804 31.055 31.823 0.058 0.000 0.658 74 V HN 0.573 nan 8.190 nan 0.000 0.452 75 E N 0.295 120.577 120.200 0.137 0.000 2.147 75 E HA -0.232 4.118 4.350 0.000 0.000 0.199 75 E C 2.125 178.839 176.600 0.191 0.000 1.005 75 E CA 1.432 57.912 56.400 0.133 0.000 0.810 75 E CB -0.229 29.536 29.700 0.109 0.000 0.736 75 E HN 0.539 nan 8.360 nan 0.000 0.460 76 L N 0.156 121.561 121.223 0.303 0.000 2.253 76 L HA 0.007 4.347 4.340 0.000 0.000 0.205 76 L C 2.624 179.793 176.870 0.498 0.000 1.078 76 L CA 0.438 55.535 54.840 0.428 0.000 0.805 76 L CB -0.254 42.149 42.059 0.573 0.000 0.963 76 L HN 0.007 nan 8.230 nan 0.000 0.459 77 K N 0.980 121.691 120.400 0.518 0.000 2.009 77 K HA -0.230 4.090 4.320 0.000 0.000 0.210 77 K C 1.870 178.591 176.600 0.200 0.000 1.049 77 K CA 1.881 58.421 56.287 0.421 0.000 0.929 77 K CB 0.019 32.685 32.500 0.276 0.000 0.714 77 K HN 0.314 nan 8.250 nan 0.000 0.440 78 E N -0.057 120.232 120.200 0.148 0.000 2.106 78 E HA -0.204 4.146 4.350 0.000 0.000 0.192 78 E C 2.240 178.863 176.600 0.039 0.000 0.984 78 E CA 0.837 57.280 56.400 0.073 0.000 0.806 78 E CB -0.101 29.637 29.700 0.063 0.000 0.750 78 E HN 0.287 nan 8.360 nan 0.000 0.458 79 R N 0.864 121.417 120.500 0.089 0.000 2.096 79 R HA -0.164 4.176 4.340 0.000 0.000 0.235 79 R C 2.389 178.673 176.300 -0.026 0.000 1.127 79 R CA 0.824 56.972 56.100 0.079 0.000 0.968 79 R CB -0.141 30.272 30.300 0.189 0.000 0.861 79 R HN 0.130 nan 8.270 nan 0.000 0.440 80 L N 1.422 122.551 121.223 -0.156 0.000 2.027 80 L HA -0.031 4.309 4.340 0.000 0.000 0.206 80 L C 0.444 177.103 176.870 -0.352 0.000 1.074 80 L CA 1.572 56.025 54.840 -0.646 0.000 0.745 80 L CB -0.470 41.157 42.059 -0.720 0.000 0.898 80 L HN 0.149 nan 8.230 nan 0.000 0.433 84 L N 1.377 122.511 121.223 -0.150 0.000 2.095 84 L HA -0.004 4.336 4.340 0.000 0.000 0.204 84 L C 2.271 179.122 176.870 -0.033 0.000 1.080 84 L CA 0.655 55.427 54.840 -0.113 0.000 0.759 84 L CB -0.163 41.805 42.059 -0.151 0.000 0.914 84 L HN 0.162 nan 8.230 nan 0.000 0.439 85 I N -0.006 120.545 120.570 -0.032 0.000 2.127 85 I HA -0.360 3.810 4.170 0.000 0.000 0.241 85 I C 2.501 178.714 176.117 0.161 0.000 1.075 85 I CA 1.948 63.276 61.300 0.047 0.000 1.334 85 I CB -1.361 36.654 38.000 0.025 0.000 1.040 85 I HN 0.395 nan 8.210 nan 0.000 0.405 86 H N -0.195 118.885 119.070 0.016 0.000 2.352 86 H HA -0.213 4.343 4.556 0.000 0.000 0.299 86 H C 2.170 177.520 175.328 0.036 0.000 1.097 86 H CA 1.109 57.175 56.048 0.030 0.000 1.311 86 H CB 0.041 29.815 29.762 0.020 0.000 1.377 86 H HN 0.162 nan 8.280 nan 0.000 0.504 87 L N 0.860 122.167 121.223 0.140 0.000 2.083 87 L HA -0.061 4.279 4.340 0.000 0.000 0.209 87 L C 2.477 179.400 176.870 0.088 0.000 1.083 87 L CA 1.852 56.733 54.840 0.070 0.000 0.752 87 L CB -0.822 41.232 42.059 -0.009 0.000 0.899 87 L HN 0.217 nan 8.230 nan 0.000 0.433 88 G N -1.216 107.648 108.800 0.108 0.000 2.402 88 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 88 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 88 G C 1.417 176.479 174.900 0.269 0.000 1.162 88 G CA 0.716 45.923 45.100 0.179 0.000 0.777 88 G HN 0.529 nan 8.290 nan 0.000 0.539 89 E N -0.058 120.277 120.200 0.225 0.000 2.058 89 E HA -0.144 4.206 4.350 0.000 0.000 0.194 89 E C 2.399 179.122 176.600 0.204 0.000 0.997 89 E CA 0.982 57.518 56.400 0.227 0.000 0.801 89 E CB -0.066 29.724 29.700 0.151 0.000 0.746 89 E HN 0.281 nan 8.360 nan 0.000 0.450 90 E N 0.245 120.524 120.200 0.131 0.000 2.152 90 E HA -0.151 4.199 4.350 0.000 0.000 0.192 90 E C 1.811 178.461 176.600 0.082 0.000 0.983 90 E CA 0.643 57.093 56.400 0.082 0.000 0.818 90 E CB -0.137 29.595 29.700 0.054 0.000 0.758 90 E HN 0.302 nan 8.360 nan 0.000 0.467 91 Y N 1.434 121.707 120.300 -0.045 0.000 2.114 91 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 91 Y C 2.347 178.175 175.900 -0.120 0.000 1.143 91 Y CA 2.164 60.180 58.100 -0.139 0.000 1.135 91 Y CB -0.563 37.728 38.460 -0.282 0.000 0.980 91 Y HN 0.176 nan 8.280 nan 0.000 0.499 92 H N -0.499 118.519 119.070 -0.086 0.000 2.357 92 H HA -0.147 4.409 4.556 0.000 0.000 0.301 92 H C 2.086 177.431 175.328 0.028 0.000 1.082 92 H CA 1.506 57.496 56.048 -0.097 0.000 1.342 92 H CB -0.656 29.182 29.762 0.127 0.000 1.389 92 H HN 0.496 nan 8.280 nan 0.000 0.511 93 D N 0.934 121.449 120.400 0.192 0.000 2.149 93 D HA -0.118 4.522 4.640 0.000 0.000 0.198 93 D C 2.308 178.513 176.300 -0.159 0.000 0.990 93 D CA 1.296 55.212 54.000 -0.138 0.000 0.839 93 D CB -0.248 40.486 40.800 -0.111 0.000 0.948 93 D HN 0.416 nan 8.370 nan 0.000 0.460 94 G N 0.960 109.686 108.800 -0.122 0.000 2.418 94 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 94 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 94 G C 1.799 176.599 174.900 -0.166 0.000 1.158 94 G CA 0.465 45.484 45.100 -0.136 0.000 0.771 94 G HN 0.279 nan 8.290 nan 0.000 0.545 95 I N 0.817 121.254 120.570 -0.221 0.000 2.226 95 I HA -0.090 4.081 4.170 0.000 0.000 0.245 95 I C 2.615 178.669 176.117 -0.105 0.000 1.100 95 I CA 1.018 62.211 61.300 -0.179 0.000 1.374 95 I CB -0.991 36.880 38.000 -0.216 0.000 1.057 95 I HN 0.228 nan 8.210 nan 0.000 0.413 96 R N 1.326 121.769 120.500 -0.095 0.000 2.080 96 R HA -0.174 4.166 4.340 0.000 0.000 0.236 96 R C 2.492 178.717 176.300 -0.125 0.000 1.137 96 R CA 1.647 57.688 56.100 -0.098 0.000 0.943 96 R CB -0.139 30.042 30.300 -0.198 0.000 0.846 96 R HN 0.262 nan 8.270 nan 0.000 0.431 97 R N -0.389 120.018 120.500 -0.154 0.000 2.105 97 R HA -0.153 4.187 4.340 0.000 0.000 0.239 97 R C 2.459 178.663 176.300 -0.159 0.000 1.135 97 R CA 1.553 57.566 56.100 -0.144 0.000 0.967 97 R CB -0.303 29.915 30.300 -0.137 0.000 0.861 97 R HN 0.104 nan 8.270 nan 0.000 0.442 98 R N 1.375 121.765 120.500 -0.184 0.000 2.062 98 R HA -0.044 4.296 4.340 0.000 0.000 0.229 98 R C 1.814 177.882 176.300 -0.387 0.000 1.128 98 R CA 1.450 57.368 56.100 -0.303 0.000 0.960 98 R CB -0.157 29.986 30.300 -0.261 0.000 0.855 98 R HN -0.075 nan 8.270 nan 0.000 0.432 99 K N 1.123 121.427 120.400 -0.159 0.000 1.987 99 K HA -0.186 4.134 4.320 0.000 0.000 0.216 99 K C 1.964 178.551 176.600 -0.022 0.000 1.051 99 K CA 2.203 58.486 56.287 -0.006 0.000 0.942 99 K CB -0.514 32.001 32.500 0.025 0.000 0.722 99 K HN 0.436 nan 8.250 nan 0.000 0.444 100 E N 0.612 120.781 120.200 -0.051 0.000 2.171 100 E HA -0.225 4.125 4.350 0.000 0.000 0.197 100 E C 2.137 178.710 176.600 -0.045 0.000 0.997 100 E CA 0.802 57.181 56.400 -0.035 0.000 0.810 100 E CB 0.011 29.681 29.700 -0.050 0.000 0.738 100 E HN 0.213 nan 8.360 nan 0.000 0.467 101 Q N 0.272 120.003 119.800 -0.116 0.000 2.119 101 Q HA -0.164 4.176 4.340 0.000 0.000 0.201 101 Q C 1.883 177.848 176.000 -0.058 0.000 0.972 101 Q CA 1.447 57.178 55.803 -0.121 0.000 0.847 101 Q CB -0.145 28.468 28.738 -0.208 0.000 0.903 101 Q HN 0.488 nan 8.270 nan 0.000 0.433 102 H N -0.436 118.623 119.070 -0.019 0.000 2.389 102 H HA 0.017 4.573 4.556 -0.000 0.000 0.299 102 H C 1.789 177.115 175.328 -0.002 0.000 1.081 102 H CA 1.271 57.307 56.048 -0.019 0.000 1.345 102 H CB -0.292 29.453 29.762 -0.027 0.000 1.393 102 H HN 0.329 nan 8.280 nan 0.000 0.520 103 A N 0.363 123.258 122.820 0.125 0.000 1.902 103 A HA -0.155 4.165 4.320 0.000 0.000 0.217 103 A C 2.566 180.194 177.584 0.072 0.000 1.181 103 A CA 2.112 54.202 52.037 0.087 0.000 0.623 103 A CB -0.880 18.154 19.000 0.056 0.000 0.818 103 A HN 0.387 nan 8.150 nan 0.000 0.443 104 T N -0.010 114.573 114.554 0.049 0.000 2.962 104 T HA -0.075 4.275 4.350 0.000 0.000 0.270 104 T C 1.603 176.335 174.700 0.053 0.000 1.088 104 T CA 1.526 63.649 62.100 0.038 0.000 1.127 104 T CB -0.176 68.700 68.868 0.014 0.000 0.883 104 T HN 0.676 nan 8.240 nan 0.000 0.493 105 E N 0.929 121.171 120.200 0.070 0.000 2.112 105 E HA -0.054 4.296 4.350 0.000 0.000 0.190 105 E C 2.448 179.107 176.600 0.097 0.000 0.979 105 E CA 0.620 57.064 56.400 0.073 0.000 0.814 105 E CB -0.021 29.730 29.700 0.083 0.000 0.762 105 E HN 0.562 nan 8.360 nan 0.000 0.460 106 Q N 0.300 120.176 119.800 0.127 0.000 2.046 106 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 106 Q C 2.232 178.375 176.000 0.239 0.000 0.975 106 Q CA 1.549 57.504 55.803 0.252 0.000 0.836 106 Q CB -0.158 28.756 28.738 0.293 0.000 0.896 106 Q HN 0.172 nan 8.270 nan 0.000 0.428 107 T N 1.318 115.954 114.554 0.137 0.000 2.652 107 T HA -0.216 4.134 4.350 0.000 0.000 0.267 107 T C 1.974 176.717 174.700 0.071 0.000 1.039 107 T CA 1.440 63.589 62.100 0.082 0.000 1.153 107 T CB -0.416 68.484 68.868 0.053 0.000 0.863 107 T HN 0.431 nan 8.240 nan 0.000 0.428 108 A N 1.479 124.340 122.820 0.070 0.000 1.892 108 A HA -0.190 4.130 4.320 0.000 0.000 0.218 108 A C 2.197 179.822 177.584 0.069 0.000 1.188 108 A CA 2.202 54.273 52.037 0.055 0.000 0.631 108 A CB -0.564 18.465 19.000 0.048 0.000 0.822 108 A HN 0.350 nan 8.150 nan 0.000 0.447 109 K N 0.051 120.516 120.400 0.109 0.000 1.973 109 K HA 0.006 4.326 4.320 0.000 0.000 0.212 109 K C 1.732 178.404 176.600 0.120 0.000 1.047 109 K CA 1.738 58.107 56.287 0.138 0.000 0.937 109 K CB -0.655 31.978 32.500 0.221 0.000 0.721 109 K HN 0.464 nan 8.250 nan 0.000 0.440 110 I N 0.561 121.204 120.570 0.122 0.000 2.264 110 I HA -0.316 3.854 4.170 0.000 0.000 0.248 110 I C 1.766 177.868 176.117 -0.025 0.000 1.111 110 I CA 1.643 62.924 61.300 -0.033 0.000 1.382 110 I CB -0.406 37.477 38.000 -0.194 0.000 1.060 110 I HN 0.281 nan 8.210 nan 0.000 0.418 111 T N -0.047 114.509 114.554 0.004 0.000 2.833 111 T HA -0.227 4.123 4.350 0.000 0.000 0.269 111 T C 1.700 176.402 174.700 0.004 0.000 1.054 111 T CA 1.508 63.608 62.100 -0.001 0.000 1.135 111 T CB -0.196 68.678 68.868 0.009 0.000 0.869 111 T HN 0.507 nan 8.240 nan 0.000 0.466 112 E N 0.991 121.201 120.200 0.018 0.000 2.001 112 E HA -0.121 4.229 4.350 0.000 0.000 0.195 112 E C 2.156 178.762 176.600 0.011 0.000 1.002 112 E CA 1.036 57.448 56.400 0.019 0.000 0.819 112 E CB -0.324 29.396 29.700 0.033 0.000 0.769 112 E HN 0.407 nan 8.360 nan 0.000 0.454 113 L N 0.933 122.163 121.223 0.012 0.000 1.997 113 L HA -0.285 4.055 4.340 0.000 0.000 0.216 113 L C 2.880 179.743 176.870 -0.013 0.000 1.074 113 L CA 1.581 56.421 54.840 0.001 0.000 0.763 113 L CB -0.892 41.163 42.059 -0.006 0.000 0.890 113 L HN 0.317 nan 8.230 nan 0.000 0.434 114 A N -0.287 122.517 122.820 -0.027 0.000 1.859 114 A HA -0.250 4.070 4.320 0.000 0.000 0.217 114 A C 2.425 179.999 177.584 -0.015 0.000 1.198 114 A CA 1.770 53.790 52.037 -0.029 0.000 0.629 114 A CB -0.620 18.358 19.000 -0.037 0.000 0.830 114 A HN 0.270 nan 8.150 nan 0.000 0.446 115 R N -0.334 120.160 120.500 -0.010 0.000 2.134 115 R HA -0.220 4.120 4.340 0.000 0.000 0.248 115 R C 2.179 178.478 176.300 -0.002 0.000 1.143 115 R CA 2.034 58.132 56.100 -0.004 0.000 0.957 115 R CB -0.817 29.483 30.300 0.000 0.000 0.867 115 R HN 0.864 nan 8.270 nan 0.000 0.441 116 E N 0.478 120.678 120.200 -0.000 0.000 2.051 116 E HA -0.178 4.172 4.350 0.000 0.000 0.192 116 E C 1.767 178.367 176.600 -0.000 0.000 0.991 116 E CA 1.291 57.692 56.400 0.002 0.000 0.799 116 E CB 0.126 29.828 29.700 0.004 0.000 0.748 116 E HN 0.286 nan 8.360 nan 0.000 0.449 117 K N 0.125 120.523 120.400 -0.003 0.000 2.025 117 K HA -0.158 4.162 4.320 0.000 0.000 0.207 117 K C 2.375 178.973 176.600 -0.003 0.000 1.049 117 K CA 1.532 57.817 56.287 -0.004 0.000 0.933 117 K CB -0.132 32.362 32.500 -0.009 0.000 0.714 117 K HN 0.211 nan 8.250 nan 0.000 0.438 118 Q N 0.420 120.218 119.800 -0.005 0.000 2.181 118 Q HA -0.141 4.199 4.340 0.000 0.000 0.205 118 Q C 2.052 178.052 176.000 0.001 0.000 0.980 118 Q CA 0.942 56.744 55.803 -0.003 0.000 0.862 118 Q CB -0.047 28.687 28.738 -0.006 0.000 0.905 118 Q HN 0.272 nan 8.270 nan 0.000 0.429 119 I N 0.432 121.003 120.570 0.002 0.000 2.286 119 I HA -0.172 3.998 4.170 0.000 0.000 0.245 119 I C 2.285 178.405 176.117 0.005 0.000 1.104 119 I CA 1.100 62.403 61.300 0.004 0.000 1.397 119 I CB -1.289 36.713 38.000 0.003 0.000 1.072 119 I HN 0.120 nan 8.210 nan 0.000 0.417 120 A N 0.609 123.432 122.820 0.004 0.000 1.930 120 A HA -0.190 4.130 4.320 0.000 0.000 0.217 120 A C 2.190 179.779 177.584 0.008 0.000 1.175 120 A CA 1.379 53.419 52.037 0.005 0.000 0.627 120 A CB -0.472 18.530 19.000 0.004 0.000 0.815 120 A HN 0.488 nan 8.150 nan 0.000 0.443 121 E N 0.111 120.316 120.200 0.008 0.000 2.028 121 E HA -0.133 4.217 4.350 0.000 0.000 0.191 121 E C 1.906 178.517 176.600 0.018 0.000 0.988 121 E CA 1.220 57.628 56.400 0.013 0.000 0.799 121 E CB -0.379 29.328 29.700 0.011 0.000 0.755 121 E HN 0.584 nan 8.360 nan 0.000 0.447 122 L N 1.112 122.344 121.223 0.015 0.000 2.127 122 L HA -0.229 4.111 4.340 0.000 0.000 0.211 122 L C 2.643 179.522 176.870 0.015 0.000 1.089 122 L CA 1.259 56.110 54.840 0.017 0.000 0.757 122 L CB -0.382 41.685 42.059 0.013 0.000 0.899 122 L HN 0.099 nan 8.230 nan 0.000 0.434 123 K N 0.209 120.615 120.400 0.011 0.000 2.062 123 K HA -0.118 4.202 4.320 0.000 0.000 0.205 123 K C 2.188 178.793 176.600 0.008 0.000 1.051 123 K CA 1.079 57.371 56.287 0.008 0.000 0.941 123 K CB -0.023 32.480 32.500 0.006 0.000 0.719 123 K HN 0.242 nan 8.250 nan 0.000 0.440 124 A N 1.304 124.130 122.820 0.010 0.000 1.933 124 A HA -0.143 4.177 4.320 0.000 0.000 0.218 124 A C 2.015 179.606 177.584 0.011 0.000 1.175 124 A CA 1.241 53.284 52.037 0.010 0.000 0.628 124 A CB -0.576 18.432 19.000 0.013 0.000 0.814 124 A HN 0.380 nan 8.150 nan 0.000 0.444 125 L N 0.020 121.255 121.223 0.020 0.000 1.994 125 L HA -0.148 4.192 4.340 0.000 0.000 0.208 125 L C 2.221 179.092 176.870 0.002 0.000 1.071 125 L CA 2.318 57.172 54.840 0.022 0.000 0.745 125 L CB -0.570 41.518 42.059 0.049 0.000 0.892 125 L HN 0.335 nan 8.230 nan 0.000 0.431 126 K N -0.422 119.981 120.400 0.005 0.000 2.063 126 K HA -0.187 4.133 4.320 0.000 0.000 0.208 126 K C 1.970 178.565 176.600 -0.008 0.000 1.048 126 K CA 1.916 58.202 56.287 -0.002 0.000 0.928 126 K CB -0.260 32.241 32.500 0.002 0.000 0.713 126 K HN 0.518 nan 8.250 nan 0.000 0.442 127 E N 0.582 120.779 120.200 -0.005 0.000 2.072 127 E HA -0.155 4.195 4.350 0.000 0.000 0.191 127 E C 2.187 178.779 176.600 -0.013 0.000 0.985 127 E CA 0.960 57.356 56.400 -0.007 0.000 0.801 127 E CB -0.076 29.622 29.700 -0.004 0.000 0.750 127 E HN 0.166 nan 8.360 nan 0.000 0.452 128 S N 0.755 116.445 115.700 -0.016 0.000 2.353 128 S HA -0.234 4.236 4.470 0.000 0.000 0.222 128 S C 2.199 176.776 174.600 -0.039 0.000 1.035 128 S CA 1.832 60.017 58.200 -0.025 0.000 1.025 128 S CB -0.334 62.850 63.200 -0.027 0.000 0.902 128 S HN 0.250 nan 8.310 nan 0.000 0.440 129 S N 0.854 116.527 115.700 -0.046 0.000 2.359 129 S HA -0.174 4.296 4.470 0.000 0.000 0.222 129 S C 1.922 176.498 174.600 -0.040 0.000 1.038 129 S CA 1.775 59.941 58.200 -0.056 0.000 1.051 129 S CB -0.845 62.324 63.200 -0.051 0.000 0.944 129 S HN 0.606 nan 8.310 nan 0.000 0.433 130 E N 0.789 120.973 120.200 -0.027 0.000 2.160 130 E HA -0.077 4.273 4.350 0.000 0.000 0.195 130 E C 2.329 178.918 176.600 -0.019 0.000 0.991 130 E CA 0.976 57.363 56.400 -0.020 0.000 0.810 130 E CB -0.797 28.895 29.700 -0.014 0.000 0.742 130 E HN 0.557 nan 8.360 nan 0.000 0.466 131 S N 0.752 116.440 115.700 -0.020 0.000 2.383 131 S HA -0.106 4.364 4.470 0.000 0.000 0.227 131 S C 1.656 176.244 174.600 -0.019 0.000 1.026 131 S CA 0.883 59.073 58.200 -0.017 0.000 0.981 131 S CB -0.011 63.180 63.200 -0.016 0.000 0.818 131 S HN 0.194 nan 8.310 nan 0.000 0.472 132 N N 1.590 120.273 118.700 -0.028 0.000 2.142 132 N HA 0.005 4.745 4.740 0.000 0.000 0.186 132 N C 1.791 177.286 175.510 -0.024 0.000 1.023 132 N CA 1.445 54.477 53.050 -0.031 0.000 0.852 132 N CB -0.540 37.919 38.487 -0.047 0.000 0.998 132 N HN 0.462 nan 8.380 nan 0.000 0.424 133 I N 1.365 121.920 120.570 -0.025 0.000 2.264 133 I HA -0.283 3.887 4.170 0.000 0.000 0.248 133 I C 2.505 178.615 176.117 -0.011 0.000 1.111 133 I CA 1.174 62.461 61.300 -0.020 0.000 1.382 133 I CB -0.192 37.795 38.000 -0.021 0.000 1.060 133 I HN 0.160 nan 8.210 nan 0.000 0.418 134 K N 0.852 121.246 120.400 -0.009 0.000 2.025 134 K HA -0.195 4.125 4.320 0.000 0.000 0.207 134 K C 1.672 178.273 176.600 0.002 0.000 1.049 134 K CA 1.697 57.982 56.287 -0.002 0.000 0.933 134 K CB -0.006 32.492 32.500 -0.003 0.000 0.714 134 K HN 0.273 nan 8.250 nan 0.000 0.438 135 D N 0.730 121.129 120.400 -0.002 0.000 2.269 135 D HA -0.116 4.524 4.640 0.000 0.000 0.208 135 D C 1.883 178.186 176.300 0.005 0.000 0.963 135 D CA 0.613 54.613 54.000 0.001 0.000 0.864 135 D CB 0.140 40.938 40.800 -0.004 0.000 0.936 135 D HN 0.209 nan 8.370 nan 0.000 0.505 136 I N 1.567 122.138 120.570 0.001 0.000 2.202 136 I HA -0.200 3.970 4.170 0.000 0.000 0.242 136 I C 2.207 178.338 176.117 0.023 0.000 1.091 136 I CA 1.116 62.419 61.300 0.005 0.000 1.368 136 I CB -0.592 37.403 38.000 -0.008 0.000 1.058 136 I HN -0.018 nan 8.210 nan 0.000 0.410 137 K N 0.708 121.122 120.400 0.024 0.000 2.147 137 K HA -0.157 4.163 4.320 0.000 0.000 0.205 137 K C 2.032 178.677 176.600 0.075 0.000 1.049 137 K CA 1.002 57.322 56.287 0.054 0.000 0.936 137 K CB -0.054 32.468 32.500 0.037 0.000 0.722 137 K HN 0.367 nan 8.250 nan 0.000 0.446 138 K N 1.163 121.588 120.400 0.041 0.000 2.031 138 K HA -0.091 4.229 4.320 0.000 0.000 0.205 138 K C 2.088 178.705 176.600 0.028 0.000 1.049 138 K CA 1.168 57.472 56.287 0.030 0.000 0.939 138 K CB 0.021 32.530 32.500 0.015 0.000 0.717 138 K HN 0.067 nan 8.250 nan 0.000 0.438 139 K N 1.025 121.442 120.400 0.028 0.000 2.002 139 K HA -0.077 4.243 4.320 0.000 0.000 0.209 139 K C 2.190 178.815 176.600 0.041 0.000 1.048 139 K CA 1.129 57.431 56.287 0.024 0.000 0.930 139 K CB -0.232 32.279 32.500 0.019 0.000 0.714 139 K HN 0.047 nan 8.250 nan 0.000 0.438 140 L N 1.213 122.482 121.223 0.077 0.000 2.043 140 L HA -0.217 4.123 4.340 0.000 0.000 0.212 140 L C 2.672 179.630 176.870 0.147 0.000 1.075 140 L CA 1.232 56.158 54.840 0.145 0.000 0.752 140 L CB -0.353 41.816 42.059 0.183 0.000 0.891 140 L HN 0.302 nan 8.230 nan 0.000 0.432 141 E N 0.050 120.307 120.200 0.095 0.000 2.216 141 E HA -0.128 4.222 4.350 0.000 0.000 0.192 141 E C 2.088 178.606 176.600 -0.137 0.000 0.988 141 E CA 1.005 57.297 56.400 -0.180 0.000 0.834 141 E CB 0.237 29.894 29.700 -0.072 0.000 0.772 141 E HN 0.436 nan 8.360 nan 0.000 0.479 142 A N 1.499 124.290 122.820 -0.048 0.000 1.897 142 A HA -0.130 4.191 4.320 0.000 0.000 0.215 142 A C 2.047 179.607 177.584 -0.040 0.000 1.181 142 A CA 1.062 53.076 52.037 -0.039 0.000 0.620 142 A CB -0.184 18.807 19.000 -0.016 0.000 0.821 142 A HN 0.019 nan 8.150 nan 0.000 0.443 143 K N -0.082 120.304 120.400 -0.024 0.000 2.057 143 K HA -0.144 4.176 4.320 0.000 0.000 0.207 143 K C 2.106 178.686 176.600 -0.034 0.000 1.049 143 K CA 1.474 57.753 56.287 -0.014 0.000 0.931 143 K CB -0.546 31.962 32.500 0.013 0.000 0.714 143 K HN 0.561 nan 8.250 nan 0.000 0.440 144 R N 0.731 121.187 120.500 -0.073 0.000 2.097 144 R HA -0.131 4.209 4.340 0.000 0.000 0.236 144 R C 2.226 178.471 176.300 -0.092 0.000 1.135 144 R CA 1.256 57.289 56.100 -0.112 0.000 0.934 144 R CB -0.203 29.911 30.300 -0.310 0.000 0.846 144 R HN 0.028 nan 8.270 nan 0.000 0.431 145 L N 1.537 122.699 121.223 -0.102 0.000 2.013 145 L HA -0.249 4.091 4.340 0.000 0.000 0.212 145 L C 2.343 179.187 176.870 -0.043 0.000 1.073 145 L CA 1.925 56.723 54.840 -0.069 0.000 0.753 145 L CB -1.582 40.440 42.059 -0.062 0.000 0.890 145 L HN 0.439 nan 8.230 nan 0.000 0.432 146 D N -0.198 120.180 120.400 -0.036 0.000 2.117 146 D HA -0.200 4.440 4.640 0.000 0.000 0.197 146 D C 2.201 178.490 176.300 -0.019 0.000 0.987 146 D CA 0.984 54.971 54.000 -0.023 0.000 0.829 146 D CB 0.290 41.080 40.800 -0.018 0.000 0.961 146 D HN 0.289 nan 8.370 nan 0.000 0.460 147 R N 0.023 120.512 120.500 -0.019 0.000 2.081 147 R HA -0.103 4.237 4.340 0.000 0.000 0.235 147 R C 2.460 178.753 176.300 -0.013 0.000 1.131 147 R CA 0.758 56.850 56.100 -0.012 0.000 0.960 147 R CB -0.047 30.249 30.300 -0.008 0.000 0.856 147 R HN 0.283 nan 8.270 nan 0.000 0.436 148 I N 1.081 121.639 120.570 -0.020 0.000 2.142 148 I HA -0.284 3.886 4.170 0.000 0.000 0.240 148 I C 2.557 178.665 176.117 -0.015 0.000 1.078 148 I CA 1.468 62.758 61.300 -0.018 0.000 1.343 148 I CB -1.225 36.760 38.000 -0.025 0.000 1.046 148 I HN 0.312 nan 8.210 nan 0.000 0.405 149 Q N 0.646 120.436 119.800 -0.017 0.000 1.998 149 Q HA -0.180 4.160 4.340 0.000 0.000 0.209 149 Q C 1.223 177.217 176.000 -0.010 0.000 1.002 149 Q CA 1.721 57.516 55.803 -0.014 0.000 0.858 149 Q CB -0.110 28.619 28.738 -0.015 0.000 0.932 149 Q HN 0.226 nan 8.270 nan 0.000 0.416 154 S N -0.492 115.207 115.700 -0.003 0.000 2.540 154 S HA 0.251 4.721 4.470 0.000 0.000 0.222 154 S C 0.078 174.677 174.600 -0.002 0.000 1.008 154 S CA 0.055 58.254 58.200 -0.002 0.000 0.939 154 S CB 0.915 64.113 63.200 -0.002 0.000 0.865 154 S HN 0.172 nan 8.310 nan 0.000 0.499 155 T N 1.826 116.379 114.554 -0.002 0.000 2.949 155 T HA 0.440 4.790 4.350 0.000 0.000 0.300 155 T C -0.539 174.160 174.700 -0.002 0.000 0.988 155 T CA -0.510 61.589 62.100 -0.002 0.000 0.993 155 T CB 1.705 70.573 68.868 -0.002 0.000 0.984 155 T HN 0.041 nan 8.240 nan 0.000 0.442 156 S N 2.793 118.492 115.700 -0.002 0.000 2.481 156 S HA 0.278 4.748 4.470 0.000 0.000 0.243 156 S C -0.316 174.283 174.600 -0.001 0.000 1.152 156 S CA -0.573 57.626 58.200 -0.002 0.000 1.168 156 S CB -0.202 62.997 63.200 -0.002 0.000 0.835 156 S HN 0.754 nan 8.310 nan 0.000 0.474 157 D N 0.542 120.941 120.400 -0.001 0.000 2.575 157 D HA 0.425 5.065 4.640 0.000 0.000 0.250 157 D C 0.688 176.987 176.300 -0.001 0.000 1.279 157 D CA -0.485 53.515 54.000 -0.001 0.000 0.925 157 D CB 0.714 41.514 40.800 -0.001 0.000 1.261 157 D HN -0.279 nan 8.370 nan 0.000 0.567 158 K N 2.275 122.674 120.400 -0.001 0.000 1.977 158 K HA -0.198 4.122 4.320 0.000 0.000 0.231 158 K C 2.025 178.625 176.600 -0.001 0.000 1.040 158 K CA 2.151 58.437 56.287 -0.001 0.000 1.029 158 K CB -0.893 31.607 32.500 -0.001 0.000 0.737 158 K HN 0.514 nan 8.250 nan 0.000 0.446 159 A N 0.577 123.396 122.820 -0.000 0.000 2.001 159 A HA -0.319 4.001 4.320 0.000 0.000 0.224 159 A C 2.310 179.894 177.584 0.000 0.000 1.203 159 A CA 3.043 55.081 52.037 0.000 0.000 0.667 159 A CB -1.274 17.727 19.000 0.000 0.000 0.823 159 A HN 0.465 nan 8.150 nan 0.000 0.473 160 A N -0.086 122.734 122.820 0.000 0.000 1.832 160 A HA -0.176 4.144 4.320 0.000 0.000 0.214 160 A C 2.154 179.738 177.584 0.000 0.000 1.200 160 A CA 1.721 53.758 52.037 0.000 0.000 0.610 160 A CB -0.833 18.167 19.000 -0.000 0.000 0.842 160 A HN 0.786 nan 8.150 nan 0.000 0.444 161 Q N -0.712 119.088 119.800 -0.001 0.000 2.291 161 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 161 Q C 1.281 177.281 176.000 -0.001 0.000 0.976 161 Q CA 1.410 57.212 55.803 -0.001 0.000 0.875 161 Q CB -0.334 28.403 28.738 -0.002 0.000 0.927 161 Q HN 0.609 nan 8.270 nan 0.000 0.450 162 E N 1.686 121.886 120.200 0.000 0.000 2.072 162 E HA -0.081 4.269 4.350 0.000 0.000 0.190 162 E C 1.982 178.584 176.600 0.002 0.000 0.982 162 E CA 0.802 57.203 56.400 0.001 0.000 0.803 162 E CB -0.173 29.527 29.700 0.001 0.000 0.755 162 E HN 0.456 nan 8.360 nan 0.000 0.453 163 R N 0.538 121.039 120.500 0.002 0.000 2.073 163 R HA -0.017 4.323 4.340 0.000 0.000 0.234 163 R C 2.654 178.956 176.300 0.004 0.000 1.134 163 R CA 1.015 57.117 56.100 0.003 0.000 0.952 163 R CB -0.405 29.896 30.300 0.002 0.000 0.850 163 R HN 0.137 nan 8.270 nan 0.000 0.433 164 L N 0.617 121.841 121.223 0.003 0.000 2.083 164 L HA -0.183 4.157 4.340 0.000 0.000 0.209 164 L C 2.355 179.227 176.870 0.004 0.000 1.083 164 L CA 1.400 56.242 54.840 0.003 0.000 0.752 164 L CB -0.392 41.668 42.059 0.001 0.000 0.899 164 L HN 0.168 nan 8.230 nan 0.000 0.433 165 K N 0.376 120.778 120.400 0.002 0.000 2.026 165 K HA -0.180 4.140 4.320 0.000 0.000 0.208 165 K C 2.181 178.786 176.600 0.008 0.000 1.048 165 K CA 1.372 57.660 56.287 0.002 0.000 0.929 165 K CB -0.067 32.433 32.500 0.000 0.000 0.713 165 K HN 0.213 nan 8.250 nan 0.000 0.439 166 K N 0.952 121.357 120.400 0.008 0.000 2.063 166 K HA -0.198 4.122 4.320 0.000 0.000 0.208 166 K C 2.027 178.636 176.600 0.015 0.000 1.048 166 K CA 1.617 57.911 56.287 0.012 0.000 0.928 166 K CB -0.032 32.473 32.500 0.009 0.000 0.713 166 K HN 0.255 nan 8.250 nan 0.000 0.442 167 E N 0.508 120.715 120.200 0.013 0.000 2.072 167 E HA -0.141 4.209 4.350 0.000 0.000 0.191 167 E C 2.096 178.708 176.600 0.021 0.000 0.985 167 E CA 0.931 57.339 56.400 0.014 0.000 0.801 167 E CB -0.063 29.644 29.700 0.010 0.000 0.750 167 E HN 0.283 nan 8.360 nan 0.000 0.452 168 I N 1.716 122.298 120.570 0.020 0.000 2.163 168 I HA -0.265 3.905 4.170 0.000 0.000 0.240 168 I C 2.107 178.253 176.117 0.049 0.000 1.081 168 I CA 0.790 62.106 61.300 0.026 0.000 1.353 168 I CB -0.410 37.597 38.000 0.012 0.000 1.054 168 I HN 0.081 nan 8.210 nan 0.000 0.407 169 N N 1.101 119.826 118.700 0.041 0.000 2.094 169 N HA -0.263 4.477 4.740 0.000 0.000 0.191 169 N C 1.594 177.158 175.510 0.090 0.000 1.023 169 N CA 1.819 54.910 53.050 0.068 0.000 0.857 169 N CB -0.903 37.609 38.487 0.043 0.000 1.013 169 N HN 0.513 nan 8.380 nan 0.000 0.426 170 N N 0.547 119.278 118.700 0.052 0.000 2.069 170 N HA -0.182 4.558 4.740 0.000 0.000 0.191 170 N C 1.917 177.448 175.510 0.035 0.000 1.031 170 N CA 1.382 54.453 53.050 0.036 0.000 0.852 170 N CB -0.037 38.463 38.487 0.021 0.000 1.018 170 N HN 0.056 nan 8.380 nan 0.000 0.423 171 S N 0.097 115.823 115.700 0.045 0.000 2.359 171 S HA -0.303 4.167 4.470 0.000 0.000 0.222 171 S C 1.952 176.582 174.600 0.050 0.000 1.038 171 S CA 1.958 60.182 58.200 0.040 0.000 1.051 171 S CB -0.860 62.368 63.200 0.046 0.000 0.944 171 S HN 0.629 nan 8.310 nan 0.000 0.433 172 H N 1.347 120.415 119.070 -0.003 0.000 2.252 172 H HA -0.077 4.479 4.556 0.000 0.000 0.292 172 H C 1.979 177.305 175.328 -0.004 0.000 1.082 172 H CA 2.548 58.593 56.048 -0.004 0.000 1.229 172 H CB -0.822 28.938 29.762 -0.004 0.000 1.353 172 H HN 0.488 nan 8.280 nan 0.000 0.488 173 I N 0.346 120.803 120.570 -0.189 0.000 2.118 173 I HA -0.368 3.802 4.170 0.000 0.000 0.241 173 I C 2.607 178.620 176.117 -0.174 0.000 1.070 173 I CA 1.965 63.131 61.300 -0.222 0.000 1.327 173 I CB -0.513 37.456 38.000 -0.052 0.000 1.034 173 I HN 0.508 nan 8.210 nan 0.000 0.405 174 Q N 0.130 119.875 119.800 -0.093 0.000 2.119 174 Q HA -0.255 4.085 4.340 0.000 0.000 0.201 174 Q C 2.131 178.085 176.000 -0.077 0.000 0.972 174 Q CA 1.451 57.214 55.803 -0.067 0.000 0.847 174 Q CB -0.225 28.493 28.738 -0.034 0.000 0.903 174 Q HN 0.547 nan 8.270 nan 0.000 0.433 175 E N 0.703 120.853 120.200 -0.084 0.000 2.150 175 E HA -0.159 4.191 4.350 0.000 0.000 0.193 175 E C 2.071 178.613 176.600 -0.096 0.000 0.985 175 E CA 1.264 57.623 56.400 -0.068 0.000 0.814 175 E CB 0.140 29.819 29.700 -0.034 0.000 0.752 175 E HN 0.311 nan 8.360 nan 0.000 0.466 176 V N -1.777 118.031 119.914 -0.178 0.000 2.379 176 V HA -0.147 3.973 4.120 0.000 0.000 0.245 176 V C 2.200 178.234 176.094 -0.100 0.000 1.044 176 V CA 1.357 63.563 62.300 -0.157 0.000 1.036 176 V CB -0.553 31.127 31.823 -0.239 0.000 0.664 176 V HN 0.103 nan 8.190 nan 0.000 0.453 177 V N 0.486 120.341 119.914 -0.099 0.000 2.255 177 V HA -0.225 3.895 4.120 0.000 0.000 0.247 177 V C 3.012 179.078 176.094 -0.047 0.000 1.051 177 V CA 2.485 64.746 62.300 -0.064 0.000 1.018 177 V CB -0.882 30.908 31.823 -0.056 0.000 0.641 177 V HN 0.545 nan 8.190 nan 0.000 0.445 178 Q N 0.236 120.009 119.800 -0.046 0.000 2.119 178 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 178 Q C 2.458 178.439 176.000 -0.031 0.000 0.972 178 Q CA 2.206 57.989 55.803 -0.033 0.000 0.847 178 Q CB -0.976 27.745 28.738 -0.028 0.000 0.903 178 Q HN 0.881 nan 8.270 nan 0.000 0.433 179 T N -1.006 113.526 114.554 -0.037 0.000 2.821 179 T HA -0.012 4.338 4.350 0.000 0.000 0.267 179 T C 2.032 176.713 174.700 -0.033 0.000 1.046 179 T CA 0.714 62.795 62.100 -0.032 0.000 1.139 179 T CB -0.344 68.505 68.868 -0.032 0.000 0.871 179 T HN 0.140 nan 8.240 nan 0.000 0.454 180 I N 1.123 121.671 120.570 -0.036 0.000 2.493 180 I HA -0.074 4.096 4.170 0.000 0.000 0.254 180 I C 2.783 178.884 176.117 -0.028 0.000 1.160 180 I CA 1.174 62.455 61.300 -0.033 0.000 1.445 180 I CB -0.273 37.707 38.000 -0.034 0.000 1.086 180 I HN 0.251 nan 8.210 nan 0.000 0.433 181 K N 0.840 121.224 120.400 -0.026 0.000 2.155 181 K HA -0.182 4.138 4.320 0.000 0.000 0.203 181 K C 2.095 178.684 176.600 -0.018 0.000 1.052 181 K CA 0.918 57.193 56.287 -0.020 0.000 0.948 181 K CB 0.108 32.597 32.500 -0.019 0.000 0.728 181 K HN 0.110 nan 8.250 nan 0.000 0.448 182 L N 0.868 122.079 121.223 -0.021 0.000 2.007 182 L HA -0.107 4.233 4.340 0.000 0.000 0.205 182 L C 1.736 178.590 176.870 -0.026 0.000 1.073 182 L CA 1.469 56.297 54.840 -0.019 0.000 0.744 182 L CB -0.598 41.449 42.059 -0.020 0.000 0.898 182 L HN 0.089 nan 8.230 nan 0.000 0.435 183 L N -0.292 120.909 121.223 -0.037 0.000 2.043 183 L HA -0.230 4.110 4.340 0.000 0.000 0.212 183 L C 2.510 179.352 176.870 -0.046 0.000 1.075 183 L CA 2.278 57.086 54.840 -0.054 0.000 0.752 183 L CB -1.879 40.147 42.059 -0.056 0.000 0.891 183 L HN 0.305 nan 8.230 nan 0.000 0.432 184 T N -0.926 113.609 114.554 -0.031 0.000 2.720 184 T HA -0.218 4.132 4.350 0.000 0.000 0.268 184 T C 1.809 176.503 174.700 -0.010 0.000 1.037 184 T CA 1.633 63.721 62.100 -0.020 0.000 1.144 184 T CB -0.162 68.697 68.868 -0.016 0.000 0.864 184 T HN 0.454 nan 8.240 nan 0.000 0.444 185 E N 0.461 120.657 120.200 -0.007 0.000 2.072 185 E HA -0.090 4.260 4.350 0.000 0.000 0.191 185 E C 2.313 178.925 176.600 0.021 0.000 0.985 185 E CA 0.833 57.238 56.400 0.007 0.000 0.801 185 E CB -0.062 29.642 29.700 0.006 0.000 0.750 185 E HN 0.389 nan 8.360 nan 0.000 0.452 186 K N 0.548 120.951 120.400 0.005 0.000 2.025 186 K HA -0.120 4.200 4.320 0.000 0.000 0.207 186 K C 2.100 178.713 176.600 0.021 0.000 1.049 186 K CA 1.635 57.933 56.287 0.018 0.000 0.933 186 K CB -0.017 32.448 32.500 -0.058 0.000 0.714 186 K HN -0.007 nan 8.250 nan 0.000 0.438 187 T N 0.907 115.436 114.554 -0.042 0.000 2.759 187 T HA -0.166 4.184 4.350 0.000 0.000 0.269 187 T C 1.826 176.561 174.700 0.058 0.000 1.042 187 T CA 1.354 63.441 62.100 -0.023 0.000 1.140 187 T CB -0.309 68.537 68.868 -0.038 0.000 0.864 187 T HN 0.425 nan 8.240 nan 0.000 0.455 188 A N 1.547 124.394 122.820 0.047 0.000 1.933 188 A HA -0.103 4.217 4.320 0.000 0.000 0.218 188 A C 2.284 179.916 177.584 0.080 0.000 1.175 188 A CA 1.856 53.923 52.037 0.051 0.000 0.628 188 A CB -0.560 18.459 19.000 0.032 0.000 0.814 188 A HN 0.469 nan 8.150 nan 0.000 0.444 189 R N -2.070 118.499 120.500 0.115 0.000 2.075 189 R HA -0.151 4.189 4.340 0.000 0.000 0.232 189 R C 1.868 178.260 176.300 0.153 0.000 1.126 189 R CA 1.699 57.873 56.100 0.123 0.000 0.963 189 R CB -0.469 29.917 30.300 0.144 0.000 0.858 189 R HN 0.490 nan 8.270 nan 0.000 0.435 190 Y N 1.012 121.310 120.300 -0.004 0.000 2.224 190 Y HA -0.196 4.354 4.550 -0.001 0.000 0.289 190 Y C 2.530 178.428 175.900 -0.005 0.000 1.146 190 Y CA 1.774 59.872 58.100 -0.004 0.000 1.182 190 Y CB -0.437 38.021 38.460 -0.004 0.000 0.983 190 Y HN 0.305 nan 8.280 nan 0.000 0.524 191 Q N -0.156 119.734 119.800 0.150 0.000 2.083 191 Q HA -0.220 4.120 4.340 0.000 0.000 0.198 191 Q C 2.416 178.440 176.000 0.040 0.000 0.969 191 Q CA 1.347 57.196 55.803 0.078 0.000 0.838 191 Q CB -0.149 28.624 28.738 0.057 0.000 0.900 191 Q HN 0.386 nan 8.270 nan 0.000 0.436 192 Q N 0.749 120.570 119.800 0.035 0.000 2.061 192 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 192 Q C 1.938 177.935 176.000 -0.005 0.000 0.984 192 Q CA 1.577 57.388 55.803 0.013 0.000 0.846 192 Q CB -0.158 28.588 28.738 0.014 0.000 0.902 192 Q HN 0.142 nan 8.270 nan 0.000 0.421 193 K N 0.895 121.282 120.400 -0.022 0.000 2.057 193 K HA -0.079 4.241 4.320 0.000 0.000 0.206 193 K C 2.318 178.892 176.600 -0.042 0.000 1.050 193 K CA 0.834 57.090 56.287 -0.052 0.000 0.935 193 K CB -0.717 31.714 32.500 -0.114 0.000 0.715 193 K HN 0.381 nan 8.250 nan 0.000 0.439 194 L N 1.208 122.415 121.223 -0.026 0.000 2.017 194 L HA -0.194 4.146 4.340 0.000 0.000 0.208 194 L C 1.970 178.835 176.870 -0.009 0.000 1.073 194 L CA 1.648 56.481 54.840 -0.013 0.000 0.745 194 L CB -0.201 41.867 42.059 0.015 0.000 0.894 194 L HN 0.224 nan 8.230 nan 0.000 0.432 195 E N -0.495 119.703 120.200 -0.003 0.000 2.204 195 E HA -0.289 4.061 4.350 0.000 0.000 0.195 195 E C 1.918 178.512 176.600 -0.009 0.000 0.990 195 E CA 1.171 57.569 56.400 -0.003 0.000 0.821 195 E CB -0.068 29.633 29.700 0.001 0.000 0.750 195 E HN 0.602 nan 8.360 nan 0.000 0.477 196 E N 1.527 121.719 120.200 -0.014 0.000 2.072 196 E HA -0.193 4.157 4.350 0.000 0.000 0.191 196 E C 1.808 178.396 176.600 -0.020 0.000 0.985 196 E CA 1.004 57.393 56.400 -0.017 0.000 0.801 196 E CB 0.194 29.880 29.700 -0.022 0.000 0.750 196 E HN 0.100 nan 8.360 nan 0.000 0.452 197 K N 0.188 120.574 120.400 -0.024 0.000 2.026 197 K HA -0.187 4.133 4.320 0.000 0.000 0.208 197 K C 2.369 178.956 176.600 -0.022 0.000 1.048 197 K CA 1.679 57.951 56.287 -0.025 0.000 0.929 197 K CB -0.130 32.353 32.500 -0.029 0.000 0.713 197 K HN 0.164 nan 8.250 nan 0.000 0.439 198 Q N 0.208 119.997 119.800 -0.018 0.000 2.112 198 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 198 Q C 2.163 178.153 176.000 -0.016 0.000 0.987 198 Q CA 1.753 57.546 55.803 -0.017 0.000 0.858 198 Q CB -0.284 28.447 28.738 -0.012 0.000 0.905 198 Q HN 0.369 nan 8.270 nan 0.000 0.420 199 A N 1.224 124.035 122.820 -0.014 0.000 1.902 199 A HA -0.264 4.056 4.320 0.000 0.000 0.217 199 A C 1.978 179.553 177.584 -0.015 0.000 1.181 199 A CA 1.626 53.655 52.037 -0.013 0.000 0.623 199 A CB -0.594 18.400 19.000 -0.011 0.000 0.818 199 A HN 0.490 nan 8.150 nan 0.000 0.443 200 E N -0.075 120.115 120.200 -0.017 0.000 2.110 200 E HA -0.246 4.104 4.350 0.000 0.000 0.193 200 E C 1.996 178.584 176.600 -0.021 0.000 0.988 200 E CA 1.278 57.667 56.400 -0.018 0.000 0.804 200 E CB -0.271 29.417 29.700 -0.020 0.000 0.745 200 E HN 0.658 nan 8.360 nan 0.000 0.458 201 N N 0.653 119.338 118.700 -0.024 0.000 2.106 201 N HA -0.169 4.571 4.740 0.000 0.000 0.188 201 N C 2.201 177.693 175.510 -0.029 0.000 1.029 201 N CA 1.115 54.147 53.050 -0.030 0.000 0.848 201 N CB -0.189 38.278 38.487 -0.033 0.000 1.007 201 N HN 0.240 nan 8.380 nan 0.000 0.423 202 L N 2.225 123.434 121.223 -0.024 0.000 2.013 202 L HA -0.143 4.197 4.340 0.000 0.000 0.212 202 L C 2.634 179.494 176.870 -0.017 0.000 1.073 202 L CA 1.706 56.534 54.840 -0.020 0.000 0.753 202 L CB -0.821 41.230 42.059 -0.014 0.000 0.890 202 L HN 0.129 nan 8.230 nan 0.000 0.432 203 R N -0.651 119.840 120.500 -0.015 0.000 2.091 203 R HA -0.174 4.167 4.340 0.000 0.000 0.238 203 R C 2.188 178.481 176.300 -0.013 0.000 1.136 203 R CA 1.503 57.596 56.100 -0.012 0.000 0.959 203 R CB -0.461 29.832 30.300 -0.011 0.000 0.856 203 R HN 0.552 nan 8.270 nan 0.000 0.437 204 A N 0.860 123.669 122.820 -0.018 0.000 1.902 204 A HA -0.152 4.168 4.320 0.000 0.000 0.217 204 A C 2.146 179.719 177.584 -0.019 0.000 1.181 204 A CA 1.565 53.590 52.037 -0.020 0.000 0.623 204 A CB -0.538 18.446 19.000 -0.027 0.000 0.818 204 A HN 0.378 nan 8.150 nan 0.000 0.443 205 I N -0.460 120.095 120.570 -0.025 0.000 2.163 205 I HA -0.353 3.817 4.170 0.000 0.000 0.243 205 I C 2.764 178.878 176.117 -0.004 0.000 1.085 205 I CA 1.823 63.109 61.300 -0.023 0.000 1.347 205 I CB -0.531 37.450 38.000 -0.031 0.000 1.044 205 I HN 0.448 nan 8.210 nan 0.000 0.408 206 Q N 0.161 119.960 119.800 -0.003 0.000 2.170 206 Q HA -0.251 4.089 4.340 0.000 0.000 0.203 206 Q C 2.086 178.089 176.000 0.006 0.000 0.976 206 Q CA 1.378 57.184 55.803 0.004 0.000 0.858 206 Q CB -0.179 28.559 28.738 0.001 0.000 0.907 206 Q HN 0.524 nan 8.270 nan 0.000 0.433 207 E N 1.041 121.242 120.200 0.002 0.000 2.072 207 E HA -0.228 4.122 4.350 0.000 0.000 0.191 207 E C 1.868 178.473 176.600 0.008 0.000 0.985 207 E CA 1.012 57.414 56.400 0.003 0.000 0.801 207 E CB 0.184 29.883 29.700 -0.002 0.000 0.750 207 E HN 0.005 nan 8.360 nan 0.000 0.452 208 K N 1.533 121.939 120.400 0.009 0.000 2.002 208 K HA -0.220 4.100 4.320 0.000 0.000 0.209 208 K C 1.962 178.580 176.600 0.030 0.000 1.048 208 K CA 2.092 58.391 56.287 0.019 0.000 0.930 208 K CB -0.383 32.128 32.500 0.019 0.000 0.714 208 K HN 0.150 nan 8.250 nan 0.000 0.438 209 E N -0.742 119.477 120.200 0.032 0.000 2.097 209 E HA -0.178 4.172 4.350 0.000 0.000 0.196 209 E C 1.893 178.509 176.600 0.027 0.000 1.000 209 E CA 1.526 57.948 56.400 0.037 0.000 0.804 209 E CB -0.578 29.143 29.700 0.034 0.000 0.740 209 E HN 0.501 nan 8.360 nan 0.000 0.454 210 G N 0.426 109.237 108.800 0.019 0.000 2.469 210 G HA2 -0.323 3.637 3.960 0.000 0.000 0.219 210 G HA3 -0.323 3.637 3.960 0.000 0.000 0.219 210 G C 1.465 176.374 174.900 0.016 0.000 1.150 210 G CA 1.023 46.131 45.100 0.014 0.000 0.763 210 G HN 0.339 nan 8.290 nan 0.000 0.561 211 Q N -0.433 119.379 119.800 0.019 0.000 2.123 211 Q HA 0.148 4.488 4.340 0.000 0.000 0.199 211 Q C 2.668 178.683 176.000 0.025 0.000 0.966 211 Q CA 0.488 56.302 55.803 0.020 0.000 0.845 211 Q CB -0.177 28.573 28.738 0.019 0.000 0.907 211 Q HN 0.427 nan 8.270 nan 0.000 0.439 212 L N 0.635 121.877 121.223 0.032 0.000 1.976 212 L HA -0.275 4.065 4.340 0.000 0.000 0.209 212 L C 2.534 179.423 176.870 0.031 0.000 1.071 212 L CA 1.529 56.392 54.840 0.038 0.000 0.746 212 L CB -0.528 41.562 42.059 0.051 0.000 0.890 212 L HN 0.310 nan 8.230 nan 0.000 0.432 213 Q N -0.539 119.276 119.800 0.025 0.000 2.077 213 Q HA -0.344 3.996 4.340 0.000 0.000 0.206 213 Q C 2.160 178.169 176.000 0.015 0.000 0.989 213 Q CA 2.106 57.918 55.803 0.015 0.000 0.853 213 Q CB -0.328 28.415 28.738 0.008 0.000 0.907 213 Q HN 0.528 nan 8.270 nan 0.000 0.418 214 Q N 1.075 120.885 119.800 0.017 0.000 2.045 214 Q HA -0.255 4.085 4.340 0.000 0.000 0.206 214 Q C 1.747 177.761 176.000 0.024 0.000 0.991 214 Q CA 1.791 57.605 55.803 0.018 0.000 0.851 214 Q CB 0.037 28.785 28.738 0.016 0.000 0.911 214 Q HN 0.417 nan 8.270 nan 0.000 0.418 215 E N -0.158 120.057 120.200 0.025 0.000 2.077 215 E HA -0.196 4.154 4.350 0.000 0.000 0.193 215 E C 1.909 178.530 176.600 0.034 0.000 0.989 215 E CA 0.980 57.397 56.400 0.028 0.000 0.800 215 E CB -0.182 29.534 29.700 0.028 0.000 0.746 215 E HN 0.518 nan 8.360 nan 0.000 0.452 216 A N 0.621 123.461 122.820 0.033 0.000 2.019 216 A HA -0.141 4.179 4.320 0.000 0.000 0.219 216 A C 2.360 179.975 177.584 0.052 0.000 1.164 216 A CA 1.144 53.201 52.037 0.034 0.000 0.644 216 A CB -0.289 18.720 19.000 0.015 0.000 0.805 216 A HN 0.132 nan 8.150 nan 0.000 0.449 217 V N -0.799 119.146 119.914 0.051 0.000 2.649 217 V HA -0.055 4.065 4.120 0.000 0.000 0.248 217 V C 2.920 179.083 176.094 0.114 0.000 1.054 217 V CA 1.319 63.671 62.300 0.088 0.000 1.073 217 V CB -0.911 30.944 31.823 0.055 0.000 0.699 217 V HN 0.569 nan 8.190 nan 0.000 0.463 218 A N 0.224 123.082 122.820 0.064 0.000 1.902 218 A HA -0.270 4.050 4.320 0.000 0.000 0.217 218 A C 2.264 179.864 177.584 0.026 0.000 1.181 218 A CA 2.079 54.139 52.037 0.038 0.000 0.623 218 A CB -0.450 18.564 19.000 0.023 0.000 0.818 218 A HN 0.624 nan 8.150 nan 0.000 0.443 219 E N -1.439 118.784 120.200 0.038 0.000 2.031 219 E HA -0.263 4.087 4.350 0.000 0.000 0.193 219 E C 1.901 178.501 176.600 0.001 0.000 0.994 219 E CA 1.550 57.960 56.400 0.017 0.000 0.800 219 E CB -0.441 29.282 29.700 0.038 0.000 0.752 219 E HN 0.641 nan 8.360 nan 0.000 0.447 220 Y N 1.849 122.120 120.300 -0.048 0.000 2.040 220 Y HA -0.309 4.241 4.550 0.000 0.000 0.275 220 Y C 1.941 177.798 175.900 -0.071 0.000 1.171 220 Y CA 2.567 60.634 58.100 -0.054 0.000 1.123 220 Y CB -0.471 37.974 38.460 -0.025 0.000 0.963 220 Y HN 0.152 nan 8.280 nan 0.000 0.493 221 E N -0.326 119.771 120.200 -0.172 0.000 2.049 221 E HA -0.293 4.057 4.350 0.000 0.000 0.198 221 E C 2.219 178.668 176.600 -0.251 0.000 1.007 221 E CA 1.326 57.581 56.400 -0.242 0.000 0.809 221 E CB -0.338 29.330 29.700 -0.054 0.000 0.749 221 E HN 0.466 nan 8.360 nan 0.000 0.450 222 E N 1.369 121.471 120.200 -0.163 0.000 2.013 222 E HA -0.250 4.100 4.350 0.000 0.000 0.202 222 E C 1.944 178.417 176.600 -0.212 0.000 1.018 222 E CA 1.347 57.661 56.400 -0.144 0.000 0.834 222 E CB -0.052 29.591 29.700 -0.095 0.000 0.770 222 E HN 0.032 nan 8.360 nan 0.000 0.459 223 K N 0.442 120.668 120.400 -0.289 0.000 2.077 223 K HA -0.217 4.103 4.320 0.000 0.000 0.213 223 K C 2.308 178.664 176.600 -0.407 0.000 1.051 223 K CA 1.086 57.107 56.287 -0.443 0.000 0.929 223 K CB -0.934 31.055 32.500 -0.851 0.000 0.715 223 K HN 0.192 nan 8.250 nan 0.000 0.451 224 L N 1.653 122.613 121.223 -0.438 0.000 2.131 224 L HA -0.142 4.198 4.340 0.000 0.000 0.210 224 L C 1.934 178.692 176.870 -0.186 0.000 1.092 224 L CA 1.739 56.385 54.840 -0.324 0.000 0.759 224 L CB -0.211 41.556 42.059 -0.487 0.000 0.903 224 L HN 0.090 nan 8.230 nan 0.000 0.435 225 K N -1.510 118.785 120.400 -0.175 0.000 2.217 225 K HA -0.049 4.271 4.320 0.000 0.000 0.202 225 K C 1.703 178.256 176.600 -0.078 0.000 1.051 225 K CA 1.553 57.776 56.287 -0.106 0.000 0.952 225 K CB -0.159 32.284 32.500 -0.094 0.000 0.736 225 K HN 0.540 nan 8.250 nan 0.000 0.453 226 T N -1.191 113.310 114.554 -0.089 0.000 3.037 226 T HA 0.058 4.408 4.350 0.000 0.000 0.251 226 T C 1.704 176.379 174.700 -0.041 0.000 1.079 226 T CA -0.195 61.870 62.100 -0.058 0.000 1.067 226 T CB -0.057 68.777 68.868 -0.056 0.000 0.948 226 T HN -0.008 nan 8.240 nan 0.000 0.496 227 L N 2.734 123.926 121.223 -0.052 0.000 2.010 227 L HA -0.168 4.172 4.340 0.000 0.000 0.219 227 L C 2.374 179.248 176.870 0.006 0.000 1.077 227 L CA 2.316 57.154 54.840 -0.004 0.000 0.773 227 L CB -1.510 40.556 42.059 0.012 0.000 0.892 227 L HN 0.277 nan 8.230 nan 0.000 0.436 228 T N -1.266 113.286 114.554 -0.003 0.000 2.737 228 T HA -0.186 4.164 4.350 0.000 0.000 0.269 228 T C 1.886 176.585 174.700 -0.002 0.000 1.040 228 T CA 1.719 63.819 62.100 -0.000 0.000 1.142 228 T CB -0.373 68.494 68.868 -0.002 0.000 0.861 228 T HN 0.266 nan 8.240 nan 0.000 0.456 229 V N 1.081 120.992 119.914 -0.004 0.000 2.446 229 V HA -0.043 4.077 4.120 0.000 0.000 0.244 229 V C 2.327 178.421 176.094 0.000 0.000 1.039 229 V CA 1.264 63.563 62.300 -0.002 0.000 1.045 229 V CB -0.473 31.347 31.823 -0.004 0.000 0.681 229 V HN 0.500 nan 8.190 nan 0.000 0.459 230 E N 0.393 120.594 120.200 0.002 0.000 2.331 230 E HA -0.180 4.170 4.350 0.000 0.000 0.199 230 E C 2.009 178.609 176.600 0.000 0.000 1.008 230 E CA 1.594 57.998 56.400 0.006 0.000 0.843 230 E CB -0.093 29.617 29.700 0.017 0.000 0.761 230 E HN 0.709 nan 8.360 nan 0.000 0.507 231 V N -2.433 117.478 119.914 -0.005 0.000 2.581 231 V HA -0.086 4.034 4.120 0.000 0.000 0.240 231 V C 1.963 178.047 176.094 -0.017 0.000 1.054 231 V CA 0.545 62.831 62.300 -0.022 0.000 1.076 231 V CB -0.520 31.285 31.823 -0.030 0.000 0.748 231 V HN 0.015 nan 8.190 nan 0.000 0.474 232 Q N 1.032 120.829 119.800 -0.005 0.000 2.197 232 Q HA -0.117 4.223 4.340 0.000 0.000 0.207 232 Q C 1.016 177.027 176.000 0.018 0.000 0.984 232 Q CA 1.666 57.474 55.803 0.007 0.000 0.869 232 Q CB -0.191 28.552 28.738 0.009 0.000 0.906 232 Q HN 0.775 nan 8.270 nan 0.000 0.426 236 K N 1.186 121.647 120.400 0.102 0.000 2.034 236 K HA -0.279 4.041 4.320 0.000 0.000 0.214 236 K C 1.662 178.312 176.600 0.083 0.000 1.051 236 K CA 2.718 59.053 56.287 0.081 0.000 0.931 236 K CB -0.149 32.382 32.500 0.051 0.000 0.715 236 K HN 0.564 nan 8.250 nan 0.000 0.446 237 N N -0.505 118.246 118.700 0.086 0.000 2.149 237 N HA -0.153 4.587 4.740 0.000 0.000 0.188 237 N C 0.639 176.216 175.510 0.111 0.000 1.019 237 N CA 0.856 53.953 53.050 0.078 0.000 0.857 237 N CB -0.324 38.206 38.487 0.071 0.000 0.997 237 N HN 0.236 nan 8.380 nan 0.000 0.426 241 E N 0.756 120.865 120.200 -0.152 0.000 2.415 241 E HA 0.045 4.395 4.350 0.000 0.000 0.197 241 E C 1.396 177.843 176.600 -0.256 0.000 1.007 241 E CA 0.468 56.774 56.400 -0.157 0.000 0.890 241 E CB 0.694 30.325 29.700 -0.117 0.000 0.891 241 E HN -0.026 nan 8.360 nan 0.000 0.496 242 V N 0.067 119.733 119.914 -0.413 0.000 2.403 242 V HA -0.056 4.064 4.120 0.000 0.000 0.239 242 V C 1.421 177.221 176.094 -0.490 0.000 1.041 242 V CA 1.265 63.223 62.300 -0.569 0.000 1.051 242 V CB -0.246 31.018 31.823 -0.931 0.000 0.704 242 V HN 0.100 nan 8.190 nan 0.000 0.472 243 F N -0.062 119.795 119.950 -0.155 0.000 2.287 243 F HA 0.329 4.856 4.527 0.000 0.000 0.276 243 F C -0.243 175.504 175.800 -0.089 0.000 1.047 243 F CA -0.796 57.130 58.000 -0.123 0.000 1.194 243 F CB -2.367 36.542 39.000 -0.152 0.000 1.118 243 F HN 0.167 nan 8.300 nan 0.000 0.556 244 P HA 0.000 nan 4.420 nan 0.000 0.216 244 P CA 0.000 63.129 63.100 0.048 0.000 0.800 244 P CB 0.000 31.718 31.700 0.031 0.000 0.726